Parallel Execution: Process Information ============================================================================== Rank Node Name NodeID MyNodeRank NodeMaster 0 h23 0 0 0 1 h23 0 1 -1 2 h23 0 2 -1 3 h23 0 3 -1 4 h23 0 4 -1 5 h23 0 5 -1 ============================================================================== May use up to 30630MB of RAM as shared memory on node 0 ******************************************************************************* * * * -------------------------------- * * Amsterdam Modeling Suite (AMS) 2020.101 * * -------------------------------- * * r89258 2020-10-30 * * * * * * ================= * * | | * * | A M S | * * | | * * ================= * * * * * * Online information and documentation: https://www.scm.com/support/ * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using AMS results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of AMS, https://www.scm.com/license-terms/ * * * ********************** x86_64_linux_intel / intelmpi ************************ Licensed to: Prof Soldatov / Center of Nanoscale Structure of Matter, Southern Federal University / Rostov / RUSSIA SCM User ID: u7777 AMS 2020.101 RunTime: Jul20-2021 15:03:43 Nodes: 1 Procs: 6 AMS jobname: ams AMS jobid : 531359858 Start directory: /home/aram/jobs/LAPTOP-HA2LUPVJC/ADF_DATA/Ru/2nd_calculation_from_aram/propene_top-1/tmp.aram.2108917.0.noindex/ Results directory: /home/aram/jobs/LAPTOP-HA2LUPVJC/ADF_DATA/Ru/2nd_calculation_from_aram/propene_top-1/propene_top-2.results/ Scratch directory: /tmp/amstmp_ams_kid0.531359858/ Communication costs MPI_COMM_WORLD: 1.417 usec per message, 0.0066 usec per 8-byte item Communication costs for intra-node: 1.381 usec per message, 0.0065 usec per 8-byte item RNG seed: -701991053 -1961382088 -918495566 -1015327059 -2075748685 1488463695 -410641013 -1562590611 ******************************************************************** * ADF 2020.101 RunTime: Jul20-2021 15:03:43 Nodes: 1 Procs: 6 * ******************************************************************** *************************** * GEOMETRY OPTIMIZATION * *************************** Optimization Method Quasi Newton Optimization Coordinates Delocalized Coordinates Optimize lattice F ------------------------------------------------------ Convergence criteria (Hartree,Angstrom) ------------------------------------------------------ Maximum gradient 0.001000000000 Maximum rms gradient 0.000666666667 Maximum step allowed 0.010000000000 Maximum rms step allowed 0.006666666667 Maximum energy change allowe 0.000250000000 Maximum stress energy allowe 0.000500000000 Initial model Hessian Automatic Hessian ------------------------------------ Quasi-Newton Optimizer Parameters ------------------------------------ Hessian Update Method BFGS Maximum number of steps 250 First GDIIS cycle 0 Maximum GDIIS vectors 0 Trust radius (bohr) 0.200000 Trust radius varies T Constraints converged at all steps T Use projector T Rigid motions settings for: old optimizer Atomic rotations (x,y,z): T T T Atomic translations (x,y,z): T T T Tolerance: 1.000000000000000E-006 -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.53066898 -4.46258984 3.65135049 2 C -1.21726406 -4.09584488 5.26059948 3 O -0.83150713 -4.36825118 6.30433034 4 Br 0.57493145 -2.49216398 3.00388406 5 Ru -1.82195228 -3.64595418 3.40766521 6 Ru -0.30361774 0.00887574 3.97269037 7 Br -0.85094386 -5.93861909 2.64738987 8 O -2.24173390 -3.14666160 0.33402763 9 C -2.14365742 -3.29147780 1.46615601 10 Br -2.70030194 -1.24532298 4.29156113 11 H -1.69581151 -0.40822973 1.43669359 12 O 0.41469951 -0.88972796 6.81383930 13 O 2.35547589 1.46088226 3.69739679 14 C 0.14977887 -0.55516605 5.73997230 15 C 1.34440472 0.89912633 3.79934287 16 O -4.56244244 -4.96063573 3.79176358 17 C -0.89031941 0.30257136 1.60210821 18 C -1.15865661 1.54809017 2.10319251 19 C -0.02562273 2.59105472 2.09549980 20 H -2.14523114 1.92904353 2.32215650 21 Br -1.22235209 2.05906662 4.99911356 22 H 0.07315386 0.06420260 1.16032566 23 H 0.83646842 2.18985306 2.60758972 24 H -0.35798375 3.48738627 2.59801935 25 H 0.23924233 2.82735451 1.07549543 Total System Charge 0.00000 Bonding info available! ---------------- ADF Engine Input ---------------- Basis Type TZP End XC GGA BLYP DISPERSION GRIMME3 BJDAMP End NumericalQuality Good Title: *** (NO TITLE) *** Bad geometry: could not add a dihedral for atom 3 Bad geometry: could not add a dihedral for atom 8 Bad geometry: could not add a dihedral for atom 12 Bad geometry: could not add a dihedral for atom 13 Bad geometry: could not add a dihedral for atom 16 Using automatic Hessian for delocalized coordinates. *** GOStep1 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.002480 -0.002470 -0.000900 2 C 0.001703 -0.000271 -0.001095 3 O -0.000154 -0.000243 0.000734 4 Br 0.001733 -0.017255 -0.005952 5 Ru 0.004668 -0.000942 -0.000261 6 Ru -0.010073 0.048302 0.002459 7 Br -0.002188 0.001463 0.001004 8 O 0.002100 -0.002081 0.005254 9 C -0.000074 0.000842 -0.007796 10 Br -0.001969 0.002119 0.005322 11 H -0.001305 0.001920 -0.000805 12 O 0.003787 -0.004737 0.011209 13 O -0.008976 0.010092 -0.015246 14 C -0.007130 0.013044 -0.011607 15 C -0.020879 0.028470 -0.009760 16 O 0.000310 0.000492 0.000342 17 C 0.024341 -0.002540 -0.000846 18 C -0.057971 -0.006815 0.036421 19 C 0.039975 0.005032 0.006327 20 H 0.010821 0.014072 -0.007445 21 Br 0.027142 -0.040333 -0.044558 22 H -0.001969 -0.000343 -0.001189 23 H 0.006104 -0.027982 0.024584 24 H -0.002404 -0.013954 -0.007519 25 H -0.005111 -0.005884 0.021323 ---------------------------------------- Mulliken charges used for AMS results%charges... ---------------------------------------------------------------------- Geometry Convergence after Step 1 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.36426485 Hartree energy change -5.36426485 0.00025000 F constrained gradient max 0.05797123 0.00100000 F constrained gradient rms 0.01598308 0.00066667 F gradient max 0.05797196 gradient rms 0.01598308 cart. step max 0.14967942 0.01000000 F cart. step rms 0.04763069 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.53227642 -4.45373008 3.63849104 2 C -1.22921993 -4.10236364 5.25944102 3 O -0.84992948 -4.38075927 6.30377426 4 Br 0.58242673 -2.49216676 3.02332803 5 Ru -1.82087014 -3.64157281 3.40504327 6 Ru -0.28960066 0.00323947 3.99595162 7 Br -0.84588357 -5.92947613 2.63306104 8 O -2.24145374 -3.11187055 0.33541555 9 C -2.14020840 -3.26960077 1.46701897 10 Br -2.69186223 -1.24365957 4.29821122 11 H -1.68161518 -0.42967481 1.49212761 12 O 0.42499891 -0.92198480 6.82700295 13 O 2.44428771 1.33344982 3.84707621 14 C 0.16324337 -0.57922254 5.75851725 15 C 1.39521266 0.83641650 3.88710046 16 O -4.56588561 -4.95008575 3.77220266 17 C -0.87730510 0.28940329 1.62458419 18 C -1.15082981 1.54297109 2.09202779 19 C -0.07341190 2.64049192 2.00860626 20 H -2.14323328 1.90835826 2.32036193 21 Br -1.20844797 2.04716872 5.07859962 22 H 0.08068993 0.04737112 1.17214057 23 H 0.83304221 2.33098603 2.49006372 24 H -0.43356279 3.54367590 2.48831141 25 H 0.13978275 2.84949753 0.96370511 Total System Charge 0.00000 Bonding info available! *** GOStep2 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.001827 -0.001783 -0.000527 2 C 0.001070 0.000026 -0.000516 3 O -0.000048 -0.000242 0.000169 4 Br 0.001622 -0.016418 -0.005298 5 Ru 0.004849 -0.001522 -0.000508 6 Ru -0.013726 0.040780 -0.003826 7 Br -0.001836 0.001176 0.000875 8 O 0.001571 -0.001302 -0.000281 9 C 0.000125 0.000625 -0.002143 10 Br -0.001067 0.001741 0.005351 11 H -0.002079 0.001651 -0.001004 12 O -0.000153 -0.001367 0.000475 13 O 0.006235 0.003794 -0.005763 14 C 0.001562 0.010057 0.000066 15 C -0.015583 0.011825 0.006105 16 O -0.000017 0.000195 0.000252 17 C 0.019986 -0.000161 0.000384 18 C -0.050706 -0.016277 0.031199 19 C 0.040039 0.006003 0.005122 20 H 0.009448 0.015540 -0.009226 21 Br 0.020635 -0.034391 -0.030764 22 H -0.001653 -0.000491 -0.001054 23 H -0.015804 -0.005345 0.002105 24 H -0.001050 -0.009772 -0.004880 25 H -0.001593 -0.004343 0.013688 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.20490E-01, dE(actual): -0.15546E-01, Trust radius: 0.400000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 2 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.37981124 Hartree energy change -0.01554639 0.00025000 F constrained gradient max 0.05070894 0.00100000 F constrained gradient rms 0.01282173 0.00066667 F gradient max 0.05070934 gradient rms 0.01282173 cart. step max 0.18544860 0.01000000 F cart. step rms 0.05255764 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.52892351 -4.44425324 3.60933296 2 C -1.26393680 -4.09380877 5.26113965 3 O -0.90650504 -4.36790079 6.31414764 4 Br 0.59567912 -2.48126574 3.06344779 5 Ru -1.81824222 -3.62949364 3.39609785 6 Ru -0.27539005 -0.00976636 4.04829599 7 Br -0.80802205 -5.89866326 2.60809957 8 O -2.28641915 -3.04479877 0.34364694 9 C -2.14566933 -3.22820639 1.46708265 10 Br -2.69773710 -1.23277758 4.27037376 11 H -1.65084388 -0.47529379 1.59213674 12 O 0.43531638 -0.99980761 6.85934989 13 O 2.42382466 1.37156666 3.88284074 14 C 0.16275206 -0.63854530 5.80019863 15 C 1.42362044 0.79282110 3.91446876 16 O -4.56191176 -4.94536909 3.72964289 17 C -0.84642762 0.25091579 1.66907039 18 C -1.09943156 1.52309668 2.07846636 19 C -0.09383762 2.67180959 1.91063721 20 H -2.09931228 1.83575371 2.36658532 21 Br -1.22219707 2.01901623 5.23209164 22 H 0.10508062 -0.01205637 1.21274110 23 H 0.89021678 2.44834262 2.30461512 24 H -0.45802257 3.57291974 2.40997781 25 H 0.01442759 2.88262674 0.83767636 Total System Charge 0.00000 Bonding info available! *** GOStep3 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.001185 -0.000576 0.000565 2 C -0.000986 0.000608 -0.000245 3 O 0.000487 -0.000140 -0.000081 4 Br 0.001994 -0.013781 -0.004586 5 Ru 0.004509 -0.002652 -0.001002 6 Ru -0.010310 0.038252 0.000507 7 Br -0.000710 0.000490 0.000265 8 O 0.000190 -0.001278 -0.000195 9 C 0.000935 0.002041 -0.001204 10 Br 0.000126 0.000796 0.002075 11 H -0.001753 -0.000722 -0.001277 12 O 0.000663 0.001047 -0.000829 13 O -0.014522 0.001862 0.000484 14 C -0.000761 0.002015 0.002463 15 C 0.013490 -0.003378 -0.003334 16 O 0.000118 0.000019 -0.000125 17 C 0.003587 0.003009 0.005304 18 C -0.027599 -0.022588 0.012502 19 C 0.025046 0.005280 0.003783 20 H 0.003101 0.009264 -0.006204 21 Br 0.009619 -0.019911 -0.011942 22 H -0.000033 0.000649 0.001342 23 H -0.007025 0.002182 0.002134 24 H -0.000205 -0.000326 -0.000941 25 H 0.001225 -0.002161 0.000540 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.81221E-02, dE(actual): -0.99471E-02, Trust radius: 0.800000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 3 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.38975830 Hartree energy change -0.00994706 0.00025000 F constrained gradient max 0.03825144 0.00100000 F constrained gradient rms 0.00836633 0.00066667 F gradient max 0.03824985 gradient rms 0.00836633 cart. step max 0.20483847 0.01000000 F cart. step rms 0.05640655 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.51905885 -4.43671141 3.61263727 2 C -1.27700541 -4.04690045 5.27006472 3 O -0.94419678 -4.29747291 6.33679597 4 Br 0.60314755 -2.46242918 3.07095685 5 Ru -1.81665323 -3.61090575 3.39339982 6 Ru -0.26679777 -0.02325297 4.07063143 7 Br -0.76811388 -5.87156236 2.62580807 8 O -2.34422279 -3.04148559 0.34942345 9 C -2.16897693 -3.22798386 1.46714257 10 Br -2.71585929 -1.20425239 4.20248389 11 H -1.56092752 -0.50476348 1.62491860 12 O 0.37843838 -1.09625917 6.86849405 13 O 2.50515641 1.22307721 3.91341702 14 C 0.13666839 -0.70222579 5.81239664 15 C 1.43068236 0.78652965 3.94188821 16 O -4.54852905 -4.94417259 3.73713165 17 C -0.77350557 0.23942657 1.67438563 18 C -1.04811674 1.51665847 2.05480911 19 C -0.13970800 2.71973865 1.85913371 20 H -2.05141562 1.72666692 2.42673775 21 Br -1.25476462 2.02092257 5.28848866 22 H 0.18236450 -0.01551284 1.22020330 23 H 0.91528039 2.53696082 2.09977665 24 H -0.48107465 3.56785064 2.46614646 25 H -0.18472322 3.01492140 0.79489227 Total System Charge 0.00000 Bonding info available! *** GOStep4 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000014 -0.000089 0.000603 2 C -0.000631 -0.000181 -0.000998 3 O -0.000188 0.000328 0.000126 4 Br 0.001780 -0.011428 -0.004149 5 Ru 0.003062 -0.000679 -0.000298 6 Ru 0.000761 0.015312 0.002459 7 Br 0.000173 0.000188 -0.000181 8 O -0.000169 -0.000936 0.000807 9 C 0.000352 0.001304 -0.001117 10 Br -0.001989 0.001562 -0.000207 11 H -0.000414 -0.000723 -0.001416 12 O 0.000808 0.001559 0.002483 13 O 0.006836 -0.003260 0.003150 14 C -0.001821 -0.004253 -0.000729 15 C -0.010858 0.009926 -0.007862 16 O -0.000010 0.000100 -0.000203 17 C -0.009525 -0.001082 0.008941 18 C -0.004301 -0.008004 -0.004003 19 C 0.006616 0.000640 0.001354 20 H -0.000505 -0.002029 0.001971 21 Br 0.003579 -0.007729 -0.003374 22 H 0.001701 0.000832 0.003493 23 H 0.004614 0.004510 0.003694 24 H -0.001078 0.004340 0.001212 25 H 0.001223 -0.000207 -0.005756 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.43795E-02, dE(actual): -0.47253E-02, Trust radius: 0.800000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 4 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.39448360 Hartree energy change -0.00472530 0.00025000 F constrained gradient max 0.01531033 0.00100000 F constrained gradient rms 0.00421163 0.00066667 F gradient max 0.01531054 gradient rms 0.00421163 cart. step max 0.15507772 0.01000000 F cart. step rms 0.04137413 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.52095457 -4.44370907 3.64028685 2 C -1.27231258 -4.01661827 5.28109916 3 O -0.93398432 -4.25390368 6.34909987 4 Br 0.59147368 -2.45532647 3.05785548 5 Ru -1.82481845 -3.61263900 3.40011690 6 Ru -0.26870277 -0.03523794 4.06457559 7 Br -0.76282722 -5.87704748 2.66042044 8 O -2.38297206 -3.07985876 0.35553884 9 C -2.19683128 -3.25909386 1.47294721 10 Br -2.72907610 -1.19435808 4.15696538 11 H -1.48464224 -0.49736530 1.59638197 12 O 0.31375350 -1.17278492 6.84885266 13 O 2.49846660 1.23023402 3.95481415 14 C 0.10384552 -0.74619549 5.79903100 15 C 1.44590915 0.74471291 3.97399643 16 O -4.54614029 -4.95639179 3.77843148 17 C -0.71021854 0.25821835 1.65055933 18 C -1.01490892 1.52734459 2.04213426 19 C -0.15442442 2.74748109 1.84939946 20 H -2.01822565 1.69111403 2.43928561 21 Br -1.26622093 2.02918294 5.28702980 22 H 0.24799612 0.02465725 1.18875734 23 H 0.92335823 2.54670020 1.94469893 24 H -0.42682247 3.53522570 2.56168960 25 H -0.32263193 3.13252122 0.82819600 Total System Charge 0.00000 Bonding info available! *** GOStep5 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.000155 0.000373 0.000214 2 C -0.000430 0.000419 -0.001142 3 O -0.000030 0.000394 0.000377 4 Br 0.001875 -0.008977 -0.003163 5 Ru 0.002449 -0.000619 -0.000091 6 Ru -0.006040 0.015432 -0.000712 7 Br 0.000366 -0.000038 -0.000334 8 O -0.000150 -0.000409 -0.000406 9 C -0.000278 0.000244 0.000499 10 Br -0.001007 0.000345 0.000221 11 H 0.000302 0.001352 -0.001241 12 O -0.001435 0.001499 0.000762 13 O 0.002530 0.001634 0.002180 14 C 0.003580 -0.005481 -0.000216 15 C -0.002202 -0.002931 -0.003910 16 O -0.000048 -0.000081 -0.000130 17 C -0.008041 -0.004288 0.007742 18 C 0.004008 0.004129 -0.004881 19 C -0.003631 -0.001434 -0.001528 20 H -0.000462 -0.004694 0.004504 21 Br -0.000005 -0.001974 -0.000397 22 H 0.001773 0.000169 0.002649 23 H 0.006341 0.002476 0.002486 24 H -0.001152 0.002494 0.000811 25 H 0.001532 -0.000038 -0.004296 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.14499E-02, dE(actual): -0.20380E-02, Trust radius: 0.800000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 5 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.39652163 Hartree energy change -0.00203804 0.00025000 F constrained gradient max 0.01543393 0.00100000 F constrained gradient rms 0.00332587 0.00066667 F gradient max 0.01543399 gradient rms 0.00332587 cart. step max 0.21128570 0.01000000 F cart. step rms 0.04669028 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.53263430 -4.42992280 3.63914639 2 C -1.28834763 -4.02432615 5.29393506 3 O -0.95404548 -4.28533603 6.35746761 4 Br 0.59315484 -2.45208185 3.08943769 5 Ru -1.83164308 -3.60626225 3.41197084 6 Ru -0.25930901 -0.04165733 4.06932845 7 Br -0.77572345 -5.87410585 2.67304839 8 O -2.37332252 -3.04856999 0.36969259 9 C -2.19254584 -3.24331296 1.48517871 10 Br -2.72827367 -1.18095347 4.14315128 11 H -1.39056931 -0.52765283 1.57965203 12 O 0.30409583 -1.17725281 6.85571391 13 O 2.50541097 1.22646515 3.97259155 14 C 0.08305909 -0.74201392 5.81157313 15 C 1.46044010 0.73046639 3.99988309 16 O -4.56094240 -4.93799618 3.77083633 17 C -0.64302946 0.25469488 1.63035835 18 C -0.99887784 1.50828611 2.03167941 19 C -0.19081359 2.74737129 1.83963046 20 H -2.00670211 1.63811027 2.42974506 21 Br -1.26853897 2.05333994 5.26864875 22 H 0.31661456 0.05886028 1.15409763 23 H 0.88286924 2.53417902 1.73341324 24 H -0.34327497 3.45115461 2.66361447 25 H -0.51896294 3.23537866 0.90836935 Total System Charge 0.00000 Bonding info available! *** GOStep6 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.000076 0.000358 -0.000293 2 C 0.000031 0.001068 -0.000142 3 O -0.000162 -0.000229 -0.000253 4 Br 0.001528 -0.006377 -0.002352 5 Ru 0.001784 -0.000540 0.000568 6 Ru -0.004087 0.009963 -0.004388 7 Br 0.000287 -0.000166 -0.000447 8 O -0.000020 -0.000032 0.000423 9 C -0.000477 -0.000186 -0.000230 10 Br -0.000757 -0.000215 0.000616 11 H -0.000154 0.001975 -0.000380 12 O 0.000383 0.000817 -0.000516 13 O -0.004697 -0.000387 0.000840 14 C 0.000493 -0.003884 0.001007 15 C 0.005598 -0.003089 -0.000069 16 O 0.000031 -0.000053 0.000005 17 C -0.001406 -0.003944 0.005527 18 C 0.008799 0.011155 -0.002181 19 C -0.011753 -0.002643 -0.000550 20 H 0.000031 -0.002961 0.003964 21 Br -0.001927 0.001932 0.000960 22 H 0.000908 -0.000426 0.000457 23 H 0.003866 -0.000397 -0.000055 24 H -0.000507 -0.000550 -0.000856 25 H 0.002132 -0.001190 -0.001656 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.13330E-02, dE(actual): -0.15400E-02, Trust radius: 1.000000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 6 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.39806165 Hartree energy change -0.00154002 0.00025000 F constrained gradient max 0.01173910 0.00100000 F constrained gradient rms 0.00313146 0.00066667 F gradient max 0.01173897 gradient rms 0.00313146 cart. step max 0.15115028 0.01000000 F cart. step rms 0.04080345 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.54497371 -4.41706345 3.63783411 2 C -1.30645680 -4.02663512 5.30553993 3 O -0.97339453 -4.28823749 6.36943461 4 Br 0.59495864 -2.45442352 3.11362395 5 Ru -1.83812532 -3.60322162 3.42021979 6 Ru -0.24586284 -0.04790525 4.06318888 7 Br -0.79058455 -5.88174691 2.70300825 8 O -2.34294658 -3.04369159 0.37187637 9 C -2.17735848 -3.24256483 1.48939411 10 Br -2.72220478 -1.16851064 4.12586759 11 H -1.31930241 -0.55681065 1.55315896 12 O 0.27293863 -1.16489091 6.86293199 13 O 2.52479411 1.21275085 3.95981335 14 C 0.07675846 -0.72717281 5.81464357 15 C 1.47537431 0.72348924 3.99944986 16 O -4.57686836 -4.91913899 3.76444709 17 C -0.59942252 0.25206371 1.60372128 18 C -0.99785262 1.48702913 2.02048882 19 C -0.21803048 2.74479016 1.85417192 20 H -2.01337350 1.60078970 2.40133787 21 Br -1.24961210 2.06546290 5.25310299 22 H 0.36138355 0.09253605 1.11741188 23 H 0.82490808 2.54467132 1.58226296 24 H -0.25757763 3.35924783 2.75821722 25 H -0.66908047 3.32604507 1.03701640 Total System Charge 0.00000 Bonding info available! *** GOStep7 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.000133 0.000151 -0.000112 2 C -0.000132 -0.000370 -0.000696 3 O 0.000190 0.000057 0.000425 4 Br 0.000974 -0.004035 -0.001218 5 Ru 0.001080 0.000840 0.000757 6 Ru -0.003783 0.003459 -0.007185 7 Br 0.000122 -0.000207 -0.000239 8 O -0.000169 0.000655 -0.000855 9 C -0.000039 -0.001133 0.000789 10 Br -0.000802 -0.000308 0.000610 11 H -0.000691 0.001245 0.000833 12 O -0.000452 -0.000568 -0.000584 13 O 0.001342 0.001562 -0.000607 14 C 0.002026 -0.000520 0.000834 15 C -0.000405 -0.003902 0.003064 16 O -0.000065 -0.000073 0.000003 17 C 0.004739 -0.001212 0.003740 18 C 0.006551 0.008175 0.000385 19 C -0.009517 -0.002701 0.001991 20 H 0.000342 0.000574 0.001464 21 Br -0.002128 0.003387 0.001212 22 H -0.000529 -0.000653 -0.001430 23 H -0.000741 -0.000943 -0.001056 24 H 0.000009 -0.001528 -0.002038 25 H 0.001943 -0.001951 -0.000086 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.65159E-03, dE(actual): -0.80802E-03, Trust radius: 1.000000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 7 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.39886968 Hartree energy change -0.00080802 0.00025000 F constrained gradient max 0.00948901 0.00100000 F constrained gradient rms 0.00239838 0.00066667 F gradient max 0.00948898 gradient rms 0.00239838 cart. step max 0.06884900 0.01000000 F cart. step rms 0.01710551 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.55198175 -4.41157013 3.63428888 2 C -1.31848696 -4.01824719 5.31077053 3 O -0.98834263 -4.28084605 6.37509182 4 Br 0.59465289 -2.45702095 3.12083129 5 Ru -1.84199786 -3.60291067 3.42091539 6 Ru -0.23881205 -0.05065865 4.05664371 7 Br -0.79705477 -5.88880791 2.72486292 8 O -2.31991879 -3.05264608 0.36697278 9 C -2.16622399 -3.24676845 1.48667986 10 Br -2.71793195 -1.16297374 4.11562786 11 H -1.29942512 -0.57324286 1.53110941 12 O 0.27568526 -1.13979116 6.86662856 13 O 2.53324048 1.20352145 3.93540935 14 C 0.07757845 -0.71261210 5.81440805 15 C 1.48140519 0.72288938 3.98286343 16 O -4.58546437 -4.91081675 3.75863284 17 C -0.59280769 0.24748524 1.58863468 18 C -1.00569462 1.47371018 2.01356404 19 C -0.22582163 2.74201332 1.87284602 20 H -2.02670288 1.58347212 2.37890748 21 Br -1.23028547 2.06420508 5.24834426 22 H 0.37266518 0.10207832 1.10789728 23 H 0.80578458 2.55802847 1.55851702 24 H -0.23552289 3.31491639 2.80585090 25 H -0.71044854 3.36345492 1.10586540 Total System Charge 0.00000 Bonding info available! *** GOStep8 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000229 0.000064 0.000087 2 C 0.000160 0.000506 0.000343 3 O -0.000044 -0.000323 -0.000422 4 Br 0.000631 -0.003065 -0.000736 5 Ru 0.000694 -0.000354 0.000344 6 Ru -0.000687 0.001422 -0.006581 7 Br 0.000125 -0.000259 -0.000102 8 O 0.000126 0.000138 0.000560 9 C -0.000113 0.000044 -0.000689 10 Br -0.000686 -0.000224 0.000419 11 H -0.000626 0.000230 0.000993 12 O 0.000277 -0.000596 -0.001089 13 O -0.001714 -0.000984 -0.000398 14 C -0.000345 0.000497 0.001378 15 C 0.001787 0.000106 0.002174 16 O 0.000132 -0.000013 -0.000040 17 C 0.004712 0.000897 0.003479 18 C 0.001469 0.001116 0.001609 19 C -0.002345 -0.001068 0.000640 20 H 0.000459 0.001502 0.000087 21 Br -0.001191 0.002611 0.000624 22 H -0.001066 -0.000690 -0.001518 23 H -0.002535 0.000265 -0.000171 24 H 0.000047 -0.000727 -0.001342 25 H 0.000962 -0.001096 0.000352 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.23139E-03, dE(actual): -0.31757E-03, Trust radius: 1.000000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 8 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.39918725 Hartree energy change -0.00031757 0.00025000 F constrained gradient max 0.00657846 0.00100000 F constrained gradient rms 0.00141810 0.00066667 F gradient max 0.00657846 gradient rms 0.00141810 cart. step max 0.04127850 0.01000000 F cart. step rms 0.01183981 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.55466187 -4.41067175 3.63496490 2 C -1.32343667 -4.00631721 5.31105627 3 O -0.99346863 -4.25159851 6.37972743 4 Br 0.59161839 -2.45524949 3.11408263 5 Ru -1.84502359 -3.60207093 3.41799772 6 Ru -0.23530900 -0.05270058 4.05081171 7 Br -0.79887659 -5.89286388 2.74195894 8 O -2.31558385 -3.07777755 0.35807004 9 C -2.16489908 -3.26050123 1.48045610 10 Br -2.71634845 -1.15857507 4.10412878 11 H -1.29274768 -0.58071937 1.50541272 12 O 0.27164200 -1.12415778 6.86852576 13 O 2.53562278 1.20579582 3.91299588 14 C 0.08205520 -0.70680371 5.81046984 15 C 1.48313317 0.72458216 3.96516171 16 O -4.58846614 -4.90871639 3.76195468 17 C -0.59443025 0.24623387 1.57662733 18 C -1.01266567 1.46709001 2.00883016 19 C -0.22458165 2.74018337 1.89121113 20 H -2.03816093 1.57413526 2.36150838 21 Br -1.21766746 2.05097807 5.25774121 22 H 0.37905924 0.10901495 1.10991335 23 H 0.80615850 2.56292323 1.57121073 24 H -0.22975206 3.28898411 2.84020245 25 H -0.71512164 3.38566477 1.14714390 Total System Charge 0.00000 Bonding info available! *** GOStep9 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.000116 -0.000287 0.000223 2 C -0.000074 -0.000832 -0.000590 3 O 0.000173 0.000262 0.000393 4 Br 0.000396 -0.002169 -0.000430 5 Ru 0.000320 0.000718 0.000149 6 Ru 0.000081 0.001396 -0.004985 7 Br 0.000031 -0.000108 0.000105 8 O -0.000086 0.000308 -0.000595 9 C 0.000239 -0.000434 0.000265 10 Br -0.000610 0.000032 0.000135 11 H -0.000227 -0.000428 0.000524 12 O 0.000033 -0.000861 0.000255 13 O 0.001961 0.000308 -0.000131 14 C -0.000539 0.001077 -0.000085 15 C -0.002008 -0.000257 0.000840 16 O -0.000128 0.000028 -0.000025 17 C 0.002644 0.001883 0.003515 18 C -0.002239 -0.004079 0.002035 19 C 0.002939 0.000630 -0.001458 20 H 0.000417 0.001089 -0.000501 21 Br -0.000226 0.001119 0.000440 22 H -0.000901 -0.000545 -0.000878 23 H -0.002075 0.000936 0.000561 24 H -0.000045 0.000062 -0.000175 25 H -0.000193 0.000155 0.000412 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.13010E-03, dE(actual): -0.16237E-03, Trust radius: 1.000000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 9 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.39934962 Hartree energy change -0.00016237 0.00025000 T constrained gradient max 0.00498365 0.00100000 F constrained gradient rms 0.00125038 0.00066667 F gradient max 0.00498366 gradient rms 0.00125038 cart. step max 0.01531920 0.01000000 F cart. step rms 0.00484664 0.00666667 T -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.55521546 -4.40850379 3.63317992 2 C -1.32472493 -3.99993093 5.31054075 3 O -0.99606605 -4.24926081 6.37849681 4 Br 0.59044389 -2.45127180 3.11124602 5 Ru -1.84551131 -3.60015351 3.41622995 6 Ru -0.23446760 -0.05253492 4.05187563 7 Br -0.79852071 -5.89026307 2.74004941 8 O -2.31835902 -3.07760198 0.35680992 9 C -2.16713073 -3.25801143 1.47923918 10 Br -2.71522929 -1.15728570 4.10507034 11 H -1.29356238 -0.58595200 1.49478760 12 O 0.27947450 -1.11127786 6.87266440 13 O 2.53171715 1.21411449 3.90380159 14 C 0.08771260 -0.70253918 5.81196306 15 C 1.48215299 0.72828670 3.95852000 16 O -4.58794917 -4.90861707 3.76031557 17 C -0.59762507 0.24208680 1.57349792 18 C -1.01583496 1.46258869 2.00666868 19 C -0.22309384 2.73503614 1.89679170 20 H -2.04318081 1.56807500 2.35499052 21 Br -1.21850764 2.04317719 5.26390034 22 H 0.38143701 0.10675355 1.11753993 23 H 0.81100169 2.55453323 1.58652993 24 H -0.23481316 3.28182043 2.84753118 25 H -0.70605963 3.38359400 1.14992339 Total System Charge 0.00000 Bonding info available! *** GOStep10 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000335 0.000123 0.000076 2 C 0.000014 0.000520 0.000348 3 O -0.000026 -0.000244 -0.000368 4 Br 0.000152 -0.001539 -0.000421 5 Ru 0.000642 -0.000850 -0.000044 6 Ru 0.000587 0.002387 -0.003886 7 Br 0.000077 -0.000142 0.000048 8 O 0.000148 -0.000172 0.000381 9 C -0.000155 0.000572 -0.000579 10 Br -0.000489 0.000057 0.000015 11 H 0.000015 -0.000564 0.000075 12 O -0.000120 0.000018 -0.000648 13 O -0.000172 -0.000489 0.000260 14 C -0.000638 0.000052 0.000814 15 C 0.000041 0.000536 -0.000209 16 O 0.000178 -0.000077 -0.000005 17 C 0.000868 0.001049 0.003344 18 C -0.002324 -0.004128 0.001691 19 C 0.003211 0.001069 -0.001914 20 H 0.000222 0.000436 -0.000355 21 Br 0.000088 0.000197 0.000412 22 H -0.000393 -0.000296 -0.000249 23 H -0.000929 0.000632 0.000571 24 H -0.000069 0.000313 0.000428 25 H -0.000596 0.000539 0.000214 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.41955E-04, dE(actual): -0.52818E-04, Trust radius: 1.000000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 10 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.39940244 Hartree energy change -0.00005282 0.00025000 T constrained gradient max 0.00413070 0.00100000 F constrained gradient rms 0.00107180 0.00066667 F gradient max 0.00413072 gradient rms 0.00107180 cart. step max 0.01670322 0.01000000 F cart. step rms 0.00517974 0.00666667 T -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.55388253 -4.41028066 3.63554238 2 C -1.32204847 -3.99537611 5.30876556 3 O -0.99281505 -4.23731127 6.37832570 4 Br 0.58771582 -2.44577835 3.10509276 5 Ru -1.84647827 -3.59845570 3.41473138 6 Ru -0.23618032 -0.05327176 4.05261735 7 Br -0.79620971 -5.88625684 2.73686553 8 O -2.33115197 -3.08542767 0.35569441 9 C -2.17379265 -3.26170396 1.47806003 10 Br -2.71669733 -1.15650272 4.10386230 11 H -1.29410322 -0.58532819 1.48132433 12 O 0.28580535 -1.10691446 6.87392618 13 O 2.52590407 1.22224694 3.90171794 14 C 0.09001062 -0.70347827 5.81171832 15 C 1.47927089 0.73038824 3.95700465 16 O -4.58643936 -4.91019317 3.76530855 17 C -0.59860193 0.24173923 1.56840275 18 C -1.01575588 1.46198619 2.00392134 19 C -0.21935254 2.73180311 1.90326604 20 H -2.04492318 1.56596711 2.34836207 21 Br -1.22613119 2.03528261 5.26691637 22 H 0.38562717 0.10795727 1.12260551 23 H 0.81797745 2.54607772 1.60323315 24 H -0.23810758 3.27804194 2.85436345 25 H -0.69155212 3.38165096 1.15053568 Total System Charge 0.00000 Bonding info available! *** GOStep11 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.000080 -0.000291 -0.000027 2 C 0.000090 -0.000218 -0.000107 3 O -0.000034 0.000098 -0.000014 4 Br 0.000007 -0.000808 -0.000340 5 Ru 0.000186 0.000076 0.000047 6 Ru 0.000563 0.003304 -0.003493 7 Br 0.000002 0.000016 0.000057 8 O -0.000077 -0.000056 -0.000013 9 C 0.000178 0.000090 -0.000163 10 Br -0.000309 0.000220 0.000007 11 H 0.000272 -0.000245 -0.000277 12 O 0.000075 0.000171 0.000120 13 O -0.000651 -0.000329 0.000393 14 C -0.000858 -0.000555 0.000196 15 C 0.000675 0.000172 -0.000666 16 O -0.000042 0.000077 0.000039 17 C -0.000622 -0.000453 0.003027 18 C -0.000933 -0.002446 0.001146 19 C 0.001608 0.000806 -0.001404 20 H -0.000058 -0.000090 -0.000095 21 Br 0.000191 -0.000445 0.000316 22 H 0.000153 0.000056 0.000249 23 H 0.000148 0.000048 0.000284 24 H -0.000031 0.000327 0.000724 25 H -0.000614 0.000473 -0.000005 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.30286E-04, dE(actual): -0.43469E-04, Trust radius: 1.000000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 11 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.39944591 Hartree energy change -0.00004347 0.00025000 T constrained gradient max 0.00349281 0.00100000 F constrained gradient rms 0.00083668 0.00066667 F gradient max 0.00349282 gradient rms 0.00083668 cart. step max 0.01361575 0.01000000 F cart. step rms 0.00412032 0.00666667 T -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.55289722 -4.41155391 3.63865571 2 C -1.31958259 -3.99248202 5.30889313 3 O -0.98814390 -4.23458005 6.37776733 4 Br 0.58545520 -2.44054357 3.10240939 5 Ru -1.84695570 -3.59787612 3.41501830 6 Ru -0.23897449 -0.05437755 4.05435295 7 Br -0.79394487 -5.88271205 2.73193043 8 O -2.34149680 -3.08646943 0.35765579 9 C -2.18081615 -3.26194421 1.47970197 10 Br -2.71855631 -1.15747864 4.10473791 11 H -1.29588560 -0.58257153 1.47086509 12 O 0.29003960 -1.10564876 6.87480616 13 O 2.52030473 1.22831547 3.90243689 14 C 0.09185166 -0.70477456 5.81211339 15 C 1.47542190 0.73214880 3.95873813 16 O -4.58344569 -4.91522814 3.76989354 17 C -0.59907715 0.24250878 1.56267022 18 C -1.01427671 1.46269707 2.00071387 19 C -0.21530812 2.72893768 1.90738519 20 H -2.04459649 1.56646704 2.34272375 21 Br -1.23645100 2.03150733 5.26516913 22 H 0.38794830 0.10907696 1.12258366 23 H 0.82378805 2.53864351 1.61382140 24 H -0.23837618 3.27555842 2.85779596 25 H -0.67793637 3.37924165 1.14932447 Total System Charge 0.00000 Bonding info available! *** GOStep12 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000103 0.000246 -0.000100 2 C -0.000236 0.000244 -0.000030 3 O 0.000113 -0.000081 0.000027 4 Br -0.000200 0.000128 -0.000079 5 Ru 0.000605 -0.000443 -0.000078 6 Ru -0.000285 0.003450 -0.004054 7 Br 0.000023 0.000028 -0.000036 8 O 0.000038 -0.000119 -0.000126 9 C -0.000224 0.000169 0.000146 10 Br -0.000021 0.000243 0.000039 11 H 0.000339 0.000138 -0.000387 12 O -0.000134 0.000501 -0.000101 13 O 0.000220 0.000332 0.000240 14 C -0.000189 -0.001225 0.000489 15 C 0.000001 -0.000623 -0.000415 16 O 0.000087 -0.000138 0.000039 17 C -0.001168 -0.001753 0.002869 18 C 0.000942 -0.000388 0.000876 19 C -0.000557 -0.000034 -0.000234 20 H -0.000306 -0.000313 0.000067 21 Br 0.000178 -0.000681 0.000113 22 H 0.000468 0.000401 0.000409 23 H 0.000663 -0.000361 -0.000104 24 H 0.000055 0.000147 0.000568 25 H -0.000307 0.000131 -0.000136 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.22708E-04, dE(actual): -0.35782E-04, Trust radius: 1.000000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 12 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.39948169 Hartree energy change -0.00003578 0.00025000 T constrained gradient max 0.00405448 0.00100000 F constrained gradient rms 0.00081442 0.00066667 F gradient max 0.00405448 gradient rms 0.00081442 cart. step max 0.01820000 0.01000000 F cart. step rms 0.00532063 0.00666667 T -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.55105465 -4.41642537 3.64144167 2 C -1.31562366 -3.99442721 5.30926263 3 O -0.98410045 -4.23658471 6.37804696 4 Br 0.58279953 -2.43416437 3.10385470 5 Ru -1.84770343 -3.59827469 3.41670730 6 Ru -0.24385526 -0.05663241 4.05895774 7 Br -0.78957622 -5.87771872 2.72420891 8 O -2.35208755 -3.08396602 0.36198539 9 C -2.18614809 -3.26091177 1.48299592 10 Br -2.72165567 -1.16082166 4.10867952 11 H -1.30207259 -0.57700751 1.45972865 12 O 0.29944775 -1.10346932 6.87741479 13 O 2.51134830 1.23446525 3.90270235 14 C 0.09399305 -0.70497195 5.81507718 15 C 1.46862774 0.73460107 3.96222487 16 O -4.58136363 -4.92047902 3.77323437 17 C -0.60161574 0.24447932 1.55404271 18 C -1.01206746 1.46477551 1.99618777 19 C -0.20857933 2.72554308 1.91060227 20 H -2.04308494 1.57032860 2.33637979 21 Br -1.25152752 2.02957855 5.26072280 22 H 0.38701926 0.10892878 1.11805527 23 H 0.83165025 2.52985166 1.62288950 24 H -0.23494526 3.27298811 2.85967844 25 H -0.65973636 3.37717698 1.14708225 Total System Charge 0.00000 Bonding info available! *** GOStep13 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.000136 -0.000123 -0.000183 2 C 0.000292 0.000096 0.000047 3 O -0.000150 -0.000003 -0.000100 4 Br -0.000709 0.002214 0.000750 5 Ru -0.000229 0.000118 0.000090 6 Ru -0.002566 0.003112 -0.008302 7 Br -0.000021 0.000141 -0.000105 8 O -0.000118 -0.000099 0.000097 9 C 0.000162 -0.000044 0.000069 10 Br 0.001415 0.000760 0.000034 11 H 0.000259 0.000546 -0.000369 12 O -0.000120 0.000656 -0.000234 13 O -0.000602 0.000046 0.000066 14 C 0.000253 -0.001588 0.000608 15 C 0.000641 -0.000473 -0.000055 16 O 0.000019 0.000067 0.000042 17 C -0.000876 -0.003049 0.004617 18 C 0.003434 0.000951 0.002151 19 C -0.002932 -0.001390 0.001426 20 H -0.000542 -0.000448 0.000120 21 Br 0.000372 -0.001250 -0.000457 22 H 0.000620 0.000738 0.000432 23 H 0.000879 -0.000548 -0.000551 24 H 0.000169 -0.000151 0.000038 25 H 0.000213 -0.000280 -0.000231 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.30019E-04, dE(actual): -0.55232E-04, Trust radius: 1.000000, all in a.u. Residual max backtransformation error 0.3263E-05 ---------------------------------------------------------------------- Geometry Convergence after Step 13 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.39953692 Hartree energy change -0.00005523 0.00025000 T constrained gradient max 0.00830227 0.00100000 F constrained gradient rms 0.00148539 0.00066667 F gradient max 0.00830227 gradient rms 0.00148539 cart. step max 0.21179000 0.01000000 F cart. step rms 0.06530353 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.52575911 -4.47302331 3.67677343 2 C -1.26404738 -4.01550392 5.31555599 3 O -0.93383204 -4.26081364 6.38330667 4 Br 0.54946765 -2.34748503 3.13031983 5 Ru -1.85659646 -3.59772187 3.44139943 6 Ru -0.30392073 -0.08333856 4.12055746 7 Br -0.73610340 -5.80359183 2.62735698 8 O -2.48302602 -3.04424287 0.42392702 9 C -2.25025946 -3.24141132 1.52898753 10 Br -2.75962806 -1.19820292 4.16037020 11 H -1.36485495 -0.50583625 1.31735579 12 O 0.40755423 -1.09520061 6.90114618 13 O 2.39658897 1.31186674 3.90742142 14 C 0.11378688 -0.71752107 5.85022619 15 C 1.38358141 0.76643907 4.00997982 16 O -4.55445191 -4.97935038 3.81398733 17 C -0.62285067 0.27147602 1.44093854 18 C -0.98189998 1.48583490 1.93773553 19 C -0.13284644 2.67593023 1.94883118 20 H -2.02120790 1.61175409 2.25559577 21 Br -1.43620162 2.00874793 5.19847070 22 H 0.38363600 0.11206999 1.05461679 23 H 0.91240934 2.41501235 1.71335739 24 H -0.18350392 3.22510542 2.88537568 25 H -0.44794637 3.34586900 1.13857091 Total System Charge 0.00000 Bonding info available! *** GOStep14 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.003593 -0.005407 -0.001379 2 C 0.007528 -0.002170 0.001001 3 O -0.003743 0.001114 -0.001904 4 Br -0.002247 0.014017 0.005959 5 Ru -0.013336 0.006173 0.002910 6 Ru 0.001035 -0.009969 -0.000666 7 Br -0.000765 0.001649 -0.000977 8 O -0.001905 0.000194 0.003504 9 C 0.005445 -0.003069 -0.001464 10 Br 0.000643 -0.001156 -0.000134 11 H -0.001003 0.005517 0.000707 12 O 0.000836 0.002097 -0.000114 13 O -0.009200 -0.002836 -0.002320 14 C 0.004273 -0.007221 0.002038 15 C 0.010371 0.002939 0.003463 16 O -0.000906 0.002997 0.000088 17 C -0.002477 -0.011329 -0.013859 18 C 0.030813 0.034799 -0.002220 19 C -0.037556 -0.019809 0.020198 20 H -0.003651 -0.001163 0.000428 21 Br -0.002587 0.002419 -0.001749 22 H 0.002959 0.004699 0.000781 23 H 0.003378 -0.003286 -0.006439 24 H 0.001758 -0.004655 -0.007441 25 H 0.006744 -0.006545 -0.000413 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.75356E-03, dE(actual): -0.22047E-02, Trust radius: 1.000000, all in a.u. Oscillation detected, halving the step Persistent oscillations may indicate discontinuity in the atomic forces. ---------------------------------------------------------------------- Geometry Convergence after Step 14 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.40174165 Hartree energy change -0.00220473 0.00025000 F constrained gradient max 0.03755915 0.00100000 F constrained gradient rms 0.00901516 0.00066667 F gradient max 0.03755762 gradient rms 0.00901516 cart. step max 0.12312607 0.01000000 F cart. step rms 0.03451415 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.53918539 -4.44787236 3.66059399 2 C -1.28839532 -4.01412648 5.31551999 3 O -0.96110458 -4.26003555 6.38427997 4 Br 0.56907293 -2.39571819 3.12536015 5 Ru -1.85215102 -3.60183938 3.43302775 6 Ru -0.26975600 -0.07812229 4.08973680 7 Br -0.76309223 -5.84446734 2.67540167 8 O -2.41449666 -3.06033412 0.39744078 9 C -2.21382005 -3.25199921 1.50990291 10 Br -2.73712761 -1.18229653 4.13423507 11 H -1.33164097 -0.53805970 1.38090097 12 O 0.34152923 -1.08759584 6.90009891 13 O 2.45767543 1.26572545 3.90000681 14 C 0.09618018 -0.70339145 5.83979576 15 C 1.43038360 0.74290725 3.98709087 16 O -4.57204313 -4.94660420 3.79350640 17 C -0.61054494 0.26272987 1.48744029 18 C -0.99467767 1.47671840 1.96578218 19 C -0.17243979 2.70292400 1.93377345 20 H -2.02935570 1.58776308 2.29793255 21 Br -1.34176962 2.02513422 5.21066420 22 H 0.38414797 0.12077902 1.06705938 23 H 0.86521554 2.48156833 1.64550827 24 H -0.19344370 3.23682163 2.88401558 25 H -0.57107243 3.37625356 1.16308907 Total System Charge 0.00000 Bonding info available! *** GOStep15 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.002285 -0.003822 -0.000800 2 C 0.005158 -0.001733 0.000619 3 O -0.002527 0.000750 -0.001211 4 Br -0.002197 0.010955 0.004656 5 Ru -0.008532 0.004535 0.001822 6 Ru -0.004680 -0.004760 -0.013756 7 Br -0.000419 0.000974 -0.000575 8 O -0.001401 0.000185 0.002340 9 C 0.003792 -0.002035 -0.001275 10 Br 0.005048 0.001426 -0.000039 11 H -0.000664 0.003094 0.000201 12 O 0.000684 0.000740 -0.000477 13 O -0.006827 -0.002518 -0.001429 14 C 0.001115 -0.002530 0.001585 15 C 0.006345 0.002160 0.002694 16 O -0.000597 0.002042 0.000051 17 C -0.000520 -0.007201 0.000840 18 C 0.019536 0.016586 0.003432 19 C -0.021374 -0.011886 0.013905 20 H -0.002123 -0.000744 -0.000174 21 Br 0.000197 -0.000978 -0.003230 22 H 0.001161 0.003097 -0.000032 23 H 0.001218 -0.001573 -0.004224 24 H 0.001019 -0.002891 -0.004823 25 H 0.004302 -0.003877 -0.000099 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.27088E-02, dE(actual): -0.25322E-02, Trust radius: 1.000000, all in a.u. Residual max backtransformation error 0.1015E+00 Residual max backtransformation error 0.1624E-03 ---------------------------------------------------------------------- Geometry Convergence after Step 15 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.40427389 Hartree energy change -0.00253224 0.00025000 F constrained gradient max 0.02136032 0.00100000 F constrained gradient rms 0.00560232 0.00066667 F gradient max 0.02135990 gradient rms 0.00560232 cart. step max 0.22004218 0.01000000 F cart. step rms 0.07809575 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.53084376 -4.42078475 3.64887816 2 C -1.29873064 -3.94623730 5.29268724 3 O -0.93064954 -4.17688807 6.35296540 4 Br 0.54546764 -2.33851447 3.06800813 5 Ru -1.84955870 -3.56400689 3.40361777 6 Ru -0.32352669 -0.00181073 4.11043038 7 Br -0.74586475 -5.80681799 2.66601823 8 O -2.43295562 -3.04891837 0.36260828 9 C -2.25035708 -3.21812854 1.48334570 10 Br -2.77647059 -1.16362537 4.15883927 11 H -1.37400018 -0.57575696 1.48203671 12 O 0.46542540 -1.24955829 6.78736667 13 O 2.41025909 1.34462654 3.96633415 14 C 0.16865931 -0.79764407 5.76963316 15 C 1.37264123 0.82510869 4.00445467 16 O -4.53089584 -4.98051075 3.79055943 17 C -0.63697589 0.20966395 1.58780825 18 C -1.02124451 1.46579737 1.97660614 19 C -0.13591128 2.68047502 1.87128314 20 H -2.05484290 1.63561452 2.28682269 21 Br -1.39153318 1.98924366 5.38481507 22 H 0.37531989 0.00484742 1.23807320 23 H 0.93155265 2.41565577 1.82798714 24 H -0.30357782 3.36316718 2.71793790 25 H -0.39329818 3.22186461 0.94304689 Total System Charge 0.00000 Bonding info available! *** GOStep16 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.001691 0.006307 0.000028 2 C -0.007723 0.003880 -0.001307 3 O 0.003956 -0.001096 0.002494 4 Br -0.003561 0.009434 0.000896 5 Ru 0.010709 -0.005200 -0.002681 6 Ru -0.020799 0.022904 -0.006959 7 Br 0.000163 -0.000191 -0.000352 8 O 0.001639 -0.000586 -0.004559 9 C -0.005603 0.001804 0.005857 10 Br 0.002151 0.001121 0.000320 11 H -0.000137 0.003100 -0.000924 12 O -0.004434 0.007211 0.000387 13 O 0.008321 0.006012 0.001247 14 C 0.014845 -0.021421 -0.006205 15 C -0.005989 -0.008046 -0.004777 16 O 0.000418 -0.003236 -0.000021 17 C 0.009279 -0.022332 0.002036 18 C -0.009897 0.006310 0.004948 19 C 0.001030 -0.003793 -0.003743 20 H -0.001563 0.001083 0.004227 21 Br -0.001320 -0.003065 0.003272 22 H 0.005514 -0.002438 0.004013 23 H 0.006833 -0.001721 0.002718 24 H -0.001271 0.002980 0.004237 25 H -0.000872 0.000980 -0.005153 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.20048E-02, dE(actual): 0.91375E-02, Trust radius: 0.200222, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 16 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.39513640 Hartree energy change 0.00913749 0.00025000 F constrained gradient max 0.02290115 0.00100000 F constrained gradient rms 0.00685986 0.00066667 F gradient max 0.02290102 gradient rms 0.00685986 cart. step max 0.19557181 0.01000000 F cart. step rms 0.05049960 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.53669099 -4.45704694 3.65471176 2 C -1.29429739 -3.98872240 5.29520536 3 O -0.94131553 -4.21468883 6.36060291 4 Br 0.55805157 -2.41086176 3.06221530 5 Ru -1.85016132 -3.61229567 3.40579225 6 Ru -0.29091536 -0.05733170 4.06583615 7 Br -0.76236528 -5.86931719 2.68906766 8 O -2.41742262 -3.12446095 0.35862443 9 C -2.23198113 -3.28683922 1.47886307 10 Br -2.75293602 -1.19431873 4.12697665 11 H -1.41837412 -0.50714234 1.42888532 12 O 0.39894326 -1.05398648 6.87046344 13 O 2.44926946 1.26807086 3.91129096 14 C 0.13188865 -0.68739913 5.81010997 15 C 1.41096499 0.75699458 3.96124737 16 O -4.54969956 -4.99160904 3.79946481 17 C -0.66660170 0.26331752 1.54554087 18 C -1.00744236 1.50324516 1.98931773 19 C -0.13302924 2.71914713 1.92643097 20 H -2.03649513 1.65394261 2.32107982 21 Br -1.34545866 1.97564857 5.28578936 22 H 0.33040590 0.06205393 1.15584347 23 H 0.93129400 2.45856032 1.84762313 24 H -0.28455747 3.36193996 2.80130577 25 H -0.40298585 3.29996190 1.02987523 Total System Charge 0.00000 Bonding info available! *** GOStep17 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.001204 0.002244 -0.000014 2 C -0.002210 0.000940 0.001289 3 O 0.000567 -0.000237 -0.001018 4 Br -0.006530 0.018652 0.007295 5 Ru 0.004230 -0.000386 -0.000929 6 Ru -0.036893 0.009917 -0.066867 7 Br 0.000014 0.000322 -0.000287 8 O 0.000666 -0.000684 -0.000326 9 C -0.002279 0.000202 0.001253 10 Br 0.019109 0.009177 0.000087 11 H 0.000763 0.003128 -0.000880 12 O -0.001702 0.001983 -0.001929 13 O -0.002274 -0.000031 0.000163 14 C 0.006225 0.000038 -0.000020 15 C -0.000353 -0.001895 0.000219 16 O 0.000935 -0.000948 -0.000095 17 C -0.000022 -0.010012 0.039805 18 C 0.014042 -0.012760 0.020264 19 C -0.005316 -0.002241 0.000720 20 H -0.000764 -0.003180 0.002314 21 Br 0.005829 -0.014243 -0.005584 22 H 0.002459 0.000788 0.003942 23 H 0.003750 -0.001538 0.001897 24 H -0.000078 0.001075 0.000619 25 H 0.001036 -0.000309 -0.001917 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.59034E-02, dE(actual): -0.38268E-02, Trust radius: 0.200222, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 17 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.39896317 Hartree energy change -0.00382677 0.00025000 F constrained gradient max 0.06686807 0.00100000 F constrained gradient rms 0.01140698 0.00066667 F gradient max 0.06686805 gradient rms 0.01140698 cart. step max 0.06865459 0.01000000 F cart. step rms 0.02123683 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.53365605 -4.48348281 3.66302250 2 C -1.27588500 -4.01555274 5.30397454 3 O -0.94387664 -4.24428736 6.37438982 4 Br 0.55880371 -2.41893609 3.08460473 5 Ru -1.85417765 -3.62506411 3.42237725 6 Ru -0.28480349 -0.08035221 4.07335257 7 Br -0.75670639 -5.86959709 2.68360557 8 O -2.42023760 -3.12512941 0.38061793 9 C -2.21698264 -3.29882844 1.49450567 10 Br -2.75064344 -1.20752301 4.13091916 11 H -1.43136183 -0.46500602 1.37508529 12 O 0.39036355 -1.03077256 6.89459904 13 O 2.45073745 1.24384378 3.90022641 14 C 0.11556742 -0.67336348 5.83161518 15 C 1.41735311 0.73549814 3.97182682 16 O -4.56099251 -4.99086457 3.80436681 17 C -0.67141379 0.29661927 1.50046722 18 C -1.00065342 1.52331757 1.98340013 19 C -0.13556643 2.71762306 1.94676469 20 H -2.02816631 1.66948287 2.32386267 21 Br -1.35577114 2.00039956 5.21713477 22 H 0.31746025 0.10424440 1.08802610 23 H 0.92364902 2.44767822 1.84121556 24 H -0.26870242 3.34206818 2.82774683 25 H -0.39624969 3.31484702 1.06445651 Total System Charge 0.00000 Bonding info available! *** GOStep18 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.001668 -0.004793 -0.000929 2 C 0.007302 -0.002625 0.002576 3 O -0.003947 0.001425 -0.003886 4 Br -0.000856 0.005046 0.002604 5 Ru -0.010142 0.004653 0.002164 6 Ru -0.008242 -0.001799 -0.017857 7 Br -0.000511 0.001286 -0.000322 8 O -0.001303 -0.000559 0.006360 9 C 0.004738 -0.002212 -0.005581 10 Br 0.003946 0.001721 0.000470 11 H -0.000141 0.004073 -0.001580 12 O 0.001321 -0.001037 0.001487 13 O -0.014612 -0.006570 -0.000815 14 C 0.002497 0.003381 0.002579 15 C 0.014386 0.006666 0.003058 16 O 0.000085 0.002478 0.000072 17 C -0.003135 -0.002569 0.003473 18 C 0.023268 0.016908 0.003334 19 C -0.023413 -0.010301 0.007512 20 H -0.001563 -0.001786 0.001504 21 Br 0.001270 -0.003736 -0.003580 22 H 0.000838 0.001932 0.001836 23 H 0.001493 -0.002421 -0.000389 24 H 0.000841 -0.004276 -0.006598 25 H 0.004212 -0.004885 0.002508 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.34725E-02, dE(actual): -0.47729E-02, Trust radius: 0.400444, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 18 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.40373603 Hartree energy change -0.00477285 0.00025000 F constrained gradient max 0.02340748 0.00100000 F constrained gradient rms 0.00644269 0.00066667 F gradient max 0.02340797 gradient rms 0.00644269 cart. step max 0.15032146 0.01000000 F cart. step rms 0.03999614 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.53750430 -4.44966215 3.64363399 2 C -1.29101463 -4.00476982 5.31104112 3 O -0.96150189 -4.24300283 6.38133833 4 Br 0.57163948 -2.40741055 3.11700829 5 Ru -1.85078156 -3.59852309 3.42719941 6 Ru -0.27771331 -0.06208059 4.09597099 7 Br -0.76101292 -5.84846470 2.69006367 8 O -2.36762347 -3.03814149 0.38515595 9 C -2.18828341 -3.23899580 1.49980612 10 Br -2.75142790 -1.18284716 4.13829349 11 H -1.36972614 -0.53220706 1.44356060 12 O 0.37914185 -1.14426950 6.87443357 13 O 2.47172343 1.23725903 3.92579359 14 C 0.11646932 -0.73191732 5.82926872 15 C 1.42946566 0.74255997 3.99838151 16 O -4.57171685 -4.94773382 3.77076936 17 C -0.63389663 0.25941498 1.53366991 18 C -1.00735759 1.49195472 1.98680371 19 C -0.17764561 2.70761785 1.89817442 20 H -2.03299864 1.62715613 2.33651247 21 Br -1.33146389 2.04399484 5.25057165 22 H 0.34700654 0.08575248 1.09443367 23 H 0.87341538 2.47215817 1.69089410 24 H -0.25114452 3.31286916 2.80035429 25 H -0.53796034 3.31615071 1.05903082 Total System Charge 0.00000 Bonding info available! *** GOStep19 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.003718 -0.004530 -0.001184 2 C 0.005389 -0.000849 -0.001393 3 O -0.002029 0.000498 0.000556 4 Br -0.004890 0.016456 0.007124 5 Ru -0.008477 0.005847 0.002547 6 Ru -0.025885 0.003544 -0.051106 7 Br -0.000406 0.000834 -0.000219 8 O -0.001605 0.000306 0.001650 9 C 0.004802 -0.001259 -0.001263 10 Br 0.016110 0.006856 -0.000430 11 H -0.001301 0.001495 -0.000619 12 O -0.000334 0.001625 -0.001522 13 O -0.008327 -0.004184 -0.000647 14 C 0.003949 -0.004808 -0.000137 15 C 0.006015 0.002117 0.002356 16 O -0.001993 0.001935 0.000349 17 C 0.011479 -0.011971 0.026281 18 C 0.018687 0.014475 0.019491 19 C -0.019805 -0.013591 0.008237 20 H -0.001284 0.001193 0.001363 21 Br 0.002229 -0.005825 -0.004395 22 H 0.000155 -0.000204 -0.000631 23 H -0.000378 -0.000859 -0.001629 24 H 0.000401 -0.004496 -0.006653 25 H 0.003780 -0.004604 0.001872 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.11576E-02, dE(actual): -0.35913E-03, Trust radius: 0.400444, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 19 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.40409516 Hartree energy change -0.00035913 0.00025000 F constrained gradient max 0.05110504 0.00100000 F constrained gradient rms 0.00971129 0.00066667 F gradient max 0.05110507 gradient rms 0.00971129 cart. step max 0.08354001 0.01000000 F cart. step rms 0.02323884 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.54057156 -4.44101888 3.64912600 2 C -1.30081731 -4.00993203 5.31541380 3 O -0.96414684 -4.25074313 6.38308632 4 Br 0.57250454 -2.39834203 3.12465208 5 Ru -1.85027744 -3.59933535 3.42838538 6 Ru -0.27357918 -0.07650837 4.09292009 7 Br -0.76518929 -5.84673055 2.67823342 8 O -2.38823759 -3.03503418 0.39090961 9 C -2.20811984 -3.23716476 1.50634394 10 Br -2.74447788 -1.18477309 4.13686247 11 H -1.34458068 -0.54738109 1.40544745 12 O 0.37303913 -1.08459438 6.89669400 13 O 2.46266160 1.25429884 3.90291394 14 C 0.11345211 -0.70213989 5.83975137 15 C 1.42853256 0.73894088 3.98712225 16 O -4.57011246 -4.94799426 3.77719870 17 C -0.61901855 0.25139391 1.50361581 18 C -1.00089147 1.47253597 1.97040317 19 C -0.17571941 2.70101068 1.92556829 20 H -2.03390198 1.58805442 2.30511098 21 Br -1.34272145 2.03039696 5.22241111 22 H 0.37214210 0.09745962 1.07947742 23 H 0.86411119 2.48076094 1.64949879 24 H -0.20472006 3.25033642 2.86844653 25 H -0.57127216 3.36336551 1.14257082 Total System Charge 0.00000 Bonding info available! *** GOStep20 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.001864 -0.001449 -0.000595 2 C 0.000856 -0.000784 -0.000491 3 O -0.000296 0.000099 0.000721 4 Br -0.002652 0.012674 0.004862 5 Ru -0.002996 0.003493 0.000799 6 Ru -0.011819 -0.003637 -0.023525 7 Br -0.000298 0.000565 -0.000517 8 O -0.000649 0.000946 -0.002772 9 C 0.000841 -0.001922 0.003864 10 Br 0.007310 0.002272 -0.000398 11 H -0.001039 0.002103 0.000220 12 O -0.000247 0.001536 -0.002389 13 O 0.001048 0.001255 -0.001797 14 C 0.003534 -0.002869 0.002394 15 C -0.001296 -0.002287 0.003542 16 O -0.000732 0.000833 0.000076 17 C 0.002499 -0.009282 0.007542 18 C 0.016342 0.013124 0.007370 19 C -0.017394 -0.011017 0.012225 20 H -0.001781 -0.000842 0.000033 21 Br 0.000488 -0.001606 -0.003162 22 H 0.000954 0.002018 -0.000216 23 H 0.000359 -0.000484 -0.003548 24 H 0.001173 -0.001690 -0.003676 25 H 0.003932 -0.003050 -0.000564 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.48253E-03, dE(actual): -0.42584E-03, Trust radius: 0.400444, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 20 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.40452100 Hartree energy change -0.00042584 0.00025000 F constrained gradient max 0.02352525 0.00100000 F constrained gradient rms 0.00562831 0.00066667 F gradient max 0.02352525 gradient rms 0.00562831 cart. step max 0.03584310 0.01000000 F cart. step rms 0.00947851 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.54270696 -4.44731298 3.65716731 2 C -1.29532038 -3.99893523 5.31475178 3 O -0.96744870 -4.23246118 6.38577586 4 Br 0.56641991 -2.40152744 3.11323207 5 Ru -1.85436040 -3.60381447 3.42737328 6 Ru -0.27342808 -0.07829120 4.08528695 7 Br -0.76498417 -5.85495091 2.69557019 8 O -2.40313659 -3.07087729 0.38796264 9 C -2.20857415 -3.25999579 1.50131878 10 Br -2.74575726 -1.18451005 4.12491195 11 H -1.33580938 -0.53706129 1.38676696 12 O 0.36324431 -1.08889362 6.89164428 13 O 2.45982986 1.25308776 3.89968769 14 C 0.11017724 -0.70567290 5.83245155 15 C 1.42797495 0.73882568 3.98142503 16 O -4.57088588 -4.95494386 3.79088678 17 C -0.61439479 0.26329115 1.49656005 18 C -0.99901180 1.47943801 1.96933286 19 C -0.17084285 2.70894064 1.93247878 20 H -2.03315625 1.59342720 2.30051555 21 Br -1.34082282 2.01786926 5.23102104 22 H 0.38041964 0.11555589 1.07899996 23 H 0.86808835 2.48820516 1.65172430 24 H -0.19577653 3.24485111 2.88338613 25 H -0.57164920 3.38261851 1.16193199 Total System Charge 0.00000 Bonding info available! *** GOStep21 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.000696 -0.002420 -0.000329 2 C 0.005145 -0.001263 0.001858 3 O -0.002672 0.000841 -0.002401 4 Br -0.002951 0.012327 0.005138 5 Ru -0.007235 0.003309 0.001165 6 Ru -0.011043 -0.002886 -0.024338 7 Br -0.000292 0.000733 -0.000394 8 O -0.000983 -0.000377 0.004715 9 C 0.003442 -0.000918 -0.003773 10 Br 0.007428 0.002559 -0.000070 11 H -0.000362 0.002792 -0.000188 12 O 0.000257 0.000288 0.000759 13 O -0.007712 -0.003315 -0.001029 14 C 0.002978 -0.001439 -0.000166 15 C 0.006650 0.002463 0.002582 16 O 0.000386 0.001478 -0.000094 17 C 0.000929 -0.007219 0.008419 18 C 0.015641 0.009223 0.007514 19 C -0.015656 -0.009389 0.010401 20 H -0.001651 -0.001062 -0.000078 21 Br 0.000733 -0.002474 -0.002921 22 H 0.000944 0.002263 0.000287 23 H 0.001132 -0.000931 -0.003163 24 H 0.000916 -0.001986 -0.003508 25 H 0.003281 -0.002595 -0.000384 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.72437E-04, dE(actual): -0.64262E-04, Trust radius: 0.400444, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 21 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.40458526 Hartree energy change -0.00006426 0.00025000 T constrained gradient max 0.02433926 0.00100000 F constrained gradient rms 0.00555299 0.00066667 F gradient max 0.02433922 gradient rms 0.00555299 cart. step max 0.11908061 0.01000000 F cart. step rms 0.02943021 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.53075988 -4.46197687 3.66137833 2 C -1.28043317 -4.00332043 5.30420098 3 O -0.94374249 -4.23535507 6.37390461 4 Br 0.56426388 -2.39756986 3.09367906 5 Ru -1.84534193 -3.61568170 3.41772390 6 Ru -0.28917598 -0.08341714 4.08245944 7 Br -0.75053057 -5.85849446 2.66853146 8 O -2.43838426 -3.08117796 0.38544027 9 C -2.22890015 -3.26643529 1.49760010 10 Br -2.74878309 -1.20567909 4.13702451 11 H -1.39959978 -0.51409202 1.40508327 12 O 0.36798290 -1.04729956 6.89848614 13 O 2.43214199 1.27663532 3.89734187 14 C 0.10683560 -0.68918565 5.83325781 15 C 1.40457112 0.74677294 3.97078086 16 O -4.55345649 -4.97920617 3.80205534 17 C -0.65349133 0.26343870 1.50694835 18 C -0.99528198 1.49106552 1.97631119 19 C -0.12942723 2.71357320 1.93458944 20 H -2.02648088 1.62994654 2.30605461 21 Br -1.36868726 1.98588246 5.23703580 22 H 0.33910100 0.08606223 1.09441117 23 H 0.92521551 2.45997129 1.75233984 24 H -0.21697886 3.30494081 2.85328307 25 H -0.45256860 3.34746442 1.09224234 Total System Charge 0.00000 Bonding info available! *** GOStep22 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.000336 0.000221 0.000189 2 C 0.001503 0.001473 -0.000665 3 O -0.000722 -0.000660 0.000808 4 Br -0.007752 0.024914 0.010209 5 Ru -0.002132 0.001728 -0.000016 6 Ru -0.036559 0.002851 -0.069235 7 Br -0.000050 0.000382 -0.000597 8 O -0.000799 -0.000578 0.001112 9 C 0.001516 0.000286 0.000041 10 Br 0.024304 0.010346 -0.000227 11 H 0.000400 0.003423 0.000888 12 O -0.000768 0.002101 -0.003701 13 O -0.001759 0.000484 -0.000792 14 C 0.002607 0.000144 -0.000005 15 C -0.002979 -0.002735 0.001023 16 O -0.000001 0.000213 -0.000195 17 C -0.001598 -0.011284 0.040917 18 C 0.018221 -0.017777 0.024067 19 C -0.008386 -0.001504 0.008032 20 H -0.001449 -0.003458 -0.000261 21 Br 0.006697 -0.014751 -0.008407 22 H 0.002091 0.003593 0.001442 23 H 0.003865 -0.001096 -0.002212 24 H 0.000669 0.001734 0.000849 25 H 0.002745 -0.000049 -0.003262 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.10882E-03, dE(actual): 0.51541E-03, Trust radius: 0.093170, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 22 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.40406985 Hartree energy change 0.00051541 0.00025000 F constrained gradient max 0.06923644 0.00100000 F constrained gradient rms 0.01226285 0.00066667 F gradient max 0.06923639 gradient rms 0.01226285 cart. step max 0.03035659 0.01000000 F cart. step rms 0.00946157 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.53187518 -4.46252824 3.65685302 2 C -1.28318801 -4.00862041 5.30841499 3 O -0.94860074 -4.24244677 6.37804538 4 Br 0.56602816 -2.39865584 3.10581186 5 Ru -1.84789917 -3.61095225 3.42372493 6 Ru -0.28465078 -0.07900747 4.08925505 7 Br -0.75086950 -5.85209713 2.67281816 8 O -2.41799564 -3.06737938 0.38884331 9 C -2.21803884 -3.25934185 1.50174900 10 Br -2.74920744 -1.19981158 4.13995828 11 H -1.38957238 -0.51511600 1.40707303 12 O 0.36878168 -1.07621892 6.89583200 13 O 2.44336599 1.26471714 3.90559650 14 C 0.10740962 -0.70165248 5.83608206 15 C 1.41305073 0.74479695 3.98240727 16 O -4.56066412 -4.96923176 3.79249513 17 C -0.64633612 0.26633477 1.50623004 18 C -0.99743490 1.49373033 1.97624349 19 C -0.14432717 2.70988097 1.92494151 20 H -2.02678944 1.63090995 2.31357445 21 Br -1.36085405 2.00764181 5.23371195 22 H 0.34247361 0.09184544 1.08420215 23 H 0.90690400 2.46012871 1.72343156 24 H -0.21869703 3.29674110 2.84320094 25 H -0.48292519 3.34319506 1.09166770 Total System Charge 0.00000 Bonding info available! *** GOStep23 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.002234 -0.002470 -0.000557 2 C 0.003099 -0.000361 -0.000207 3 O -0.001469 0.000155 -0.000064 4 Br -0.002666 0.011510 0.004806 5 Ru -0.005559 0.003247 0.000971 6 Ru -0.012047 -0.002377 -0.023368 7 Br -0.000264 0.000702 -0.000484 8 O -0.001112 0.000074 0.000786 9 C 0.002571 -0.001224 0.000162 10 Br 0.007633 0.002714 0.000036 11 H -0.000310 0.003045 0.000111 12 O 0.000077 0.001118 -0.000939 13 O -0.005366 -0.001862 -0.000896 14 C 0.002886 -0.001789 0.001431 15 C 0.004340 0.001146 0.001676 16 O -0.001040 0.001278 0.000072 17 C -0.000734 -0.008245 0.008356 18 C 0.015676 0.007101 0.007883 19 C -0.015079 -0.006002 0.008897 20 H -0.001684 -0.001488 0.000152 21 Br 0.001040 -0.003644 -0.002988 22 H 0.001429 0.002508 0.000411 23 H 0.002304 -0.001393 -0.002401 24 H 0.000652 -0.001340 -0.002844 25 H 0.003391 -0.002401 -0.001004 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.55121E-03, dE(actual): -0.50971E-03, Trust radius: 0.186340, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 23 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.40457956 Hartree energy change -0.00050971 0.00025000 F constrained gradient max 0.02336778 0.00100000 F constrained gradient rms 0.00516810 0.00066667 F gradient max 0.02336775 gradient rms 0.00516810 cart. step max 0.05569008 0.01000000 F cart. step rms 0.01388429 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.53801668 -4.45481962 3.65650261 2 C -1.29100516 -4.00486331 5.31235329 3 O -0.95670410 -4.23616798 6.38204852 4 Br 0.56542220 -2.39976249 3.11104179 5 Ru -1.85138341 -3.60773939 3.42609974 6 Ru -0.28026308 -0.07790224 4.08749173 7 Br -0.75709092 -5.85441095 2.68769022 8 O -2.40610245 -3.06837634 0.38810340 9 C -2.21311151 -3.26024264 1.50175012 10 Br -2.74828872 -1.19226488 4.13235552 11 H -1.36023263 -0.52737189 1.40325088 12 O 0.36164137 -1.08925159 6.89159642 13 O 2.45223106 1.25619959 3.90594043 14 C 0.10547209 -0.70621620 5.83333669 15 C 1.42009788 0.74102666 3.98397557 16 O -4.56493015 -4.96511223 3.79022380 17 C -0.62874505 0.26545955 1.50261706 18 C -0.99741883 1.48758517 1.97280392 19 C -0.15733603 2.71104978 1.92459626 20 H -2.02717470 1.61584374 2.31169321 21 Br -1.34784922 2.01828415 5.23095255 22 H 0.36112602 0.10321995 1.07883268 23 H 0.88568237 2.47701247 1.67219419 24 H -0.19931702 3.26645127 2.86388150 25 H -0.53861526 3.36923159 1.13083165 Total System Charge 0.00000 Bonding info available! *** GOStep24 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.000780 -0.002064 -0.000379 2 C 0.003671 -0.001412 0.001516 3 O -0.001968 0.000860 -0.001909 4 Br -0.003017 0.012484 0.005208 5 Ru -0.005376 0.003434 0.001043 6 Ru -0.012579 -0.002722 -0.025528 7 Br -0.000216 0.000659 -0.000404 8 O -0.000743 -0.000025 0.002700 9 C 0.002241 -0.001349 -0.001780 10 Br 0.008205 0.002816 -0.000004 11 H -0.000398 0.002612 0.000121 12 O 0.000130 0.000662 -0.000263 13 O -0.006521 -0.002677 -0.000954 14 C 0.002887 -0.001607 0.000319 15 C 0.005299 0.001782 0.002219 16 O 0.000209 0.001294 -0.000075 17 C 0.001605 -0.007202 0.009538 18 C 0.014690 0.007116 0.008534 19 C -0.014330 -0.007331 0.009039 20 H -0.001335 -0.000624 0.000235 21 Br 0.001031 -0.003016 -0.003102 22 H 0.000927 0.002016 0.000173 23 H 0.001244 -0.001134 -0.002537 24 H 0.000594 -0.001993 -0.003245 25 H 0.002971 -0.002579 -0.000467 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.94824E-04, dE(actual): -0.10479E-03, Trust radius: 0.372681, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 24 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.40468435 Hartree energy change -0.00010479 0.00025000 T constrained gradient max 0.02552849 0.00100000 F constrained gradient rms 0.00538548 0.00066667 F gradient max 0.02552846 gradient rms 0.00538548 cart. step max 0.02707392 0.01000000 F cart. step rms 0.00671602 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.53997053 -4.45284432 3.65395114 2 C -1.29462143 -4.00411912 5.31392776 3 O -0.96267617 -4.23953195 6.38390703 4 Br 0.56587509 -2.40065399 3.11589411 5 Ru -1.85249515 -3.60634413 3.42703097 6 Ru -0.27759358 -0.07763654 4.08837054 7 Br -0.75868190 -5.85414529 2.69151908 8 O -2.40002276 -3.06289404 0.38803224 9 C -2.20917774 -3.25646922 1.50206239 10 Br -2.74673202 -1.18968072 4.13263876 11 H -1.34657492 -0.53693033 1.40469957 12 O 0.35904121 -1.09128058 6.89240107 13 O 2.45456708 1.25786220 3.90400549 14 C 0.10517745 -0.70666849 5.83424304 15 C 1.42284561 0.74127288 3.98320059 16 O -4.56982300 -4.95813430 3.78597967 17 C -0.62175485 0.26230527 1.50234762 18 C -0.99796409 1.48258817 1.97083408 19 C -0.16299143 2.71043871 1.92190328 20 H -2.02750915 1.60705496 2.31146201 21 Br -1.34150795 2.02157068 5.23242458 22 H 0.36859534 0.10641466 1.07737621 23 H 0.87529698 2.48355763 1.64512028 24 H -0.18795174 3.25132473 2.87055373 25 H -0.56526228 3.37980530 1.14827850 Total System Charge 0.00000 Bonding info available! *** GOStep25 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.001868 -0.002507 -0.000566 2 C 0.003519 -0.000545 -0.000023 3 O -0.001585 0.000271 -0.000316 4 Br -0.003092 0.012616 0.005260 5 Ru -0.006012 0.003420 0.001114 6 Ru -0.012286 -0.002988 -0.025123 7 Br -0.000234 0.000665 -0.000366 8 O -0.001056 0.000130 0.001576 9 C 0.002794 -0.001251 -0.000791 10 Br 0.008215 0.002771 -0.000020 11 H -0.000299 0.002261 0.000101 12 O 0.000093 0.000782 -0.000545 13 O -0.005271 -0.002042 -0.000942 14 C 0.002671 -0.001866 0.000373 15 C 0.004141 0.001209 0.002032 16 O -0.000743 0.001300 0.000058 17 C 0.001932 -0.006729 0.009719 18 C 0.013728 0.006253 0.008269 19 C -0.013222 -0.007047 0.008656 20 H -0.001208 -0.000352 0.000250 21 Br 0.000960 -0.002722 -0.002919 22 H 0.000794 0.001945 0.000078 23 H 0.001120 -0.001127 -0.002531 24 H 0.000566 -0.002022 -0.003044 25 H 0.002608 -0.002426 -0.000300 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.32050E-04, dE(actual): -0.46976E-04, Trust radius: 0.372681, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 25 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.40473133 Hartree energy change -0.00004698 0.00025000 T constrained gradient max 0.02512390 0.00100000 F constrained gradient rms 0.00519383 0.00066667 F gradient max 0.02512387 gradient rms 0.00519383 cart. step max 0.03967547 0.01000000 F cart. step rms 0.00907935 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.54357010 -4.44839483 3.64969468 2 C -1.30073953 -4.00806396 5.31549306 3 O -0.97046536 -4.24589790 6.38529241 4 Br 0.56681868 -2.40349155 3.12387681 5 Ru -1.85350880 -3.60514380 3.42836442 6 Ru -0.27316756 -0.07666635 4.09120995 7 Br -0.76265640 -5.85468586 2.69402525 8 O -2.39024222 -3.05309602 0.38877206 9 C -2.20464420 -3.25030052 1.50297363 10 Br -2.74328352 -1.18710235 4.13703295 11 H -1.32826700 -0.55083446 1.41420457 12 O 0.35220314 -1.09731527 6.89470820 13 O 2.45683993 1.26288512 3.90338703 14 C 0.10361759 -0.70895503 5.83661861 15 C 1.42666365 0.74353783 3.98309089 16 O -4.57428662 -4.95277373 3.77804354 17 C -0.61293450 0.25778721 1.50517298 18 C -0.99833476 1.47694777 1.96855789 19 C -0.17018428 2.71142599 1.91314098 20 H -2.02611160 1.59756895 2.31538189 21 Br -1.33054934 2.02761667 5.23557373 22 H 0.37643402 0.10973230 1.07505848 23 H 0.86124146 2.49356527 1.60544480 24 H -0.17208157 3.23637743 2.87168104 25 H -0.60070302 3.39213926 1.16536391 Total System Charge 0.00000 Bonding info available! *** GOStep26 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.001627 -0.002389 -0.000559 2 C 0.003486 -0.000797 0.000450 3 O -0.001660 0.000451 -0.000831 4 Br -0.003165 0.012247 0.005108 5 Ru -0.005545 0.003293 0.001143 6 Ru -0.011032 -0.003233 -0.023100 7 Br -0.000207 0.000641 -0.000310 8 O -0.000885 0.000142 0.001872 9 C 0.002487 -0.001179 -0.001195 10 Br 0.007727 0.002534 -0.000006 11 H -0.000048 0.001658 0.000101 12 O 0.000182 0.000792 -0.000365 13 O -0.005380 -0.002140 -0.000633 14 C 0.002012 -0.002293 -0.000060 15 C 0.004279 0.001519 0.001238 16 O -0.000616 0.001254 0.000034 17 C 0.002264 -0.006139 0.009530 18 C 0.011818 0.004938 0.007283 19 C -0.011404 -0.005815 0.007585 20 H -0.000988 0.000110 0.000405 21 Br 0.000718 -0.002066 -0.002443 22 H 0.000611 0.001833 -0.000214 23 H 0.001138 -0.001212 -0.002396 24 H 0.000510 -0.001957 -0.002685 25 H 0.002073 -0.002192 0.000047 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.67754E-04, dE(actual): -0.10650E-03, Trust radius: 0.372681, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 26 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.40483783 Hartree energy change -0.00010650 0.00025000 T constrained gradient max 0.02310090 0.00100000 F constrained gradient rms 0.00474362 0.00066667 F gradient max 0.02310088 gradient rms 0.00474362 cart. step max 0.04398511 0.01000000 F cart. step rms 0.01067498 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.54764339 -4.44507677 3.64521265 2 C -1.30741608 -4.01306963 5.31674599 3 O -0.97712960 -4.25594156 6.38595762 4 Br 0.56814353 -2.41270992 3.13104088 5 Ru -1.85387399 -3.60670098 3.42914105 6 Ru -0.26640553 -0.07572391 4.09433197 7 Br -0.76911525 -5.86042947 2.69912207 8 O -2.37721462 -3.04474770 0.38783561 9 C -2.19802728 -3.24528880 1.50281672 10 Br -2.73745266 -1.18618106 4.14474195 11 H -1.30906242 -0.56580950 1.43461394 12 O 0.33365486 -1.10940878 6.89763013 13 O 2.46046505 1.27174153 3.90566375 14 C 0.09869189 -0.71425380 5.83893388 15 C 1.43233699 0.74690105 3.98299333 16 O -4.57965966 -4.94799846 3.76970921 17 C -0.60533228 0.25450480 1.51179641 18 C -0.99936331 1.47395973 1.96532756 19 C -0.17757884 2.71753365 1.89748646 20 H -2.02267563 1.59245986 2.32480403 21 Br -1.30943498 2.03539700 5.24049810 22 H 0.38074067 0.11267772 1.07187303 23 H 0.84662016 2.50940537 1.56145970 24 H -0.15647832 3.22795587 2.86501902 25 H -0.63870122 3.40766594 1.17740870 Total System Charge 0.00000 Bonding info available! *** GOStep27 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.001818 -0.001939 -0.000428 2 C 0.002382 0.000275 -0.001312 3 O -0.000804 -0.000215 0.001026 4 Br -0.002938 0.010023 0.004344 5 Ru -0.004542 0.002140 0.000804 6 Ru -0.008273 -0.003372 -0.017226 7 Br -0.000147 0.000549 -0.000211 8 O -0.000948 0.000267 0.000558 9 C 0.002382 -0.000843 -0.000171 10 Br 0.006050 0.001803 0.000201 11 H 0.000541 0.000745 0.000180 12 O 0.000124 0.000721 -0.000085 13 O -0.003322 -0.001110 -0.000234 14 C 0.001163 -0.002693 -0.000568 15 C 0.002487 0.001123 -0.000063 16 O -0.001045 0.000884 0.000024 17 C 0.001973 -0.004534 0.008080 18 C 0.007885 0.002103 0.004597 19 C -0.007769 -0.002815 0.004774 20 H -0.000477 0.000698 0.000791 21 Br 0.000338 -0.000857 -0.001548 22 H 0.000352 0.001505 -0.000667 23 H 0.001186 -0.001217 -0.001669 24 H 0.000407 -0.001563 -0.001839 25 H 0.001178 -0.001676 0.000641 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.14024E-03, dE(actual): -0.20145E-03, Trust radius: 0.372681, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 27 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.40503928 Hartree energy change -0.00020145 0.00025000 T constrained gradient max 0.01722612 0.00100000 F constrained gradient rms 0.00350048 0.00066667 F gradient max 0.01722611 gradient rms 0.00350048 cart. step max 0.02104132 0.01000000 F cart. step rms 0.00688789 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.54872341 -4.44549960 3.64497689 2 C -1.31029006 -4.01608648 5.31606441 3 O -0.97575619 -4.25721973 6.38396008 4 Br 0.56884021 -2.42425283 3.12737550 5 Ru -1.85260419 -3.61058721 3.42799067 6 Ru -0.26202142 -0.07471474 4.09482880 7 Br -0.77500061 -5.87031325 2.70643407 8 O -2.36626776 -3.05170354 0.38350482 9 C -2.19560782 -3.24992684 1.50015679 10 Br -2.73379235 -1.18706617 4.14772963 11 H -1.30799473 -0.56746326 1.45424640 12 O 0.31328438 -1.12067741 6.89761897 13 O 2.46490345 1.27416248 3.91242420 14 C 0.09132802 -0.71934051 5.83861183 15 C 1.43686734 0.74774087 3.98398293 16 O -4.57906849 -4.95163022 3.76949091 17 C -0.60788837 0.25743908 1.51899935 18 C -1.00179034 1.47956714 1.96323815 19 C -0.17830049 2.72738865 1.88497676 20 H -2.02071460 1.60106512 2.33287554 21 Br -1.28839366 2.03865340 5.24641444 22 H 0.37450151 0.11156369 1.07212744 23 H 0.84501281 2.52085010 1.54744886 24 H -0.15371294 3.23625242 2.85480923 25 H -0.64872223 3.41866101 1.17187708 Total System Charge 0.00000 Bonding info available! *** GOStep28 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.001133 -0.001285 -0.000174 2 C 0.001396 -0.000075 0.000175 3 O -0.000635 0.000184 -0.000447 4 Br -0.002335 0.006510 0.003058 5 Ru -0.002017 0.001183 0.000312 6 Ru -0.005161 -0.002721 -0.010324 7 Br -0.000119 0.000448 -0.000079 8 O -0.000334 0.000133 0.000593 9 C 0.000942 -0.000538 -0.000408 10 Br 0.003890 0.001050 0.000456 11 H 0.000943 -0.000019 0.000236 12 O 0.000008 0.000688 -0.000430 13 O -0.002081 -0.000572 0.000172 14 C 0.000282 -0.002600 -0.000266 15 C 0.001456 0.001232 -0.001155 16 O -0.000699 0.000533 -0.000051 17 C 0.001301 -0.002238 0.005907 18 C 0.003558 -0.000707 0.001954 19 C -0.003767 0.000104 0.001411 20 H 0.000047 0.000875 0.001080 21 Br 0.000219 -0.000086 -0.000765 22 H 0.000152 0.000889 -0.000865 23 H 0.001145 -0.000967 -0.000627 24 H 0.000284 -0.000990 -0.000768 25 H 0.000392 -0.001029 0.001006 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.14335E-03, dE(actual): -0.20140E-03, Trust radius: 0.372681, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 28 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.40524068 Hartree energy change -0.00020140 0.00025000 T constrained gradient max 0.01032380 0.00100000 F constrained gradient rms 0.00210330 0.00066667 F gradient max 0.01032381 gradient rms 0.00210330 cart. step max 0.02612783 0.01000000 F cart. step rms 0.00831716 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.54713679 -4.44445541 3.64360612 2 C -1.30870259 -4.01885561 5.31310612 3 O -0.97186786 -4.26132446 6.38057772 4 Br 0.57187950 -2.43418936 3.11963253 5 Ru -1.84881112 -3.61313720 3.42519941 6 Ru -0.25938000 -0.07269859 4.09605545 7 Br -0.77967576 -5.87852552 2.70859621 8 O -2.35688879 -3.05569010 0.37828298 9 C -2.19031459 -3.25153975 1.49619029 10 Br -2.73169822 -1.18815951 4.14884566 11 H -1.32828165 -0.56067991 1.47177742 12 O 0.30330530 -1.12027975 6.90041894 13 O 2.47218986 1.26836505 3.91977955 14 C 0.08944612 -0.71727688 5.84013932 15 C 1.44129815 0.74558363 3.98654235 16 O -4.57369583 -4.95780956 3.76880040 17 C -0.62167841 0.26001200 1.52746204 18 C -1.00726863 1.48734555 1.96350996 19 C -0.17591996 2.73327651 1.87716288 20 H -2.02399767 1.61564171 2.33603485 21 Br -1.27366173 2.03909728 5.25155618 22 H 0.35761592 0.09978494 1.07903356 23 H 0.85279521 2.52036552 1.56363415 24 H -0.16814181 3.25704137 2.84047041 25 H -0.63332057 3.41497021 1.14574925 Total System Charge 0.00000 Bonding info available! *** GOStep29 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.000100 0.000023 0.000043 2 C 0.000101 0.000607 -0.001573 3 O 0.000264 -0.000372 0.001437 4 Br -0.001555 0.002746 0.001488 5 Ru -0.000180 -0.000313 -0.000063 6 Ru -0.002897 -0.001370 -0.004377 7 Br -0.000098 0.000315 -0.000004 8 O -0.000252 0.000087 -0.000461 9 C 0.000525 -0.000099 0.000396 10 Br 0.001734 0.000414 0.000489 11 H 0.000762 -0.000542 0.000257 12 O 0.000033 0.000065 0.000491 13 O 0.000103 0.000410 0.000272 14 C -0.000056 -0.001257 -0.000954 15 C -0.000386 0.000446 -0.001244 16 O -0.000108 -0.000106 -0.000105 17 C 0.000902 -0.000244 0.003280 18 C 0.000248 -0.001747 0.000249 19 C -0.000658 0.001351 -0.000766 20 H 0.000320 0.000582 0.001034 21 Br 0.000273 0.000109 -0.000278 22 H -0.000015 0.000104 -0.000720 23 H 0.000762 -0.000475 0.000194 24 H 0.000100 -0.000323 0.000094 25 H -0.000022 -0.000411 0.000819 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.11278E-03, dE(actual): -0.14735E-03, Trust radius: 0.372681, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 29 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.40538803 Hartree energy change -0.00014735 0.00025000 T constrained gradient max 0.00437749 0.00100000 F constrained gradient rms 0.00102395 0.00066667 F gradient max 0.00437750 gradient rms 0.00102395 cart. step max 0.02456684 0.01000000 F cart. step rms 0.00749020 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.54345265 -4.44593943 3.64519023 2 C -1.30623040 -4.01592743 5.31104756 3 O -0.96480637 -4.25530022 6.37699484 4 Br 0.57416769 -2.43840257 3.10907787 5 Ru -1.84565603 -3.61427430 3.42237971 6 Ru -0.25980256 -0.07239727 4.09526214 7 Br -0.77908889 -5.88341067 2.71300818 8 O -2.35258454 -3.06733791 0.37333355 9 C -2.18946240 -3.25831135 1.49230635 10 Br -2.73328127 -1.18810166 4.14107136 11 H -1.34982292 -0.54830807 1.47282904 12 O 0.30362711 -1.11553467 6.90052752 13 O 2.47809880 1.25524074 3.92436954 14 C 0.08963515 -0.71416109 5.84000668 15 C 1.44336396 0.74011503 3.98887911 16 O -4.57009463 -4.95814948 3.77400913 17 C -0.63387526 0.26445976 1.53021638 18 C -1.01127788 1.49458429 1.96494255 19 C -0.17228617 2.73595563 1.87948223 20 H -2.02951243 1.62748054 2.33139423 21 Br -1.27242712 2.03344049 5.25547390 22 H 0.34531055 0.09247203 1.08648702 23 H 0.86100092 2.51633434 1.58820100 24 H -0.18116610 3.27231866 2.83608989 25 H -0.61228851 3.41001678 1.12958377 Total System Charge 0.00000 Bonding info available! *** GOStep30 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.000094 -0.000328 0.000079 2 C -0.000175 -0.000235 0.001299 3 O -0.000151 0.000306 -0.001381 4 Br -0.000811 0.000533 0.000473 5 Ru 0.001292 -0.000099 -0.000282 6 Ru -0.001467 -0.000448 -0.001390 7 Br -0.000150 0.000245 0.000039 8 O 0.000284 -0.000182 0.000454 9 C -0.000598 0.000169 -0.000496 10 Br 0.000518 0.000211 0.000333 11 H 0.000327 -0.000360 0.000155 12 O -0.000163 0.000201 -0.000618 13 O -0.000298 -0.000028 0.000238 14 C 0.000177 -0.000527 0.000413 15 C 0.000117 0.000728 -0.000776 16 O -0.000079 0.000059 -0.000068 17 C 0.000643 0.000779 0.001495 18 C -0.000684 -0.001305 -0.000112 19 C 0.000531 0.000810 -0.001050 20 H 0.000238 0.000083 0.000629 21 Br 0.000329 -0.000191 -0.000098 22 H -0.000116 -0.000289 -0.000328 23 H 0.000312 -0.000127 0.000359 24 H -0.000069 0.000021 0.000324 25 H -0.000100 -0.000029 0.000308 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.50578E-04, dE(actual): -0.66313E-04, Trust radius: 0.372681, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 30 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.40545434 Hartree energy change -0.00006631 0.00025000 T constrained gradient max 0.00149097 0.00100000 F constrained gradient rms 0.00056363 0.00066667 T gradient max 0.00149093 gradient rms 0.00056363 cart. step max 0.01081901 0.01000000 F cart. step rms 0.00346532 0.00666667 T -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.54274612 -4.44369971 3.64607661 2 C -1.30357409 -4.01297599 5.31023436 3 O -0.96431863 -4.25165793 6.37769028 4 Br 0.57563346 -2.43879485 3.10448297 5 Ru -1.84445887 -3.61373800 3.42135589 6 Ru -0.26012745 -0.07272027 4.09468320 7 Br -0.77865669 -5.88475644 2.71574006 8 O -2.35172140 -3.07037388 0.37141116 9 C -2.18690371 -3.26007138 1.49062552 10 Br -2.73463922 -1.18685994 4.13445095 11 H -1.35918885 -0.54284611 1.46830951 12 O 0.30737141 -1.10983725 6.90154505 13 O 2.48288367 1.24442173 3.92440669 14 C 0.09088086 -0.71102218 5.84028657 15 C 1.44529181 0.73457660 3.98963372 16 O -4.56728718 -4.95962980 3.77639145 17 C -0.63864558 0.26566209 1.52954135 18 C -1.01318944 1.49644982 1.96535951 19 C -0.17206356 2.73576025 1.88398090 20 H -2.03367854 1.63024436 2.32518539 21 Br -1.27521742 2.03058955 5.25521783 22 H 0.34161618 0.08995118 1.08997510 23 H 0.86232306 2.51450449 1.59855437 24 H -0.18608807 3.27528879 2.83857470 25 H -0.60540757 3.40839705 1.12845061 Total System Charge 0.00000 Bonding info available! *** GOStep31 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000419 0.000435 0.000084 2 C -0.000167 0.000284 -0.000965 3 O 0.000268 -0.000233 0.000924 4 Br -0.000513 -0.000098 0.000075 5 Ru 0.000707 -0.000587 -0.000154 6 Ru -0.000808 -0.000122 -0.000358 7 Br -0.000086 0.000164 0.000016 8 O -0.000112 -0.000042 -0.000554 9 C 0.000141 0.000127 0.000431 10 Br -0.000006 0.000086 0.000141 11 H -0.000003 -0.000167 0.000105 12 O 0.000079 -0.000231 0.000256 13 O 0.000505 0.000323 0.000037 14 C 0.000132 0.000333 -0.000278 15 C -0.000549 0.000046 -0.000203 16 O 0.000271 -0.000258 -0.000066 17 C 0.000466 0.000556 0.000457 18 C -0.000348 -0.000273 -0.000093 19 C 0.000362 0.000056 -0.000253 20 H 0.000078 -0.000149 0.000218 21 Br 0.000222 -0.000211 -0.000065 22 H -0.000133 -0.000271 -0.000109 23 H 0.000009 0.000017 0.000168 24 H -0.000074 0.000143 0.000197 25 H -0.000021 0.000073 -0.000012 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.14858E-04, dE(actual): -0.20653E-04, Trust radius: 0.372681, all in a.u. --------------------------------------------------------- Geometry Convergence after Step 31 ** CONVERGED ** --------------------------------------------------------- current energy -5.40547500 Hartree energy change -0.00002065 0.00025000 T constrained gradient max 0.00095043 0.00100000 T constrained gradient rms 0.00031951 0.00066667 T gradient max 0.00095043 gradient rms 0.00031951 cart. step max 0.00623966 0.01000000 T cart. step rms 0.00192123 0.00666667 T Geometry optimization converged Optimized geometry: -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.54274612 -4.44369971 3.64607661 2 C -1.30357409 -4.01297599 5.31023436 3 O -0.96431863 -4.25165793 6.37769028 4 Br 0.57563346 -2.43879485 3.10448297 5 Ru -1.84445887 -3.61373800 3.42135589 6 Ru -0.26012745 -0.07272027 4.09468320 7 Br -0.77865669 -5.88475644 2.71574006 8 O -2.35172140 -3.07037388 0.37141116 9 C -2.18690371 -3.26007138 1.49062552 10 Br -2.73463922 -1.18685994 4.13445095 11 H -1.35918885 -0.54284611 1.46830951 12 O 0.30737141 -1.10983725 6.90154505 13 O 2.48288367 1.24442173 3.92440669 14 C 0.09088086 -0.71102218 5.84028657 15 C 1.44529181 0.73457660 3.98963372 16 O -4.56728718 -4.95962980 3.77639145 17 C -0.63864558 0.26566209 1.52954135 18 C -1.01318944 1.49644982 1.96535951 19 C -0.17206356 2.73576025 1.88398090 20 H -2.03367854 1.63024436 2.32518539 21 Br -1.27521742 2.03058955 5.25521783 22 H 0.34161618 0.08995118 1.08997510 23 H 0.86232306 2.51450449 1.59855437 24 H -0.18608807 3.27528879 2.83857470 25 H -0.60540757 3.40839705 1.12845061 Total System Charge 0.00000 Bonding info available! Performing a single point calculation on the final geometry ... *** adf *** =========================== A T T A C H E D F I L E S =========================== Restart/tmp/amstmp_ams_kid0.531359858/GOStep31.rkf 0 *** GOStep31 *** =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: Exchange only == Not Default == Gradient Corrections: Becke88 LYP == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted Fragments: Restricted OTHER ASPECTS Relativistic Corrections: scalar (ZORA,MAPA) Nuclear Charge Density Model: Point Charge Nuclei Core Treatment: Frozen Orbital(s) Hyperfine or Zeeman Interaction: --- Settings for Grimme D3 dispersion correction damping BJ s6 1.000 s8 2.700 a1 0.430 a2 4.236 Other (technical) parameters alpha 14.000 version 4 =============== G E O M E T R Y *** 3D Molecule *** =============== ATOMS ===== X Y Z CHARGE (Angstrom) Nucl +Core At.Mass -------------------------- ---------------- ------- 1 C -3.5427 -4.4437 3.6461 6.00 4.00 12.0000 2 C -1.3036 -4.0130 5.3102 6.00 4.00 12.0000 3 O -0.9643 -4.2517 6.3777 8.00 6.00 15.9949 4 Br 0.5756 -2.4388 3.1045 35.00 7.00 78.9183 5 Ru -1.8445 -3.6137 3.4214 44.00 8.00 101.9043 6 Ru -0.2601 -0.0727 4.0947 44.00 8.00 101.9043 7 Br -0.7787 -5.8848 2.7157 35.00 7.00 78.9183 8 O -2.3517 -3.0704 0.3714 8.00 6.00 15.9949 9 C -2.1869 -3.2601 1.4906 6.00 4.00 12.0000 10 Br -2.7346 -1.1869 4.1345 35.00 7.00 78.9183 11 H -1.3592 -0.5428 1.4683 1.00 1.00 1.0078 12 O 0.3074 -1.1098 6.9015 8.00 6.00 15.9949 13 O 2.4829 1.2444 3.9244 8.00 6.00 15.9949 14 C 0.0909 -0.7110 5.8403 6.00 4.00 12.0000 15 C 1.4453 0.7346 3.9896 6.00 4.00 12.0000 16 O -4.5673 -4.9596 3.7764 8.00 6.00 15.9949 17 C -0.6386 0.2657 1.5295 6.00 4.00 12.0000 18 C -1.0132 1.4964 1.9654 6.00 4.00 12.0000 19 C -0.1721 2.7358 1.8840 6.00 4.00 12.0000 20 H -2.0337 1.6302 2.3252 1.00 1.00 1.0078 21 Br -1.2752 2.0306 5.2552 35.00 7.00 78.9183 22 H 0.3416 0.0900 1.0900 1.00 1.00 1.0078 23 H 0.8623 2.5145 1.5986 1.00 1.00 1.0078 24 H -0.1861 3.2753 2.8386 1.00 1.00 1.0078 25 H -0.6054 3.4084 1.1285 1.00 1.00 1.0078 FRAGMENTS ========= Atoms in this Fragment Cart. coord.s (Angstrom) ------------------------------------------------------- 1 C 1 C -3.5427 -4.4437 3.6461 2 C 2 C -1.3036 -4.0130 5.3102 3 C 9 C -2.1869 -3.2601 1.4906 4 C 14 C 0.0909 -0.7110 5.8403 5 C 15 C 1.4453 0.7346 3.9896 6 C 17 C -0.6386 0.2657 1.5295 7 C 18 C -1.0132 1.4964 1.9654 8 C 19 C -0.1721 2.7358 1.8840 9 O 3 O -0.9643 -4.2517 6.3777 10 O 8 O -2.3517 -3.0704 0.3714 11 O 12 O 0.3074 -1.1098 6.9015 12 O 13 O 2.4829 1.2444 3.9244 13 O 16 O -4.5673 -4.9596 3.7764 14 Br 4 Br 0.5756 -2.4388 3.1045 15 Br 7 Br -0.7787 -5.8848 2.7157 16 Br 10 Br -2.7346 -1.1869 4.1345 17 Br 21 Br -1.2752 2.0306 5.2552 18 Ru 5 Ru -1.8445 -3.6137 3.4214 19 Ru 6 Ru -0.2601 -0.0727 4.0947 20 H 11 H -1.3592 -0.5428 1.4683 21 H 20 H -2.0337 1.6302 2.3252 22 H 22 H 0.3416 0.0900 1.0900 23 H 23 H 0.8623 2.5145 1.5986 24 H 24 H -0.1861 3.2753 2.8386 25 H 25 H -0.6054 3.4084 1.1285 ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: NOSYM Irreducible Representations, including subspecies ------------------------------------------------- A Configuration of Valence Electrons ================================== ( determined in the SCF procedure ) Total: 112 Net Charge: 0 (Nuclei minus Electrons) Aufbau principle for MO occupations will be applied through SCF cycle no. 150 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. 1 *************************************************************************************************** **************************************** * B U I L D : (Fragments, Functions) * **************************************** ======= S F O s *** (Symmetrized Fragment Orbitals) *** ======= SFOs are linear combinations of (valence) Fragment Orbitals (FOs), such that the SFOs transform as the irreducible representations of the (molecular) symmetry group. Each SFO is therefore characterized by an irrep of the molecule and by a few (or only one) generating FOs. The SFOs constitute a symmetry-adapted basis for the Fock matrix. The MO eigenvector coefficients in this basis provide a direct interpretation of the MOs in terms of Frontier Orbital Theory. The SFOs are combined with auxiliary Core Functions (CFs) to ensure orthogonalization on the (frozen) Core Orbitals (COs). The Core-orthogonalized SFOs (CSFOs) constitute the true Fock basis. The FOs, and hence also the (C)SFOs are combinations of the elementary basis functions (BAS). The basis functions that participate in the description of the SFOs depend on the irrep. The indices of the involved functions are printed below for each irrep. (The complete list of primitive basis functions is printed in another section) Total nr. of (C)SFOs (summation over all irreps) : 367 NOTE: a (C)SFO that is defined as a combination of more than one FO is usually NOT normalized. === A === Nr. of SFOs : 367 Cartesian basis functions that participate in this irrep (total number = 501) : 1 20 39 58 77 96 115 134 153 172 191 210 229 248 249 250 251 254 252 255 253 256 257 258 259 260 261 262 281 282 283 284 287 285 288 286 289 290 291 292 293 294 295 314 315 316 317 320 318 321 319 322 323 324 325 326 327 328 347 348 349 350 353 351 354 352 355 356 357 358 359 360 361 380 381 382 383 384 387 390 385 388 391 386 389 392 393 394 395 396 397 398 423 424 425 426 427 430 433 428 431 434 429 432 435 436 437 438 439 440 441 2 3 4 5 8 11 6 9 12 7 10 13 14 15 16 17 18 19 21 22 23 24 27 30 25 28 31 26 29 32 33 34 35 36 37 38 40 41 42 43 46 49 44 47 50 45 48 51 52 53 54 55 56 57 59 60 61 62 65 68 63 66 69 64 67 70 71 72 73 74 75 76 78 79 80 81 84 87 82 85 88 83 86 89 90 91 92 93 94 95 97 98 99 100 103 106 101 104 107 102 105 108 109 110 111 112 113 114 116 117 118 119 122 125 120 123 126 121 124 127 128 129 130 131 132 133 135 136 137 138 141 144 139 142 145 140 143 146 147 148 149 150 151 152 154 155 156 157 160 163 158 161 164 159 162 165 166 167 168 169 170 171 173 174 175 176 179 182 177 180 183 178 181 184 185 186 187 188 189 190 192 193 194 195 198 201 196 199 202 197 200 203 204 205 206 207 208 209 211 212 213 214 217 220 215 218 221 216 219 222 223 224 225 226 227 228 230 231 232 233 236 239 234 237 240 235 238 241 242 243 244 245 246 247 263 264 265 266 269 272 267 270 273 268 271 274 275 276 277 278 279 280 296 297 298 299 302 305 300 303 306 301 304 307 308 309 310 311 312 313 329 330 331 332 335 338 333 336 339 334 337 340 341 342 343 344 345 346 362 363 364 365 368 371 366 369 372 367 370 373 374 375 376 377 378 379 399 400 401 420 421 422 402 408 414 403 409 415 404 410 416 405 411 417 406 412 418 407 413 419 442 443 444 463 464 465 445 451 457 446 452 458 447 453 459 448 454 460 449 455 461 450 456 462 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 112 2.000 -0.501 au C 1.00 1 S 1 ( -13.644 eV) 2 113 -- 0.431 au C 1.00 2 S 1 ( 11.729 eV) 3 114 -- 9.905 au C 1.00 3 S 1 ( 269.533 eV) 4 115 0.667 -0.193 au C 1.00 1 P:x 1 ( -5.259 eV) 5 116 -- 0.168 au C 1.00 2 P:x 1 ( 4.579 eV) 6 117 -- 2.011 au C 1.00 3 P:x 1 ( 54.730 eV) 7 118 0.667 -0.193 au C 1.00 1 P:y 1 ( -5.259 eV) 8 119 -- 0.168 au C 1.00 2 P:y 1 ( 4.579 eV) 9 120 -- 2.011 au C 1.00 3 P:y 1 ( 54.730 eV) 10 121 0.667 -0.193 au C 1.00 1 P:z 1 ( -5.259 eV) 11 122 -- 0.168 au C 1.00 2 P:z 1 ( 4.579 eV) 12 123 -- 2.011 au C 1.00 3 P:z 1 ( 54.730 eV) 13 124 -- 1.242 au C 1.00 1 D:z2 1 ( 33.808 eV) 14 125 -- 1.242 au C 1.00 1 D:x2-y2 1 ( 33.808 eV) 15 126 -- 1.242 au C 1.00 1 D:xy 1 ( 33.808 eV) 16 127 -- 1.242 au C 1.00 1 D:xz 1 ( 33.808 eV) 17 128 -- 1.242 au C 1.00 1 D:yz 1 ( 33.808 eV) 18 129 2.000 -0.501 au C 1.00 1 S 2 ( -13.644 eV) 19 130 -- 0.431 au C 1.00 2 S 2 ( 11.729 eV) 20 131 -- 9.905 au C 1.00 3 S 2 ( 269.533 eV) 21 132 0.667 -0.193 au C 1.00 1 P:x 2 ( -5.259 eV) 22 133 -- 0.168 au C 1.00 2 P:x 2 ( 4.579 eV) 23 134 -- 2.011 au C 1.00 3 P:x 2 ( 54.730 eV) 24 135 0.667 -0.193 au C 1.00 1 P:y 2 ( -5.259 eV) 25 136 -- 0.168 au C 1.00 2 P:y 2 ( 4.579 eV) 26 137 -- 2.011 au C 1.00 3 P:y 2 ( 54.730 eV) 27 138 0.667 -0.193 au C 1.00 1 P:z 2 ( -5.259 eV) 28 139 -- 0.168 au C 1.00 2 P:z 2 ( 4.579 eV) 29 140 -- 2.011 au C 1.00 3 P:z 2 ( 54.730 eV) 30 141 -- 1.242 au C 1.00 1 D:z2 2 ( 33.808 eV) 31 142 -- 1.242 au C 1.00 1 D:x2-y2 2 ( 33.808 eV) 32 143 -- 1.242 au C 1.00 1 D:xy 2 ( 33.808 eV) 33 144 -- 1.242 au C 1.00 1 D:xz 2 ( 33.808 eV) 34 145 -- 1.242 au C 1.00 1 D:yz 2 ( 33.808 eV) 35 146 2.000 -0.501 au C 1.00 1 S 3 ( -13.644 eV) 36 147 -- 0.431 au C 1.00 2 S 3 ( 11.729 eV) 37 148 -- 9.905 au C 1.00 3 S 3 ( 269.533 eV) 38 149 0.667 -0.193 au C 1.00 1 P:x 3 ( -5.259 eV) 39 150 -- 0.168 au C 1.00 2 P:x 3 ( 4.579 eV) 40 151 -- 2.011 au C 1.00 3 P:x 3 ( 54.730 eV) 41 152 0.667 -0.193 au C 1.00 1 P:y 3 ( -5.259 eV) 42 153 -- 0.168 au C 1.00 2 P:y 3 ( 4.579 eV) 43 154 -- 2.011 au C 1.00 3 P:y 3 ( 54.730 eV) 44 155 0.667 -0.193 au C 1.00 1 P:z 3 ( -5.259 eV) 45 156 -- 0.168 au C 1.00 2 P:z 3 ( 4.579 eV) 46 157 -- 2.011 au C 1.00 3 P:z 3 ( 54.730 eV) 47 158 -- 1.242 au C 1.00 1 D:z2 3 ( 33.808 eV) 48 159 -- 1.242 au C 1.00 1 D:x2-y2 3 ( 33.808 eV) 49 160 -- 1.242 au C 1.00 1 D:xy 3 ( 33.808 eV) 50 161 -- 1.242 au C 1.00 1 D:xz 3 ( 33.808 eV) 51 162 -- 1.242 au C 1.00 1 D:yz 3 ( 33.808 eV) 52 163 2.000 -0.501 au C 1.00 1 S 4 ( -13.644 eV) 53 164 -- 0.431 au C 1.00 2 S 4 ( 11.729 eV) 54 165 -- 9.905 au C 1.00 3 S 4 ( 269.533 eV) 55 166 0.667 -0.193 au C 1.00 1 P:x 4 ( -5.259 eV) 56 167 -- 0.168 au C 1.00 2 P:x 4 ( 4.579 eV) 57 168 -- 2.011 au C 1.00 3 P:x 4 ( 54.730 eV) 58 169 0.667 -0.193 au C 1.00 1 P:y 4 ( -5.259 eV) 59 170 -- 0.168 au C 1.00 2 P:y 4 ( 4.579 eV) 60 171 -- 2.011 au C 1.00 3 P:y 4 ( 54.730 eV) 61 172 0.667 -0.193 au C 1.00 1 P:z 4 ( -5.259 eV) 62 173 -- 0.168 au C 1.00 2 P:z 4 ( 4.579 eV) 63 174 -- 2.011 au C 1.00 3 P:z 4 ( 54.730 eV) 64 175 -- 1.242 au C 1.00 1 D:z2 4 ( 33.808 eV) 65 176 -- 1.242 au C 1.00 1 D:x2-y2 4 ( 33.808 eV) 66 177 -- 1.242 au C 1.00 1 D:xy 4 ( 33.808 eV) 67 178 -- 1.242 au C 1.00 1 D:xz 4 ( 33.808 eV) 68 179 -- 1.242 au C 1.00 1 D:yz 4 ( 33.808 eV) 69 180 2.000 -0.501 au C 1.00 1 S 5 ( -13.644 eV) 70 181 -- 0.431 au C 1.00 2 S 5 ( 11.729 eV) 71 182 -- 9.905 au C 1.00 3 S 5 ( 269.533 eV) 72 183 0.667 -0.193 au C 1.00 1 P:x 5 ( -5.259 eV) 73 184 -- 0.168 au C 1.00 2 P:x 5 ( 4.579 eV) 74 185 -- 2.011 au C 1.00 3 P:x 5 ( 54.730 eV) 75 186 0.667 -0.193 au C 1.00 1 P:y 5 ( -5.259 eV) 76 187 -- 0.168 au C 1.00 2 P:y 5 ( 4.579 eV) 77 188 -- 2.011 au C 1.00 3 P:y 5 ( 54.730 eV) 78 189 0.667 -0.193 au C 1.00 1 P:z 5 ( -5.259 eV) 79 190 -- 0.168 au C 1.00 2 P:z 5 ( 4.579 eV) 80 191 -- 2.011 au C 1.00 3 P:z 5 ( 54.730 eV) 81 192 -- 1.242 au C 1.00 1 D:z2 5 ( 33.808 eV) 82 193 -- 1.242 au C 1.00 1 D:x2-y2 5 ( 33.808 eV) 83 194 -- 1.242 au C 1.00 1 D:xy 5 ( 33.808 eV) 84 195 -- 1.242 au C 1.00 1 D:xz 5 ( 33.808 eV) 85 196 -- 1.242 au C 1.00 1 D:yz 5 ( 33.808 eV) 86 197 2.000 -0.501 au C 1.00 1 S 6 ( -13.644 eV) 87 198 -- 0.431 au C 1.00 2 S 6 ( 11.729 eV) 88 199 -- 9.905 au C 1.00 3 S 6 ( 269.533 eV) 89 200 0.667 -0.193 au C 1.00 1 P:x 6 ( -5.259 eV) 90 201 -- 0.168 au C 1.00 2 P:x 6 ( 4.579 eV) 91 202 -- 2.011 au C 1.00 3 P:x 6 ( 54.730 eV) 92 203 0.667 -0.193 au C 1.00 1 P:y 6 ( -5.259 eV) 93 204 -- 0.168 au C 1.00 2 P:y 6 ( 4.579 eV) 94 205 -- 2.011 au C 1.00 3 P:y 6 ( 54.730 eV) 95 206 0.667 -0.193 au C 1.00 1 P:z 6 ( -5.259 eV) 96 207 -- 0.168 au C 1.00 2 P:z 6 ( 4.579 eV) 97 208 -- 2.011 au C 1.00 3 P:z 6 ( 54.730 eV) 98 209 -- 1.242 au C 1.00 1 D:z2 6 ( 33.808 eV) 99 210 -- 1.242 au C 1.00 1 D:x2-y2 6 ( 33.808 eV) 100 211 -- 1.242 au C 1.00 1 D:xy 6 ( 33.808 eV) 101 212 -- 1.242 au C 1.00 1 D:xz 6 ( 33.808 eV) 102 213 -- 1.242 au C 1.00 1 D:yz 6 ( 33.808 eV) 103 214 2.000 -0.501 au C 1.00 1 S 7 ( -13.644 eV) 104 215 -- 0.431 au C 1.00 2 S 7 ( 11.729 eV) 105 216 -- 9.905 au C 1.00 3 S 7 ( 269.533 eV) 106 217 0.667 -0.193 au C 1.00 1 P:x 7 ( -5.259 eV) 107 218 -- 0.168 au C 1.00 2 P:x 7 ( 4.579 eV) 108 219 -- 2.011 au C 1.00 3 P:x 7 ( 54.730 eV) 109 220 0.667 -0.193 au C 1.00 1 P:y 7 ( -5.259 eV) 110 221 -- 0.168 au C 1.00 2 P:y 7 ( 4.579 eV) 111 222 -- 2.011 au C 1.00 3 P:y 7 ( 54.730 eV) 112 223 0.667 -0.193 au C 1.00 1 P:z 7 ( -5.259 eV) 113 224 -- 0.168 au C 1.00 2 P:z 7 ( 4.579 eV) 114 225 -- 2.011 au C 1.00 3 P:z 7 ( 54.730 eV) 115 226 -- 1.242 au C 1.00 1 D:z2 7 ( 33.808 eV) 116 227 -- 1.242 au C 1.00 1 D:x2-y2 7 ( 33.808 eV) 117 228 -- 1.242 au C 1.00 1 D:xy 7 ( 33.808 eV) 118 229 -- 1.242 au C 1.00 1 D:xz 7 ( 33.808 eV) 119 230 -- 1.242 au C 1.00 1 D:yz 7 ( 33.808 eV) 120 231 2.000 -0.501 au C 1.00 1 S 8 ( -13.644 eV) 121 232 -- 0.431 au C 1.00 2 S 8 ( 11.729 eV) 122 233 -- 9.905 au C 1.00 3 S 8 ( 269.533 eV) 123 234 0.667 -0.193 au C 1.00 1 P:x 8 ( -5.259 eV) 124 235 -- 0.168 au C 1.00 2 P:x 8 ( 4.579 eV) 125 236 -- 2.011 au C 1.00 3 P:x 8 ( 54.730 eV) 126 237 0.667 -0.193 au C 1.00 1 P:y 8 ( -5.259 eV) 127 238 -- 0.168 au C 1.00 2 P:y 8 ( 4.579 eV) 128 239 -- 2.011 au C 1.00 3 P:y 8 ( 54.730 eV) 129 240 0.667 -0.193 au C 1.00 1 P:z 8 ( -5.259 eV) 130 241 -- 0.168 au C 1.00 2 P:z 8 ( 4.579 eV) 131 242 -- 2.011 au C 1.00 3 P:z 8 ( 54.730 eV) 132 243 -- 1.242 au C 1.00 1 D:z2 8 ( 33.808 eV) 133 244 -- 1.242 au C 1.00 1 D:x2-y2 8 ( 33.808 eV) 134 245 -- 1.242 au C 1.00 1 D:xy 8 ( 33.808 eV) 135 246 -- 1.242 au C 1.00 1 D:xz 8 ( 33.808 eV) 136 247 -- 1.242 au C 1.00 1 D:yz 8 ( 33.808 eV) 137 248 2.000 -0.877 au O 1.00 1 S 9 ( -23.873 eV) 138 249 -- 0.901 au O 1.00 2 S 9 ( 24.508 eV) 139 250 -- 29.532 au O 1.00 3 S 9 ( 803.610 eV) 140 251 1.333 -0.333 au O 1.00 1 P:x 9 ( -9.062 eV) 141 252 -- 0.346 au O 1.00 2 P:x 9 ( 9.417 eV) 142 253 -- 3.817 au O 1.00 3 P:x 9 ( 103.866 eV) 143 254 1.333 -0.333 au O 1.00 1 P:y 9 ( -9.062 eV) 144 255 -- 0.346 au O 1.00 2 P:y 9 ( 9.417 eV) 145 256 -- 3.817 au O 1.00 3 P:y 9 ( 103.866 eV) 146 257 1.333 -0.333 au O 1.00 1 P:z 9 ( -9.062 eV) 147 258 -- 0.346 au O 1.00 2 P:z 9 ( 9.417 eV) 148 259 -- 3.817 au O 1.00 3 P:z 9 ( 103.866 eV) 149 260 -- 1.070 au O 1.00 1 D:z2 9 ( 29.103 eV) 150 261 -- 1.070 au O 1.00 1 D:x2-y2 9 ( 29.103 eV) 151 262 -- 1.070 au O 1.00 1 D:xy 9 ( 29.103 eV) 152 263 -- 1.070 au O 1.00 1 D:xz 9 ( 29.103 eV) 153 264 -- 1.070 au O 1.00 1 D:yz 9 ( 29.103 eV) 154 265 2.000 -0.877 au O 1.00 1 S 10 ( -23.873 eV) 155 266 -- 0.901 au O 1.00 2 S 10 ( 24.508 eV) 156 267 -- 29.532 au O 1.00 3 S 10 ( 803.610 eV) 157 268 1.333 -0.333 au O 1.00 1 P:x 10 ( -9.062 eV) 158 269 -- 0.346 au O 1.00 2 P:x 10 ( 9.417 eV) 159 270 -- 3.817 au O 1.00 3 P:x 10 ( 103.866 eV) 160 271 1.333 -0.333 au O 1.00 1 P:y 10 ( -9.062 eV) 161 272 -- 0.346 au O 1.00 2 P:y 10 ( 9.417 eV) 162 273 -- 3.817 au O 1.00 3 P:y 10 ( 103.866 eV) 163 274 1.333 -0.333 au O 1.00 1 P:z 10 ( -9.062 eV) 164 275 -- 0.346 au O 1.00 2 P:z 10 ( 9.417 eV) 165 276 -- 3.817 au O 1.00 3 P:z 10 ( 103.866 eV) 166 277 -- 1.070 au O 1.00 1 D:z2 10 ( 29.103 eV) 167 278 -- 1.070 au O 1.00 1 D:x2-y2 10 ( 29.103 eV) 168 279 -- 1.070 au O 1.00 1 D:xy 10 ( 29.103 eV) 169 280 -- 1.070 au O 1.00 1 D:xz 10 ( 29.103 eV) 170 281 -- 1.070 au O 1.00 1 D:yz 10 ( 29.103 eV) 171 282 2.000 -0.877 au O 1.00 1 S 11 ( -23.873 eV) 172 283 -- 0.901 au O 1.00 2 S 11 ( 24.508 eV) 173 284 -- 29.532 au O 1.00 3 S 11 ( 803.610 eV) 174 285 1.333 -0.333 au O 1.00 1 P:x 11 ( -9.062 eV) 175 286 -- 0.346 au O 1.00 2 P:x 11 ( 9.417 eV) 176 287 -- 3.817 au O 1.00 3 P:x 11 ( 103.866 eV) 177 288 1.333 -0.333 au O 1.00 1 P:y 11 ( -9.062 eV) 178 289 -- 0.346 au O 1.00 2 P:y 11 ( 9.417 eV) 179 290 -- 3.817 au O 1.00 3 P:y 11 ( 103.866 eV) 180 291 1.333 -0.333 au O 1.00 1 P:z 11 ( -9.062 eV) 181 292 -- 0.346 au O 1.00 2 P:z 11 ( 9.417 eV) 182 293 -- 3.817 au O 1.00 3 P:z 11 ( 103.866 eV) 183 294 -- 1.070 au O 1.00 1 D:z2 11 ( 29.103 eV) 184 295 -- 1.070 au O 1.00 1 D:x2-y2 11 ( 29.103 eV) 185 296 -- 1.070 au O 1.00 1 D:xy 11 ( 29.103 eV) 186 297 -- 1.070 au O 1.00 1 D:xz 11 ( 29.103 eV) 187 298 -- 1.070 au O 1.00 1 D:yz 11 ( 29.103 eV) 188 299 2.000 -0.877 au O 1.00 1 S 12 ( -23.873 eV) 189 300 -- 0.901 au O 1.00 2 S 12 ( 24.508 eV) 190 301 -- 29.532 au O 1.00 3 S 12 ( 803.610 eV) 191 302 1.333 -0.333 au O 1.00 1 P:x 12 ( -9.062 eV) 192 303 -- 0.346 au O 1.00 2 P:x 12 ( 9.417 eV) 193 304 -- 3.817 au O 1.00 3 P:x 12 ( 103.866 eV) 194 305 1.333 -0.333 au O 1.00 1 P:y 12 ( -9.062 eV) 195 306 -- 0.346 au O 1.00 2 P:y 12 ( 9.417 eV) 196 307 -- 3.817 au O 1.00 3 P:y 12 ( 103.866 eV) 197 308 1.333 -0.333 au O 1.00 1 P:z 12 ( -9.062 eV) 198 309 -- 0.346 au O 1.00 2 P:z 12 ( 9.417 eV) 199 310 -- 3.817 au O 1.00 3 P:z 12 ( 103.866 eV) 200 311 -- 1.070 au O 1.00 1 D:z2 12 ( 29.103 eV) 201 312 -- 1.070 au O 1.00 1 D:x2-y2 12 ( 29.103 eV) 202 313 -- 1.070 au O 1.00 1 D:xy 12 ( 29.103 eV) 203 314 -- 1.070 au O 1.00 1 D:xz 12 ( 29.103 eV) 204 315 -- 1.070 au O 1.00 1 D:yz 12 ( 29.103 eV) 205 316 2.000 -0.877 au O 1.00 1 S 13 ( -23.873 eV) 206 317 -- 0.901 au O 1.00 2 S 13 ( 24.508 eV) 207 318 -- 29.532 au O 1.00 3 S 13 ( 803.610 eV) 208 319 1.333 -0.333 au O 1.00 1 P:x 13 ( -9.062 eV) 209 320 -- 0.346 au O 1.00 2 P:x 13 ( 9.417 eV) 210 321 -- 3.817 au O 1.00 3 P:x 13 ( 103.866 eV) 211 322 1.333 -0.333 au O 1.00 1 P:y 13 ( -9.062 eV) 212 323 -- 0.346 au O 1.00 2 P:y 13 ( 9.417 eV) 213 324 -- 3.817 au O 1.00 3 P:y 13 ( 103.866 eV) 214 325 1.333 -0.333 au O 1.00 1 P:z 13 ( -9.062 eV) 215 326 -- 0.346 au O 1.00 2 P:z 13 ( 9.417 eV) 216 327 -- 3.817 au O 1.00 3 P:z 13 ( 103.866 eV) 217 328 -- 1.070 au O 1.00 1 D:z2 13 ( 29.103 eV) 218 329 -- 1.070 au O 1.00 1 D:x2-y2 13 ( 29.103 eV) 219 330 -- 1.070 au O 1.00 1 D:xy 13 ( 29.103 eV) 220 331 -- 1.070 au O 1.00 1 D:xz 13 ( 29.103 eV) 221 332 -- 1.070 au O 1.00 1 D:yz 13 ( 29.103 eV) 222 333 2.000 -0.732 au Br 1.00 1 S 14 ( -19.913 eV) 223 334 -- 0.247 au Br 1.00 2 S 14 ( 6.733 eV) 224 335 -- 2.936 au Br 1.00 3 S 14 ( 79.897 eV) 225 336 1.667 -0.284 au Br 1.00 1 P:x 14 ( -7.718 eV) 226 337 -- 0.141 au Br 1.00 2 P:x 14 ( 3.833 eV) 227 338 -- 1.302 au Br 1.00 3 P:x 14 ( 35.441 eV) 228 339 1.667 -0.284 au Br 1.00 1 P:y 14 ( -7.718 eV) 229 340 -- 0.141 au Br 1.00 2 P:y 14 ( 3.833 eV) 230 341 -- 1.302 au Br 1.00 3 P:y 14 ( 35.441 eV) 231 342 1.667 -0.284 au Br 1.00 1 P:z 14 ( -7.718 eV) 232 343 -- 0.141 au Br 1.00 2 P:z 14 ( 3.833 eV) 233 344 -- 1.302 au Br 1.00 3 P:z 14 ( 35.441 eV) 234 345 -- 0.311 au Br 1.00 1 D:z2 14 ( 8.463 eV) 235 346 -- 0.311 au Br 1.00 1 D:x2-y2 14 ( 8.463 eV) 236 347 -- 0.311 au Br 1.00 1 D:xy 14 ( 8.463 eV) 237 348 -- 0.311 au Br 1.00 1 D:xz 14 ( 8.463 eV) 238 349 -- 0.311 au Br 1.00 1 D:yz 14 ( 8.463 eV) 239 350 2.000 -0.732 au Br 1.00 1 S 15 ( -19.913 eV) 240 351 -- 0.247 au Br 1.00 2 S 15 ( 6.733 eV) 241 352 -- 2.936 au Br 1.00 3 S 15 ( 79.897 eV) 242 353 1.667 -0.284 au Br 1.00 1 P:x 15 ( -7.718 eV) 243 354 -- 0.141 au Br 1.00 2 P:x 15 ( 3.833 eV) 244 355 -- 1.302 au Br 1.00 3 P:x 15 ( 35.441 eV) 245 356 1.667 -0.284 au Br 1.00 1 P:y 15 ( -7.718 eV) 246 357 -- 0.141 au Br 1.00 2 P:y 15 ( 3.833 eV) 247 358 -- 1.302 au Br 1.00 3 P:y 15 ( 35.441 eV) 248 359 1.667 -0.284 au Br 1.00 1 P:z 15 ( -7.718 eV) 249 360 -- 0.141 au Br 1.00 2 P:z 15 ( 3.833 eV) 250 361 -- 1.302 au Br 1.00 3 P:z 15 ( 35.441 eV) 251 362 -- 0.311 au Br 1.00 1 D:z2 15 ( 8.463 eV) 252 363 -- 0.311 au Br 1.00 1 D:x2-y2 15 ( 8.463 eV) 253 364 -- 0.311 au Br 1.00 1 D:xy 15 ( 8.463 eV) 254 365 -- 0.311 au Br 1.00 1 D:xz 15 ( 8.463 eV) 255 366 -- 0.311 au Br 1.00 1 D:yz 15 ( 8.463 eV) 256 367 2.000 -0.732 au Br 1.00 1 S 16 ( -19.913 eV) 257 368 -- 0.247 au Br 1.00 2 S 16 ( 6.733 eV) 258 369 -- 2.936 au Br 1.00 3 S 16 ( 79.897 eV) 259 370 1.667 -0.284 au Br 1.00 1 P:x 16 ( -7.718 eV) 260 371 -- 0.141 au Br 1.00 2 P:x 16 ( 3.833 eV) 261 372 -- 1.302 au Br 1.00 3 P:x 16 ( 35.441 eV) 262 373 1.667 -0.284 au Br 1.00 1 P:y 16 ( -7.718 eV) 263 374 -- 0.141 au Br 1.00 2 P:y 16 ( 3.833 eV) 264 375 -- 1.302 au Br 1.00 3 P:y 16 ( 35.441 eV) 265 376 1.667 -0.284 au Br 1.00 1 P:z 16 ( -7.718 eV) 266 377 -- 0.141 au Br 1.00 2 P:z 16 ( 3.833 eV) 267 378 -- 1.302 au Br 1.00 3 P:z 16 ( 35.441 eV) 268 379 -- 0.311 au Br 1.00 1 D:z2 16 ( 8.463 eV) 269 380 -- 0.311 au Br 1.00 1 D:x2-y2 16 ( 8.463 eV) 270 381 -- 0.311 au Br 1.00 1 D:xy 16 ( 8.463 eV) 271 382 -- 0.311 au Br 1.00 1 D:xz 16 ( 8.463 eV) 272 383 -- 0.311 au Br 1.00 1 D:yz 16 ( 8.463 eV) 273 384 2.000 -0.732 au Br 1.00 1 S 17 ( -19.913 eV) 274 385 -- 0.247 au Br 1.00 2 S 17 ( 6.733 eV) 275 386 -- 2.936 au Br 1.00 3 S 17 ( 79.897 eV) 276 387 1.667 -0.284 au Br 1.00 1 P:x 17 ( -7.718 eV) 277 388 -- 0.141 au Br 1.00 2 P:x 17 ( 3.833 eV) 278 389 -- 1.302 au Br 1.00 3 P:x 17 ( 35.441 eV) 279 390 1.667 -0.284 au Br 1.00 1 P:y 17 ( -7.718 eV) 280 391 -- 0.141 au Br 1.00 2 P:y 17 ( 3.833 eV) 281 392 -- 1.302 au Br 1.00 3 P:y 17 ( 35.441 eV) 282 393 1.667 -0.284 au Br 1.00 1 P:z 17 ( -7.718 eV) 283 394 -- 0.141 au Br 1.00 2 P:z 17 ( 3.833 eV) 284 395 -- 1.302 au Br 1.00 3 P:z 17 ( 35.441 eV) 285 396 -- 0.311 au Br 1.00 1 D:z2 17 ( 8.463 eV) 286 397 -- 0.311 au Br 1.00 1 D:x2-y2 17 ( 8.463 eV) 287 398 -- 0.311 au Br 1.00 1 D:xy 17 ( 8.463 eV) 288 399 -- 0.311 au Br 1.00 1 D:xz 17 ( 8.463 eV) 289 400 -- 0.311 au Br 1.00 1 D:yz 17 ( 8.463 eV) 290 401 1.000 -0.156 au Ru 1.00 1 S 18 ( -4.246 eV) 291 402 -- 0.036 au Ru 1.00 2 S 18 ( 0.970 eV) 292 403 -- 0.464 au Ru 1.00 3 S 18 ( 12.637 eV) 293 404 -- -0.002 au Ru 1.00 1 P:x 18 ( -0.064 eV) 294 405 -- -0.002 au Ru 1.00 1 P:y 18 ( -0.064 eV) 295 406 -- -0.002 au Ru 1.00 1 P:z 18 ( -0.064 eV) 296 407 1.400 -0.186 au Ru 1.00 1 D:z2 18 ( -5.054 eV) 297 408 -- 0.192 au Ru 1.00 2 D:z2 18 ( 5.217 eV) 298 409 -- 1.499 au Ru 1.00 3 D:z2 18 ( 40.797 eV) 299 410 1.400 -0.186 au Ru 1.00 1 D:x2-y2 18 ( -5.054 eV) 300 411 -- 0.192 au Ru 1.00 2 D:x2-y2 18 ( 5.217 eV) 301 412 -- 1.499 au Ru 1.00 3 D:x2-y2 18 ( 40.797 eV) 302 413 1.400 -0.186 au Ru 1.00 1 D:xy 18 ( -5.054 eV) 303 414 -- 0.192 au Ru 1.00 2 D:xy 18 ( 5.217 eV) 304 415 -- 1.499 au Ru 1.00 3 D:xy 18 ( 40.797 eV) 305 416 1.400 -0.186 au Ru 1.00 1 D:xz 18 ( -5.054 eV) 306 417 -- 0.192 au Ru 1.00 2 D:xz 18 ( 5.217 eV) 307 418 -- 1.499 au Ru 1.00 3 D:xz 18 ( 40.797 eV) 308 419 1.400 -0.186 au Ru 1.00 1 D:yz 18 ( -5.054 eV) 309 420 -- 0.192 au Ru 1.00 2 D:yz 18 ( 5.217 eV) 310 421 -- 1.499 au Ru 1.00 3 D:yz 18 ( 40.797 eV) 311 422 1.000 -0.156 au Ru 1.00 1 S 19 ( -4.246 eV) 312 423 -- 0.036 au Ru 1.00 2 S 19 ( 0.970 eV) 313 424 -- 0.464 au Ru 1.00 3 S 19 ( 12.637 eV) 314 425 -- -0.002 au Ru 1.00 1 P:x 19 ( -0.064 eV) 315 426 -- -0.002 au Ru 1.00 1 P:y 19 ( -0.064 eV) 316 427 -- -0.002 au Ru 1.00 1 P:z 19 ( -0.064 eV) 317 428 1.400 -0.186 au Ru 1.00 1 D:z2 19 ( -5.054 eV) 318 429 -- 0.192 au Ru 1.00 2 D:z2 19 ( 5.217 eV) 319 430 -- 1.499 au Ru 1.00 3 D:z2 19 ( 40.797 eV) 320 431 1.400 -0.186 au Ru 1.00 1 D:x2-y2 19 ( -5.054 eV) 321 432 -- 0.192 au Ru 1.00 2 D:x2-y2 19 ( 5.217 eV) 322 433 -- 1.499 au Ru 1.00 3 D:x2-y2 19 ( 40.797 eV) 323 434 1.400 -0.186 au Ru 1.00 1 D:xy 19 ( -5.054 eV) 324 435 -- 0.192 au Ru 1.00 2 D:xy 19 ( 5.217 eV) 325 436 -- 1.499 au Ru 1.00 3 D:xy 19 ( 40.797 eV) 326 437 1.400 -0.186 au Ru 1.00 1 D:xz 19 ( -5.054 eV) 327 438 -- 0.192 au Ru 1.00 2 D:xz 19 ( 5.217 eV) 328 439 -- 1.499 au Ru 1.00 3 D:xz 19 ( 40.797 eV) 329 440 1.400 -0.186 au Ru 1.00 1 D:yz 19 ( -5.054 eV) 330 441 -- 0.192 au Ru 1.00 2 D:yz 19 ( 5.217 eV) 331 442 -- 1.499 au Ru 1.00 3 D:yz 19 ( 40.797 eV) 332 443 1.000 -0.240 au H 1.00 1 S 20 ( -6.532 eV) 333 444 -- 0.088 au H 1.00 2 S 20 ( 2.395 eV) 334 445 -- 1.502 au H 1.00 3 S 20 ( 40.869 eV) 335 446 -- 0.406 au H 1.00 1 P:x 20 ( 11.052 eV) 336 447 -- 0.406 au H 1.00 1 P:y 20 ( 11.052 eV) 337 448 -- 0.406 au H 1.00 1 P:z 20 ( 11.052 eV) 338 449 1.000 -0.240 au H 1.00 1 S 21 ( -6.532 eV) 339 450 -- 0.088 au H 1.00 2 S 21 ( 2.395 eV) 340 451 -- 1.502 au H 1.00 3 S 21 ( 40.869 eV) 341 452 -- 0.406 au H 1.00 1 P:x 21 ( 11.052 eV) 342 453 -- 0.406 au H 1.00 1 P:y 21 ( 11.052 eV) 343 454 -- 0.406 au H 1.00 1 P:z 21 ( 11.052 eV) 344 455 1.000 -0.240 au H 1.00 1 S 22 ( -6.532 eV) 345 456 -- 0.088 au H 1.00 2 S 22 ( 2.395 eV) 346 457 -- 1.502 au H 1.00 3 S 22 ( 40.869 eV) 347 458 -- 0.406 au H 1.00 1 P:x 22 ( 11.052 eV) 348 459 -- 0.406 au H 1.00 1 P:y 22 ( 11.052 eV) 349 460 -- 0.406 au H 1.00 1 P:z 22 ( 11.052 eV) 350 461 1.000 -0.240 au H 1.00 1 S 23 ( -6.532 eV) 351 462 -- 0.088 au H 1.00 2 S 23 ( 2.395 eV) 352 463 -- 1.502 au H 1.00 3 S 23 ( 40.869 eV) 353 464 -- 0.406 au H 1.00 1 P:x 23 ( 11.052 eV) 354 465 -- 0.406 au H 1.00 1 P:y 23 ( 11.052 eV) 355 466 -- 0.406 au H 1.00 1 P:z 23 ( 11.052 eV) 356 467 1.000 -0.240 au H 1.00 1 S 24 ( -6.532 eV) 357 468 -- 0.088 au H 1.00 2 S 24 ( 2.395 eV) 358 469 -- 1.502 au H 1.00 3 S 24 ( 40.869 eV) 359 470 -- 0.406 au H 1.00 1 P:x 24 ( 11.052 eV) 360 471 -- 0.406 au H 1.00 1 P:y 24 ( 11.052 eV) 361 472 -- 0.406 au H 1.00 1 P:z 24 ( 11.052 eV) 362 473 1.000 -0.240 au H 1.00 1 S 25 ( -6.532 eV) 363 474 -- 0.088 au H 1.00 2 S 25 ( 2.395 eV) 364 475 -- 1.502 au H 1.00 3 S 25 ( 40.869 eV) 365 476 -- 0.406 au H 1.00 1 P:x 25 ( 11.052 eV) 366 477 -- 0.406 au H 1.00 1 P:y 25 ( 11.052 eV) 367 478 -- 0.406 au H 1.00 1 P:z 25 ( 11.052 eV) ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (C) ============== Valence Basis Sets: 8 ----------------------- 1 S 5.400000 2 S 1.280000 2 S 2.100000 2 S 4.600000 2 P 0.820000 2 P 1.480000 2 P 2.940000 3 D 2.200000 Frozen Core Shells ------------------ S: 1 Atom Type 2 (O) ============== Valence Basis Sets: 8 ----------------------- 1 S 7.360000 2 S 1.720000 2 S 2.880000 2 S 7.580000 2 P 1.120000 2 P 2.080000 2 P 4.080000 3 D 2.000000 Frozen Core Shells ------------------ S: 1 Atom Type 3 (Br) ============== Valence Basis Sets: 13 ----------------------- 1 S 22.500000 2 S 14.300000 3 S 6.750000 2 P 16.150000 3 P 6.650000 3 D 5.340000 4 S 1.800000 4 S 2.800000 4 S 4.250000 4 P 1.200000 4 P 1.950000 4 P 3.200000 4 D 1.800000 Frozen Core Shells ------------------ S: 3 P: 2 D: 1 Atom Type 4 (Ru) ============== Valence Basis Sets: 15 ----------------------- 1 S 30.700000 2 S 18.750000 3 S 8.800000 4 S 5.350000 2 P 19.650000 3 P 9.200000 4 P 3.900000 3 D 10.700000 5 S 2.300000 5 S 1.400000 5 S 0.890000 4 D 4.000000 4 D 2.150000 4 D 1.140000 5 P 1.400000 Frozen Core Shells ------------------ S: 4 P: 3 D: 1 Atom Type 5 (H) ============== Valence Basis Sets: 4 ----------------------- 1 S 0.690000 1 S 0.920000 1 S 1.580000 2 P 1.250000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== C 1 2 3 4 5 6 7 8 --------------------------------------------------------------------------- Core 0 0 0 0 5.400 1 20 39 58 77 96 115 134 0 0 0 1 1.280 2 21 40 59 78 97 116 135 0 0 0 1 2.100 3 22 41 60 79 98 117 136 0 0 0 1 4.600 4 23 42 61 80 99 118 137 1 0 0 0 0.820 5 24 43 62 81 100 119 138 0 1 0 0 0.820 6 25 44 63 82 101 120 139 0 0 1 0 0.820 7 26 45 64 83 102 121 140 1 0 0 0 1.480 8 27 46 65 84 103 122 141 0 1 0 0 1.480 9 28 47 66 85 104 123 142 0 0 1 0 1.480 10 29 48 67 86 105 124 143 1 0 0 0 2.940 11 30 49 68 87 106 125 144 0 1 0 0 2.940 12 31 50 69 88 107 126 145 0 0 1 0 2.940 13 32 51 70 89 108 127 146 2 0 0 0 2.200 14 33 52 71 90 109 128 147 1 1 0 0 2.200 15 34 53 72 91 110 129 148 1 0 1 0 2.200 16 35 54 73 92 111 130 149 0 2 0 0 2.200 17 36 55 74 93 112 131 150 0 1 1 0 2.200 18 37 56 75 94 113 132 151 0 0 2 0 2.200 19 38 57 76 95 114 133 152 O 9 10 11 12 13 --------------------------------------------------------------------------- Core 0 0 0 0 7.360 153 172 191 210 229 0 0 0 1 1.720 154 173 192 211 230 0 0 0 1 2.880 155 174 193 212 231 0 0 0 1 7.580 156 175 194 213 232 1 0 0 0 1.120 157 176 195 214 233 0 1 0 0 1.120 158 177 196 215 234 0 0 1 0 1.120 159 178 197 216 235 1 0 0 0 2.080 160 179 198 217 236 0 1 0 0 2.080 161 180 199 218 237 0 0 1 0 2.080 162 181 200 219 238 1 0 0 0 4.080 163 182 201 220 239 0 1 0 0 4.080 164 183 202 221 240 0 0 1 0 4.080 165 184 203 222 241 2 0 0 0 2.000 166 185 204 223 242 1 1 0 0 2.000 167 186 205 224 243 1 0 1 0 2.000 168 187 206 225 244 0 2 0 0 2.000 169 188 207 226 245 0 1 1 0 2.000 170 189 208 227 246 0 0 2 0 2.000 171 190 209 228 247 Br 14 15 16 17 --------------------------------------------------------------------------- Core 0 0 0 0 22.500 248 281 314 347 Core 0 0 0 1 14.300 249 282 315 348 Core 0 0 0 2 6.750 250 283 316 349 Core 1 0 0 0 16.150 251 284 317 350 Core 0 1 0 0 16.150 252 285 318 351 Core 0 0 1 0 16.150 253 286 319 352 Core 1 0 0 1 6.650 254 287 320 353 Core 0 1 0 1 6.650 255 288 321 354 Core 0 0 1 1 6.650 256 289 322 355 Core 2 0 0 0 5.340 257 290 323 356 Core 1 1 0 0 5.340 258 291 324 357 Core 1 0 1 0 5.340 259 292 325 358 Core 0 2 0 0 5.340 260 293 326 359 Core 0 1 1 0 5.340 261 294 327 360 Core 0 0 2 0 5.340 262 295 328 361 0 0 0 3 1.800 263 296 329 362 0 0 0 3 2.800 264 297 330 363 0 0 0 3 4.250 265 298 331 364 1 0 0 2 1.200 266 299 332 365 0 1 0 2 1.200 267 300 333 366 0 0 1 2 1.200 268 301 334 367 1 0 0 2 1.950 269 302 335 368 0 1 0 2 1.950 270 303 336 369 0 0 1 2 1.950 271 304 337 370 1 0 0 2 3.200 272 305 338 371 0 1 0 2 3.200 273 306 339 372 0 0 1 2 3.200 274 307 340 373 2 0 0 1 1.800 275 308 341 374 1 1 0 1 1.800 276 309 342 375 1 0 1 1 1.800 277 310 343 376 0 2 0 1 1.800 278 311 344 377 0 1 1 1 1.800 279 312 345 378 0 0 2 1 1.800 280 313 346 379 Ru 18 19 --------------------------------------------------------------------------- Core 0 0 0 0 30.700 380 423 Core 0 0 0 1 18.750 381 424 Core 0 0 0 2 8.800 382 425 Core 0 0 0 3 5.350 383 426 Core 1 0 0 0 19.650 384 427 Core 0 1 0 0 19.650 385 428 Core 0 0 1 0 19.650 386 429 Core 1 0 0 1 9.200 387 430 Core 0 1 0 1 9.200 388 431 Core 0 0 1 1 9.200 389 432 Core 1 0 0 2 3.900 390 433 Core 0 1 0 2 3.900 391 434 Core 0 0 1 2 3.900 392 435 Core 2 0 0 0 10.700 393 436 Core 1 1 0 0 10.700 394 437 Core 1 0 1 0 10.700 395 438 Core 0 2 0 0 10.700 396 439 Core 0 1 1 0 10.700 397 440 Core 0 0 2 0 10.700 398 441 0 0 0 4 2.300 399 442 0 0 0 4 1.400 400 443 0 0 0 4 0.890 401 444 2 0 0 1 4.000 402 445 1 1 0 1 4.000 403 446 1 0 1 1 4.000 404 447 0 2 0 1 4.000 405 448 0 1 1 1 4.000 406 449 0 0 2 1 4.000 407 450 2 0 0 1 2.150 408 451 1 1 0 1 2.150 409 452 1 0 1 1 2.150 410 453 0 2 0 1 2.150 411 454 0 1 1 1 2.150 412 455 0 0 2 1 2.150 413 456 2 0 0 1 1.140 414 457 1 1 0 1 1.140 415 458 1 0 1 1 1.140 416 459 0 2 0 1 1.140 417 460 0 1 1 1 1.140 418 461 0 0 2 1 1.140 419 462 1 0 0 3 1.400 420 463 0 1 0 3 1.400 421 464 0 0 1 3 1.400 422 465 H 20 21 22 23 24 25 --------------------------------------------------------------------------- 0 0 0 0 0.690 466 472 478 484 490 496 0 0 0 0 0.920 467 473 479 485 491 497 0 0 0 0 1.580 468 474 480 486 492 498 1 0 0 0 1.250 469 475 481 487 493 499 0 1 0 0 1.250 470 476 482 488 494 500 0 0 1 0 1.250 471 477 483 489 495 501 Total number of charge fitting functions (nprimf) 2494 Total number of Cartesian basis functions (naos) 501 Total number of Cartesian core functions (ncos) 111 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 6 Maximum vector length in NumInt loops: 128 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 300 Convergence criterion: 0.0000010000 secondary criterion: 0.0010000000 Mix parameter (when DIIS does not apply): 0.2000000000 Mixed ADIIS+SDIIS will be used Max number of expansion vectors: 10 Pure ADIIS when Max([F,P]) is above 0.1000000000 Pure SDIIS when Max([F,P]) is below 0.0010000000 Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 6.0000000000 ------- Initial precision: 6.0000000000 Min. precision (optimization): 6.0000000000 Neglect Functions: Basis functions: 0.1000000000E-07 ------------------ Fit functions: 0.1000000000E-07 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-09 Overlap cut-off criterion AO matrix elements: 0.1000000000E-07 Cut-offs for Coulomb potential and fitted density:0.1000000000E-09 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-09 Progressive Convergence parameter: 0.000000000 Number of elements of the density matrix on this node (used, total): 22342 125751 =========================================== Numerical Integration : Fuzzy Cells (Becke) =========================================== Becke grid quality: GOOD Lebedev angular grid order: min: 11 max: 35 Nr. of radial points: min: 54 max: 83 Total nr. of points: 338313 Nr. of blocks: 2644 Block length: 128 Nr. of dummy points: 119 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 209.99997610588412 Relative Error: -1.138E-07 ======================== Density Fitting (zlmFit) ======================== ZlmFit Fit Quality: GOOD Max L-expansion: min: 7 max: 9 Nr. of radial interpolation points: min: 72 max: 138 ===== S C F *** ScaSCF *** ===== Initial density matrix is taken from previous geometry CYCLE 1 *********************************************************** ** : orbital data taken from :/tmp/amstmp_ams_kid0.531359858/GOStep31.rkf *********************************************************** SCF Error: norm([F,P])= 0.000000642039, max([F,P])= 0.000000119592 orbitals (Q,E): --------------- A :47...66 ( 2.00 -0.2882) ( 2.00 -0.2759) ( 2.00 -0.2721) ( 2.00 -0.2594) ( 2.00 -0.2534) ( 2.00 -0.2518) ( 2.00 -0.2255) ( 2.00 -0.2231) ( 2.00 -0.2214) ( 2.00 -0.2209) ( 0.00 -0.1518) ( 0.00 -0.1410) ( 0.00 -0.1256) ( 0.00 -0.1242) ( 0.00 -0.1162) ( 0.00 -0.0954) ( 0.00 -0.0919) ( 0.00 -0.0833) ( 0.00 -0.0774) ( 0.00 -0.0769) CYCLE 2 MIX coefficients: 0.8000 0.2000 SCF Error: norm([F,P])= 0.000001856344, max([F,P])= 0.000000338502 orbitals (Q,E): --------------- A :47...57 ( 2.00 -0.2882) ( 2.00 -0.2759) ( 2.00 -0.2721) ( 2.00 -0.2594) ( 2.00 -0.2534) ( 2.00 -0.2518) ( 2.00 -0.2255) ( 2.00 -0.2231) ( 2.00 -0.2214) ( 2.00 -0.2209) ( 0.00 -0.1518) SCF CONVERGED CYCLE 3 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Using FIT density in Focky SDIIS (wt 0.000): -0.0312 1.0312 A-DIIS (wt 1.000): 0.0000 1.0000 DIIS coefficients: 0.0000 1.0000 SCF Error: norm([F,P])= 0.000000552964, max([F,P])= 0.000000105876 Scaled ZORA Orbital Energies, per Irrep and Spin: ================================================= Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- A 47 2.000 -0.28819266370744E+00 -7.842 -6.62E-07 48 2.000 -0.27594804317617E+00 -7.509 -6.59E-07 49 2.000 -0.27205285114638E+00 -7.403 -3.34E-07 50 2.000 -0.25943455956955E+00 -7.060 -7.31E-07 51 2.000 -0.25336156336126E+00 -6.894 -2.36E-07 52 2.000 -0.25182925734278E+00 -6.853 1.70E-07 53 2.000 -0.22545912303732E+00 -6.135 -5.12E-07 54 2.000 -0.22310169987369E+00 -6.071 -7.19E-07 55 2.000 -0.22135932981316E+00 -6.023 -3.62E-07 56 2.000 -0.22093468377632E+00 -6.012 -1.08E-07 57 0.000 -0.15183414165447E+00 -4.132 58 0.000 -0.14097277210862E+00 -3.836 59 0.000 -0.12560727985896E+00 -3.418 60 0.000 -0.12422381347411E+00 -3.380 61 0.000 -0.11624709430377E+00 -3.163 62 0.000 -0.95406080233593E-01 -2.596 63 0.000 -0.91871037973238E-01 -2.500 64 0.000 -0.83283750470974E-01 -2.266 65 0.000 -0.77446827005364E-01 -2.107 66 0.000 -0.76865951517530E-01 -2.092 HOMO : 56 A -0.22093468377632E+00 LUMO : 57 A -0.15183414165447E+00 Scaled ZORA Orbital Energies of the Core Orbitals: ================================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- C 1S 1 -0.10085114429350E+02 -274.430 2 -0.10089909107543E+02 -274.560 9 -0.10091758039026E+02 -274.611 14 -0.10081747610144E+02 -274.338 15 -0.10076957357878E+02 -274.208 17 -0.99692921094711E+01 -271.278 18 -0.99875251668820E+01 -271.774 19 -0.99496369191184E+01 -270.743 O 1S 3 -0.18930456139770E+02 -515.124 8 -0.18931663840794E+02 -515.157 12 -0.18911031843622E+02 -514.595 13 -0.18907748407255E+02 -514.506 16 -0.18914384696256E+02 -514.687 Br 1S 4 -0.48891637693882E+03 -13304.092 7 -0.48887780140586E+03 -13303.042 10 -0.48891531636357E+03 -13304.063 21 -0.48887628528266E+03 -13303.001 2S 4 -0.63556351521850E+02 -1729.456 7 -0.63517623512726E+02 -1728.402 10 -0.63555319652384E+02 -1729.428 21 -0.63516231739117E+02 -1728.365 3S 4 -0.86757267400800E+01 -236.079 7 -0.86367001548348E+01 -235.017 10 -0.86747264518347E+01 -236.051 21 -0.86354988973039E+01 -234.984 2P 4 -0.56088177633279E+02 -1526.237 7 -0.56049471634043E+02 -1525.184 10 -0.56087140661097E+02 -1526.209 21 -0.56048060988139E+02 -1525.145 3P 4 -0.63314679748256E+01 -172.288 7 -0.62924321898800E+01 -171.226 10 -0.63304682530035E+01 -172.261 21 -0.62912349006483E+01 -171.193 3D 4 -0.24142884862921E+01 -65.696 7 -0.23752210325913E+01 -64.633 10 -0.24132915289031E+01 -65.669 21 -0.23740406820125E+01 -64.601 Ru 1S 5 -0.80593585240541E+03 -21930.630 6 -0.80592304724841E+03 -21930.282 2S 5 -0.11593275880577E+03 -3154.691 6 -0.11591951150650E+03 -3154.330 3S 5 -0.20474143941915E+02 -557.130 6 -0.20462145834463E+02 -556.803 4S 5 -0.29005698766084E+01 -78.929 6 -0.28905654391721E+01 -78.656 2P 5 -0.10382595128067E+03 -2825.248 6 -0.10381270843632E+03 -2824.888 3P 5 -0.16526144243154E+02 -449.699 6 -0.16514142744304E+02 -449.373 4P 5 -0.18040844981923E+01 -49.092 6 -0.17943628597413E+01 -48.827 3D 5 -0.10141882942544E+02 -275.975 6 -0.10129727120088E+02 -275.644 Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000000007373 Orthogonalized Fragments: 0.00008445625052 SCF: 0.00015106107275 ========================== Electron Density at Nuclei ========================== The electron density is calculated at points on a small sphere around the center of a nucleus. The printed electron density is the average electron density on these points. The radius of the sphere is the printed approximate finite nuclear radius. Note: ZORA-4 density is used, which includes small component density Atom Nuclear Radius (Angstrom) Electron Density (a.u.) ---- ------------------------- ----------------------- 1) C 0.0000320678 127.26773 2) C 0.0000320678 127.39941 3) O 0.0000345546 316.17019 4) Br 0.0000536685 43451.35903 5) Ru 0.0000577858 107103.10811 6) Ru 0.0000577858 107102.98948 7) Br 0.0000536685 43451.32337 8) O 0.0000345546 316.15353 9) C 0.0000320678 127.39542 10) Br 0.0000536685 43451.30806 11) H 0.0000181514 0.51506 12) O 0.0000345546 316.11861 13) O 0.0000345546 316.10109 14) C 0.0000320678 127.26723 15) C 0.0000320678 127.26644 16) O 0.0000345546 316.12061 17) C 0.0000320678 126.53865 18) C 0.0000320678 126.57804 19) C 0.0000320678 126.30811 20) H 0.0000181514 0.51334 21) Br 0.0000536685 43451.27406 22) H 0.0000181514 0.51143 23) H 0.0000181514 0.51413 24) H 0.0000181514 0.50792 25) H 0.0000181514 0.50598 ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 C 0.2852 1.4627 2.1579 0.0941 0.0000 2 C 0.3482 1.5112 2.0553 0.0853 0.0000 3 O -0.3023 1.8764 4.3656 0.0603 0.0000 4 Br -0.2212 2.0260 5.1434 0.0518 0.0000 5 Ru 0.5219 0.5428 0.0821 6.8532 0.0000 6 Ru 0.4814 0.5082 0.1752 6.8352 0.0000 7 Br -0.3399 2.0245 5.2840 0.0314 0.0000 8 O -0.3148 1.8764 4.3785 0.0598 0.0000 9 C 0.3328 1.5168 2.0640 0.0863 0.0000 10 Br -0.2332 2.0251 5.1581 0.0500 0.0000 11 H -0.0938 1.0126 0.0812 0.0000 0.0000 12 O -0.3427 1.8797 4.4026 0.0603 0.0000 13 O -0.3554 1.8775 4.4181 0.0597 0.0000 14 C 0.3145 1.4533 2.1365 0.0957 0.0000 15 C 0.2787 1.4747 2.1513 0.0953 0.0000 16 O -0.3354 1.8767 4.3985 0.0602 0.0000 17 C 0.3040 1.1207 2.5287 0.0467 0.0000 18 C 0.3025 1.1920 2.4376 0.0680 0.0000 19 C 0.4053 0.9595 2.5897 0.0456 0.0000 20 H -0.1174 1.0455 0.0719 0.0000 0.0000 21 Br -0.3675 2.0268 5.3066 0.0342 0.0000 22 H -0.1625 1.0875 0.0750 0.0000 0.0000 23 H -0.1635 1.0871 0.0764 0.0000 0.0000 24 H -0.0914 1.0105 0.0809 0.0000 0.0000 25 H -0.1336 1.0558 0.0778 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 C 0.0006 0.6728 0.8195 -0.0302 -0.0442 -0.0618 -0.0215 0.6184 0.5986 0.5610 0.2288 0.1536 0.1250 0.0451 0.0224 0.0287 0.0040 0.0081 -0.0141 2 C 0.0006 0.6995 0.8420 -0.0308 -0.0532 -0.0791 -0.0274 0.5465 0.5562 0.6066 0.1313 0.1259 0.2484 -0.0055 0.0046 0.0256 -0.0104 0.0278 0.0432 9 C 0.0006 0.7080 0.8387 -0.0306 -0.0548 -0.0730 -0.0290 0.5417 0.5566 0.6180 0.1214 0.1230 0.2602 -0.0118 0.0026 0.0305 -0.0115 0.0310 0.0455 14 C 0.0006 0.6630 0.8200 -0.0303 -0.0497 -0.0668 -0.0465 0.5756 0.5922 0.6253 0.1292 0.1406 0.2366 -0.0127 0.0067 0.0304 -0.0033 0.0272 0.0476 15 C 0.0006 0.6877 0.8161 -0.0298 -0.0500 -0.0560 -0.0449 0.6242 0.5983 0.5741 0.2295 0.1518 0.1242 0.0457 0.0230 0.0298 0.0038 0.0083 -0.0154 17 C 0.0006 0.3313 0.8217 -0.0329 -0.2198 -0.2537 0.0640 0.8751 0.8464 0.6701 0.1922 0.2068 0.1475 0.0070 0.0155 0.0049 0.0184 0.0072 -0.0064 18 C 0.0006 0.4059 0.8174 -0.0320 -0.1610 -0.3315 0.0534 0.8513 0.8547 0.6418 0.1896 0.1993 0.1400 0.0111 0.0179 0.0061 0.0283 0.0168 -0.0122 19 C 0.0006 0.1493 0.8452 -0.0357 -0.1702 -0.1698 -0.1440 0.8401 0.8119 0.8625 0.1859 0.1827 0.1907 0.0079 0.0102 0.0050 0.0074 0.0123 0.0027 3 O 0.0005 0.8954 0.9976 -0.0170 0.3283 0.3379 0.2073 0.8670 0.8665 0.9293 0.2678 0.2677 0.2939 -0.0022 0.0029 0.0179 -0.0051 0.0186 0.0281 8 O 0.0005 0.8970 0.9960 -0.0170 0.3425 0.3477 0.1990 0.8622 0.8644 0.9322 0.2661 0.2683 0.2961 -0.0061 0.0010 0.0207 -0.0061 0.0208 0.0296 12 O 0.0005 0.9035 0.9927 -0.0169 0.3511 0.3433 0.2225 0.8651 0.8724 0.9168 0.2697 0.2733 0.2883 -0.0053 0.0032 0.0182 -0.0010 0.0175 0.0278 13 O 0.0005 0.9022 0.9918 -0.0169 0.2351 0.3380 0.3649 0.9119 0.8766 0.8590 0.2868 0.2763 0.2695 0.0266 0.0157 0.0172 0.0027 0.0043 -0.0069 16 O 0.0005 0.8992 0.9940 -0.0169 0.2335 0.3276 0.3512 0.9139 0.8802 0.8608 0.2874 0.2758 0.2679 0.0265 0.0156 0.0169 0.0030 0.0046 -0.0064 4 Br -0.0038 0.0017 0.0161 0.0023 0.0023 0.0026 0.0210 0.0204 0.0237 -0.0002 0.0001 0.0000 -0.0001 0.0001 0.0005 0.4851 1.1377 0.3891 0.1856 0.1432 0.2453 0.9081 0.8795 1.0011 0.5513 0.5338 0.6232 0.0133 0.0129 0.0088 0.0161 0.0102 -0.0098 7 Br -0.0038 0.0017 0.0161 0.0025 0.0021 0.0026 0.0223 0.0191 0.0234 0.0002 0.0001 0.0000 -0.0005 0.0001 0.0003 0.4814 1.1415 0.3876 0.2655 0.1858 0.2921 0.9418 0.8267 0.9824 0.5918 0.5043 0.6215 -0.0023 0.0076 0.0028 0.0232 0.0082 -0.0083 10 Br -0.0038 0.0017 0.0161 0.0024 0.0022 0.0027 0.0212 0.0200 0.0239 -0.0002 0.0001 0.0000 -0.0002 0.0001 0.0005 0.4859 1.1366 0.3886 0.1883 0.1447 0.2492 0.9161 0.8663 1.0109 0.5563 0.5243 0.6298 0.0127 0.0133 0.0080 0.0187 0.0101 -0.0132 21 Br -0.0038 0.0017 0.0161 0.0025 0.0022 0.0025 0.0224 0.0198 0.0228 0.0002 0.0001 0.0000 -0.0003 0.0001 0.0002 0.4864 1.1387 0.3876 0.2731 0.2080 0.2712 0.9469 0.8552 0.9597 0.5945 0.5230 0.6027 -0.0036 0.0072 0.0041 0.0195 0.0080 -0.0012 5 Ru -0.0003 0.0002 -0.0022 0.0387 0.0000 0.0000 0.0000 0.0004 0.0003 0.0005 0.0046 0.0038 0.0062 0.0208 0.0335 0.0381 0.0226 0.0396 0.0163 0.2727 0.2628 -0.0292 0.3405 0.5443 0.6167 0.3667 0.6399 0.2689 0.4539 0.6947 0.7729 0.4652 0.7777 0.4104 0.0162 0.0458 0.1123 0.0518 0.1181 -0.0139 0.0303 0.1474 -0.1114 6 Ru -0.0003 0.0002 -0.0021 0.0384 0.0000 0.0000 0.0000 0.0004 0.0003 0.0004 0.0044 0.0037 0.0044 0.0199 0.0340 0.0396 0.0249 0.0340 0.0201 0.2381 0.2463 -0.0124 0.3252 0.5511 0.6385 0.4025 0.5523 0.3273 0.4433 0.7061 0.7840 0.4952 0.7007 0.4380 0.0057 0.0399 0.1055 0.0615 0.0700 0.0160 0.0017 0.1366 0.0235 11 H 0.2205 0.4172 0.3749 0.0295 0.0290 0.0226 20 H 0.2991 0.3728 0.3736 0.0301 0.0196 0.0222 22 H 0.3389 0.3787 0.3699 0.0328 0.0219 0.0204 23 H 0.2615 0.4659 0.3597 0.0327 0.0213 0.0225 24 H 0.1650 0.4827 0.3628 0.0200 0.0224 0.0385 25 H 0.2176 0.4852 0.3530 0.0236 0.0255 0.0287 Gross Charges per Atom (Z minus electrons) ========================================== 0.2852 0.3482 -0.3023 -0.2212 0.5219 0.4814 -0.3399 -0.3148 0.3328 -0.2332 -0.0938 -0.3427 -0.3554 0.3145 0.2787 -0.3354 0.3040 0.3025 0.4053 -0.1174 -0.3675 -0.1625 -0.1635 -0.0914 -0.1336 Net Total: -0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 3.2869 2 : 0.0145 3.2730 3 : -0.0036 0.4625 5.8091 4 : -0.0292 -0.0042 -0.0024 7.1674 5 : 0.0485 0.0244 0.0334 0.1048 6.9068 6 : -0.0066 -0.0027 -0.0002 0.1381 -0.0068 6.8850 7 : -0.0280 -0.0185 -0.0014 -0.0299 0.1809 0.0011 7.2642 8 : -0.0037 0.0038 -0.0001 -0.0025 0.0340 -0.0003 -0.0016 5.8281 9 : 0.0089 -0.0851 0.0040 -0.0051 0.0017 -0.0085 -0.0183 0.4545 3.3146 10 : -0.0281 -0.0164 -0.0001 -0.0230 0.1425 0.1061 -0.0086 -0.0002 -0.0186 7.1660 11 : -0.0018 -0.0045 0.0002 -0.0194 -0.0115 -0.0061 0.0005 0.0028 0.0287 -0.0147 0.9682 12 : 0.0000 0.0021 -0.0013 -0.0002 0.0006 0.0316 -0.0000 0.0000 0.0000 -0.0014 0.0000 5.8559 13 : 0.0000 -0.0000 0.0000 0.0008 0.0001 0.0295 -0.0000 0.0000 0.0000 0.0009 -0.0005 0.0010 5.8790 14 : -0.0008 0.0048 0.0017 -0.0249 -0.0168 0.0414 -0.0002 -0.0000 -0.0005 -0.0181 -0.0028 0.4596 -0.0035 3.2817 15 : -0.0003 -0.0002 0.0000 -0.0297 -0.0061 0.0334 -0.0000 -0.0000 -0.0005 -0.0323 0.0019 -0.0040 0.4465 0.0195 3.3527 16 : 0.4565 -0.0033 0.0007 0.0009 0.0287 0.0002 -0.0000 0.0008 -0.0034 0.0009 0.0001 0.0000 -0.0000 -0.0000 0.0000 5.8535 17 : 0.0009 0.0008 -0.0000 -0.0100 0.0060 0.0804 -0.0002 -0.0009 -0.0028 -0.0009 0.4105 0.0007 -0.0014 -0.0203 -0.0083 -0.0001 2.5135 18 : 0.0001 0.0002 -0.0000 -0.0014 0.0020 0.0714 -0.0000 0.0002 -0.0014 -0.0017 -0.0774 0.0005 -0.0018 -0.0141 -0.0097 -0.0000 0.4802 2.6717 19 : 0.0000 0.0000 -0.0000 0.0007 -0.0000 -0.0117 0.0000 0.0000 -0.0001 -0.0010 0.0055 -0.0000 0.0005 0.0006 0.0088 -0.0000 -0.0541 0.3560 2.2075 20 : 0.0002 0.0002 -0.0000 0.0006 0.0014 -0.0043 -0.0000 -0.0000 -0.0005 0.0046 -0.0652 -0.0001 -0.0002 -0.0009 -0.0022 -0.0000 -0.0785 0.4262 -0.0549 0.9209 21 : -0.0000 -0.0000 -0.0000 -0.0086 0.0014 0.1692 -0.0000 -0.0000 -0.0001 -0.0279 0.0006 -0.0024 0.0001 -0.0200 -0.0288 -0.0000 -0.0068 -0.0149 -0.0207 -0.0075 7.3222 22 : 0.0001 0.0003 -0.0000 -0.0018 0.0021 -0.0046 -0.0000 -0.0001 -0.0001 0.0046 -0.1151 -0.0001 0.0014 -0.0011 -0.0093 -0.0000 0.4254 -0.0622 -0.0360 0.0163 -0.0014 0.9631 23 : 0.0000 0.0000 -0.0000 -0.0002 -0.0002 -0.0061 0.0000 0.0000 -0.0001 -0.0009 -0.0036 -0.0000 0.0002 0.0003 0.0047 -0.0000 -0.0360 -0.0423 0.3982 0.0170 0.0009 -0.0130 0.9410 24 : 0.0000 0.0000 -0.0000 0.0006 0.0002 -0.0109 0.0000 0.0000 -0.0000 0.0018 -0.0036 -0.0001 0.0026 0.0005 -0.0161 -0.0000 0.0002 -0.0333 0.3956 -0.0291 0.0138 -0.0002 -0.0565 0.8562 25 : -0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0003 0.0010 0.0000 -0.0000 -0.0006 0.0012 -0.0000 -0.0025 -0.0507 0.3998 -0.0264 -0.0014 -0.0057 -0.0400 -0.0302 0.8893 ================================================= H I R S H F E L D C H A R G E A N A L Y S I S ================================================= For each fragment: the (numerical) integral of rho(scf) * rho(fragment)/rho(sum-of-fragments) (nuclear charges are included, electrons are counted negative) The fragments and their ordering are defined in the early G E O M E T R Y output section. If you use single-atom fragments, this usually implies that all atoms of the same chemical type are grouped together. This may not be the order in which you listed them in the input file! 1 C 0.0910 2 C 0.1152 3 C 0.1140 4 C 0.0910 5 C 0.0898 6 C -0.0920 7 C -0.0014 8 C -0.1005 9 O -0.0531 10 O -0.0585 11 O -0.0826 12 O -0.0919 13 O -0.0835 14 Br -0.0925 15 Br -0.2413 16 Br -0.1068 17 Br -0.2112 18 Ru 0.2138 19 Ru 0.2573 20 H 0.0246 21 H 0.0427 22 H 0.0441 23 H 0.0417 24 H 0.0346 25 H 0.0552 Sum of these charges (accuracy NumInt/Tails) = 0.00001186 ============================= V O R O N O I C H A R G E S ============================= For each atom: the (numerical) integral of the total electronic charge density in its Voronoi cell, i.e. the region of space that is closer to that atom than to any other atom. (cf. Wigner-Seitz cells in crystals) Within the Voronoi cell the subintegrals over the atomic sphere and the remaining part are evaluated separately to give the numbers of electrons (negative charge) in these regions. The net total charge in the cell (including the nuclear charge) is also given. Values are provided for a) the Initial (sum-of-fragments) density b) the Orthogonalized-Fragments density c) the SCF density d) the Voronoi Deformation Density (VDD): the difference SCF-Initial for the complete atomic cell Atom Initial OrthFrag SCF Sphere RestCell NetTotal Sphere RestCell NetTotal Sphere RestCell NetTotal VDD ----- ------------------------ ------------------------ ------------------------ ----- 1 C -2.163 -4.063 -0.225 -2.231 -3.841 -0.072 -2.178 -3.971 -0.149 0.076 2 C -2.162 -4.056 -0.218 -2.231 -3.863 -0.095 -2.177 -3.927 -0.104 0.114 3 O -3.223 -4.900 -0.123 -3.470 -4.705 -0.174 -3.250 -4.913 -0.163 -0.039 4 Br -28.986 -6.010 0.003 -29.079 -5.954 -0.033 -28.984 -6.151 -0.136 -0.139 5 Ru -34.317 -8.569 1.115 -34.567 -8.515 0.918 -34.247 -8.385 1.368 0.253 6 Ru -34.315 -8.661 1.024 -34.541 -8.638 0.822 -34.251 -8.450 1.299 0.275 7 Br -28.982 -6.035 -0.017 -29.037 -6.001 -0.038 -28.983 -6.304 -0.287 -0.270 8 O -3.223 -4.897 -0.121 -3.469 -4.701 -0.171 -3.250 -4.921 -0.171 -0.051 9 C -2.162 -4.022 -0.184 -2.233 -3.841 -0.074 -2.177 -3.910 -0.087 0.097 10 Br -28.986 -6.007 0.007 -29.079 -5.960 -0.038 -28.984 -6.163 -0.147 -0.154 11 H -0.093 -1.580 -0.672 -0.126 -1.368 -0.493 -0.134 -1.481 -0.615 0.057 12 O -3.222 -4.923 -0.145 -3.465 -4.718 -0.183 -3.249 -4.968 -0.217 -0.072 13 O -3.222 -4.905 -0.127 -3.463 -4.705 -0.168 -3.249 -4.963 -0.212 -0.085 14 C -2.163 -4.079 -0.242 -2.233 -3.846 -0.079 -2.178 -3.978 -0.156 0.086 15 C -2.162 -4.041 -0.203 -2.233 -3.813 -0.046 -2.178 -3.963 -0.141 0.062 16 O -3.222 -4.911 -0.133 -3.464 -4.717 -0.182 -3.249 -4.954 -0.203 -0.070 17 C -2.163 -2.853 0.984 -2.306 -3.013 0.682 -2.188 -2.912 0.899 -0.085 18 C -2.163 -3.301 0.536 -2.313 -3.319 0.369 -2.185 -3.290 0.525 -0.011 19 C -2.164 -2.369 1.468 -2.313 -2.655 1.032 -2.190 -2.441 1.369 -0.099 20 H -0.092 -1.539 -0.631 -0.121 -1.346 -0.467 -0.133 -1.426 -0.559 0.072 21 Br -28.983 -5.925 0.092 -29.043 -5.896 0.061 -28.984 -6.179 -0.163 -0.255 22 H -0.093 -1.487 -0.580 -0.120 -1.306 -0.427 -0.133 -1.382 -0.515 0.064 23 H -0.092 -1.426 -0.519 -0.120 -1.243 -0.364 -0.134 -1.330 -0.464 0.055 24 H -0.092 -1.492 -0.585 -0.121 -1.299 -0.420 -0.132 -1.402 -0.533 0.052 25 H -0.092 -1.412 -0.504 -0.118 -1.243 -0.360 -0.131 -1.306 -0.437 0.066 --------------------------------------------------------------------------------------------------- Total NetCharge: 0.000 0.000 0.000 -0.000 (accuracy NumInt/Tails) Remark: the 'NetTotal' Voronoi charges often do not match the Mulliken and/or Hirshfeld charges very well. This is caused by the fact that chemically different atoms are not treated in accordance with their relative sizes. (Voronoi cells are defined by boundary planes halfway between the atoms.) However, the CHANGES in charge, comparing 'Initial' to 'SCF' for instance, do give a fair indication of the flow of charge caused by the relaxation from sum-of-fragments to self-consistency. Warning: the absolute accuracy of the VDD charges obtained using the Fuzzy Cells (Becke) integration scheme is much poorer than the one obtained with an 'equivalent' Voronoi integration grid. ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= This charge analysis uses the atomic multipoles (obtained from the fitted density) up to some level X, and reconstructs these multipoles exactly (up to level X) by distributing charges over all atoms. This is achieved by using Lagrange multipliers and a weight function to keep the multipoles local. Dummy atoms can be included (by setting INCDUM in MDC-block to 1) to obtain a fractional charge. This is generally useful and necessary only for small symmetrical molecules, when there are not enough degrees of freedom to reconstruct the multipoles. Since the atomic multipoles are reconstructed up to level X, the molecular multipoles are represented also up to level X. The recommended level is to reconstruct up to quadrupole : -> MDC-q charges. See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. ------------------------------------------------------------- Atomic electronic multipole moments from SCF equations (a.u.) ------------------------------------------------------------- atom charge dip-x dip-y dip-z quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz -------------------------------------------------------------------------------------------------------------------- 1 C -0.190317 -0.717786 -0.349622 0.094125 0.197674 0.209394 0.048693 -0.396240 -0.135261 0.198565 2 C -0.158379 0.147986 -0.198517 0.797556 0.066629 0.111078 0.178250 -0.256653 -0.045629 0.190024 3 O -0.123920 -0.073676 0.048342 -0.185391 -0.173788 -0.002812 0.186072 -0.247261 -0.124422 0.421050 4 Br -0.082404 -0.119983 0.120593 0.008645 -0.024236 0.237229 -0.067580 0.413252 0.098920 -0.389016 5 Ru 1.254711 -0.415486 -0.244716 0.039807 -0.075201 0.361275 0.307194 -1.165382 -0.428666 1.240583 6 Ru 1.206293 0.500201 0.150099 0.167242 -0.008807 0.314133 0.263862 -0.841069 -0.552346 0.849876 7 Br -0.225762 -0.121453 0.147432 0.057314 -0.345518 -0.721953 -0.189188 0.824912 0.357022 -0.479395 8 O -0.134712 0.016455 -0.030713 0.210477 -0.269566 0.038492 0.062947 -0.278469 -0.080916 0.548035 9 C -0.161859 -0.216278 0.131485 -0.795771 -0.105986 0.150934 -0.031360 -0.165194 -0.140188 0.271180 10 Br -0.113582 0.117726 -0.042934 -0.069459 0.006374 0.142514 -0.017955 0.606159 0.099405 -0.612533 11 H -0.109611 0.001424 0.035424 -0.096975 0.056240 0.125038 0.024775 0.146917 0.094094 -0.203157 12 O -0.163886 -0.027779 0.068704 -0.199049 -0.255930 0.023511 0.097286 -0.210302 -0.210281 0.466232 13 O -0.173870 -0.206262 -0.103287 0.014485 0.409058 0.240955 0.004759 -0.161443 -0.053258 -0.247615 14 C -0.224246 0.256128 -0.252776 0.764202 -0.114623 0.143115 0.004469 -0.178131 -0.259651 0.292755 15 C -0.198074 0.725122 0.352414 -0.041667 0.159153 0.159272 0.063962 -0.270164 -0.205677 0.111010 16 O -0.159287 0.193434 0.102280 -0.022887 0.380822 0.260878 -0.036235 -0.175922 -0.056711 -0.204900 17 C 0.029362 -0.031463 0.049637 -0.246522 0.358388 0.113666 -0.255106 0.341852 0.363451 -0.700240 18 C 0.056988 -0.071078 0.097872 -0.152681 0.317093 0.013830 -0.183140 0.489599 0.182429 -0.806693 19 C 0.214412 0.023569 0.073450 -0.042841 0.106537 0.009828 0.009555 0.038763 0.032650 -0.145299 20 H -0.092570 -0.000807 0.031215 -0.089131 0.245832 -0.035705 -0.038209 -0.016369 0.026233 -0.229464 21 Br -0.169401 0.154935 -0.077171 -0.240368 -0.598098 -0.554607 -0.302532 0.527322 0.180169 0.070776 22 H -0.073546 -0.000676 0.034423 -0.043236 0.202572 0.013883 -0.099659 -0.110606 0.067096 -0.091965 23 H -0.062667 0.007144 0.002775 0.000151 0.164939 -0.038294 -0.041611 -0.065767 0.012971 -0.099172 24 H -0.092688 0.031302 0.025672 -0.088066 -0.030193 0.003354 0.051175 0.054517 0.102256 -0.024324 25 H -0.050982 -0.002157 0.010184 -0.001949 -0.043812 -0.042246 0.055480 0.012418 -0.088729 0.031394 --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- The MDC-m charges are just the Monopole terms in the multipole expansion, while for the MDC-d charges also the Dipoles are reconstructed. The usually preferred charges are the MDC-q charges. These reconstruct the Monopoles, Dipoles and Quadrupoles (both atomic AND molecular). Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.190317 -0.129562 -0.131423 2 C -0.158379 -0.235499 0.573750 3 O -0.123920 0.065173 -0.439567 4 Br -0.082404 -0.127360 -0.266284 5 Ru 1.254711 0.852510 0.969932 6 Ru 1.206293 0.786211 0.770762 7 Br -0.225762 -0.264924 -0.393902 8 O -0.134712 0.050613 -0.022875 9 C -0.161859 -0.226429 -0.061100 10 Br -0.113582 -0.138650 -0.331868 11 H -0.109611 -0.044191 -0.113744 12 O -0.163886 0.022410 0.027633 13 O -0.173870 -0.015595 -0.044672 14 C -0.224246 -0.260495 -0.228370 15 C -0.198074 -0.150114 -0.079297 16 O -0.159287 0.008090 -0.098650 17 C 0.029362 -0.041968 0.221246 18 C 0.056988 0.049713 0.031278 19 C 0.214412 0.207127 -0.063016 20 H -0.092570 -0.072681 -0.019331 21 Br -0.169401 -0.229607 -0.273096 22 H -0.073546 0.001804 -0.132757 23 H -0.062667 -0.027988 0.026620 24 H -0.092688 -0.121292 -0.008213 25 H -0.050982 0.042704 0.086943 ------------------------------------------------ Average absolute deviations in atomic multipoles ------------------------------------------------ Stated here are the average differences between the atomic multipoles and the reconstructed atomic multipoles (from the distributed charges). If these values are not zero, this means there are not enough degrees of freedom, to be able to reconstruct the atomic multipoles. (This usually happens only for small and/or highly symmetric molecules). If this is the case, one could add dummy atoms as extra point charges (and setting INCDUM in MDC-block to 1). Level: MDC-d MDC-q --------------------------------------------------------- Charge (a.u.) 0.0000 0.0000 Dipole (Debye) 0.0000 0.0000 Quad. (a.u.) 0.1774 0.0000 --------------------------------------- Represented molecular multipole moments --------------------------------------- Given here are the Molecular multipole moments from the atomic charges, and from the Fit Density. Note that the atomic charges represent the latter, NOT the ones from the Exact density. Q (a.u.) Dipole moment (Debye) Quadrupole moment (a.u.) x y z xx xy xz yy yz zz ------------------------------------------------------------------------------------------------------------------------ MDC-m -0.0000 -0.8189 1.7486 -2.1340 12.5895 -16.8747 -8.7412 -2.4539 7.0313 -10.1356 MDC-d -0.0000 -0.3855 2.2118 -2.5457 15.1069 2.7104 -0.6723 -9.3092 -4.4458 -5.7977 MDC-q 0.0000 -0.3855 2.2118 -2.5457 14.3784 3.0025 2.0633 -8.5526 -3.7009 -5.8258 Fit.Dens. -0.0000 -0.3855 2.2118 -2.5457 14.3784 3.6409 2.1113 -8.5526 -4.0834 -5.8258 ============= Dipole Moment *** (Debye) *** ============= Vector : -0.38378223 2.21652733 -2.54410400 Magnitude: 3.39598990 This molecular dipole moment is calculated with analytic integration ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 14.37688999 4.26758534 2.15887774 -8.56563126 -4.44969333 -5.81125873 This molecular quadrupole moment is calculated with analytic integration 1 =========================== B O N D I N G E N E R G Y *** (decomposition) *** =========================== *** IMPORTANT NOTE *** The bond energy is computed as an energy difference between molecule and fragments. In particular when the fragments are single atoms, they are usually computed as SPHERICALLY SYMMETRIC and SPIN-RESTRICTED. Obviously, this usually does NOT represent the true atomic groundstate. To obtain the 'real' bond energy, (atomic) correction terms must be applied for the true (multiplet) fragment ground state. See ref: E.J.Baerends, V.Branchadell, M.Sodupe, Chem.Phys.Lett.265 (1997) 481 General theoretical background on the bond energy decomposition scheme used here (Morokuma-Ziegler) can be found in the review paper: F.M. Bickelhaupt and E.J. Baerends, "Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry" In: Rev. Comput. Chem.; Lipkowitz, K. B. and Boyd, D. B., Eds.; Wiley-VCH: New York, 2000, Vol. 15, 1-86. Symbols used in the Bickelhaupt-Baerends (BB) paper are given below to make the direct connection to that paper, where detailed explanations can be found on the meaning of the various terms. hartree eV kcal/mol kJ/mol -------------------- ----------- ---------- ----------- Pauli Repulsion Kinetic (Delta T^0): 67.248945607380591 1829.9369 42199.35 176562.08 Delta V^Pauli Coulomb: -40.327213094691629 -1097.3593 -25305.71 -105879.08 Delta V^Pauli LDA-XC: -7.433735081119197 -202.2822 -4664.74 -19517.27 Delta V^Pauli GGA-Exchange: 0.538259495620835 14.6468 337.76 1413.20 Delta V^Pauli GGA-Correlation: -0.533148995169594 -14.5077 -334.56 -1399.78 -------------------- ----------- ---------- ----------- Total Pauli Repulsion: 19.493107932021008 530.4345 12232.11 51179.15 (Total Pauli Repulsion = Delta E^Pauli in BB paper) Steric Interaction Pauli Repulsion (Delta E^Pauli): 19.493107932021008 530.4345 12232.11 51179.15 Electrostatic Interaction: -4.784404373978228 -130.1903 -3002.26 -12561.45 (Electrostatic Interaction = Delta V_elstat in the BB paper) -------------------- ----------- ---------- ----------- Total Steric Interaction: 14.708703558042780 400.2442 9229.85 38617.70 (Total Steric Interaction = Delta E^0 in the BB paper) Orbital Interactions A: -19.995312815729360 -544.1001 -12547.25 -52497.69 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -19.995312815729381 -544.1001 -12547.25 -52497.69 Alternative Decomposition Orb.Int. Kinetic: -63.454633899470551 -1726.6884 -39818.39 -166600.12 Coulomb: 40.273546518198252 1095.8990 25272.03 105738.18 XC: 3.185774565542932 86.6893 1999.10 8364.25 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -19.995312815729363 -544.1001 -12547.25 -52497.69 Residu (E=Steric+OrbInt+Res): -0.000007108977767 -0.0002 -0.00 -0.02 Dispersion Energy: -0.118858631080016 -3.2343 -74.58 -312.06 Total Bonding Energy: -5.405474997744385 -147.0905 -3391.99 -14192.07 Summary of Bonding Energy (energy terms are taken from the energy decomposition above) ====================================================================================== Electrostatic Energy: -4.784404373978228 -130.1903 -3002.26 -12561.45 Kinetic Energy: 3.794311707910040 103.2485 2380.97 9961.96 Coulomb (Steric+OrbInt) Energy: -0.053673685471146 -1.4605 -33.68 -140.92 XC Energy: -4.242850015125024 -115.4538 -2662.43 -11139.60 Dispersion Energy: -0.118858631080016 -3.2343 -74.58 -312.06 -------------------- ----------- ---------- ----------- Total Bonding Energy: -5.405474997744374 -147.0905 -3391.99 -14192.07 Correction terms (incorporated in energies above; only for test purposes): 1. Indication of fit-quality: 1st-order fit-correction used in the energy (hartree): -0.0000776481 2. Electrostatic (Fit correction): 0.0000000000 Scaled ZORA energy correction, not included in bonding energy (hartree): -0.0000986417 NOTE: This scaled ZORA energy correction should only be used to compare two calculations in which the only difference in the calculation is the electron configuration. Then the difference in energy of this term should be added to the difference in energy of the two electron configurations. This term should not be used otherwise. In practice it is useful only for core excitation energy calculations. ========================================= F R A G M E N T E N E R G Y T E R M S *** (summed over all fragments) *** ========================================= The energy terms below are (parts of) the Total Energy of the fragments from which the molecule is built. Exchange and Correlation Exchange LDA: -665.312679278878250 -18104.0791 -417490.05 -1746778.19 Exchange GGA: -43.687148965021315 -1188.7878 -27414.10 -114700.59 Correlation LDA: 0.000000000000000 0.0000 0.00 0.00 Correlation GGA: -14.014506976646333 -381.3541 -8794.24 -36795.08 -------------------- ----------- ---------- ----------- Total XC: -723.014335220545831 -19674.2211 -453698.39 -1898273.87 1 ======================================================= S F O P O P U L A T I O N S , M O A N A L Y S I S ======================================================= A Mulliken population analysis is performed on (input-)selected MOs. All populations refer to SFOs. BAS populations may have been printed directly after the SCF part. === A === SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 47 48 49 50 51 52 53 54 55 56 57 58 59 60 occup: 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ------ 112: 0.03 0.50 0.37 0.34 0.00 -0.00 -0.08 0.00 0.14 0.03 2.74 0.81 0.12 -0.04 118: 0.00 1.40 0.19 0.65 -0.00 0.06 0.28 0.01 0.04 0.02 0.84 0.01 0.64 0.09 129: -0.01 0.02 0.01 0.02 0.26 0.35 0.01 0.12 0.00 0.00 0.08 0.21 1.80 0.93 132: 0.04 0.04 0.04 0.00 0.10 -0.00 0.03 0.00 0.00 -0.00 3.09 0.32 4.27 2.32 135: 0.02 -0.00 0.03 0.12 0.17 0.10 0.00 0.05 0.01 0.01 0.00 0.03 15.64 0.00 146: 0.03 0.00 0.01 0.00 0.26 0.38 0.00 0.06 -0.00 0.00 0.09 0.17 1.76 1.13 149: 0.26 0.04 0.02 -0.00 0.07 -0.00 0.05 0.00 -0.00 0.01 3.33 0.23 5.33 3.57 152: 0.00 0.11 0.03 0.10 0.08 0.00 -0.00 0.13 0.00 0.00 0.01 0.07 14.65 0.00 163: 0.35 -0.00 0.02 0.00 0.02 0.68 0.01 -0.01 -0.01 0.00 0.22 2.09 0.74 6.46 166: 0.15 0.01 0.01 0.02 0.33 0.01 -0.00 0.03 0.01 0.04 0.45 0.13 1.07 3.82 169: 1.56 0.02 -0.03 0.02 0.00 0.09 -0.00 0.04 0.04 0.31 0.00 0.05 0.71 0.03 180: 0.10 1.07 -0.01 0.63 -0.00 0.01 -0.01 -0.00 0.10 0.03 1.16 1.40 0.75 3.93 186: 0.03 -0.01 1.62 0.79 0.02 -0.01 0.31 0.00 0.14 0.02 0.68 0.20 0.02 0.22 189: 0.19 0.00 0.07 0.06 0.65 0.03 0.12 0.04 0.07 0.01 0.02 0.23 0.70 4.51 206: 2.22 0.00 0.00 -0.00 0.14 4.04 0.02 0.09 0.00 0.05 0.16 0.35 0.30 0.54 217: 1.20 0.04 0.09 0.07 0.05 0.05 0.00 0.01 0.01 0.00 -0.01 0.06 0.06 0.46 223: 4.70 0.11 0.62 0.23 0.36 2.76 0.01 0.27 0.06 0.48 0.00 0.41 0.21 4.94 240: 1.27 0.02 0.47 0.00 0.08 0.03 0.05 -0.00 0.13 0.01 0.01 0.00 0.01 0.07 251: 0.13 0.07 0.06 0.00 0.12 0.00 0.03 0.02 0.01 0.00 1.47 0.16 1.79 1.01 254: 0.09 0.06 0.05 0.19 0.20 0.09 0.00 0.14 0.01 0.02 0.00 0.01 7.06 0.00 255: -0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -1.05 -0.00 268: 0.57 0.07 0.02 -0.00 0.13 0.02 0.05 0.02 -0.00 0.01 1.59 0.11 2.39 1.56 271: 0.02 0.25 0.04 0.14 0.17 0.02 0.00 0.19 0.01 0.01 0.00 0.02 6.23 0.00 285: 0.45 0.01 0.03 0.03 0.70 0.00 0.02 0.04 0.02 0.04 0.25 0.06 0.50 1.94 288: 5.33 0.02 0.03 0.07 0.00 0.41 -0.00 0.05 0.06 0.41 0.00 0.03 0.26 -0.01 305: 0.12 0.00 4.11 1.32 0.04 -0.00 0.48 0.00 0.28 0.06 0.34 0.09 0.00 0.03 308: 0.66 0.03 0.28 0.14 1.16 0.10 0.16 0.04 0.10 0.03 0.01 0.10 0.35 2.03 322: 0.01 2.98 0.70 1.00 0.00 0.10 0.47 0.02 0.13 0.04 0.48 0.00 0.20 0.05 325: 1.01 0.35 0.03 0.05 0.15 0.51 0.04 0.01 0.04 0.01 0.01 0.01 0.02 0.00 336: 0.54 9.15 14.74 0.28 0.69 3.08 0.17 0.04 0.81 0.73 5.77 0.04 3.88 0.29 339: 0.05 0.26 7.94 14.27 0.30 3.43 0.01 0.00 0.24 -0.01 0.75 10.09 0.85 0.41 342: 6.71 0.00 0.90 0.03 7.15 44.84 0.02 0.12 1.31 3.28 1.09 1.21 0.13 0.16 353: -0.00 14.39 1.59 0.11 0.08 0.00 34.12 0.18 25.51 3.64 4.80 0.82 0.08 0.23 356: 2.76 4.26 0.29 11.00 0.63 0.11 9.00 5.51 3.48 2.62 4.35 6.22 0.23 3.32 359: 0.09 1.03 0.01 0.64 9.30 2.05 0.43 62.60 1.98 5.56 0.86 0.50 -0.00 0.29 370: 0.79 30.10 0.09 0.87 0.58 0.04 0.06 0.04 1.71 0.22 2.91 0.26 2.79 2.56 373: 0.84 4.39 0.74 12.49 3.06 0.23 -0.00 0.23 0.04 0.13 5.50 4.97 1.73 2.55 376: -0.00 1.60 0.10 0.84 51.38 5.81 0.00 3.76 0.32 0.66 0.65 0.08 0.12 0.73 387: 3.10 0.06 14.86 0.52 0.07 0.40 24.11 0.68 18.54 19.33 2.90 2.60 0.15 0.00 390: 1.26 2.08 1.08 10.31 0.23 0.31 9.65 0.86 15.88 2.75 1.30 11.00 0.03 1.08 393: 6.34 1.15 7.67 2.77 1.85 11.10 0.14 6.34 9.74 38.26 0.62 2.52 0.06 0.04 401: 0.15 0.04 0.28 0.12 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.81 0.73 1.63 0.53 404: 0.11 0.08 -0.11 0.04 -0.00 0.04 1.00 0.00 0.12 0.02 3.01 0.03 1.01 1.22 405: 0.05 2.52 0.48 0.60 0.03 0.05 -0.01 0.03 0.02 0.00 0.04 0.12 3.79 -0.04 407: 0.09 0.18 0.31 0.14 1.61 0.04 0.01 2.66 0.10 0.14 0.37 1.04 6.97 4.35 408: 0.00 -0.00 0.01 0.00 0.02 0.06 0.03 0.24 -0.01 0.02 0.06 0.17 1.22 0.66 410: 0.04 7.93 3.80 7.21 0.02 0.66 2.46 0.68 2.85 1.23 12.50 3.94 0.23 0.12 411: 0.01 0.03 0.00 0.10 0.00 0.04 0.17 0.04 0.09 0.06 1.01 0.54 -0.03 0.00 413: 0.49 7.44 1.72 8.83 0.33 0.09 5.27 0.21 2.17 0.15 10.92 4.72 0.28 0.70 416: 7.64 1.47 0.33 0.82 2.75 1.89 0.39 1.74 0.26 0.11 0.07 0.20 0.92 0.84 419: 0.60 0.34 0.02 0.03 2.29 1.73 0.06 8.16 0.83 0.77 3.27 1.68 1.13 1.09 422: 0.42 0.54 0.02 0.04 0.00 -0.00 0.00 -0.00 0.00 0.01 0.33 1.30 -0.19 0.03 425: 0.00 -0.27 0.10 0.02 -0.00 0.09 0.71 0.02 0.13 0.10 1.46 0.33 0.18 1.16 426: 0.01 -0.07 2.97 0.47 0.01 0.06 -0.00 0.01 0.04 0.01 0.15 0.03 0.18 1.45 427: 0.40 0.03 0.21 0.06 0.05 0.36 0.09 0.11 0.09 0.18 0.07 0.16 0.42 3.02 428: 9.39 1.24 0.95 0.03 1.21 3.38 0.22 1.00 1.61 5.77 0.06 2.18 1.52 14.12 429: -0.12 0.00 0.00 -0.03 0.03 -0.04 0.04 0.14 0.23 0.53 0.00 0.08 0.05 1.10 431: 0.92 0.61 17.28 7.49 0.13 0.46 1.97 0.07 5.47 0.03 6.20 8.73 0.53 2.54 434: 7.17 0.14 5.68 10.77 0.70 1.16 3.92 0.29 0.92 3.83 3.35 7.01 1.55 2.74 437: 0.19 0.22 2.39 1.39 8.31 0.30 1.57 0.43 1.97 0.06 0.67 3.52 0.05 2.70 440: 21.58 0.01 0.85 0.48 0.04 4.09 0.02 0.46 0.44 6.72 3.46 10.67 0.53 3.49 467: 1.15 -0.01 0.20 0.06 0.04 0.34 0.00 0.03 0.02 0.01 -0.00 -0.02 0.00 0.27 473: 1.54 0.00 0.41 0.02 0.04 0.05 -0.00 0.00 -0.01 -0.00 0.00 0.07 -0.00 0.03 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.02 -0.00 0.74 0.08 -0.01 0.68 0.01 -0.00 0.66 0.01 -0.00 0.01 0.03 0.02 0.03 0.01 1.49 0.01 -0.00 0.62 0.01 -0.00 0.61 -0.00 -0.00 0.75 0.08 -0.01 0.02 0.00 0.00 0.03 0.03 1.52 0.02 -0.00 0.61 0.00 -0.00 0.61 0.00 -0.00 0.77 0.08 -0.01 0.02 0.00 0.00 0.03 0.03 1.44 0.01 -0.00 0.66 0.00 -0.00 0.66 0.01 -0.00 0.73 0.09 -0.01 0.03 0.01 0.01 0.03 0.03 1.46 0.01 -0.00 0.73 0.08 -0.01 0.68 0.02 -0.00 0.66 -0.00 -0.00 0.01 0.03 0.02 0.03 0.01 1.14 -0.02 0.00 0.84 0.02 -0.01 0.80 0.01 -0.01 0.89 -0.02 -0.00 0.01 0.01 0.02 0.00 0.01 1.20 -0.01 0.00 0.86 0.03 -0.01 0.72 0.02 -0.01 0.85 -0.01 -0.00 0.01 0.02 0.02 0.01 0.02 0.98 -0.02 0.00 0.86 0.01 -0.01 0.83 -0.00 -0.01 0.92 -0.00 -0.01 0.01 0.01 0.01 0.01 0.01 1.88 -0.01 0.00 1.47 -0.01 -0.00 1.48 -0.01 0.00 1.44 -0.01 -0.00 0.02 0.00 0.00 0.02 0.02 1.88 -0.01 0.00 1.48 -0.01 0.00 1.49 -0.01 0.00 1.43 -0.01 -0.00 0.02 0.00 0.00 0.02 0.02 1.89 -0.01 0.00 1.49 -0.01 0.00 1.50 -0.01 -0.00 1.43 -0.01 -0.00 0.02 0.00 0.00 0.02 0.02 1.89 -0.01 0.00 1.44 -0.01 -0.00 1.50 -0.01 -0.00 1.50 -0.01 0.00 0.00 0.02 0.02 0.02 0.00 1.88 -0.01 0.00 1.44 -0.01 -0.00 1.49 -0.01 -0.00 1.49 -0.01 0.00 0.00 0.02 0.02 0.02 0.00 2.03 -0.01 0.00 1.69 -0.02 0.00 1.60 -0.03 0.00 1.91 -0.01 0.00 0.01 0.01 0.01 0.01 0.01 2.03 -0.01 0.00 1.83 -0.01 0.00 1.55 -0.01 0.00 1.92 -0.00 0.00 0.00 0.01 0.01 0.00 0.01 2.03 -0.01 0.00 1.71 -0.02 0.00 1.58 -0.03 0.00 1.93 -0.01 0.00 0.01 0.01 0.01 0.01 0.01 2.03 -0.00 0.00 1.84 -0.01 -0.00 1.61 -0.01 0.00 1.87 -0.01 0.00 0.01 0.01 0.01 0.00 0.01 0.47 0.05 0.00 0.03 0.15 -0.12 1.04 -0.01 -0.00 1.39 0.00 -0.00 1.32 0.00 -0.00 1.53 0.01 -0.00 1.56 0.02 -0.00 0.43 0.06 -0.00 0.00 0.14 0.02 1.19 0.02 -0.00 1.38 -0.00 -0.00 1.33 0.00 -0.00 1.55 0.02 -0.00 1.36 0.01 -0.00 1.04 -0.03 -0.00 0.03 0.03 0.02 1.05 0.00 -0.00 0.03 0.02 0.02 1.10 -0.01 -0.00 0.03 0.02 0.02 1.09 0.00 -0.00 0.03 0.02 0.02 1.01 0.00 -0.00 0.02 0.02 0.04 1.05 0.01 -0.00 0.02 0.03 0.03 List of all MOs, ordered by energy, with the most significant SFO gross populations =================================================================================== Each percentage contribution in the table below corres ponds to the indicated SFO. In general, a SFO may be a linear combination of several Fragment Orbitals on the same, or on symmetry-related Fragments. Only the first 'member' of such a combination is specified here. A full definition of all SFOs is given in an earlier part of the output. The numbering of the SFOs in this table does NOT include the Core Orbitals, and starts from one for each symmetry representation, as in the SFO definition list earlier. E(eV) Occ MO % SFO (first member) E(eV) Occ Fragment ------------------------------------------------------------------------------------- -20.563 2.00 6 A 40.48% 1 S -13.644 2.00 7 C 22.94% 1 S -13.644 2.00 6 C 13.38% 1 S -13.644 2.00 8 C 5.26% 1 S -6.532 1.00 21 H 3.48% 1 S -6.532 1.00 22 H 2.59% 1 S -6.532 1.00 23 H 2.58% 1 P:y -5.259 0.67 6 C 2.44% 1 S -6.532 1.00 25 H 2.25% 1 S -6.532 1.00 24 H 1.86% 1 P:y -5.259 0.67 8 C 1.79% 1 S -6.532 1.00 20 H -1.39% 2 S 2.395 0.00 20 H 1.34% 1 S -4.246 1.00 19 Ru -1.08% 2 P:y 4.579 0.00 6 C -1.00% 2 S 11.729 0.00 8 C -19.971 2.00 7 A 54.97% 1 S -19.913 2.00 14 Br 41.73% 1 S -19.913 2.00 16 Br 1.60% 1 S -4.246 1.00 18 Ru -19.794 2.00 8 A 56.72% 1 S -19.913 2.00 16 Br 43.37% 1 S -19.913 2.00 14 Br -18.761 2.00 9 A 74.92% 1 S -19.913 2.00 15 Br 24.18% 1 S -19.913 2.00 17 Br -18.747 2.00 10 A 74.66% 1 S -19.913 2.00 17 Br 24.08% 1 S -19.913 2.00 15 Br -17.801 2.00 11 A 30.43% 1 S -13.644 2.00 8 C 22.39% 1 S -13.644 2.00 6 C 10.16% 1 S -6.532 1.00 25 H 8.91% 1 S -6.532 1.00 24 H 8.84% 1 S -6.532 1.00 23 H 8.51% 1 P:y -5.259 0.67 7 C 6.90% 1 S -6.532 1.00 20 H -5.83% 2 P:y 4.579 0.00 7 C 5.15% 1 S -6.532 1.00 22 H -1.13% 2 P:y 4.579 0.00 6 C 1.02% 1 P:x 11.052 0.00 23 H -15.378 2.00 12 A 20.59% 1 S -13.644 2.00 3 C 16.86% 1 S -13.644 2.00 2 C 12.52% 1 P:z -9.062 1.33 10 O 8.65% 1 S -23.873 2.00 10 O 8.64% 1 P:z -9.062 1.33 9 O 6.67% 1 S -23.873 2.00 9 O 5.34% 1 D:z2 -5.054 1.40 18 Ru 4.45% 1 S -4.246 1.00 18 Ru 4.08% 1 S -13.644 2.00 1 C 3.38% 1 P:z -5.259 0.67 3 C 2.54% 1 P:z -5.259 0.67 2 C 1.41% 1 P:x -9.062 1.33 13 O 1.36% 1 S -23.873 2.00 13 O 1.05% 1 D:yz -5.054 1.40 18 Ru -14.862 2.00 13 A 23.18% 1 S -13.644 2.00 4 C 17.99% 1 S -13.644 2.00 5 C 12.58% 1 P:z -9.062 1.33 11 O 9.88% 1 S -23.873 2.00 11 O 8.65% 1 P:x -9.062 1.33 12 O 7.38% 1 S -23.873 2.00 12 O 3.47% 1 P:z -5.259 0.67 4 C 2.58% 1 S -4.246 1.00 19 Ru 2.30% 1 P:x -5.259 0.67 5 C 2.29% 1 P:y -9.062 1.33 12 O 1.85% 1 P:y -9.062 1.33 11 O 1.67% 1 S -13.644 2.00 1 C -1.07% 1 P:x -0.064 0.00 19 Ru 1.04% 1 D:yz -5.054 1.40 19 Ru -14.800 2.00 14 A 34.91% 1 S -13.644 2.00 1 C 19.91% 1 P:x -9.062 1.33 13 O 16.42% 1 S -23.873 2.00 13 O 4.94% 1 P:y -9.062 1.33 13 O 4.75% 1 P:z -9.062 1.33 10 O 3.79% 1 S -13.644 2.00 3 C 3.39% 1 P:x -5.259 0.67 1 C 3.02% 1 D:z2 -5.054 1.40 18 Ru 2.81% 1 S -23.873 2.00 10 O 2.49% 1 D:xy -5.054 1.40 18 Ru 1.40% 1 D:x2-y2 -5.054 1.40 18 Ru -14.745 2.00 15 A 20.89% 1 P:z -9.062 1.33 9 O 16.65% 1 S -13.644 2.00 2 C 16.08% 1 P:z -9.062 1.33 10 O 13.25% 1 S -23.873 2.00 9 O 9.99% 1 S -13.644 2.00 3 C 8.95% 1 S -23.873 2.00 10 O 2.03% 1 S -13.644 2.00 5 C 1.97% 1 P:x -9.062 1.33 9 O -1.92% 1 P:z -0.064 0.00 18 Ru 1.41% 1 S -13.644 2.00 1 C 1.07% 1 P:y -9.062 1.33 9 O 1.06% 1 P:x -9.062 1.33 12 O -14.645 2.00 16 A 10.12% 1 S -6.532 1.00 21 H 9.93% 1 S -13.644 2.00 7 C 9.37% 1 S -13.644 2.00 4 C 8.30% 1 S -6.532 1.00 22 H 6.75% 1 S -13.644 2.00 5 C 6.10% 1 S -13.644 2.00 6 C 6.10% 1 P:z -9.062 1.33 11 O 4.56% 1 S -23.873 2.00 11 O 3.88% 1 P:x -9.062 1.33 12 O 3.39% 1 S -6.532 1.00 20 H 3.21% 1 S -6.532 1.00 23 H 3.01% 1 S -23.873 2.00 12 O 2.92% 1 P:x -5.259 0.67 7 C 2.46% 1 P:x -5.259 0.67 8 C 2.34% 1 P:y -5.259 0.67 6 C 2.27% 1 P:x -5.259 0.67 6 C 2.04% 1 S -13.644 2.00 8 C -1.38% 2 P:x 4.579 0.00 7 C 1.22% 1 S -6.532 1.00 25 H 1.17% 1 D:z2 -5.054 1.40 19 Ru 1.04% 1 P:z -5.259 0.67 6 C -14.576 2.00 17 A 15.11% 1 S -13.644 2.00 5 C 9.92% 1 P:x -9.062 1.33 12 O 8.60% 1 S -13.644 2.00 4 C 7.75% 1 S -23.873 2.00 12 O 7.12% 1 S -6.532 1.00 21 H 6.92% 1 S -13.644 2.00 7 C 5.81% 1 P:z -9.062 1.33 11 O 4.56% 1 S -6.532 1.00 22 H 4.40% 1 S -23.873 2.00 11 O 4.01% 1 S -13.644 2.00 6 C 3.58% 1 D:z2 -5.054 1.40 19 Ru 2.47% 1 P:y -9.062 1.33 12 O 2.37% 1 S -6.532 1.00 20 H 2.11% 1 S -6.532 1.00 23 H 2.01% 1 P:y -5.259 0.67 6 C 1.75% 1 S -13.644 2.00 8 C 1.58% 1 P:x -5.259 0.67 8 C 1.56% 1 P:x -5.259 0.67 7 C 1.20% 1 P:x -5.259 0.67 6 C 1.18% 1 P:x -5.259 0.67 5 C 1.17% 1 S -6.532 1.00 25 H -13.077 2.00 18 A 16.77% 1 P:z -9.062 1.33 10 O 15.34% 1 P:z -9.062 1.33 9 O 10.85% 1 D:z2 -5.054 1.40 18 Ru 10.13% 1 P:z -5.259 0.67 3 C 7.59% 1 P:z -5.259 0.67 2 C 4.98% 1 S -13.644 2.00 3 C 4.46% 1 S -23.873 2.00 9 O 4.44% 1 S -4.246 1.00 18 Ru 4.32% 1 S -23.873 2.00 10 O 4.07% 1 S -13.644 2.00 2 C 2.58% 2 P:z 4.579 0.00 2 C 2.48% 2 P:z 4.579 0.00 3 C 1.90% 1 D:xz -5.054 1.40 18 Ru 1.45% 1 P:x -9.062 1.33 9 O 1.38% 1 D:yz -5.054 1.40 18 Ru -12.629 2.00 19 A 14.16% 1 P:y -9.062 1.33 10 O 10.41% 1 S -6.532 1.00 20 H 8.13% 1 P:x -5.259 0.67 7 C 7.98% 1 P:x -9.062 1.33 10 O 7.17% 1 P:y -5.259 0.67 3 C 6.66% 1 P:y -5.259 0.67 6 C 4.85% 1 P:x -5.259 0.67 6 C 4.11% 1 P:x -5.259 0.67 3 C 3.53% 1 P:y -5.259 0.67 8 C 3.13% 1 P:y -9.062 1.33 9 O 2.90% 1 S -6.532 1.00 21 H 2.66% 1 P:x -9.062 1.33 9 O 2.39% 1 P:z -9.062 1.33 13 O 2.30% 1 P:z -5.259 0.67 1 C 1.84% 1 P:y -5.259 0.67 2 C 1.40% 1 S -6.532 1.00 25 H 1.33% 1 D:xz -5.054 1.40 18 Ru 1.32% 1 D:yz -5.054 1.40 18 Ru 1.24% 1 P:x -5.259 0.67 2 C 1.21% 1 S -6.532 1.00 24 H 1.01% 1 P:z -9.062 1.33 12 O -12.499 2.00 20 A 16.82% 1 P:x -9.062 1.33 9 O 10.02% 1 P:x -5.259 0.67 2 C 6.36% 1 P:z -9.062 1.33 13 O 6.07% 1 P:y -9.062 1.33 9 O 4.95% 1 P:x -9.062 1.33 10 O 4.32% 1 P:x -5.259 0.67 1 C 3.75% 1 S -6.532 1.00 20 H 3.16% 1 D:xz -5.054 1.40 18 Ru 3.15% 1 P:z -5.259 0.67 1 C 3.13% 1 P:x -5.259 0.67 7 C 2.66% 1 P:y -5.259 0.67 6 C 2.62% 1 P:y -5.259 0.67 2 C 2.26% 1 P:y -9.062 1.33 13 O 2.23% 1 P:x -5.259 0.67 3 C 2.19% 1 P:x -9.062 1.33 13 O 2.12% 1 S -13.644 2.00 1 C 1.91% 1 P:y -5.259 0.67 8 C 1.83% 1 P:x -5.259 0.67 6 C 1.52% 1 P:z -5.259 0.67 4 C 1.41% 1 P:y -9.062 1.33 11 O 1.35% 1 P:z -9.062 1.33 9 O 1.14% 1 S -23.873 2.00 13 O 1.13% 1 D:xy -5.054 1.40 18 Ru -12.478 2.00 21 A 17.92% 1 P:x -9.062 1.33 13 O 14.71% 1 P:x -9.062 1.33 10 O 8.64% 1 S -13.644 2.00 1 C 8.06% 1 P:x -5.259 0.67 1 C 7.62% 1 P:x -5.259 0.67 3 C 4.22% 1 S -23.873 2.00 13 O 4.11% 1 D:z2 -5.054 1.40 18 Ru 3.38% 1 P:y -5.259 0.67 1 C 2.94% 1 D:xy -5.054 1.40 18 Ru 2.82% 1 P:y -9.062 1.33 13 O 2.69% 1 D:x2-y2 -5.054 1.40 18 Ru 2.65% 2 P:x 4.579 0.00 1 C 2.10% 1 P:z -5.259 0.67 1 C 1.71% 1 S -6.532 1.00 20 H 1.63% 1 P:x -5.259 0.67 7 C 1.38% 1 S -4.246 1.00 18 Ru 1.28% 1 P:y -5.259 0.67 6 C 1.22% 2 S 11.729 0.00 1 C 1.06% 1 P:x -5.259 0.67 6 C -12.387 2.00 22 A 14.02% 1 P:y -9.062 1.33 9 O 10.06% 1 P:z -9.062 1.33 11 O 8.48% 1 P:z -5.259 0.67 4 C 6.56% 1 S -13.644 2.00 4 C 6.06% 1 P:y -5.259 0.67 2 C 5.42% 1 P:x -9.062 1.33 10 O 4.51% 1 P:y -9.062 1.33 11 O 4.03% 1 D:z2 -5.054 1.40 19 Ru 2.99% 1 P:y -9.062 1.33 10 O 2.93% 1 P:x -9.062 1.33 9 O 2.82% 1 S -23.873 2.00 11 O 2.41% 2 P:z 4.579 0.00 4 C 2.17% 1 P:x -5.259 0.67 3 C 1.86% 1 P:z -9.062 1.33 9 O 1.78% 1 D:yz -5.054 1.40 19 Ru 1.58% 1 P:x -5.259 0.67 1 C 1.48% 1 P:x -5.259 0.67 2 C 1.35% 1 P:x -9.062 1.33 13 O 1.25% 1 D:xy -5.054 1.40 18 Ru 1.11% 1 S -13.644 2.00 1 C 1.10% 1 P:y -5.259 0.67 3 C -12.342 2.00 23 A 14.51% 1 P:x -9.062 1.33 12 O 8.77% 1 P:y -9.062 1.33 9 O 7.61% 1 P:x -9.062 1.33 11 O 7.21% 1 P:z -9.062 1.33 11 O 5.89% 1 P:x -5.259 0.67 5 C 5.64% 1 S -13.644 2.00 5 C 4.32% 1 P:z -5.259 0.67 4 C 4.24% 1 P:y -5.259 0.67 4 C 3.45% 1 P:y -5.259 0.67 2 C 3.34% 1 P:y -5.259 0.67 5 C 3.24% 1 S -23.873 2.00 12 O 3.07% 1 S -4.246 1.00 19 Ru 2.84% 1 S -13.644 2.00 4 C 2.24% 1 P:z -5.259 0.67 5 C 2.24% 1 P:x -5.259 0.67 4 C 2.11% 1 D:x2-y2 -5.054 1.40 19 Ru 1.81% 1 S -23.873 2.00 11 O 1.65% 2 P:x 4.579 0.00 5 C 1.48% 1 P:y -9.062 1.33 12 O 1.37% 1 P:x -9.062 1.33 10 O 1.24% 1 P:z -9.062 1.33 12 O 1.24% 1 D:xy -5.054 1.40 19 Ru 1.06% 2 S 11.729 0.00 5 C 1.02% 1 D:xz -5.054 1.40 19 Ru -12.288 2.00 24 A 30.39% 1 P:y -9.062 1.33 10 O 12.97% 1 P:y -5.259 0.67 3 C 3.29% 1 P:x -5.259 0.67 7 C 3.29% 1 P:z -9.062 1.33 11 O 3.17% 1 D:z2 -5.054 1.40 19 Ru 3.09% 1 P:x -9.062 1.33 12 O 2.62% 1 S -6.532 1.00 20 H 2.31% 1 S -13.644 2.00 4 C 2.30% 1 P:z -5.259 0.67 4 C 2.14% 1 P:y -5.259 0.67 6 C 2.10% 1 P:z -9.062 1.33 10 O 1.97% 1 P:y -9.062 1.33 11 O 1.70% 1 P:x -5.259 0.67 4 C 1.65% 1 P:y -5.259 0.67 8 C 1.53% 1 S -13.644 2.00 5 C 1.52% 1 P:x -9.062 1.33 10 O 1.46% 1 D:yz -5.054 1.40 19 Ru 1.36% 1 P:x -5.259 0.67 6 C 1.36% 1 P:z -9.062 1.33 13 O 1.21% 1 S -6.532 1.00 21 H 1.21% 1 D:x2-y2 -5.054 1.40 19 Ru 1.03% 1 P:x -5.259 0.67 5 C 1.01% 1 D:yz -5.054 1.40 18 Ru -12.259 2.00 25 A 18.03% 1 P:y -9.062 1.33 9 O 11.71% 1 P:y -9.062 1.33 10 O 7.18% 1 P:y -5.259 0.67 2 C 7.13% 1 P:x -9.062 1.33 12 O 7.07% 1 P:x -5.259 0.67 5 C 5.73% 1 S -13.644 2.00 5 C 4.53% 1 D:z2 -5.054 1.40 19 Ru 4.49% 1 P:y -5.259 0.67 3 C 3.73% 1 P:y -9.062 1.33 12 O 3.21% 1 D:xy -5.054 1.40 19 Ru 2.82% 1 P:z -9.062 1.33 11 O 2.14% 1 S -23.873 2.00 12 O 2.01% 2 P:x 4.579 0.00 5 C 1.53% 1 P:y -5.259 0.67 4 C 1.39% 1 P:z -9.062 1.33 12 O 1.30% 1 P:x -9.062 1.33 13 O 1.11% 1 D:x2-y2 -5.054 1.40 19 Ru 1.07% 1 S -13.644 2.00 4 C -12.228 2.00 26 A 30.49% 1 P:x -9.062 1.33 9 O 22.27% 1 P:x -9.062 1.33 10 O 11.48% 1 P:x -5.259 0.67 2 C 8.32% 1 P:x -5.259 0.67 3 C 4.20% 1 P:z -9.062 1.33 9 O 2.81% 1 P:y -9.062 1.33 9 O 2.29% 1 P:x -5.259 0.67 1 C 2.09% 1 P:z -5.259 0.67 2 C 2.04% 1 S -13.644 2.00 1 C 1.80% 1 P:x -9.062 1.33 13 O 1.20% 1 P:y -9.062 1.33 13 O 1.14% 1 P:y -5.259 0.67 2 C 1.05% 1 D:z2 -5.054 1.40 18 Ru -12.038 2.00 27 A 16.34% 1 P:x -9.062 1.33 11 O 13.23% 1 P:z -9.062 1.33 12 O 10.56% 1 P:x -5.259 0.67 4 C 6.85% 1 P:z -5.259 0.67 5 C 5.05% 1 P:y -9.062 1.33 13 O 4.08% 1 P:y -9.062 1.33 12 O 4.02% 1 P:y -9.062 1.33 9 O 3.35% 1 P:y -9.062 1.33 11 O 2.99% 1 P:y -5.259 0.67 1 C 2.49% 1 P:x -5.259 0.67 5 C 1.88% 1 P:x -9.062 1.33 13 O 1.77% 1 D:xz -5.054 1.40 19 Ru 1.63% 1 P:y -9.062 1.33 10 O 1.56% 1 P:y -5.259 0.67 6 C 1.42% 1 S -6.532 1.00 20 H 1.36% 1 P:y -5.259 0.67 2 C 1.33% 1 P:x -5.259 0.67 7 C 1.24% 1 P:z -5.259 0.67 7 C 1.14% 1 D:yz -5.054 1.40 19 Ru 1.08% 1 P:z -9.062 1.33 11 O 1.06% 1 S -6.532 1.00 21 H 1.02% 1 P:x -9.062 1.33 10 O 1.02% 1 P:z -5.259 0.67 8 C -11.962 2.00 28 A 30.17% 1 P:z -9.062 1.33 13 O 14.05% 1 P:z -5.259 0.67 1 C 5.56% 1 P:y -9.062 1.33 11 O 5.07% 1 P:x -9.062 1.33 9 O 4.30% 1 P:x -9.062 1.33 10 O 3.83% 1 P:y -9.062 1.33 13 O 3.80% 1 P:y -5.259 0.67 4 C 3.35% 1 P:z -9.062 1.33 11 O 2.72% 1 P:x -9.062 1.33 11 O 2.65% 1 P:x -9.062 1.33 13 O 1.91% 1 P:x -5.259 0.67 4 C 1.79% 1 P:y -9.062 1.33 12 O 1.66% 1 P:y -5.259 0.67 1 C 1.51% 1 P:y -9.062 1.33 10 O 1.48% 1 P:x -5.259 0.67 3 C 1.47% 1 P:z -5.259 0.67 2 C 1.43% 1 P:x -5.259 0.67 1 C 1.29% 1 S -13.644 2.00 2 C 1.28% 1 S -13.644 2.00 3 C 1.03% 1 P:z -9.062 1.33 10 O -11.940 2.00 29 A 39.95% 1 P:y -9.062 1.33 13 O 17.84% 1 P:y -5.259 0.67 1 C 10.33% 1 P:z -9.062 1.33 13 O 7.37% 1 P:x -9.062 1.33 13 O 4.78% 1 P:z -5.259 0.67 1 C 3.66% 1 P:x -5.259 0.67 1 C 1.63% 1 P:y -9.062 1.33 10 O 1.34% 1 D:x2-y2 -5.054 1.40 18 Ru 1.20% 1 D:xy -5.054 1.40 18 Ru -11.861 2.00 30 A 25.75% 1 P:y -9.062 1.33 11 O 11.28% 1 P:y -5.259 0.67 4 C 8.84% 1 P:y -9.062 1.33 12 O 5.42% 1 P:z -9.062 1.33 13 O 5.16% 1 P:z -9.062 1.33 12 O 4.52% 1 P:y -5.259 0.67 5 C 4.43% 1 P:z -9.062 1.33 11 O 3.98% 1 P:x -9.062 1.33 11 O 3.40% 1 P:y -9.062 1.33 9 O 3.08% 1 P:z -5.259 0.67 4 C 2.50% 1 P:z -5.259 0.67 5 C 2.49% 1 P:x -9.062 1.33 9 O 2.23% 1 P:z -5.259 0.67 1 C 1.86% 1 P:x -9.062 1.33 12 O 1.62% 1 P:x -5.259 0.67 4 C 1.32% 1 D:yz -5.054 1.40 19 Ru 1.25% 1 P:y -5.259 0.67 2 C 1.22% 1 P:y -9.062 1.33 13 O -11.787 2.00 31 A 33.15% 1 P:y -9.062 1.33 12 O 16.25% 1 P:y -5.259 0.67 5 C 8.60% 1 P:x -9.062 1.33 12 O 7.66% 1 P:y -9.062 1.33 11 O 5.67% 1 P:x -9.062 1.33 11 O 3.73% 1 P:z -9.062 1.33 12 O 3.66% 1 P:y -5.259 0.67 4 C 2.84% 1 P:z -9.062 1.33 11 O 2.77% 1 P:x -5.259 0.67 5 C 2.51% 1 P:x -5.259 0.67 4 C 1.94% 1 D:x2-y2 -5.054 1.40 19 Ru 1.76% 1 P:z -5.259 0.67 5 C -11.639 2.00 32 A 32.94% 1 P:z -9.062 1.33 12 O 23.00% 1 P:x -9.062 1.33 11 O 12.31% 1 P:z -5.259 0.67 5 C 7.53% 1 P:x -5.259 0.67 4 C 7.31% 1 P:y -9.062 1.33 11 O 2.76% 1 P:y -5.259 0.67 4 C 1.49% 1 P:x -9.062 1.33 12 O 1.33% 1 P:y -9.062 1.33 9 O -11.293 2.00 33 A 18.40% 1 P:y -5.259 0.67 7 C 18.17% 1 S -6.532 1.00 22 H 13.51% 1 P:x -5.259 0.67 8 C 13.09% 1 P:x -5.259 0.67 6 C 9.31% 1 S -6.532 1.00 23 H 5.00% 1 P:y -5.259 0.67 6 C 4.04% 1 P:z -5.259 0.67 6 C 2.78% 2 P:y 4.579 0.00 7 C 1.88% 1 S -6.532 1.00 21 H 1.82% 1 P:y -5.259 0.67 8 C 1.56% 1 P:z -5.259 0.67 8 C 1.51% 2 P:x 4.579 0.00 6 C -11.113 2.00 34 A 22.83% 1 S -13.644 2.00 3 C 22.40% 1 S -13.644 2.00 2 C 12.86% 1 P:z -5.259 0.67 3 C 12.18% 1 P:z -5.259 0.67 2 C 7.37% 1 P:z -9.062 1.33 9 O -7.03% 1 P:z -0.064 0.00 18 Ru 6.20% 1 P:z -9.062 1.33 10 O 5.78% 1 P:z -9.062 1.33 13 O 1.50% 1 P:x -5.259 0.67 2 C 1.42% 2 P:z 4.579 0.00 1 C 1.06% 1 P:x -9.062 1.33 10 O 1.02% 1 D:xz -5.054 1.40 18 Ru -10.783 2.00 35 A 32.50% 1 P:z -5.259 0.67 8 C 20.02% 1 S -6.532 1.00 25 H 15.59% 1 S -6.532 1.00 24 H 11.29% 1 P:z -5.259 0.67 7 C 4.05% 1 P:x -5.259 0.67 8 C 2.17% 1 P:z -5.259 0.67 6 C 2.03% 1 P:y -9.062 1.33 12 O 1.73% 1 P:z -9.062 1.33 12 O 1.42% 1 P:x -5.259 0.67 7 C -9.843 2.00 36 A 23.06% 1 P:y -5.259 0.67 8 C 12.35% 1 S -6.532 1.00 23 H 12.13% 1 S -6.532 1.00 24 H 8.33% 1 S -6.532 1.00 20 H 7.41% 1 P:y -5.259 0.67 6 C 7.21% 1 S -6.532 1.00 25 H 5.00% 1 P:y -5.259 0.67 7 C 5.00% 1 P:x -5.259 0.67 8 C 3.80% 2 P:y 4.579 0.00 7 C 2.01% 1 P:z -5.259 0.67 8 C 1.53% 1 P:x -5.259 0.67 6 C 1.15% 2 P:y 4.579 0.00 6 C 1.15% 2 P:y 4.579 0.00 8 C -9.509 2.00 37 A 12.25% 1 P:y -7.718 1.67 16 Br 11.82% 1 S -6.532 1.00 21 H 8.99% 1 S -6.532 1.00 23 H 7.89% 1 P:x -5.259 0.67 8 C 7.60% 1 P:x -5.259 0.67 7 C 6.38% 1 S -6.532 1.00 22 H 3.82% 1 P:x -5.259 0.67 6 C 3.77% 1 P:x -7.718 1.67 14 Br 3.39% 1 D:x2-y2 -5.054 1.40 18 Ru 3.25% 1 S -6.532 1.00 20 H 3.18% 1 P:x -7.718 1.67 16 Br 2.29% 1 S -4.246 1.00 18 Ru 2.25% 1 P:y -7.718 1.67 15 Br 2.17% 1 D:xy -5.054 1.40 19 Ru 2.07% 2 P:x 4.579 0.00 7 C 2.03% 1 D:z2 -5.054 1.40 18 Ru 1.77% 1 D:x2-y2 -5.054 1.40 19 Ru 1.46% 1 P:z -7.718 1.67 16 Br 1.27% 1 D:yz -5.054 1.40 18 Ru 1.03% 1 P:z -5.259 0.67 8 C -9.309 2.00 38 A 18.97% 1 P:y -7.718 1.67 14 Br 7.77% 1 D:x2-y2 -5.054 1.40 18 Ru 7.26% 1 P:y -7.718 1.67 16 Br 6.41% 1 D:x2-y2 -5.054 1.40 19 Ru 5.23% 1 P:x -7.718 1.67 16 Br 3.55% 1 D:yz -5.054 1.40 19 Ru 3.49% 1 P:z -7.718 1.67 14 Br 3.39% 1 P:x -7.718 1.67 14 Br 3.32% 1 S -4.246 1.00 19 Ru 3.05% 1 S -6.532 1.00 21 H 2.66% 1 S -6.532 1.00 20 H 2.59% 1 P:y -7.718 1.67 17 Br 2.21% 1 S -6.532 1.00 22 H 2.15% 1 P:x -5.259 0.67 7 C 2.15% 1 P:x -5.259 0.67 6 C 1.91% 1 P:y -5.259 0.67 8 C 1.75% 1 P:x -7.718 1.67 15 Br 1.66% 1 D:yz -5.054 1.40 18 Ru 1.61% 1 P:x -5.259 0.67 8 C 1.40% 1 P:z -7.718 1.67 17 Br 1.31% 1 D:xy -5.054 1.40 19 Ru 1.30% 1 P:x -7.718 1.67 17 Br 1.30% 1 D:z2 -5.054 1.40 19 Ru 1.29% 1 S -6.532 1.00 23 H 1.25% 1 S -4.246 1.00 18 Ru -9.247 2.00 39 A 17.46% 1 P:y -7.718 1.67 16 Br 13.94% 1 P:y -7.718 1.67 14 Br 8.74% 1 D:xy -5.054 1.40 18 Ru 8.66% 1 P:y -7.718 1.67 15 Br 4.97% 1 P:y -7.718 1.67 17 Br 3.83% 1 S -6.532 1.00 21 H 3.25% 1 D:yz -5.054 1.40 19 Ru 3.23% 1 P:x -5.259 0.67 7 C 3.04% 1 S -4.246 1.00 18 Ru 3.03% 1 S -4.246 1.00 19 Ru 3.03% 1 S -6.532 1.00 23 H 2.71% 1 P:x -5.259 0.67 8 C 2.64% 1 D:xy -5.054 1.40 19 Ru 2.05% 1 S -6.532 1.00 22 H 1.99% 1 D:yz -5.054 1.40 18 Ru 1.99% 1 D:z2 -5.054 1.40 18 Ru 1.66% 1 D:xz -5.054 1.40 18 Ru 1.60% 1 P:z -7.718 1.67 14 Br 1.15% 2 S 0.970 0.00 19 Ru 1.01% 1 P:z -5.259 0.67 6 C -8.880 2.00 40 A 25.58% 1 P:x -7.718 1.67 14 Br 20.95% 1 P:x -7.718 1.67 16 Br 10.17% 1 P:y -7.718 1.67 14 Br 8.04% 1 D:xy -5.054 1.40 18 Ru 6.37% 1 D:xy -5.054 1.40 19 Ru 5.61% 1 P:y -7.718 1.67 16 Br 2.64% 1 S -13.644 2.00 1 C 2.01% 1 S -13.644 2.00 5 C 1.40% 1 P:x -0.064 0.00 18 Ru 1.07% 1 P:y -9.062 1.33 12 O 1.00% 1 P:y -9.062 1.33 13 O -8.554 2.00 41 A 20.98% 1 D:yz -5.054 1.40 18 Ru 14.82% 1 P:z -7.718 1.67 14 Br 13.87% 1 D:xz -5.054 1.40 18 Ru 5.95% 1 P:z -7.718 1.67 16 Br 4.08% 1 D:x2-y2 -5.054 1.40 18 Ru 3.91% 1 P:z -5.259 0.67 6 C 3.81% 1 P:z -9.062 1.33 13 O 3.58% 1 D:z2 -5.054 1.40 19 Ru 2.73% 1 D:yz -5.054 1.40 19 Ru 2.27% 1 P:y -9.062 1.33 10 O 2.16% 1 P:y -9.062 1.33 9 O 1.57% 1 P:x -7.718 1.67 14 Br 1.50% 1 P:x -9.062 1.33 10 O 1.48% 1 P:x -9.062 1.33 9 O 1.27% 1 P:y -9.062 1.33 11 O 1.24% 1 D:xz -5.054 1.40 19 Ru 1.23% 1 P:z -5.259 0.67 7 C -8.404 2.00 42 A 20.05% 1 D:xz -5.054 1.40 18 Ru 19.23% 1 P:z -7.718 1.67 16 Br 10.16% 1 D:xz -5.054 1.40 19 Ru 8.48% 1 D:z2 -5.054 1.40 18 Ru 7.31% 1 D:yz -5.054 1.40 18 Ru 4.44% 1 P:z -7.718 1.67 14 Br 2.70% 1 P:x -7.718 1.67 16 Br 2.61% 1 P:x -9.062 1.33 9 O 2.26% 1 P:x -9.062 1.33 10 O 2.22% 1 P:x -9.062 1.33 11 O 1.84% 1 D:xy -5.054 1.40 18 Ru 1.73% 1 P:z -7.718 1.67 15 Br 1.49% 1 P:z -9.062 1.33 13 O 1.27% 1 D:x2-y2 -5.054 1.40 18 Ru 1.15% 1 P:y -9.062 1.33 10 O 1.04% 1 P:z -9.062 1.33 12 O -8.286 2.00 43 A 15.81% 1 P:x -7.718 1.67 14 Br 14.59% 1 P:x -7.718 1.67 16 Br 12.74% 1 D:x2-y2 -5.054 1.40 18 Ru 10.00% 1 D:x2-y2 -5.054 1.40 19 Ru 6.47% 1 P:x -7.718 1.67 17 Br 5.63% 1 P:x -7.718 1.67 15 Br 4.24% 1 D:xz -5.054 1.40 18 Ru 3.49% 1 P:y -7.718 1.67 17 Br 3.08% 1 P:y -7.718 1.67 16 Br 2.76% 1 D:yz -5.054 1.40 19 Ru 1.67% 1 P:y -7.718 1.67 14 Br 1.65% 1 S -13.644 2.00 5 C 1.39% 1 S -13.644 2.00 1 C 1.35% 1 P:y -9.062 1.33 13 O 1.30% 1 P:z -7.718 1.67 16 Br 1.08% 1 P:z -7.718 1.67 17 Br 1.03% 1 P:x -5.259 0.67 5 C 1.01% 1 P:z -7.718 1.67 15 Br 1.00% 1 P:x -5.259 0.67 1 C -8.119 2.00 44 A 22.38% 1 P:y -7.718 1.67 15 Br 20.85% 1 P:y -7.718 1.67 17 Br 7.71% 1 P:y -7.718 1.67 16 Br 6.03% 1 D:xy -5.054 1.40 18 Ru 5.18% 1 P:y -7.718 1.67 14 Br 2.92% 1 D:xz -5.054 1.40 19 Ru 2.84% 1 D:yz -5.054 1.40 19 Ru 2.42% 1 D:z2 -5.054 1.40 18 Ru 2.32% 1 D:xy -5.054 1.40 19 Ru 2.19% 1 P:z -7.718 1.67 17 Br 2.13% 1 D:x2-y2 -5.054 1.40 19 Ru 1.92% 1 P:z -7.718 1.67 15 Br 1.47% 1 S -4.246 1.00 19 Ru 1.23% 1 D:x2-y2 -5.054 1.40 18 Ru 1.23% 1 S -4.246 1.00 18 Ru 1.20% 1 P:y -0.064 0.00 18 Ru 1.16% 1 D:yz -5.054 1.40 18 Ru 1.03% 1 P:z -5.259 0.67 6 C -8.002 2.00 45 A 18.97% 1 P:z -5.259 0.67 6 C 10.78% 1 P:z -5.259 0.67 7 C 7.96% 1 D:z2 -5.054 1.40 19 Ru 6.83% 1 D:xz -5.054 1.40 18 Ru 4.22% 1 D:xz -5.054 1.40 19 Ru 3.04% 1 P:z -7.718 1.67 14 Br 3.02% 1 D:xy -5.054 1.40 19 Ru 2.76% 1 D:yz -5.054 1.40 18 Ru 2.74% 1 P:y -5.259 0.67 6 C 2.64% 1 S -6.532 1.00 24 H 2.42% 1 P:z -9.062 1.33 12 O 2.35% 1 S -13.644 2.00 4 C 2.33% 1 S -6.532 1.00 25 H 2.33% 1 D:x2-y2 -5.054 1.40 18 Ru 2.23% 1 P:z -5.259 0.67 8 C 1.88% 1 P:x -5.259 0.67 6 C 1.57% 1 P:y -7.718 1.67 15 Br 1.35% 1 P:y -7.718 1.67 17 Br 1.34% 1 D:yz -5.054 1.40 19 Ru 1.29% 1 P:y -7.718 1.67 16 Br 1.14% 1 P:z -9.062 1.33 13 O 1.10% 1 P:x -9.062 1.33 11 O -7.874 2.00 46 A 31.99% 1 D:xz -5.054 1.40 19 Ru 19.32% 1 D:yz -5.054 1.40 18 Ru 4.95% 1 D:yz -5.054 1.40 19 Ru 4.60% 1 P:x -9.062 1.33 11 O 4.32% 1 P:z -7.718 1.67 15 Br 4.11% 1 D:z2 -5.054 1.40 18 Ru 3.68% 1 P:z -9.062 1.33 12 O 2.44% 1 D:x2-y2 -5.054 1.40 19 Ru 2.25% 1 P:z -5.259 0.67 6 C 1.95% 1 P:y -9.062 1.33 10 O 1.61% 1 P:y -9.062 1.33 9 O 1.49% 1 P:z -5.259 0.67 7 C 1.35% 1 D:xy -5.054 1.40 19 Ru 1.35% 1 D:xy -5.054 1.40 18 Ru 1.22% 1 P:x -5.259 0.67 4 C -7.842 2.00 47 A 21.58% 1 D:yz -5.054 1.40 19 Ru 9.39% 1 D:z2 -5.054 1.40 19 Ru 7.64% 1 D:xz -5.054 1.40 18 Ru 7.17% 1 D:xy -5.054 1.40 19 Ru 6.71% 1 P:z -7.718 1.67 14 Br 6.34% 1 P:z -7.718 1.67 17 Br 5.33% 1 P:y -9.062 1.33 11 O 4.70% 1 P:z -5.259 0.67 7 C 3.10% 1 P:x -7.718 1.67 17 Br 2.76% 1 P:y -7.718 1.67 15 Br 2.22% 1 P:z -5.259 0.67 6 C 1.56% 1 P:y -5.259 0.67 4 C 1.54% 1 S -6.532 1.00 25 H 1.27% 1 P:z -5.259 0.67 8 C 1.26% 1 P:y -7.718 1.67 17 Br 1.20% 1 P:x -5.259 0.67 7 C 1.15% 1 S -6.532 1.00 24 H 1.01% 1 P:z -9.062 1.33 13 O -7.509 2.00 48 A 30.10% 1 P:x -7.718 1.67 16 Br 14.39% 1 P:x -7.718 1.67 15 Br 9.15% 1 P:x -7.718 1.67 14 Br 7.93% 1 D:x2-y2 -5.054 1.40 18 Ru 7.44% 1 D:xy -5.054 1.40 18 Ru 4.39% 1 P:y -7.718 1.67 16 Br 4.26% 1 P:y -7.718 1.67 15 Br 2.98% 1 P:y -9.062 1.33 13 O 2.52% 1 P:y -0.064 0.00 18 Ru 2.08% 1 P:y -7.718 1.67 17 Br 1.60% 1 P:z -7.718 1.67 16 Br 1.47% 1 D:xz -5.054 1.40 18 Ru 1.40% 1 P:y -5.259 0.67 1 C 1.24% 1 D:z2 -5.054 1.40 19 Ru 1.15% 1 P:z -7.718 1.67 17 Br 1.07% 1 S -13.644 2.00 5 C 1.03% 1 P:z -7.718 1.67 15 Br -7.403 2.00 49 A 17.28% 1 D:x2-y2 -5.054 1.40 19 Ru 14.86% 1 P:x -7.718 1.67 17 Br 14.74% 1 P:x -7.718 1.67 14 Br 7.94% 1 P:y -7.718 1.67 14 Br 7.67% 1 P:z -7.718 1.67 17 Br 5.68% 1 D:xy -5.054 1.40 19 Ru 4.11% 1 P:y -9.062 1.33 12 O 3.80% 1 D:x2-y2 -5.054 1.40 18 Ru 2.97% 1 P:y -0.064 0.00 19 Ru 2.39% 1 D:xz -5.054 1.40 19 Ru 1.72% 1 D:xy -5.054 1.40 18 Ru 1.62% 1 P:y -5.259 0.67 5 C 1.59% 1 P:x -7.718 1.67 15 Br 1.08% 1 P:y -7.718 1.67 17 Br -7.060 2.00 50 A 14.27% 1 P:y -7.718 1.67 14 Br 12.49% 1 P:y -7.718 1.67 16 Br 11.00% 1 P:y -7.718 1.67 15 Br 10.77% 1 D:xy -5.054 1.40 19 Ru 10.31% 1 P:y -7.718 1.67 17 Br 8.83% 1 D:xy -5.054 1.40 18 Ru 7.49% 1 D:x2-y2 -5.054 1.40 19 Ru 7.21% 1 D:x2-y2 -5.054 1.40 18 Ru 2.77% 1 P:z -7.718 1.67 17 Br 1.39% 1 D:xz -5.054 1.40 19 Ru 1.32% 1 P:y -9.062 1.33 12 O -6.894 2.00 51 A 51.38% 1 P:z -7.718 1.67 16 Br 9.30% 1 P:z -7.718 1.67 15 Br 8.31% 1 D:xz -5.054 1.40 19 Ru 7.15% 1 P:z -7.718 1.67 14 Br 3.06% 1 P:y -7.718 1.67 16 Br 2.75% 1 D:xz -5.054 1.40 18 Ru 2.29% 1 D:yz -5.054 1.40 18 Ru 1.85% 1 P:z -7.718 1.67 17 Br 1.61% 1 D:z2 -5.054 1.40 18 Ru 1.21% 1 D:z2 -5.054 1.40 19 Ru 1.16% 1 P:z -9.062 1.33 12 O -6.853 2.00 52 A 44.84% 1 P:z -7.718 1.67 14 Br 11.10% 1 P:z -7.718 1.67 17 Br 5.81% 1 P:z -7.718 1.67 16 Br 4.09% 1 D:yz -5.054 1.40 19 Ru 4.04% 1 P:z -5.259 0.67 6 C 3.43% 1 P:y -7.718 1.67 14 Br 3.38% 1 D:z2 -5.054 1.40 19 Ru 3.08% 1 P:x -7.718 1.67 14 Br 2.76% 1 P:z -5.259 0.67 7 C 2.05% 1 P:z -7.718 1.67 15 Br 1.89% 1 D:xz -5.054 1.40 18 Ru 1.73% 1 D:yz -5.054 1.40 18 Ru 1.16% 1 D:xy -5.054 1.40 19 Ru -6.135 2.00 53 A 34.12% 1 P:x -7.718 1.67 15 Br 24.11% 1 P:x -7.718 1.67 17 Br 9.65% 1 P:y -7.718 1.67 17 Br 9.00% 1 P:y -7.718 1.67 15 Br 5.27% 1 D:xy -5.054 1.40 18 Ru 3.92% 1 D:xy -5.054 1.40 19 Ru 2.46% 1 D:x2-y2 -5.054 1.40 18 Ru 1.97% 1 D:x2-y2 -5.054 1.40 19 Ru 1.57% 1 D:xz -5.054 1.40 19 Ru -6.071 2.00 54 A 62.60% 1 P:z -7.718 1.67 15 Br 8.16% 1 D:yz -5.054 1.40 18 Ru 6.34% 1 P:z -7.718 1.67 17 Br 5.51% 1 P:y -7.718 1.67 15 Br 3.76% 1 P:z -7.718 1.67 16 Br 2.66% 1 D:z2 -5.054 1.40 18 Ru 1.74% 1 D:xz -5.054 1.40 18 Ru -6.023 2.00 55 A 25.51% 1 P:x -7.718 1.67 15 Br 18.54% 1 P:x -7.718 1.67 17 Br 15.88% 1 P:y -7.718 1.67 17 Br 9.74% 1 P:z -7.718 1.67 17 Br 5.47% 1 D:x2-y2 -5.054 1.40 19 Ru 3.48% 1 P:y -7.718 1.67 15 Br 2.85% 1 D:x2-y2 -5.054 1.40 18 Ru 2.17% 1 D:xy -5.054 1.40 18 Ru 1.98% 1 P:z -7.718 1.67 15 Br 1.97% 1 D:xz -5.054 1.40 19 Ru 1.71% 1 P:x -7.718 1.67 16 Br 1.61% 1 D:z2 -5.054 1.40 19 Ru 1.31% 1 P:z -7.718 1.67 14 Br -6.012 2.00 56 A 38.26% 1 P:z -7.718 1.67 17 Br 19.33% 1 P:x -7.718 1.67 17 Br 6.72% 1 D:yz -5.054 1.40 19 Ru 5.77% 1 D:z2 -5.054 1.40 19 Ru 5.56% 1 P:z -7.718 1.67 15 Br 3.83% 1 D:xy -5.054 1.40 19 Ru 3.64% 1 P:x -7.718 1.67 15 Br 3.28% 1 P:z -7.718 1.67 14 Br 2.75% 1 P:y -7.718 1.67 17 Br 2.62% 1 P:y -7.718 1.67 15 Br 1.23% 1 D:x2-y2 -5.054 1.40 18 Ru -4.132 0.00 57 A 12.50% 1 D:x2-y2 -5.054 1.40 18 Ru 10.92% 1 D:xy -5.054 1.40 18 Ru 6.20% 1 D:x2-y2 -5.054 1.40 19 Ru 5.77% 1 P:x -7.718 1.67 14 Br 5.50% 1 P:y -7.718 1.67 16 Br 4.80% 1 P:x -7.718 1.67 15 Br 4.35% 1 P:y -7.718 1.67 15 Br 3.46% 1 D:yz -5.054 1.40 19 Ru 3.35% 1 D:xy -5.054 1.40 19 Ru 3.33% 1 P:x -5.259 0.67 3 C 3.27% 1 D:yz -5.054 1.40 18 Ru 3.09% 1 P:x -5.259 0.67 2 C 3.01% 1 P:x -0.064 0.00 18 Ru 2.91% 1 P:x -7.718 1.67 16 Br 2.90% 1 P:x -7.718 1.67 17 Br 2.74% 1 S -13.644 2.00 1 C 1.59% 1 P:x -9.062 1.33 10 O 1.47% 1 P:x -9.062 1.33 9 O 1.46% 1 P:x -0.064 0.00 19 Ru 1.30% 1 P:y -7.718 1.67 17 Br 1.16% 1 S -13.644 2.00 5 C 1.09% 1 P:z -7.718 1.67 14 Br 1.01% 2 D:x2-y2 5.217 0.00 18 Ru -3.836 0.00 58 A 11.00% 1 P:y -7.718 1.67 17 Br 10.67% 1 D:yz -5.054 1.40 19 Ru 10.09% 1 P:y -7.718 1.67 14 Br 8.73% 1 D:x2-y2 -5.054 1.40 19 Ru 7.01% 1 D:xy -5.054 1.40 19 Ru 6.22% 1 P:y -7.718 1.67 15 Br 4.97% 1 P:y -7.718 1.67 16 Br 4.72% 1 D:xy -5.054 1.40 18 Ru 3.94% 1 D:x2-y2 -5.054 1.40 18 Ru 3.52% 1 D:xz -5.054 1.40 19 Ru 2.60% 1 P:x -7.718 1.67 17 Br 2.52% 1 P:z -7.718 1.67 17 Br 2.18% 1 D:z2 -5.054 1.40 19 Ru 2.09% 1 S -13.644 2.00 4 C 1.68% 1 D:yz -5.054 1.40 18 Ru 1.40% 1 S -13.644 2.00 5 C 1.30% 1 S -4.246 1.00 19 Ru 1.21% 1 P:z -7.718 1.67 14 Br 1.04% 1 D:z2 -5.054 1.40 18 Ru -3.418 0.00 59 A 15.64% 1 P:y -5.259 0.67 2 C 14.65% 1 P:y -5.259 0.67 3 C 7.06% 1 P:y -9.062 1.33 9 O 6.97% 1 D:z2 -5.054 1.40 18 Ru 6.23% 1 P:y -9.062 1.33 10 O 5.33% 1 P:x -5.259 0.67 3 C 4.27% 1 P:x -5.259 0.67 2 C 3.88% 1 P:x -7.718 1.67 14 Br 3.79% 1 P:y -0.064 0.00 18 Ru 2.79% 1 P:x -7.718 1.67 16 Br 2.39% 1 P:x -9.062 1.33 10 O 1.80% 1 S -13.644 2.00 2 C 1.79% 1 P:x -9.062 1.33 9 O 1.76% 1 S -13.644 2.00 3 C 1.73% 1 P:y -7.718 1.67 16 Br 1.63% 1 S -4.246 1.00 18 Ru 1.55% 1 D:xy -5.054 1.40 19 Ru 1.52% 1 D:z2 -5.054 1.40 19 Ru 1.22% 2 D:z2 5.217 0.00 18 Ru 1.13% 1 D:yz -5.054 1.40 18 Ru 1.07% 1 P:x -5.259 0.67 4 C -1.05% 2 P:y 9.417 0.00 9 O 1.01% 1 P:x -0.064 0.00 18 Ru -3.380 0.00 60 A 14.12% 1 D:z2 -5.054 1.40 19 Ru 6.46% 1 S -13.644 2.00 4 C 4.94% 1 P:z -5.259 0.67 7 C 4.51% 1 P:z -5.259 0.67 5 C 4.35% 1 D:z2 -5.054 1.40 18 Ru 3.93% 1 S -13.644 2.00 5 C 3.82% 1 P:x -5.259 0.67 4 C 3.57% 1 P:x -5.259 0.67 3 C 3.49% 1 D:yz -5.054 1.40 19 Ru 3.32% 1 P:y -7.718 1.67 15 Br 3.02% 1 P:z -0.064 0.00 19 Ru 2.74% 1 D:xy -5.054 1.40 19 Ru 2.70% 1 D:xz -5.054 1.40 19 Ru 2.56% 1 P:x -7.718 1.67 16 Br 2.55% 1 P:y -7.718 1.67 16 Br 2.54% 1 D:x2-y2 -5.054 1.40 19 Ru 2.32% 1 P:x -5.259 0.67 2 C 2.03% 1 P:z -9.062 1.33 12 O 1.94% 1 P:x -9.062 1.33 11 O 1.56% 1 P:x -9.062 1.33 10 O 1.45% 1 P:y -0.064 0.00 19 Ru 1.22% 1 P:x -0.064 0.00 18 Ru 1.16% 1 P:x -0.064 0.00 19 Ru 1.13% 1 S -13.644 2.00 3 C 1.10% 2 D:z2 5.217 0.00 19 Ru 1.09% 1 D:yz -5.054 1.40 18 Ru 1.08% 1 P:y -7.718 1.67 17 Br 1.01% 1 P:x -9.062 1.33 9 O -3.163 0.00 61 A 13.48% 1 P:y -5.259 0.67 3 C 11.44% 1 P:x -5.259 0.67 3 C 10.27% 1 P:y -5.259 0.67 2 C 9.60% 1 P:x -5.259 0.67 2 C 5.63% 1 P:y -9.062 1.33 10 O 5.09% 1 P:y -7.718 1.67 15 Br 4.89% 1 P:x -9.062 1.33 10 O 4.36% 1 P:y -9.062 1.33 9 O 4.03% 1 P:x -9.062 1.33 9 O 3.51% 1 P:z -5.259 0.67 2 C 2.55% 1 P:y -0.064 0.00 18 Ru 2.08% 1 D:xy -5.054 1.40 19 Ru 2.03% 1 D:z2 -5.054 1.40 19 Ru 1.65% 1 P:z -9.062 1.33 9 O 1.49% 1 S -13.644 2.00 5 C 1.48% 1 P:x -0.064 0.00 18 Ru 1.46% 1 P:y -5.259 0.67 1 C 1.42% 1 D:z2 -5.054 1.40 18 Ru 1.10% 1 D:x2-y2 -5.054 1.40 19 Ru -2.596 0.00 62 A 23.55% 1 P:y -5.259 0.67 4 C 11.27% 1 P:z -5.259 0.67 7 C 10.02% 1 P:y -9.062 1.33 11 O 9.85% 1 P:z -5.259 0.67 6 C 6.38% 1 P:y -5.259 0.67 5 C 5.03% 1 P:y -0.064 0.00 19 Ru 3.39% 1 P:z -5.259 0.67 4 C 2.65% 1 P:y -9.062 1.33 12 O 2.40% 1 P:y -7.718 1.67 14 Br 1.97% 1 D:xy -5.054 1.40 19 Ru 1.92% 1 P:y -7.718 1.67 17 Br 1.80% 1 P:z -5.259 0.67 5 C 1.72% 1 P:x -5.259 0.67 5 C 1.64% 1 S -6.532 1.00 25 H 1.59% 1 P:z -9.062 1.33 11 O 1.56% 1 P:x -5.259 0.67 7 C -1.43% 2 P:y 9.417 0.00 11 O -1.30% 2 P:z 4.579 0.00 7 C 1.25% 1 D:yz -5.054 1.40 19 Ru 1.02% 1 D:z2 -5.054 1.40 18 Ru -2.500 0.00 63 A 14.63% 1 D:z2 -5.054 1.40 18 Ru 11.28% 1 P:x -5.259 0.67 3 C 10.15% 1 S -13.644 2.00 1 C 9.19% 1 P:x -5.259 0.67 2 C 5.41% 2 D:z2 5.217 0.00 18 Ru 4.38% 1 P:x -9.062 1.33 9 O 4.30% 1 P:x -9.062 1.33 10 O 3.97% 1 S -13.644 2.00 2 C 3.93% 1 S -13.644 2.00 3 C 3.61% 1 D:xz -5.054 1.40 18 Ru 3.60% 1 D:xy -5.054 1.40 18 Ru 3.22% 1 D:x2-y2 -5.054 1.40 18 Ru 2.63% 1 P:y -5.259 0.67 3 C 1.72% 1 P:y -5.259 0.67 2 C 1.49% 1 P:x -7.718 1.67 14 Br 1.36% 1 P:y -5.259 0.67 5 C 1.22% 2 D:xz 5.217 0.00 18 Ru 1.18% 1 P:y -5.259 0.67 1 C 1.17% 1 P:y -9.062 1.33 10 O 1.11% 2 P:x 4.579 0.00 1 C -2.266 0.00 64 A 58.25% 1 P:z -5.259 0.67 1 C 23.45% 1 P:z -9.062 1.33 13 O -3.60% 2 P:z 9.417 0.00 13 O 3.14% 1 D:xz -5.054 1.40 18 Ru 2.73% 1 P:x -5.259 0.67 1 C 2.70% 1 P:y -5.259 0.67 1 C -1.82% 2 P:z 4.579 0.00 1 C 1.74% 1 P:z -0.064 0.00 18 Ru 1.60% 1 P:x -5.259 0.67 3 C 1.55% 1 P:x -5.259 0.67 2 C 1.16% 1 P:x -9.062 1.33 13 O 1.09% 1 P:y -9.062 1.33 13 O -2.107 0.00 65 A 19.85% 1 P:x -5.259 0.67 4 C 7.52% 1 P:x -9.062 1.33 11 O 7.27% 1 P:y -5.259 0.67 3 C 5.89% 1 P:x -5.259 0.67 2 C 5.60% 1 P:y -5.259 0.67 2 C 5.54% 1 P:x -5.259 0.67 3 C 4.94% 1 P:y -5.259 0.67 5 C 4.50% 1 D:xz -5.054 1.40 19 Ru 4.04% 1 P:z -5.259 0.67 5 C 3.31% 1 D:xy -5.054 1.40 19 Ru 3.03% 1 D:xz -5.054 1.40 18 Ru 2.93% 1 D:yz -5.054 1.40 18 Ru 2.71% 1 P:y -9.062 1.33 10 O 2.20% 1 P:x -9.062 1.33 9 O 2.07% 1 P:y -9.062 1.33 9 O 2.04% 1 P:x -5.259 0.67 5 C 2.00% 1 P:x -9.062 1.33 10 O 1.89% 1 P:y -9.062 1.33 12 O 1.47% 1 P:z -9.062 1.33 12 O 1.44% 1 P:y -5.259 0.67 4 C -1.37% 2 P:x 9.417 0.00 11 O 1.31% 1 D:yz -5.054 1.40 19 Ru 1.13% 1 P:x -0.064 0.00 19 Ru 1.04% 1 P:z -5.259 0.67 1 C -2.092 0.00 66 A 41.75% 1 P:y -5.259 0.67 1 C 16.16% 1 P:y -9.062 1.33 13 O 9.98% 1 P:x -5.259 0.67 1 C 5.05% 1 D:xy -5.054 1.40 18 Ru 4.44% 1 P:z -5.259 0.67 1 C 3.94% 1 P:x -9.062 1.33 13 O 3.49% 1 D:x2-y2 -5.054 1.40 18 Ru 3.09% 1 P:y -5.259 0.67 3 C 3.04% 1 P:y -5.259 0.67 2 C -2.51% 2 P:y 9.417 0.00 13 O 2.28% 1 P:z -5.259 0.67 5 C 1.75% 1 P:z -9.062 1.33 13 O -1.30% 2 P:y 4.579 0.00 1 C 1.18% 1 P:y -9.062 1.33 10 O 1.15% 1 P:y -9.062 1.33 9 O 1.11% 1 P:y -0.064 0.00 18 Ru -2.032 0.00 67 A 15.95% 1 P:x -5.259 0.67 2 C 14.92% 1 P:x -5.259 0.67 3 C 12.19% 1 P:z -5.259 0.67 5 C 7.85% 1 P:x -5.259 0.67 4 C 5.99% 1 P:x -9.062 1.33 9 O 5.44% 1 P:x -9.062 1.33 10 O 4.65% 1 P:z -9.062 1.33 12 O 4.45% 1 D:xz -5.054 1.40 18 Ru 3.37% 1 D:xz -5.054 1.40 19 Ru 2.95% 1 P:x -9.062 1.33 11 O 2.58% 1 P:y -5.259 0.67 2 C 1.90% 1 P:y -5.259 0.67 3 C 1.84% 1 P:y -5.259 0.67 5 C 1.64% 1 D:yz -5.054 1.40 19 Ru 1.57% 2 D:xz 5.217 0.00 18 Ru 1.29% 1 P:z -5.259 0.67 2 C 1.13% 1 D:z2 -5.054 1.40 19 Ru 1.02% 1 D:x2-y2 -5.054 1.40 18 Ru -1.952 0.00 68 A 27.10% 1 P:z -5.259 0.67 5 C 11.00% 1 P:x -5.259 0.67 4 C 10.75% 1 P:z -9.062 1.33 12 O 4.82% 1 P:x -5.259 0.67 3 C 4.49% 1 P:x -5.259 0.67 2 C 4.34% 1 P:x -9.062 1.33 11 O 4.30% 1 P:y -5.259 0.67 3 C 3.86% 1 D:z2 -5.054 1.40 19 Ru 3.37% 1 S -13.644 2.00 4 C 2.99% 1 S -13.644 2.00 5 C 2.02% 1 P:y -5.259 0.67 4 C 1.74% 1 P:x -9.062 1.33 10 O 1.65% 1 D:xz -5.054 1.40 18 Ru 1.63% 1 P:x -9.062 1.33 9 O 1.61% 1 D:xy -5.054 1.40 19 Ru 1.57% 1 P:y -9.062 1.33 10 O 1.56% 1 P:y -5.259 0.67 5 C 1.55% 1 D:yz -5.054 1.40 19 Ru -1.53% 2 P:z 9.417 0.00 12 O 1.34% 1 P:y -5.259 0.67 2 C -1.34% 2 P:z 4.579 0.00 5 C -1.896 0.00 69 A 21.60% 1 P:y -5.259 0.67 2 C 16.02% 1 P:y -5.259 0.67 3 C 8.48% 1 P:x -5.259 0.67 4 C 8.00% 1 P:y -9.062 1.33 9 O 5.69% 1 P:y -9.062 1.33 10 O 5.50% 1 D:yz -5.054 1.40 18 Ru 4.22% 1 P:z -5.259 0.67 5 C 3.25% 1 P:x -9.062 1.33 11 O 3.16% 1 P:x -5.259 0.67 3 C 2.89% 1 P:x -5.259 0.67 2 C 2.70% 1 P:z -5.259 0.67 2 C 2.10% 1 P:z -5.259 0.67 7 C 1.72% 1 P:z -9.062 1.33 12 O 1.57% 1 D:z2 -5.054 1.40 18 Ru 1.38% 1 D:xy -5.054 1.40 19 Ru 1.38% 1 P:z -5.259 0.67 6 C 1.33% 2 D:yz 5.217 0.00 18 Ru -1.28% 2 P:y 9.417 0.00 9 O 1.12% 1 P:x -9.062 1.33 10 O 1.08% 1 D:xy -5.054 1.40 18 Ru 1.08% 1 P:x -9.062 1.33 9 O -1.870 0.00 70 A 32.82% 1 P:y -5.259 0.67 5 C 12.99% 1 P:y -9.062 1.33 12 O 7.40% 1 P:x -5.259 0.67 4 C 6.67% 1 P:x -5.259 0.67 5 C 5.85% 1 P:z -5.259 0.67 6 C 5.74% 1 P:z -5.259 0.67 5 C 5.26% 1 P:z -5.259 0.67 7 C 4.06% 1 D:x2-y2 -5.054 1.40 19 Ru 3.59% 1 D:xz -5.054 1.40 19 Ru 3.12% 1 P:y -5.259 0.67 4 C 2.85% 1 P:x -9.062 1.33 11 O 2.17% 1 P:x -9.062 1.33 12 O 2.16% 1 P:z -9.062 1.33 12 O -2.10% 2 P:y 9.417 0.00 12 O 1.71% 1 P:z -5.259 0.67 4 C -1.53% 2 P:z 4.579 0.00 7 C -1.50% 2 P:y 4.579 0.00 5 C 1.13% 1 P:y -9.062 1.33 11 O 1.08% 1 D:xy -5.054 1.40 19 Ru -1.490 0.00 71 A 22.58% 1 P:y -5.259 0.67 4 C 18.49% 1 P:z -5.259 0.67 6 C 18.47% 1 P:z -5.259 0.67 7 C 8.41% 1 P:y -9.062 1.33 11 O 5.84% 1 D:z2 -5.054 1.40 19 Ru 3.35% 1 D:yz -5.054 1.40 19 Ru -3.09% 2 P:z 4.579 0.00 7 C 3.05% 1 P:z -5.259 0.67 4 C 2.80% 1 S -6.532 1.00 25 H 2.49% 1 P:x -5.259 0.67 7 C 1.98% 1 P:x -5.259 0.67 6 C 1.81% 1 P:y -5.259 0.67 6 C -1.47% 2 P:y 9.417 0.00 11 O -1.22% 2 P:z 4.579 0.00 6 C 1.07% 1 P:z -9.062 1.33 11 O 1.06% 1 S -6.532 1.00 24 H -1.01% 2 P:y 4.579 0.00 4 C -0.306 0.00 72 A 25.66% 2 S 0.970 0.00 18 Ru 19.10% 2 S 0.970 0.00 19 Ru 13.98% 2 S 2.395 0.00 25 H 8.19% 2 S 2.395 0.00 23 H 6.64% 1 S -6.532 1.00 25 H 6.55% 2 S 2.395 0.00 22 H 4.56% 1 S -4.246 1.00 19 Ru 3.43% 1 S -4.246 1.00 18 Ru 3.14% 2 S 2.395 0.00 21 H 3.12% 1 S -6.532 1.00 23 H -2.18% 2 S 11.729 0.00 8 C 2.13% 1 S -6.532 1.00 22 H -2.02% 2 S 11.729 0.00 6 C 1.69% 1 P:z -5.259 0.67 3 C -1.10% 2 S 2.395 0.00 20 H -0.009 0.00 73 A 57.29% 2 S 0.970 0.00 18 Ru 12.55% 2 S 2.395 0.00 25 H 11.29% 2 S 2.395 0.00 23 H 7.86% 1 S -4.246 1.00 18 Ru 7.81% 2 S 0.970 0.00 19 Ru 7.14% 1 S -6.532 1.00 23 H 6.68% 1 S -6.532 1.00 25 H -3.49% 2 P:y 4.579 0.00 7 C -1.79% 2 S 11.729 0.00 8 C -1.53% 2 S 2.395 0.00 21 H -1.48% 2 P:x 4.579 0.00 8 C -1.33% 2 P:y 4.579 0.00 6 C -1.20% 2 S 6.733 0.00 15 Br -1.14% 1 P:y -5.259 0.67 7 C 1.12% 2 P:x 4.579 0.00 6 C -1.05% 2 P:y 3.833 0.00 14 Br 0.253 0.00 74 A 28.78% 1 S -6.532 1.00 21 H 23.08% 2 S 2.395 0.00 21 H 22.42% 1 S -6.532 1.00 22 H -17.53% 2 P:x 4.579 0.00 6 C 14.20% 2 S 2.395 0.00 22 H 12.18% 2 S 2.395 0.00 25 H 10.28% 1 S -6.532 1.00 25 H -7.69% 2 P:x 4.579 0.00 7 C -6.02% 2 P:x 4.579 0.00 8 C 5.14% 1 S -6.532 1.00 23 H 4.00% 2 S 0.970 0.00 19 Ru 3.48% 2 S 2.395 0.00 23 H -3.30% 2 P:y 4.579 0.00 7 C 3.12% 1 S -6.532 1.00 20 H -2.52% 2 P:y 4.579 0.00 8 C 2.01% 2 S 2.395 0.00 24 H -1.82% 2 P:z 4.579 0.00 6 C 1.67% 2 P:x 4.579 0.00 5 C 1.53% 2 S 2.395 0.00 20 H -1.30% 2 S 11.729 0.00 7 C -1.21% 2 P:z 3.833 0.00 17 Br 1.01% 2 P:x 3.833 0.00 14 Br 0.498 0.00 75 A 59.86% 2 S 0.970 0.00 19 Ru 12.20% 2 S 2.395 0.00 25 H 7.69% 1 S -4.246 1.00 19 Ru 7.02% 2 S 2.395 0.00 22 H 6.42% 2 S 2.395 0.00 23 H 6.41% 1 S -6.532 1.00 25 H 5.03% 1 S -6.532 1.00 23 H 4.80% 1 S -6.532 1.00 22 H -3.55% 2 P:x 4.579 0.00 7 C 3.10% 1 S -6.532 1.00 21 H -2.93% 2 P:z 4.579 0.00 8 C -2.07% 1 P:z -0.064 0.00 19 Ru -1.88% 2 S 6.733 0.00 17 Br -1.47% 2 P:y 4.579 0.00 8 C -1.22% 2 S 11.729 0.00 8 C 1.17% 2 P:z 4.579 0.00 2 C -1.13% 1 S -4.246 1.00 18 Ru -1.12% 2 P:x 4.579 0.00 5 C 1.03% 3 S 12.637 0.00 19 Ru 0.748 0.00 76 A 18.65% 1 S -6.532 1.00 22 H 17.06% 2 S 2.395 0.00 22 H 14.35% 2 S 2.395 0.00 20 H 10.36% 1 S -6.532 1.00 20 H 7.33% 2 S 2.395 0.00 21 H 7.29% 1 S -6.532 1.00 21 H -5.86% 2 P:z 4.579 0.00 6 C 5.83% 2 S 2.395 0.00 25 H 5.66% 2 S 0.970 0.00 18 Ru 5.22% 2 S 2.395 0.00 24 H 4.88% 1 S -6.532 1.00 25 H -4.35% 2 P:y 4.579 0.00 7 C -4.21% 2 P:x 4.579 0.00 7 C -3.77% 2 P:y 4.579 0.00 6 C -3.63% 2 S 11.729 0.00 6 C -3.51% 2 P:y 4.579 0.00 8 C 2.99% 1 S -6.532 1.00 23 H -2.78% 1 P:z -0.064 0.00 19 Ru 2.45% 2 P:z 4.579 0.00 2 C 2.34% 2 S 2.395 0.00 23 H -2.17% 2 S 11.729 0.00 7 C 2.11% 1 P:z -5.259 0.67 3 C 1.97% 1 P:z -5.259 0.67 2 C 1.85% 2 P:z 4.579 0.00 3 C 1.84% 2 P:x 4.579 0.00 6 C 1.63% 1 S -6.532 1.00 24 H 1.56% 1 P:z -5.259 0.67 6 C -1.37% 2 P:y 3.833 0.00 14 Br 1.36% 1 S -13.644 2.00 6 C 1.30% 2 P:z 3.833 0.00 14 Br -1.29% 1 P:y -5.259 0.67 8 C -1.23% 1 P:y -5.259 0.67 7 C 1.11% 2 P:y 4.579 0.00 3 C 1.10% 1 S -13.644 2.00 8 C Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000418 0.000435 0.000084 2 C -0.000167 0.000284 -0.000965 3 O 0.000268 -0.000233 0.000924 4 Br -0.000513 -0.000098 0.000075 5 Ru 0.000707 -0.000588 -0.000154 6 Ru -0.000808 -0.000122 -0.000358 7 Br -0.000086 0.000164 0.000016 8 O -0.000112 -0.000042 -0.000554 9 C 0.000141 0.000127 0.000431 10 Br -0.000006 0.000086 0.000141 11 H -0.000003 -0.000167 0.000105 12 O 0.000079 -0.000231 0.000256 13 O 0.000505 0.000323 0.000037 14 C 0.000132 0.000333 -0.000278 15 C -0.000549 0.000046 -0.000203 16 O 0.000270 -0.000258 -0.000066 17 C 0.000466 0.000556 0.000457 18 C -0.000348 -0.000273 -0.000093 19 C 0.000362 0.000056 -0.000253 20 H 0.000078 -0.000149 0.000218 21 Br 0.000222 -0.000211 -0.000065 22 H -0.000133 -0.000271 -0.000109 23 H 0.000009 0.000017 0.000168 24 H -0.000074 0.000143 0.000197 25 H -0.000021 0.000073 -0.000012 ---------------------------------------- ======================================================================= Electrostatic potential at the Nuclei due to electrons and other nuclei ======================================================================= Atom Potential ---- --------- 1) C 14.60208788 2) C 14.60134510 3) O 22.22482193 4) Br 179.85108776 5) Ru 248.96813114 6) Ru 248.98075785 7) Br 179.88961377 8) O 22.22337078 9) C 14.59931757 10) Br 179.85211550 11) H 1.07002035 12) O 22.24334298 13) O 22.24629507 14) C 14.60564797 15) C 14.61030700 16) O 22.23998242 17) C 14.69809570 18) C 14.68012053 19) C 14.71106064 20) H 1.07465578 21) Br 179.89111308 22) H 1.07079653 23) H 1.09104746 24) H 1.09202104 25) H 1.08298429 Mulliken charges used for AMS results%charges... ===================== CALCULATION RESULTS ===================== Energy (hartree) -5.40547500 Gradients (hartree/bohr) Index Atom d/dx d/dy d/dz 1 C -0.0002213489 0.0002300384 0.0000444554 2 C -0.0000885454 0.0001500876 -0.0005107555 3 O 0.0001420301 -0.0001232400 0.0004887276 4 Br -0.0002715853 -0.0000520011 0.0000395183 5 Ru 0.0003740099 -0.0003109519 -0.0000813867 6 Ru -0.0004274521 -0.0000645336 -0.0001892792 7 Br -0.0000453881 0.0000865663 0.0000086388 8 O -0.0000593537 -0.0000221272 -0.0002933796 9 C 0.0000743780 0.0000672170 0.0002281325 10 Br -0.0000029768 0.0000455047 0.0000747699 11 H -0.0000017241 -0.0000882106 0.0000555788 12 O 0.0000417324 -0.0001222262 0.0001354072 13 O 0.0002672243 0.0001711679 0.0000197099 14 C 0.0000698708 0.0001762049 -0.0001472566 15 C -0.0002907586 0.0000244218 -0.0001073182 16 O 0.0001430761 -0.0001366482 -0.0000346987 17 C 0.0002464396 0.0002942903 0.0002418670 18 C -0.0001839953 -0.0001444611 -0.0000490118 19 C 0.0001914042 0.0000297425 -0.0001339143 20 H 0.0000414951 -0.0000785946 0.0001154794 21 Br 0.0001173157 -0.0001116711 -0.0000345536 22 H -0.0000705399 -0.0001433904 -0.0000576263 23 H 0.0000047853 0.0000088132 0.0000891355 24 H -0.0000392273 0.0000756317 0.0001043382 25 H -0.0000108661 0.0000383698 -0.0000065780 -------------- Atomic charges -------------- Index Atom Charge 1 C 0.2852 2 C 0.3482 3 O -0.3023 4 Br -0.2212 5 Ru 0.5219 6 Ru 0.4814 7 Br -0.3399 8 O -0.3148 9 C 0.3328 10 Br -0.2332 11 H -0.0938 12 O -0.3427 13 O -0.3554 14 C 0.3145 15 C 0.2787 16 O -0.3354 17 C 0.3040 18 C 0.3025 19 C 0.4053 20 H -0.1174 21 Br -0.3675 22 H -0.1625 23 H -0.1635 24 H -0.0914 25 H -0.1336 Dipole moment vector (Debye): -0.38378223 2.21652733 -2.54410400 magnitude (Debye): 3.39598990 AMS application finished. Exiting. NORMAL TERMINATION Total cpu time: 3656.17 Total system time: 113.11 Total elapsed time: 3781.97