Parallel Execution: Process Information ============================================================================== Rank Node Name NodeID MyNodeRank NodeMaster 0 h4 0 0 0 1 h4 0 1 -1 2 h4 0 2 -1 3 h4 0 3 -1 4 h4 0 4 -1 5 h4 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: Jul19-2021 15:18:18 Nodes: 1 Procs: 6 AMS jobname: ams AMS jobid : 535841462 Start directory: /home/aram/jobs/LAPTOP-HA2LUPVJC/ADF_DATA/Ru/2nd_calculation_from_aram/propene_top_H_HBr-3/tmp.aram.2409261.0.noindex/ Results directory: /home/aram/jobs/LAPTOP-HA2LUPVJC/ADF_DATA/Ru/2nd_calculation_from_aram/propene_top_H_HBr-3/propene_top_H_HBr-3.results/ Scratch directory: /tmp/amstmp_ams_kid0.535841462/ Communication costs MPI_COMM_WORLD: 1.423 usec per message, 0.0072 usec per 8-byte item Communication costs for intra-node: 1.381 usec per message, 0.0070 usec per 8-byte item RNG seed: -457079369 -1619037481 1725196303 1771591150 -155774939 -896156968 -419571421 479664420 ******************************************************************** * ADF 2020.101 RunTime: Jul19-2021 15:18:19 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 0.000270000000 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 -3.58257079 -4.37648061 3.69659914 2 C -1.23596045 -4.00083805 5.25312068 3 O -0.83328132 -4.25730998 6.29442844 4 Br 0.54236491 -2.47139165 2.95695036 5 Ru -1.87216839 -3.58071765 3.40243560 6 Ru -0.28195451 0.03118878 3.93689555 7 Br -0.93489295 -5.89608675 2.67031772 8 O -2.38970033 -3.13247147 0.33585846 9 C -2.24544520 -3.26015573 1.46516436 10 Br -2.71165290 -1.15009956 4.22802878 11 Br -4.64610783 -0.23800357 1.11892699 12 O 0.39030737 -0.85778034 6.79723655 13 O 2.40372764 1.44031411 3.68080936 14 C 0.14455475 -0.53339872 5.71656155 15 C 1.38375454 0.89497699 3.77602905 16 O -4.61472715 -4.86387156 3.86890812 17 C -0.74544630 0.34293799 1.53385242 18 C -1.19634689 1.47813420 2.14869383 19 H -0.58494954 2.37562785 2.20193957 20 H -2.24161067 1.58402824 2.42733683 21 H -0.86777026 1.35932818 4.60993246 22 C 0.65496367 0.26722967 0.89767620 23 H -1.42413999 -0.47439301 1.31321314 24 H -3.94888790 -0.56690102 2.38107129 25 H 1.34918226 0.84984123 1.48506391 26 H 0.61548220 0.66032122 -0.10747068 27 H 0.98233223 -0.76156760 0.86928582 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 11 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 0.000161 -0.000301 -0.000028 2 C -0.000100 -0.000122 -0.000349 3 O 0.000188 -0.000064 0.000385 4 Br 0.001687 0.005015 -0.004502 5 Ru -0.000297 0.000378 0.000255 6 Ru 0.004716 -0.004232 -0.010138 7 Br 0.000006 0.000229 0.000024 8 O -0.000181 -0.000235 0.000025 9 C -0.000009 0.000108 -0.000248 10 Br -0.000028 0.000409 -0.000278 11 Br 0.000039 0.000158 0.000071 12 O 0.000536 -0.000234 -0.001961 13 O -0.003386 -0.001651 -0.002400 14 C -0.002220 0.001825 0.001893 15 C 0.005061 0.001424 -0.008853 16 O -0.000195 0.000053 0.000012 17 C -0.037015 -0.005641 0.012909 18 C 0.008443 0.006173 -0.005564 19 H -0.001297 -0.000117 0.000615 20 H 0.000186 -0.000627 0.000515 21 H -0.000547 0.000509 0.000798 22 C 0.040566 0.001721 -0.013325 23 H 0.005342 -0.000917 -0.001295 24 H 0.000094 -0.000105 0.000492 25 H -0.013098 -0.008927 0.005309 26 H -0.000145 -0.006913 0.021921 27 H -0.008508 0.012084 0.003717 ---------------------------------------- Mulliken charges used for AMS results%charges... ---------------------------------------------------------------------- Geometry Convergence after Step 1 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.63068283 Hartree energy change -5.63068283 0.00027000 F constrained gradient max 0.04057644 0.00100000 F constrained gradient rms 0.00781320 0.00066667 F gradient max 0.04057615 gradient rms 0.00781320 cart. step max 0.17595032 0.01000000 F cart. step rms 0.04179861 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.59160760 -4.37596109 3.69586422 2 C -1.26344083 -4.00541268 5.28051490 3 O -0.87611589 -4.25902785 6.32813666 4 Br 0.55143963 -2.49269573 3.00653720 5 Ru -1.87300006 -3.59171698 3.41950398 6 Ru -0.27345607 0.02397642 3.95443793 7 Br -0.93784286 -5.91551152 2.71137440 8 O -2.34458113 -3.15124658 0.34453421 9 C -2.21824193 -3.27653912 1.47626584 10 Br -2.70790830 -1.15327678 4.22559537 11 Br -4.60571244 -0.23693603 1.09478816 12 O 0.37127212 -0.87456979 6.81918915 13 O 2.42113999 1.43260452 3.80957876 14 C 0.14066709 -0.54781747 5.73518871 15 C 1.39638121 0.88700613 3.85751409 16 O -4.62820318 -4.85744319 3.85739874 17 C -0.72649097 0.35330528 1.53386367 18 C -1.17867199 1.47630182 2.17184848 19 H -0.57649736 2.38072201 2.22078870 20 H -2.22112197 1.56754538 2.46599281 21 H -0.86612064 1.34847631 4.62750889 22 C 0.62030827 0.29917706 0.79910637 23 H -1.40930433 -0.46612922 1.32857451 24 H -3.92279444 -0.56557894 2.36480917 25 H 1.37005652 0.89499352 1.30911359 26 H 0.49006532 0.69615216 -0.20881845 27 H 0.96883807 -0.72793644 0.72965546 Total System Charge 0.00000 Bonding info available! *** GOStep2 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000247 0.000072 0.000334 2 C 0.000158 0.000001 0.000264 3 O -0.000043 -0.000014 -0.000232 4 Br 0.000783 0.001784 -0.000609 5 Ru -0.000138 -0.000300 -0.000378 6 Ru -0.001401 -0.003670 -0.011831 7 Br 0.000023 0.000076 0.000018 8 O 0.000012 -0.000325 0.000022 9 C -0.000270 -0.000004 -0.000209 10 Br 0.000656 0.000375 0.000310 11 Br 0.000161 0.000265 0.000161 12 O -0.000204 -0.001222 0.000943 13 O 0.001872 0.001213 -0.001704 14 C 0.002084 0.003701 -0.000970 15 C 0.000460 -0.001807 0.002870 16 O 0.000145 -0.000020 -0.000115 17 C -0.029491 -0.005021 0.016387 18 C 0.005261 0.005940 -0.005035 19 H -0.000834 -0.000130 0.000916 20 H -0.000445 -0.000386 -0.000184 21 H -0.000257 0.000367 0.000935 22 C 0.028208 0.003002 -0.011511 23 H 0.004500 -0.000975 -0.002068 24 H 0.000138 0.000013 0.000426 25 H -0.007957 -0.007451 -0.000272 26 H 0.001140 -0.001733 0.009786 27 H -0.004316 0.006249 0.001745 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.46774E-02, dE(actual): -0.41009E-02, Trust radius: 0.400000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 2 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.63478374 Hartree energy change -0.00410092 0.00027000 F constrained gradient max 0.02949009 0.00100000 F constrained gradient rms 0.00577306 0.00066667 F gradient max 0.02949019 gradient rms 0.00577306 cart. step max 0.13450303 0.01000000 F cart. step rms 0.03007408 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.60065295 -4.36211453 3.67133028 2 C -1.29238087 -4.01581383 5.29298290 3 O -0.92218195 -4.27619390 6.34526336 4 Br 0.56232870 -2.50114074 3.04972342 5 Ru -1.87284937 -3.58801848 3.42596070 6 Ru -0.26185785 0.02295719 3.98251012 7 Br -0.94487070 -5.91340949 2.71339624 8 O -2.29891440 -3.11135401 0.34967490 9 C -2.18805515 -3.25146533 1.48134033 10 Br -2.70300091 -1.14820080 4.23095971 11 Br -4.58185290 -0.27119551 1.07654223 12 O 0.38750477 -0.86957827 6.84768896 13 O 2.42646094 1.43678043 3.83346324 14 C 0.14348596 -0.54993639 5.76529370 15 C 1.40235703 0.89261526 3.87706688 16 O -4.64445871 -4.83380421 3.81500239 17 C -0.70690200 0.34692766 1.54487386 18 C -1.16995857 1.45909056 2.19593951 19 H -0.58108285 2.37345113 2.23095974 20 H -2.20915935 1.53423744 2.50469267 21 H -0.85729942 1.35074089 4.64481396 22 C 0.59132434 0.30413459 0.75197818 23 H -1.39257704 -0.47899201 1.36907897 24 H -3.90357355 -0.57582134 2.35514984 25 H 1.35720273 0.96055003 1.17461056 26 H 0.38513116 0.64312146 -0.27430709 27 H 0.98488914 -0.71510662 0.70287591 Total System Charge 0.00000 Bonding info available! *** GOStep3 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.000268 -0.000118 -0.000149 2 C 0.000186 0.000260 -0.000083 3 O 0.000046 -0.000118 0.000178 4 Br 0.000295 0.000745 0.000172 5 Ru 0.000034 -0.000302 0.000047 6 Ru 0.001743 -0.002946 -0.005670 7 Br -0.000030 -0.000022 -0.000027 8 O -0.000247 -0.000034 -0.000213 9 C -0.000048 0.000567 0.000186 10 Br 0.000448 0.000455 -0.000459 11 Br 0.000186 0.000032 -0.000034 12 O 0.000603 0.000370 -0.001802 13 O -0.002077 -0.001885 0.000294 14 C -0.000978 0.000515 0.001745 15 C 0.002277 0.002167 -0.000117 16 O -0.000380 0.000021 0.000074 17 C -0.014127 -0.002552 0.012713 18 C 0.000471 0.003559 -0.003516 19 H 0.000022 -0.000418 0.000575 20 H -0.000682 0.000042 -0.000145 21 H -0.000376 0.000331 0.000256 22 C 0.010921 0.000913 -0.004817 23 H 0.002074 -0.000996 -0.001153 24 H 0.000303 -0.000005 0.000555 25 H -0.000182 -0.002422 0.000725 26 H 0.000039 0.001867 0.000579 27 H -0.000789 -0.000027 0.000084 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.11497E-02, dE(actual): -0.15377E-02, Trust radius: 0.400000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 3 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.63632146 Hartree energy change -0.00153771 0.00027000 F constrained gradient max 0.01412102 0.00100000 F constrained gradient rms 0.00278328 0.00066667 F gradient max 0.01412118 gradient rms 0.00278328 cart. step max 0.12203173 0.01000000 F cart. step rms 0.02666976 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.60857242 -4.35209317 3.65442236 2 C -1.31396276 -4.02136406 5.29729177 3 O -0.95355185 -4.28432466 6.35219790 4 Br 0.56575855 -2.50645582 3.06923845 5 Ru -1.87512320 -3.58571142 3.42637755 6 Ru -0.24951662 0.02283745 4.00023528 7 Br -0.95006400 -5.91445663 2.72093426 8 O -2.25744963 -3.10873058 0.34492865 9 C -2.16661162 -3.24999137 1.47809680 10 Br -2.69705829 -1.14284999 4.23043827 11 Br -4.60422377 -0.28464796 1.08556028 12 O 0.36495951 -0.88177203 6.87067847 13 O 2.43118369 1.45121265 3.84559256 14 C 0.14804731 -0.55853491 5.78257854 15 C 1.41522957 0.88890084 3.88937417 16 O -4.65385203 -4.82314332 3.78735374 17 C -0.68493388 0.35008888 1.54712270 18 C -1.15268318 1.45212824 2.21352018 19 H -0.57373423 2.37375379 2.23782135 20 H -2.18809214 1.51584397 2.53497283 21 H -0.84055869 1.35342921 4.65888307 22 C 0.57459972 0.31225405 0.72077763 23 H -1.37417620 -0.47956741 1.39894960 24 H -3.90710791 -0.57800192 2.35674262 25 H 1.32198439 1.04570240 1.05257884 26 H 0.31123099 0.55480514 -0.32399360 27 H 1.02733491 -0.68685017 0.72619124 Total System Charge 0.00000 Bonding info available! *** GOStep4 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000478 0.000173 -0.000211 2 C 0.000141 -0.000686 0.000049 3 O -0.000026 0.000317 -0.000140 4 Br -0.000098 0.000480 0.000514 5 Ru 0.000376 0.000304 0.000305 6 Ru -0.001283 0.000436 -0.002214 7 Br -0.000030 0.000036 -0.000007 8 O 0.000240 0.000099 0.000525 9 C -0.000429 -0.000383 -0.000489 10 Br 0.000331 0.000186 -0.000778 11 Br -0.000425 0.000109 -0.000170 12 O -0.000317 -0.000283 0.001877 13 O 0.001880 0.002242 0.000942 14 C 0.001442 0.000122 -0.002000 15 C -0.001566 -0.003617 -0.001000 16 O 0.000386 0.000005 0.000004 17 C 0.001772 -0.000950 0.005546 18 C -0.002950 0.001154 -0.001506 19 H 0.000571 -0.000397 0.000044 20 H -0.000194 0.000373 -0.000100 21 H -0.000756 0.000130 -0.000321 22 C -0.002695 -0.000831 0.001385 23 H 0.000269 -0.000220 0.000324 24 H 0.000433 -0.000044 0.000710 25 H 0.003360 0.001109 0.000401 26 H -0.000826 0.002431 -0.003278 27 H 0.000873 -0.002296 -0.000412 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.53318E-03, dE(actual): -0.61987E-03, Trust radius: 0.400000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 4 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.63694133 Hartree energy change -0.00061987 0.00027000 F constrained gradient max 0.00553871 0.00100000 F constrained gradient rms 0.00132296 0.00066667 F gradient max 0.00553855 gradient rms 0.00132296 cart. step max 0.07217487 0.01000000 F cart. step rms 0.01719057 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.61340795 -4.34781673 3.65147353 2 C -1.32212532 -4.02063486 5.29786143 3 O -0.96408826 -4.29210495 6.35149878 4 Br 0.56389329 -2.50734287 3.07278406 5 Ru -1.87906861 -3.58270355 3.42631347 6 Ru -0.24641116 0.02286742 4.00850075 7 Br -0.95587985 -5.91163875 2.71888083 8 O -2.25718647 -3.09871604 0.34504713 9 C -2.16553956 -3.24234471 1.47810172 10 Br -2.69712204 -1.13950190 4.23318114 11 Br -4.57226683 -0.29977942 1.06382135 12 O 0.37547326 -0.88795270 6.87484703 13 O 2.43984736 1.43739605 3.83996781 14 C 0.14970963 -0.56265834 5.78988350 15 C 1.41562696 0.89312453 3.89161947 16 O -4.66037602 -4.81591702 3.78259279 17 C -0.68218411 0.35187116 1.54830171 18 C -1.15124236 1.44831328 2.22313198 19 H -0.57910930 2.37452129 2.24310509 20 H -2.18478845 1.50489716 2.55075469 21 H -0.83243571 1.35403179 4.66936074 22 C 0.56528157 0.31856125 0.71467995 23 H -1.37019349 -0.48138863 1.41225496 24 H -3.89201931 -0.58367754 2.34596487 25 H 1.27918486 1.10520260 0.99287156 26 H 0.28237125 0.48263026 -0.33924711 27 H 1.06311284 -0.65677759 0.77131226 Total System Charge 0.00000 Bonding info available! *** GOStep5 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.000087 -0.000112 -0.000062 2 C 0.000043 0.000502 0.000037 3 O 0.000058 -0.000269 -0.000030 4 Br -0.000181 0.000194 0.000415 5 Ru -0.000125 -0.000221 0.000150 6 Ru 0.000449 -0.001827 -0.001596 7 Br -0.000003 0.000033 -0.000042 8 O -0.000264 0.000289 -0.000543 9 C 0.000251 0.000069 0.000615 10 Br 0.000251 0.000385 -0.000841 11 Br -0.000035 -0.000081 -0.000125 12 O 0.000007 0.000506 -0.000797 13 O -0.000130 -0.001331 0.001004 14 C -0.000209 -0.000984 0.001054 15 C -0.000974 0.002284 -0.001439 16 O -0.000078 0.000030 0.000012 17 C 0.007280 -0.000052 0.001845 18 C -0.003279 0.000093 -0.000424 19 H 0.000609 -0.000200 -0.000057 20 H 0.000062 0.000333 -0.000195 21 H -0.000065 0.000193 -0.000372 22 C -0.005859 -0.001090 0.002756 23 H -0.000668 -0.000178 0.000997 24 H 0.000357 -0.000057 0.000573 25 H 0.002291 0.001313 -0.000152 26 H -0.000555 0.001572 -0.002392 27 H 0.000681 -0.001395 -0.000392 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.16620E-03, dE(actual): -0.20319E-03, Trust radius: 0.400000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 5 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.63714452 Hartree energy change -0.00020319 0.00027000 T constrained gradient max 0.00729123 0.00100000 F constrained gradient rms 0.00137813 0.00066667 F gradient max 0.00729138 gradient rms 0.00137813 cart. step max 0.06694776 0.01000000 F cart. step rms 0.01358364 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.61747416 -4.34630004 3.65075889 2 C -1.32532912 -4.02277797 5.29425452 3 O -0.96730184 -4.29364265 6.34807014 4 Br 0.55973890 -2.50739716 3.06741721 5 Ru -1.88301585 -3.58214071 3.42361081 6 Ru -0.24498794 0.02300574 4.01012170 7 Br -0.96158765 -5.91185417 2.71626385 8 O -2.25741191 -3.10419508 0.34127981 9 C -2.16909146 -3.24472202 1.47480954 10 Br -2.69687972 -1.13914823 4.23606462 11 Br -4.56996540 -0.29650383 1.06516277 12 O 0.38025279 -0.89618261 6.87295095 13 O 2.43615551 1.44567000 3.83020652 14 C 0.15147410 -0.56671552 5.78983706 15 C 1.41898940 0.88967542 3.88991262 16 O -4.66447752 -4.81413863 3.78294510 17 C -0.68203665 0.35467641 1.54503189 18 C -1.14945363 1.44789157 2.22581329 19 H -0.58113207 2.37646454 2.24479374 20 H -2.18207546 1.50096599 2.55666348 21 H -0.82540846 1.35393887 4.67572467 22 C 0.56793431 0.32252266 0.71743612 23 H -1.36785658 -0.48064300 1.41117257 24 H -3.89210857 -0.58322366 2.34768837 25 H 1.24627304 1.14973882 0.95740054 26 H 0.28494256 0.41568250 -0.34283343 27 H 1.10088958 -0.62818605 0.82630813 Total System Charge 0.00000 Bonding info available! *** GOStep6 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.000295 -0.000103 0.000042 2 C -0.000029 -0.000092 -0.000182 3 O 0.000077 -0.000047 0.000118 4 Br -0.000187 0.000268 0.000263 5 Ru -0.000192 0.000376 -0.000051 6 Ru -0.000200 0.000051 -0.002340 7 Br -0.000007 0.000067 0.000001 8 O -0.000029 0.000240 0.000189 9 C 0.000047 -0.000267 -0.000111 10 Br 0.000302 0.000170 -0.000631 11 Br 0.000006 -0.000025 -0.000034 12 O 0.000231 0.000339 -0.000800 13 O -0.001514 -0.000511 0.000645 14 C -0.000623 -0.000797 0.001353 15 C 0.001209 0.000344 -0.000879 16 O -0.000219 -0.000042 0.000004 17 C 0.007260 0.000180 0.000340 18 C -0.002216 -0.000215 0.000243 19 H 0.000294 0.000053 -0.000149 20 H 0.000252 0.000194 -0.000159 21 H -0.000073 -0.000096 -0.000133 22 C -0.004628 -0.001016 0.001979 23 H -0.000693 -0.000060 0.000999 24 H 0.000279 -0.000076 0.000443 25 H 0.000417 0.000408 -0.000430 26 H -0.000045 0.000597 -0.000366 27 H -0.000016 0.000063 -0.000355 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.10217E-03, dE(actual): -0.14038E-03, Trust radius: 0.400000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 6 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.63728491 Hartree energy change -0.00014038 0.00027000 T constrained gradient max 0.00727307 0.00100000 F constrained gradient rms 0.00112867 0.00066667 F gradient max 0.00727309 gradient rms 0.00112867 cart. step max 0.04432732 0.01000000 F cart. step rms 0.00973194 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.61882024 -4.34618956 3.65436576 2 C -1.32220113 -4.02141079 5.29115166 3 O -0.96151224 -4.29210726 6.34401988 4 Br 0.55610717 -2.50628062 3.05795628 5 Ru -1.88500182 -3.58227403 3.42170598 6 Ru -0.24631551 0.02340923 4.00671435 7 Br -0.96521005 -5.91256818 2.71381957 8 O -2.26624750 -3.11148498 0.33906257 9 C -2.17618007 -3.24783804 1.47304011 10 Br -2.69799466 -1.14010841 4.23852317 11 Br -4.58318476 -0.29430683 1.07435374 12 O 0.37495479 -0.90203287 6.86821983 13 O 2.44040665 1.43721160 3.81874143 14 C 0.15242049 -0.56857966 5.78459559 15 C 1.41883396 0.88861014 3.88559880 16 O -4.66467316 -4.81542509 3.78982666 17 C -0.68459843 0.35813581 1.53854700 18 C -1.15134362 1.44881281 2.22300758 19 H -0.58500383 2.37832434 2.24518393 20 H -2.18431631 1.49971969 2.55380855 21 H -0.82308397 1.35382119 4.67648042 22 C 0.57862752 0.32815209 0.72550768 23 H -1.36660308 -0.47857136 1.39693982 24 H -3.90097177 -0.58431286 2.35364516 25 H 1.23295687 1.17602262 0.95281559 26 H 0.30915180 0.38065261 -0.33940105 27 H 1.12885913 -0.60692041 0.87063545 Total System Charge 0.00000 Bonding info available! *** GOStep7 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000145 0.000069 0.000108 2 C 0.000034 0.000005 0.000083 3 O -0.000004 -0.000033 -0.000131 4 Br -0.000116 0.000353 0.000074 5 Ru -0.000094 0.000074 -0.000165 6 Ru -0.001230 -0.000620 -0.003524 7 Br 0.000000 0.000036 -0.000004 8 O 0.000047 0.000096 -0.000082 9 C -0.000021 -0.000169 0.000083 10 Br 0.000107 0.000089 -0.000327 11 Br -0.000094 0.000038 0.000018 12 O -0.000017 -0.000266 0.000587 13 O 0.001182 0.000306 -0.000148 14 C 0.000259 0.000048 0.000013 15 C -0.001231 0.000185 0.000603 16 O 0.000166 -0.000029 -0.000039 17 C 0.002764 -0.000137 0.001249 18 C -0.000255 0.000078 0.000390 19 H -0.000119 0.000218 -0.000197 20 H 0.000224 0.000023 0.000069 21 H 0.000224 -0.000060 0.000051 22 C -0.000712 -0.000429 -0.000054 23 H -0.000155 0.000036 0.000488 24 H 0.000210 -0.000093 0.000371 25 H -0.000835 -0.000646 -0.000369 26 H 0.000335 -0.000075 0.001129 27 H -0.000524 0.000904 -0.000274 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.56171E-04, dE(actual): -0.67466E-04, Trust radius: 0.400000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 7 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.63735237 Hartree energy change -0.00006747 0.00027000 T constrained gradient max 0.00352708 0.00100000 F constrained gradient rms 0.00064107 0.00066667 T gradient max 0.00352711 gradient rms 0.00064107 cart. step max 0.01055987 0.01000000 F cart. step rms 0.00344492 0.00666667 T -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.62022621 -4.34709547 3.65775530 2 C -1.32160575 -4.02227130 5.29215734 3 O -0.95994071 -4.29228237 6.34490281 4 Br 0.55414103 -2.50760549 3.05612609 5 Ru -1.88643945 -3.58365661 3.42319663 6 Ru -0.24701923 0.02272824 4.00548166 7 Br -0.96815973 -5.91414129 2.71381160 8 O -2.27438035 -3.11376519 0.34117368 9 C -2.18081571 -3.24919511 1.47496299 10 Br -2.69866694 -1.14106037 4.23983561 11 Br -4.57591314 -0.29659488 1.07012209 12 O 0.37933677 -0.90289138 6.86505955 13 O 2.43866786 1.43676764 3.81167758 14 C 0.15361042 -0.56928683 5.78238057 15 C 1.41911926 0.88564059 3.88128787 16 O -4.66682171 -4.81441025 3.79455290 17 C -0.68683410 0.35959652 1.53570449 18 C -1.15449601 1.44809592 2.22240793 19 H -0.58862498 2.37766059 2.24815849 20 H -2.18807867 1.49762296 2.55212333 21 H -0.82310401 1.35302729 4.67625639 22 C 0.58286080 0.33323163 0.72878541 23 H -1.36679655 -0.47751568 1.38762085 24 H -3.89866977 -0.58625096 2.35205019 25 H 1.23410550 1.18222232 0.96162463 26 H 0.31971167 0.38503554 -0.33808190 27 H 1.13409594 -0.60114487 0.87773146 Total System Charge 0.00000 Bonding info available! *** GOStep8 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.000058 -0.000064 0.000007 2 C 0.000020 0.000044 0.000001 3 O 0.000026 -0.000052 -0.000027 4 Br -0.000076 0.000307 0.000103 5 Ru -0.000144 0.000048 -0.000089 6 Ru -0.000802 0.000231 -0.003307 7 Br -0.000012 0.000013 -0.000023 8 O -0.000071 0.000058 -0.000092 9 C 0.000066 -0.000006 0.000093 10 Br 0.000103 0.000004 -0.000306 11 Br 0.000026 0.000002 0.000029 12 O -0.000055 0.000010 -0.000314 13 O -0.000375 0.000003 -0.000100 14 C 0.000105 -0.000205 0.000744 15 C 0.000527 -0.000048 0.000389 16 O -0.000030 0.000008 0.000013 17 C 0.000171 -0.000336 0.002144 18 C 0.000433 0.000101 0.000225 19 H -0.000205 0.000163 -0.000168 20 H 0.000063 -0.000035 0.000160 21 H 0.000055 -0.000113 0.000139 22 C 0.000605 0.000044 -0.000517 23 H -0.000014 0.000039 0.000173 24 H 0.000171 -0.000086 0.000314 25 H -0.000548 -0.000479 -0.000165 26 H 0.000172 -0.000160 0.000669 27 H -0.000270 0.000507 -0.000095 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.13220E-04, dE(actual): -0.17649E-04, Trust radius: 0.400000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 8 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.63737002 Hartree energy change -0.00001765 0.00027000 T constrained gradient max 0.00330937 0.00100000 F constrained gradient rms 0.00050367 0.00066667 T gradient max 0.00330935 gradient rms 0.00050367 cart. step max 0.01071687 0.01000000 F cart. step rms 0.00333778 0.00666667 T -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.62164639 -4.34729001 3.65975265 2 C -1.32239554 -4.02350454 5.29397455 3 O -0.96075639 -4.29218617 6.34707788 4 Br 0.55323753 -2.50964208 3.05637575 5 Ru -1.88740157 -3.58492927 3.42506520 6 Ru -0.24744947 0.02179198 4.00491513 7 Br -0.97043236 -5.91602336 2.71582999 8 O -2.27560137 -3.11775522 0.34276936 9 C -2.18248903 -3.25169750 1.47668680 10 Br -2.69942890 -1.14185221 4.24108802 11 Br -4.57927439 -0.29498121 1.07245741 12 O 0.38224329 -0.90193407 6.86384640 13 O 2.43997833 1.43181828 3.80575073 14 C 0.15443234 -0.56908975 5.78123075 15 C 1.41915652 0.88322298 3.87749343 16 O -4.66850510 -4.81401270 3.79659718 17 C -0.68686626 0.36047666 1.53155773 18 C -1.15765645 1.44546128 2.22128945 19 H -0.59299866 2.37551874 2.25183963 20 H -2.19221573 1.49233805 2.54873234 21 H -0.82342427 1.35266995 4.67480973 22 C 0.58758365 0.33950741 0.72994234 23 H -1.36409702 -0.47763082 1.37690398 24 H -3.90099486 -0.58613310 2.35346647 25 H 1.23748427 1.18835668 0.97007006 26 H 0.32921180 0.39548377 -0.33871250 27 H 1.13936225 -0.59552257 0.87805508 Total System Charge 0.00000 Bonding info available! *** GOStep9 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.000031 0.000007 -0.000110 2 C 0.000000 -0.000176 -0.000050 3 O 0.000033 0.000045 0.000017 4 Br -0.000038 0.000174 0.000164 5 Ru 0.000049 0.000141 0.000026 6 Ru -0.000217 0.000457 -0.002740 7 Br -0.000025 0.000009 -0.000031 8 O 0.000049 -0.000028 0.000251 9 C -0.000131 -0.000029 -0.000256 10 Br -0.000027 0.000005 -0.000271 11 Br -0.000027 0.000044 0.000017 12 O 0.000111 -0.000042 -0.000000 13 O -0.000182 -0.000015 -0.000081 14 C -0.000244 -0.000200 0.000249 15 C 0.000269 -0.000007 0.000109 16 O -0.000032 -0.000018 0.000040 17 C -0.001202 -0.000485 0.002501 18 C 0.000687 0.000024 0.000223 19 H -0.000176 0.000059 -0.000104 20 H -0.000080 -0.000033 0.000187 21 H -0.000025 -0.000069 0.000141 22 C 0.000818 0.000309 -0.000390 23 H 0.000099 0.000091 -0.000113 24 H 0.000154 -0.000072 0.000301 25 H 0.000056 0.000089 0.000077 26 H -0.000103 -0.000122 -0.000240 27 H 0.000151 -0.000159 0.000083 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.89407E-05, dE(actual): -0.91397E-05, Trust radius: 0.400000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 9 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.63737916 Hartree energy change -0.00000914 0.00027000 T constrained gradient max 0.00274263 0.00100000 F constrained gradient rms 0.00047399 0.00066667 T gradient max 0.00274262 gradient rms 0.00047399 cart. step max 0.00911527 0.01000000 T cart. step rms 0.00281042 0.00666667 T -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.62283146 -4.34696622 3.66200716 2 C -1.32242265 -4.02435801 5.29530215 3 O -0.96039638 -4.29489290 6.34779036 4 Br 0.55243421 -2.51094898 3.05691460 5 Ru -1.88840979 -3.58514901 3.42687497 6 Ru -0.24769123 0.02122008 4.00612034 7 Br -0.97265296 -5.91602837 2.71516597 8 O -2.27957450 -3.11535991 0.34514360 9 C -2.18453311 -3.24992838 1.47894440 10 Br -2.70018865 -1.14207861 4.24376966 11 Br -4.57822476 -0.29855726 1.07183248 12 O 0.38261527 -0.89895074 6.86528651 13 O 2.44136591 1.42742052 3.80260634 14 C 0.15544327 -0.56740651 5.78211240 15 C 1.41955804 0.88073169 3.87580272 16 O -4.66989334 -4.81317955 3.79889546 17 C -0.68618207 0.36066439 1.52715827 18 C -1.16030344 1.44179583 2.22046978 19 H -0.59686936 2.37239022 2.25587360 20 H -2.19583285 1.48590596 2.54525301 21 H -0.82330589 1.35352242 4.67354846 22 C 0.59077612 0.34402587 0.72961103 23 H -1.36105667 -0.47860327 1.36790399 24 H -3.90122347 -0.58788215 2.35386601 25 H 1.24023035 1.19234183 0.97530020 26 H 0.33549431 0.40459903 -0.34018909 27 H 1.14273131 -0.59186679 0.87550113 Total System Charge 0.00000 Bonding info available! *** GOStep10 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000037 -0.000013 -0.000090 2 C 0.000069 0.000116 0.000036 3 O 0.000004 -0.000077 -0.000047 4 Br -0.000005 0.000000 0.000169 5 Ru -0.000037 -0.000170 0.000095 6 Ru -0.000011 0.000800 -0.001962 7 Br -0.000009 -0.000014 -0.000060 8 O -0.000107 -0.000022 -0.000217 9 C 0.000064 0.000187 0.000182 10 Br -0.000155 -0.000033 -0.000250 11 Br -0.000005 0.000006 -0.000012 12 O -0.000030 0.000035 -0.000098 13 O -0.000002 0.000059 -0.000041 14 C 0.000007 -0.000278 0.000123 15 C 0.000044 -0.000180 -0.000072 16 O 0.000031 0.000019 0.000023 17 C -0.001232 -0.000455 0.002114 18 C 0.000479 -0.000117 0.000463 19 H -0.000064 -0.000042 -0.000008 20 H -0.000136 0.000008 0.000115 21 H -0.000094 0.000003 0.000057 22 C 0.000328 0.000293 0.000002 23 H 0.000084 0.000041 -0.000283 24 H 0.000139 -0.000060 0.000269 25 H 0.000507 0.000561 0.000219 26 H -0.000282 -0.000034 -0.000903 27 H 0.000453 -0.000633 0.000178 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.73095E-05, dE(actual): -0.87888E-05, Trust radius: 0.400000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 10 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.63738795 Hartree energy change -0.00000879 0.00027000 T constrained gradient max 0.00210559 0.00100000 F constrained gradient rms 0.00041848 0.00066667 T gradient max 0.00210560 gradient rms 0.00041848 cart. step max 0.00795991 0.01000000 T cart. step rms 0.00242105 0.00666667 T -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.62330040 -4.34731785 3.66375769 2 C -1.32213514 -4.02535884 5.29555997 3 O -0.95908691 -4.29526124 6.34787631 4 Br 0.55148929 -2.51127801 3.05609326 5 Ru -1.88919979 -3.58503691 3.42777351 6 Ru -0.24842141 0.02071778 4.00821955 7 Br -0.97345866 -5.91564864 2.71502984 8 O -2.28027155 -3.11589125 0.34607925 9 C -2.18611367 -3.25019213 1.47989180 10 Br -2.70145538 -1.14233592 4.24619398 11 Br -4.58175005 -0.29737341 1.07415826 12 O 0.38333526 -0.89553884 6.86756978 13 O 2.44256648 1.42263476 3.80339122 14 C 0.15483033 -0.56542489 5.78417500 15 C 1.41946204 0.87859155 3.87680113 16 O -4.67028675 -4.81370448 3.80084373 17 C -0.68473454 0.36105681 1.52209968 18 C -1.16159362 1.43840821 2.21915430 19 H -0.59905600 2.36937773 2.25932259 20 H -2.19805577 1.48017019 2.54097860 21 H -0.82355716 1.35462945 4.67274807 22 C 0.59343726 0.34709411 0.72818721 23 H -1.35803376 -0.47908044 1.35997855 24 H -3.90377688 -0.58742530 2.35541623 25 H 1.24315429 1.19397638 0.97843503 26 H 0.34067860 0.41255894 -0.34200571 27 H 1.14439011 -0.58988655 0.87113666 Total System Charge 0.00000 Bonding info available! *** GOStep11 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.000084 -0.000044 -0.000056 2 C -0.000033 -0.000169 -0.000063 3 O 0.000050 0.000025 0.000021 4 Br 0.000062 -0.000174 0.000094 5 Ru 0.000050 0.000134 0.000076 6 Ru 0.000301 0.000994 -0.001274 7 Br -0.000012 0.000011 -0.000047 8 O 0.000017 -0.000045 0.000192 9 C -0.000090 0.000069 -0.000228 10 Br -0.000286 -0.000027 -0.000145 11 Br -0.000057 0.000027 -0.000021 12 O 0.000025 0.000061 -0.000154 13 O -0.000237 -0.000202 0.000029 14 C -0.000098 -0.000279 0.000097 15 C 0.000163 0.000103 -0.000194 16 O -0.000058 0.000006 0.000014 17 C -0.000461 -0.000228 0.001200 18 C 0.000081 -0.000415 0.000789 19 H 0.000072 -0.000111 0.000089 20 H -0.000099 0.000056 -0.000044 21 H -0.000070 0.000070 -0.000033 22 C -0.000295 0.000129 0.000347 23 H 0.000047 0.000031 -0.000319 24 H 0.000116 -0.000042 0.000223 25 H 0.000560 0.000623 0.000187 26 H -0.000279 0.000044 -0.000923 27 H 0.000449 -0.000647 0.000145 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.65624E-05, dE(actual): -0.91865E-05, Trust radius: 0.400000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 11 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.63739714 Hartree energy change -0.00000919 0.00027000 T constrained gradient max 0.00127644 0.00100000 F constrained gradient rms 0.00032547 0.00066667 T gradient max 0.00127644 gradient rms 0.00032547 cart. step max 0.00416265 0.01000000 T cart. step rms 0.00159400 0.00666667 T -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.62318552 -4.34780386 3.66576300 2 C -1.32025776 -4.02435507 5.29508463 3 O -0.95622628 -4.29511013 6.34682645 4 Br 0.55022588 -2.51036344 3.05337244 5 Ru -1.88961047 -3.58491949 3.42783547 6 Ru -0.24933170 0.02034854 4.01053078 7 Br -0.97344260 -5.91524549 2.71455841 8 O -2.28327494 -3.11543982 0.34642778 9 C -2.18812016 -3.24997347 1.48022480 10 Br -2.70258964 -1.14269711 4.24760211 11 Br -4.58066347 -0.29698004 1.07300019 12 O 0.38231154 -0.89385705 6.87012849 13 O 2.44264377 1.42085844 3.80695585 14 C 0.15370760 -0.56431779 5.78641861 15 C 1.41906564 0.87728250 3.87967873 16 O -4.66943938 -4.81551928 3.80371683 17 C -0.68411690 0.36175430 1.51858763 18 C -1.16115088 1.43722684 2.21811709 19 H -0.59853865 2.36810690 2.26064387 20 H -2.19788221 1.47831629 2.53885247 21 H -0.82394250 1.35514920 4.67352667 22 C 0.59405916 0.34755073 0.72655270 23 H -1.35743457 -0.47850179 1.35654708 24 H -3.90409484 -0.58737415 2.35479513 25 H 1.24494418 1.19226549 0.97935972 26 H 0.34267656 0.41672159 -0.34326457 27 H 1.14272433 -0.59066166 0.86702313 Total System Charge 0.00000 Bonding info available! *** GOStep12 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000070 0.000086 0.000020 2 C 0.000055 0.000081 -0.000009 3 O 0.000003 -0.000076 -0.000047 4 Br 0.000075 -0.000237 -0.000014 5 Ru -0.000035 -0.000157 0.000048 6 Ru 0.000141 0.001119 -0.000927 7 Br 0.000015 -0.000009 -0.000053 8 O -0.000046 -0.000015 -0.000156 9 C 0.000021 0.000128 0.000106 10 Br -0.000334 -0.000081 -0.000045 11 Br -0.000042 0.000017 -0.000019 12 O 0.000071 -0.000065 0.000149 13 O 0.000246 0.000072 0.000013 14 C -0.000042 -0.000079 -0.000153 15 C -0.000280 -0.000207 -0.000097 16 O 0.000065 -0.000028 -0.000022 17 C 0.000370 0.000021 0.000281 18 C -0.000157 -0.000668 0.000989 19 H 0.000136 -0.000105 0.000121 20 H -0.000018 0.000075 -0.000154 21 H -0.000011 0.000084 -0.000085 22 C -0.000531 -0.000027 0.000405 23 H -0.000033 0.000006 -0.000211 24 H 0.000091 -0.000034 0.000169 25 H 0.000247 0.000286 0.000033 26 H -0.000115 0.000067 -0.000371 27 H 0.000178 -0.000251 0.000030 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.44647E-05, dE(actual): -0.91204E-05, Trust radius: 0.400000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 12 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.63740626 Hartree energy change -0.00000912 0.00027000 T constrained gradient max 0.00112756 0.00100000 F constrained gradient rms 0.00025722 0.00066667 T gradient max 0.00112758 gradient rms 0.00025722 cart. step max 0.00438123 0.01000000 T cart. step rms 0.00154036 0.00666667 T -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.62209682 -4.34920467 3.66685662 2 C -1.31825293 -4.02345616 5.29406569 3 O -0.95282271 -4.29276414 6.34569752 4 Br 0.54940691 -2.50890463 3.05027532 5 Ru -1.88937560 -3.58489856 3.42716686 6 Ru -0.25019940 0.01995770 4.01247596 7 Br -0.97220711 -5.91493787 2.71422757 8 O -2.28529096 -3.11655739 0.34595857 9 C -2.18953335 -3.25099504 1.47967466 10 Br -2.70340184 -1.14314333 4.24769968 11 Br -4.58007037 -0.29458740 1.07197721 12 O 0.38048782 -0.89377745 6.87199567 13 O 2.44158390 1.42110455 3.81133709 14 C 0.15235458 -0.56428502 5.78821244 15 C 1.41817944 0.87725458 3.88306251 16 O -4.66829683 -4.81677686 3.80587078 17 C -0.68417764 0.36242123 1.51678522 18 C -1.15948284 1.43794408 2.21713577 19 H -0.59610846 2.36841410 2.25975392 20 H -2.19589872 1.47968157 2.53869783 21 H -0.82477083 1.35469091 4.67543548 22 C 0.59358552 0.34616183 0.72510227 23 H -1.35847402 -0.47744455 1.35663674 24 H -3.90441358 -0.58638515 2.35381019 25 H 1.24611933 1.18867129 0.97903378 26 H 0.34266547 0.41758936 -0.34414455 27 H 1.13954726 -0.59331179 0.86406470 Total System Charge 0.00000 Bonding info available! *** GOStep13 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.000072 -0.000082 0.000042 2 C -0.000021 -0.000074 -0.000060 3 O 0.000032 -0.000008 -0.000025 4 Br 0.000098 -0.000236 -0.000125 5 Ru -0.000048 0.000101 -0.000001 6 Ru -0.000112 0.001026 -0.000798 7 Br 0.000001 0.000006 -0.000033 8 O -0.000009 0.000003 0.000031 9 C -0.000013 0.000012 -0.000073 10 Br -0.000326 -0.000084 0.000035 11 Br -0.000033 0.000026 0.000001 12 O -0.000033 -0.000019 -0.000147 13 O -0.000017 -0.000075 0.000029 14 C 0.000168 -0.000044 0.000233 15 C -0.000005 -0.000032 -0.000006 16 O -0.000034 0.000031 -0.000016 17 C 0.000765 0.000115 -0.000302 18 C -0.000121 -0.000740 0.001000 19 H 0.000112 -0.000047 0.000096 20 H 0.000036 0.000062 -0.000160 21 H 0.000067 0.000055 -0.000086 22 C -0.000389 -0.000081 0.000259 23 H -0.000083 0.000003 -0.000059 24 H 0.000067 -0.000028 0.000120 25 H -0.000114 -0.000107 -0.000100 26 H 0.000051 0.000048 0.000220 27 H -0.000111 0.000170 -0.000076 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.28996E-05, dE(actual): -0.84167E-05, Trust radius: 0.400000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 13 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.63741467 Hartree energy change -0.00000842 0.00027000 T constrained gradient max 0.00103498 0.00100000 F constrained gradient rms 0.00024224 0.00066667 T gradient max 0.00103499 gradient rms 0.00024224 cart. step max 0.00416059 0.01000000 T cart. step rms 0.00162956 0.00666667 T -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.62116543 -4.34999261 3.66714729 2 C -1.31658202 -4.02236790 5.29332883 3 O -0.95069676 -4.29115503 6.34493516 4 Br 0.54896290 -2.50747420 3.04807061 5 Ru -1.88880751 -3.58514278 3.42643748 6 Ru -0.25088751 0.01952818 4.01433255 7 Br -0.97101810 -5.91505482 2.71386845 8 O -2.28652282 -3.11673635 0.34549237 9 C -2.19010555 -3.25152567 1.47912495 10 Br -2.70377453 -1.14368241 4.24711927 11 Br -4.57938799 -0.29205165 1.07073853 12 O 0.38004391 -0.89422754 6.87355155 13 O 2.43971083 1.42345862 3.81494826 14 C 0.15118127 -0.56475607 5.78979977 15 C 1.41705805 0.87805776 3.88603978 16 O -4.66668961 -4.81888750 3.80675102 17 C -0.68480886 0.36290453 1.51602899 18 C -1.15736975 1.43966228 2.21603185 19 H -0.59286668 2.36953762 2.25739826 20 H -2.19307881 1.48271377 2.53978303 21 H -0.82604259 1.35351201 4.67814315 22 C 0.59250379 0.34382737 0.72374123 23 H -1.36039396 -0.47639844 1.35857658 24 H -3.90444649 -0.58524126 2.35250672 25 H 1.24684035 1.18451070 0.97791858 26 H 0.34144332 0.41630461 -0.34509386 27 H 1.13595676 -0.59686204 0.86214511 Total System Charge 0.00000 Bonding info available! *** GOStep14 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000042 0.000105 0.000038 2 C -0.000004 0.000043 -0.000060 3 O 0.000024 -0.000047 -0.000024 4 Br 0.000065 -0.000158 -0.000194 5 Ru 0.000012 -0.000099 -0.000018 6 Ru -0.000262 0.000902 -0.000723 7 Br 0.000008 -0.000016 -0.000036 8 O -0.000006 0.000011 -0.000010 9 C -0.000021 0.000019 -0.000021 10 Br -0.000288 -0.000106 0.000071 11 Br -0.000019 0.000033 0.000020 12 O 0.000068 -0.000107 0.000081 13 O 0.000067 0.000019 0.000032 14 C 0.000043 0.000081 0.000128 15 C -0.000043 -0.000099 0.000007 16 O 0.000024 -0.000044 -0.000020 17 C 0.000665 0.000083 -0.000529 18 C 0.000121 -0.000667 0.000845 19 H 0.000032 0.000028 0.000043 20 H 0.000048 0.000026 -0.000087 21 H 0.000112 -0.000015 -0.000032 22 C -0.000081 -0.000058 0.000051 23 H -0.000099 0.000004 0.000077 24 H 0.000048 -0.000026 0.000082 25 H -0.000328 -0.000335 -0.000144 26 H 0.000138 0.000022 0.000546 27 H -0.000282 0.000404 -0.000124 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.23326E-05, dE(actual): -0.68494E-05, Trust radius: 0.400000, all in a.u. --------------------------------------------------------- Geometry Convergence after Step 14 ** CONVERGED ** --------------------------------------------------------- current energy -5.63742152 Hartree energy change -0.00000685 0.00027000 T constrained gradient max 0.00091136 0.00100000 T constrained gradient rms 0.00023418 0.00066667 T gradient max 0.00091136 gradient rms 0.00023418 cart. step max 0.00340175 0.01000000 T cart. step rms 0.00145962 0.00666667 T Geometry optimization converged Optimized geometry: -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.62116543 -4.34999261 3.66714729 2 C -1.31658202 -4.02236790 5.29332883 3 O -0.95069676 -4.29115503 6.34493516 4 Br 0.54896290 -2.50747420 3.04807061 5 Ru -1.88880751 -3.58514278 3.42643748 6 Ru -0.25088751 0.01952818 4.01433255 7 Br -0.97101810 -5.91505482 2.71386845 8 O -2.28652282 -3.11673635 0.34549237 9 C -2.19010555 -3.25152567 1.47912495 10 Br -2.70377453 -1.14368241 4.24711927 11 Br -4.57938799 -0.29205165 1.07073853 12 O 0.38004391 -0.89422754 6.87355155 13 O 2.43971083 1.42345862 3.81494826 14 C 0.15118127 -0.56475607 5.78979977 15 C 1.41705805 0.87805776 3.88603978 16 O -4.66668961 -4.81888750 3.80675102 17 C -0.68480886 0.36290453 1.51602899 18 C -1.15736975 1.43966228 2.21603185 19 H -0.59286668 2.36953762 2.25739826 20 H -2.19307881 1.48271377 2.53978303 21 H -0.82604259 1.35351201 4.67814315 22 C 0.59250379 0.34382737 0.72374123 23 H -1.36039396 -0.47639844 1.35857658 24 H -3.90444649 -0.58524126 2.35250672 25 H 1.24684035 1.18451070 0.97791858 26 H 0.34144332 0.41630461 -0.34509386 27 H 1.13595676 -0.59686204 0.86214511 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_kid0.535841462/GOStep14.rkf 0 *** GOStep14 *** =============================== 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 -3.6212 -4.3500 3.6671 6.00 4.00 12.0000 2 C -1.3166 -4.0224 5.2933 6.00 4.00 12.0000 3 O -0.9507 -4.2912 6.3449 8.00 6.00 15.9949 4 Br 0.5490 -2.5075 3.0481 35.00 7.00 78.9183 5 Ru -1.8888 -3.5851 3.4264 44.00 8.00 101.9043 6 Ru -0.2509 0.0195 4.0143 44.00 8.00 101.9043 7 Br -0.9710 -5.9151 2.7139 35.00 7.00 78.9183 8 O -2.2865 -3.1167 0.3455 8.00 6.00 15.9949 9 C -2.1901 -3.2515 1.4791 6.00 4.00 12.0000 10 Br -2.7038 -1.1437 4.2471 35.00 7.00 78.9183 11 Br -4.5794 -0.2921 1.0707 35.00 7.00 78.9183 12 O 0.3800 -0.8942 6.8736 8.00 6.00 15.9949 13 O 2.4397 1.4235 3.8149 8.00 6.00 15.9949 14 C 0.1512 -0.5648 5.7898 6.00 4.00 12.0000 15 C 1.4171 0.8781 3.8860 6.00 4.00 12.0000 16 O -4.6667 -4.8189 3.8068 8.00 6.00 15.9949 17 C -0.6848 0.3629 1.5160 6.00 4.00 12.0000 18 C -1.1574 1.4397 2.2160 6.00 4.00 12.0000 19 H -0.5929 2.3695 2.2574 1.00 1.00 1.0078 20 H -2.1931 1.4827 2.5398 1.00 1.00 1.0078 21 H -0.8260 1.3535 4.6781 1.00 1.00 1.0078 22 C 0.5925 0.3438 0.7237 6.00 4.00 12.0000 23 H -1.3604 -0.4764 1.3586 1.00 1.00 1.0078 24 H -3.9044 -0.5852 2.3525 1.00 1.00 1.0078 25 H 1.2468 1.1845 0.9779 1.00 1.00 1.0078 26 H 0.3414 0.4163 -0.3451 1.00 1.00 1.0078 27 H 1.1360 -0.5969 0.8621 1.00 1.00 1.0078 FRAGMENTS ========= Atoms in this Fragment Cart. coord.s (Angstrom) ------------------------------------------------------- 1 C 1 C -3.6212 -4.3500 3.6671 2 C 2 C -1.3166 -4.0224 5.2933 3 C 9 C -2.1901 -3.2515 1.4791 4 C 14 C 0.1512 -0.5648 5.7898 5 C 15 C 1.4171 0.8781 3.8860 6 C 17 C -0.6848 0.3629 1.5160 7 C 18 C -1.1574 1.4397 2.2160 8 C 22 C 0.5925 0.3438 0.7237 9 O 3 O -0.9507 -4.2912 6.3449 10 O 8 O -2.2865 -3.1167 0.3455 11 O 12 O 0.3800 -0.8942 6.8736 12 O 13 O 2.4397 1.4235 3.8149 13 O 16 O -4.6667 -4.8189 3.8068 14 Br 4 Br 0.5490 -2.5075 3.0481 15 Br 7 Br -0.9710 -5.9151 2.7139 16 Br 10 Br -2.7038 -1.1437 4.2471 17 Br 11 Br -4.5794 -0.2921 1.0707 18 Ru 5 Ru -1.8888 -3.5851 3.4264 19 Ru 6 Ru -0.2509 0.0195 4.0143 20 H 19 H -0.5929 2.3695 2.2574 21 H 20 H -2.1931 1.4827 2.5398 22 H 21 H -0.8260 1.3535 4.6781 23 H 23 H -1.3604 -0.4764 1.3586 24 H 24 H -3.9044 -0.5852 2.3525 25 H 25 H 1.2468 1.1845 0.9779 26 H 26 H 0.3414 0.4163 -0.3451 27 H 27 H 1.1360 -0.5969 0.8621 ===================================== 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: 114 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) : 379 NOTE: a (C)SFO that is defined as a combination of more than one FO is usually NOT normalized. === A === Nr. of SFOs : 379 Cartesian basis functions that participate in this irrep (total number = 513) : 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 99 100 103 106 101 104 107 102 105 108 109 110 111 112 113 114 116 117 118 119 122 125 120 123 126 121 124 127 128 129 130 131 132 133 135 136 137 138 141 144 139 142 145 140 143 146 147 148 149 150 151 152 154 155 156 157 160 163 158 161 164 159 162 165 166 167 168 169 170 171 173 174 175 176 179 182 177 180 183 178 181 184 185 186 187 188 189 190 192 193 194 195 198 201 196 199 202 197 200 203 204 205 206 207 208 209 211 212 213 214 217 220 215 218 221 216 219 222 223 224 225 226 227 228 230 231 232 233 236 239 234 237 240 235 238 241 242 243 244 245 246 247 263 264 265 266 269 272 267 270 273 268 271 274 275 276 277 278 279 280 296 297 298 299 302 305 300 303 306 301 304 307 308 309 310 311 312 313 329 330 331 332 335 338 333 336 339 334 337 340 341 342 343 344 345 346 362 363 364 365 368 371 366 369 372 367 370 373 374 375 376 377 378 379 399 400 401 420 421 422 402 408 414 403 409 415 404 410 416 405 411 417 406 412 418 407 413 419 442 443 444 463 464 465 445 451 457 446 452 458 447 453 459 448 454 460 449 455 461 450 456 462 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 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) 368 479 1.000 -0.240 au H 1.00 1 S 26 ( -6.532 eV) 369 480 -- 0.088 au H 1.00 2 S 26 ( 2.395 eV) 370 481 -- 1.502 au H 1.00 3 S 26 ( 40.869 eV) 371 482 -- 0.406 au H 1.00 1 P:x 26 ( 11.052 eV) 372 483 -- 0.406 au H 1.00 1 P:y 26 ( 11.052 eV) 373 484 -- 0.406 au H 1.00 1 P:z 26 ( 11.052 eV) 374 485 1.000 -0.240 au H 1.00 1 S 27 ( -6.532 eV) 375 486 -- 0.088 au H 1.00 2 S 27 ( 2.395 eV) 376 487 -- 1.502 au H 1.00 3 S 27 ( 40.869 eV) 377 488 -- 0.406 au H 1.00 1 P:x 27 ( 11.052 eV) 378 489 -- 0.406 au H 1.00 1 P:y 27 ( 11.052 eV) 379 490 -- 0.406 au H 1.00 1 P:z 27 ( 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 26 27 --------------------------------------------------------------------------- 0 0 0 0 0.690 466 472 478 484 490 496 502 508 0 0 0 0 0.920 467 473 479 485 491 497 503 509 0 0 0 0 1.580 468 474 480 486 492 498 504 510 1 0 0 0 1.250 469 475 481 487 493 499 505 511 0 1 0 0 1.250 470 476 482 488 494 500 506 512 0 0 1 0 1.250 471 477 483 489 495 501 507 513 Total number of charge fitting functions (nprimf) 2594 Total number of Cartesian basis functions (naos) 513 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): 23290 131841 =========================================== 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: 361303 Nr. of blocks: 2823 Block length: 128 Nr. of dummy points: 41 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 209.99996257219181 Relative Error: -1.782E-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_kid0.535841462/GOStep14.rkf *********************************************************** SCF Error: norm([F,P])= 0.000001464891, max([F,P])= 0.000000304785 orbitals (Q,E): --------------- A :48...67 ( 2.00 -0.2766) ( 2.00 -0.2703) ( 2.00 -0.2633) ( 2.00 -0.2627) ( 2.00 -0.2572) ( 2.00 -0.2556) ( 2.00 -0.2480) ( 2.00 -0.2369) ( 2.00 -0.2213) ( 2.00 -0.2200) ( 0.00 -0.1490) ( 0.00 -0.1212) ( 0.00 -0.1183) ( 0.00 -0.1101) ( 0.00 -0.1088) ( 0.00 -0.0885) ( 0.00 -0.0800) ( 0.00 -0.0748) ( 0.00 -0.0735) ( 0.00 -0.0700) CYCLE 2 SDIIS (wt 0.000): 0.7669 0.2331 A-DIIS (wt 1.000): 0.9490 0.0510 DIIS coefficients: 0.9490 0.0510 SCF Error: norm([F,P])= 0.000004629625, max([F,P])= 0.000000986194 orbitals (Q,E): --------------- A :48...58 ( 2.00 -0.2766) ( 2.00 -0.2703) ( 2.00 -0.2633) ( 2.00 -0.2627) ( 2.00 -0.2572) ( 2.00 -0.2556) ( 2.00 -0.2480) ( 2.00 -0.2369) ( 2.00 -0.2213) ( 2.00 -0.2200) ( 0.00 -0.1490) SCF CONVERGED CYCLE 3 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Using FIT density in Focky SDIIS (wt 0.000): 0.5974 -0.5153 0.9180 A-DIIS (wt 1.000): 0.9328 0.0000 0.0672 DIIS coefficients: 0.9328 0.0000 0.0672 SCF Error: norm([F,P])= 0.000003504185, max([F,P])= 0.000000779288 Scaled ZORA Orbital Energies, per Irrep and Spin: ================================================= Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- A 48 2.000 -0.27657491533158E+00 -7.526 -7.56E-08 49 2.000 -0.27025607852117E+00 -7.354 -5.83E-08 50 2.000 -0.26329497049386E+00 -7.165 1.65E-08 51 2.000 -0.26266851126029E+00 -7.148 2.21E-08 52 2.000 -0.25719448996372E+00 -6.999 -6.80E-08 53 2.000 -0.25564905676569E+00 -6.957 -4.62E-08 54 2.000 -0.24798346640662E+00 -6.748 -6.59E-08 55 2.000 -0.23685094191053E+00 -6.445 -4.81E-08 56 2.000 -0.22129679941232E+00 -6.022 9.92E-09 57 2.000 -0.21996210320046E+00 -5.985 6.98E-09 58 0.000 -0.14902240624795E+00 -4.055 59 0.000 -0.12119213353087E+00 -3.298 60 0.000 -0.11830588761836E+00 -3.219 61 0.000 -0.11012497392832E+00 -2.997 62 0.000 -0.10878325413731E+00 -2.960 63 0.000 -0.88500697106584E-01 -2.408 64 0.000 -0.80013052195365E-01 -2.177 65 0.000 -0.74838460830842E-01 -2.036 66 0.000 -0.73474953996730E-01 -1.999 67 0.000 -0.70046895625501E-01 -1.906 HOMO : 57 A -0.21996210320046E+00 LUMO : 58 A -0.14902240624795E+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 -0.10080724655995E+02 -274.310 2 -0.10086710121276E+02 -274.473 9 -0.10085442865133E+02 -274.439 14 -0.10075144309449E+02 -274.159 15 -0.10070069175395E+02 -274.021 17 -0.99855794710784E+01 -271.721 18 -0.99723284431953E+01 -271.361 22 -0.99505202526340E+01 -270.767 O 1S 3 -0.18926803744202E+02 -515.025 8 -0.18924839053854E+02 -514.971 12 -0.18906811509616E+02 -514.481 13 -0.18899404420035E+02 -514.279 16 -0.18910825444184E+02 -514.590 Br 1S 4 -0.48889552878398E+03 -13303.524 7 -0.48887597011785E+03 -13302.992 10 -0.48892321861768E+03 -13304.278 11 -0.48890532733635E+03 -13303.791 2S 4 -0.63535758598466E+02 -1728.896 7 -0.63515780842128E+02 -1728.352 10 -0.63563298060914E+02 -1729.645 11 -0.63545960210055E+02 -1729.174 3S 4 -0.86554691118691E+01 -235.527 7 -0.86348415820202E+01 -234.966 10 -0.86828254600076E+01 -236.272 11 -0.86664130545483E+01 -235.825 2P 4 -0.56067545011002E+02 -1525.676 7 -0.56047630998143E+02 -1525.134 10 -0.56095105989290E+02 -1526.425 11 -0.56077681893430E+02 -1525.951 3P 4 -0.63112168352095E+01 -171.737 7 -0.62905738665528E+01 -171.175 10 -0.63385695966905E+01 -172.481 11 -0.63221773286222E+01 -172.035 3D 4 -0.23940655512774E+01 -65.146 7 -0.23733615393344E+01 -64.582 10 -0.24214089632571E+01 -65.890 11 -0.24050605203810E+01 -65.445 Ru 1S 5 -0.80593237212594E+03 -21930.536 6 -0.80590812957687E+03 -21929.876 2S 5 -0.11592922114941E+03 -3154.595 6 -0.11590553162958E+03 -3153.950 3S 5 -0.20470561148270E+02 -557.032 6 -0.20448000161997E+02 -556.418 4S 5 -0.28968918216820E+01 -78.828 6 -0.28769321969564E+01 -78.285 2P 5 -0.10382241975706E+03 -2825.152 6 -0.10379865117353E+03 -2824.505 3P 5 -0.16522563434135E+02 -449.602 6 -0.16499984917472E+02 -448.987 4P 5 -0.18003727144316E+01 -48.991 6 -0.17811822933300E+01 -48.468 3D 5 -0.10138305988269E+02 -275.877 6 -0.10115625564840E+02 -275.260 Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000000007392 Orthogonalized Fragments: 0.00009438587199 SCF: 0.00015955183603 ========================== 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 127.27738 2) C 0.0000320678 127.39736 3) O 0.0000345546 316.16358 4) Br 0.0000536685 43451.20288 5) Ru 0.0000577858 107103.03271 6) Ru 0.0000577858 107103.90396 7) Br 0.0000536685 43451.34782 8) O 0.0000345546 316.16324 9) C 0.0000320678 127.39373 10) Br 0.0000536685 43451.18541 11) Br 0.0000536685 43451.01672 12) O 0.0000345546 316.10495 13) O 0.0000345546 316.07612 14) C 0.0000320678 127.29671 15) C 0.0000320678 127.25580 16) O 0.0000345546 316.12082 17) C 0.0000320678 126.54316 18) C 0.0000320678 126.52874 19) H 0.0000181514 0.51294 20) H 0.0000181514 0.51266 21) H 0.0000181514 0.42102 22) C 0.0000320678 126.30777 23) H 0.0000181514 0.51761 24) H 0.0000181514 0.39294 25) H 0.0000181514 0.51434 26) H 0.0000181514 0.50660 27) H 0.0000181514 0.51111 ======================================= 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 0.2863 1.4713 2.1488 0.0937 0.0000 2 C 0.3526 1.5099 2.0519 0.0856 0.0000 3 O -0.3059 1.8758 4.3700 0.0600 0.0000 4 Br -0.2722 2.0204 5.2088 0.0431 0.0000 5 Ru 0.5411 0.5428 0.0632 6.8529 0.0000 6 Ru 0.6616 0.5946 -0.1131 6.8570 0.0000 7 Br -0.3317 2.0256 5.2737 0.0323 0.0000 8 O -0.3052 1.8770 4.3681 0.0601 0.0000 9 C 0.3264 1.5219 2.0656 0.0861 0.0000 10 Br -0.2827 2.0258 5.1972 0.0597 0.0000 11 Br -0.1134 1.9577 5.1325 0.0232 0.0000 12 O -0.3419 1.8763 4.4067 0.0589 0.0000 13 O -0.3661 1.8759 4.4314 0.0588 0.0000 14 C 0.2254 1.4994 2.1814 0.0938 0.0000 15 C 0.1988 1.4910 2.2135 0.0967 0.0000 16 O -0.3357 1.8765 4.3992 0.0600 0.0000 17 C 0.2889 1.1957 2.4474 0.0680 0.0000 18 C 0.2671 1.1416 2.5426 0.0488 0.0000 19 H -0.1398 1.0649 0.0749 0.0000 0.0000 20 H -0.1324 1.0531 0.0793 0.0000 0.0000 21 H -0.2274 1.1802 0.0472 0.0000 0.0000 22 C 0.4282 0.9585 2.5672 0.0461 0.0000 23 H -0.0710 0.9950 0.0760 0.0000 0.0000 24 H 0.0605 0.8007 0.1388 0.0000 0.0000 25 H -0.1634 1.0859 0.0775 0.0000 0.0000 26 H -0.1462 1.0682 0.0780 0.0000 0.0000 27 H -0.1018 1.0215 0.0803 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 C 0.0006 0.6811 0.8196 -0.0301 -0.0432 -0.0649 -0.0247 0.6185 0.5953 0.5608 0.2332 0.1487 0.1252 0.0459 0.0244 0.0296 0.0009 0.0069 -0.0139 2 C 0.0006 0.6985 0.8416 -0.0308 -0.0529 -0.0818 -0.0301 0.5494 0.5577 0.6041 0.1337 0.1276 0.2442 -0.0044 0.0052 0.0246 -0.0093 0.0269 0.0426 9 C 0.0006 0.7159 0.8357 -0.0303 -0.0543 -0.0754 -0.0274 0.5420 0.5576 0.6180 0.1192 0.1211 0.2648 -0.0131 0.0019 0.0316 -0.0123 0.0320 0.0460 14 C 0.0006 0.7100 0.8184 -0.0296 -0.0377 -0.0373 -0.0059 0.5659 0.5771 0.6123 0.1285 0.1352 0.2433 -0.0111 0.0054 0.0304 -0.0065 0.0287 0.0469 15 C 0.0006 0.7094 0.8103 -0.0293 -0.0359 -0.0193 -0.0284 0.6175 0.5977 0.5754 0.2262 0.1561 0.1243 0.0443 0.0219 0.0292 0.0067 0.0093 -0.0148 17 C 0.0006 0.4197 0.8067 -0.0313 -0.1882 -0.2129 -0.0381 0.8323 0.8573 0.6674 0.1842 0.1969 0.1486 0.0107 0.0194 0.0108 0.0124 0.0086 0.0062 18 C 0.0006 0.3581 0.8151 -0.0323 -0.1870 -0.2276 0.0269 0.8572 0.8300 0.6995 0.1912 0.1936 0.1587 0.0092 0.0130 0.0059 0.0181 0.0082 -0.0055 22 C 0.0006 0.1487 0.8449 -0.0357 -0.1590 -0.1705 -0.1848 0.8091 0.8728 0.8415 0.1819 0.1923 0.1839 0.0085 0.0138 0.0091 0.0040 0.0025 0.0083 3 O 0.0005 0.8952 0.9972 -0.0170 0.3280 0.3374 0.2129 0.8682 0.8671 0.9265 0.2688 0.2682 0.2929 -0.0015 0.0034 0.0171 -0.0044 0.0178 0.0275 8 O 0.0005 0.8970 0.9965 -0.0170 0.3405 0.3450 0.1926 0.8620 0.8636 0.9343 0.2655 0.2674 0.2972 -0.0070 0.0007 0.0215 -0.0067 0.0216 0.0300 12 O 0.0005 0.9003 0.9924 -0.0169 0.3540 0.3514 0.2177 0.8631 0.8692 0.9187 0.2698 0.2731 0.2897 -0.0049 0.0025 0.0184 -0.0029 0.0180 0.0277 13 O 0.0005 0.9021 0.9902 -0.0168 0.2437 0.3392 0.3721 0.9071 0.8778 0.8573 0.2859 0.2778 0.2705 0.0255 0.0149 0.0165 0.0040 0.0047 -0.0067 16 O 0.0005 0.8992 0.9938 -0.0169 0.2284 0.3337 0.3518 0.9157 0.8771 0.8612 0.2883 0.2750 0.2681 0.0273 0.0163 0.0176 0.0013 0.0039 -0.0063 4 Br -0.0037 0.0017 0.0161 0.0023 0.0024 0.0026 0.0205 0.0213 0.0236 -0.0003 0.0001 0.0000 -0.0000 0.0000 0.0004 0.4839 1.1358 0.3867 0.1969 0.1583 0.2597 0.8846 0.9174 1.0012 0.5399 0.5574 0.6207 0.0166 0.0106 0.0083 0.0088 0.0083 -0.0098 7 Br -0.0038 0.0017 0.0161 0.0025 0.0021 0.0026 0.0228 0.0187 0.0234 0.0003 0.0001 0.0000 -0.0005 0.0001 0.0003 0.4819 1.1417 0.3880 0.2717 0.1742 0.2899 0.9567 0.8100 0.9827 0.6037 0.4915 0.6213 -0.0048 0.0081 0.0025 0.0256 0.0089 -0.0081 10 Br -0.0037 0.0017 0.0161 0.0024 0.0023 0.0026 0.0215 0.0204 0.0234 -0.0001 0.0001 0.0001 -0.0002 0.0001 0.0005 0.4890 1.1363 0.3865 0.2006 0.1642 0.2253 0.9344 0.8850 1.0043 0.5623 0.5355 0.6131 0.0115 0.0136 0.0134 0.0168 0.0111 -0.0070 11 Br -0.0037 0.0017 0.0161 0.0025 0.0027 0.0021 0.0228 0.0238 0.0192 0.0002 0.0000 0.0002 0.0004 0.0000 -0.0005 0.4163 1.1504 0.3770 0.2317 0.2728 0.1264 0.9458 1.0009 0.7412 0.6020 0.6311 0.5073 -0.0023 0.0015 0.0093 -0.0063 0.0025 0.0180 5 Ru -0.0003 0.0002 -0.0022 0.0383 0.0000 0.0000 0.0000 0.0004 0.0003 0.0005 0.0047 0.0037 0.0062 0.0198 0.0356 0.0379 0.0218 0.0392 0.0166 0.2757 0.2656 -0.0346 0.3264 0.5768 0.6145 0.3527 0.6334 0.2734 0.4459 0.7209 0.7705 0.4509 0.7721 0.4139 0.0090 0.0567 0.1131 0.0470 0.1151 -0.0103 0.0166 0.1452 -0.1144 6 Ru -0.0003 0.0002 -0.0023 0.0425 0.0000 0.0000 0.0000 0.0004 0.0003 0.0004 0.0044 0.0043 0.0049 0.0203 0.0337 0.0387 0.0245 0.0344 0.0197 0.2358 0.2907 0.0281 0.3301 0.5493 0.6262 0.4037 0.5607 0.3187 0.4437 0.7177 0.7808 0.5189 0.7269 0.4294 0.0084 0.0261 0.1043 0.0485 0.0702 0.0219 -0.0884 0.0172 -0.0566 19 H 0.3103 0.3812 0.3734 0.0272 0.0257 0.0220 20 H 0.3244 0.3499 0.3789 0.0335 0.0204 0.0254 21 H 0.1611 0.8270 0.1920 0.0180 0.0096 0.0195 23 H 0.2103 0.4072 0.3775 0.0292 0.0292 0.0176 24 H -0.5664 1.1702 0.1970 0.0431 0.0353 0.0604 25 H 0.2574 0.4694 0.3590 0.0238 0.0303 0.0233 26 H 0.2528 0.4608 0.3546 0.0215 0.0228 0.0337 27 H 0.1728 0.4863 0.3624 0.0210 0.0349 0.0243 Gross Charges per Atom (Z minus electrons) ========================================== 0.2863 0.3526 -0.3059 -0.2722 0.5411 0.6616 -0.3317 -0.3052 0.3264 -0.2827 -0.1134 -0.3419 -0.3661 0.2254 0.1988 -0.3357 0.2889 0.2671 -0.1398 -0.1324 -0.2274 0.4282 -0.0710 0.0605 -0.1634 -0.1462 -0.1018 Net Total: -0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 3.3164 2 : 0.0110 3.2775 3 : -0.0032 0.4595 5.8146 4 : -0.0316 -0.0040 -0.0028 7.2098 5 : 0.0407 0.0261 0.0345 0.1119 6.9144 6 : -0.0087 -0.0071 0.0003 0.1137 -0.0212 6.8589 7 : -0.0297 -0.0168 -0.0018 -0.0321 0.1747 0.0004 7.2641 8 : -0.0029 0.0039 -0.0001 -0.0036 0.0342 -0.0003 -0.0025 5.8242 9 : 0.0008 -0.0871 0.0041 -0.0035 -0.0034 -0.0076 -0.0163 0.4524 3.3269 10 : -0.0270 -0.0148 -0.0006 -0.0212 0.1329 0.0793 -0.0086 0.0001 -0.0195 7.1775 11 : 0.0007 0.0000 -0.0000 0.0001 0.0025 -0.0013 0.0001 -0.0037 0.0055 -0.0300 6.8332 12 : 0.0000 0.0017 -0.0008 -0.0006 0.0011 0.0292 -0.0000 0.0000 0.0000 -0.0012 -0.0000 5.8652 13 : 0.0000 -0.0000 0.0000 0.0003 0.0002 0.0266 -0.0000 0.0000 0.0000 0.0009 0.0000 0.0012 5.8974 14 : -0.0009 0.0028 0.0015 -0.0137 -0.0209 0.0649 -0.0001 -0.0000 -0.0006 -0.0192 -0.0001 0.4538 -0.0056 3.3664 15 : -0.0003 -0.0004 0.0000 -0.0168 -0.0087 0.0874 -0.0000 -0.0000 -0.0006 -0.0327 -0.0001 -0.0061 0.4462 0.0697 3.3900 16 : 0.4513 -0.0031 0.0007 0.0010 0.0302 0.0003 -0.0001 0.0007 -0.0030 0.0007 -0.0000 0.0000 -0.0000 0.0000 0.0000 5.8565 17 : 0.0006 0.0007 -0.0000 0.0092 0.0059 0.0847 -0.0001 -0.0016 -0.0025 -0.0054 0.0006 0.0010 -0.0018 -0.0240 -0.0133 -0.0000 2.7583 18 : 0.0002 0.0002 -0.0000 -0.0008 0.0041 0.0631 -0.0000 0.0002 -0.0005 -0.0035 -0.0021 0.0013 -0.0021 -0.0301 -0.0070 -0.0000 0.4452 2.5341 19 : 0.0001 0.0001 -0.0000 0.0006 0.0008 -0.0241 0.0000 0.0000 -0.0000 0.0034 0.0002 0.0001 0.0020 -0.0043 -0.0142 -0.0000 -0.0776 0.4348 0.9312 20 : 0.0004 0.0002 -0.0000 0.0015 0.0017 -0.0178 -0.0000 -0.0000 -0.0005 -0.0036 0.0050 0.0001 -0.0003 -0.0055 -0.0015 -0.0000 -0.0777 0.4289 -0.0627 0.9338 21 : 0.0006 0.0006 -0.0000 -0.0245 0.0051 0.0736 -0.0000 0.0000 0.0005 0.0166 0.0003 -0.0041 -0.0020 -0.0569 -0.0837 -0.0000 -0.0268 0.0478 -0.0052 -0.0095 1.3006 22 : -0.0000 0.0001 -0.0000 -0.0123 -0.0003 -0.0138 0.0000 0.0001 0.0001 -0.0006 -0.0000 -0.0001 0.0001 0.0013 0.0037 -0.0000 0.3443 -0.0443 -0.0309 0.0094 -0.0014 2.1899 23 : -0.0006 -0.0039 0.0002 -0.0162 -0.0104 -0.0205 0.0005 0.0035 0.0246 -0.0073 0.0002 0.0001 -0.0004 -0.0041 -0.0008 0.0000 0.4215 -0.1090 0.0063 -0.0706 -0.0047 -0.0626 0.9794 24 : -0.0040 -0.0002 -0.0000 0.0016 0.0006 0.0028 0.0001 0.0009 0.0039 0.0654 0.3017 -0.0000 -0.0000 0.0006 0.0000 0.0007 0.0016 0.0008 -0.0006 0.0032 -0.0000 -0.0002 -0.0009 0.5614 25 : 0.0000 0.0000 -0.0000 0.0008 -0.0002 -0.0076 0.0000 -0.0000 -0.0000 -0.0011 -0.0001 -0.0000 0.0009 0.0002 0.0067 -0.0000 -0.0384 -0.0349 -0.0144 -0.0036 -0.0019 0.3963 0.0166 -0.0000 0.9400 26 : 0.0000 0.0000 -0.0000 0.0008 0.0005 -0.0013 0.0000 -0.0002 0.0000 -0.0003 0.0005 0.0000 -0.0002 -0.0008 0.0015 -0.0000 -0.0627 0.0026 -0.0058 0.0053 -0.0013 0.4040 -0.0346 -0.0001 -0.0363 0.9145 27 : -0.0001 0.0002 -0.0000 0.0047 0.0019 -0.0155 -0.0000 -0.0000 -0.0003 0.0027 0.0000 -0.0001 0.0026 0.0001 -0.0178 -0.0000 -0.0305 0.0038 0.0001 -0.0036 0.0040 0.3890 -0.0353 0.0002 -0.0595 -0.0401 0.8952 ================================================= 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 0.0877 2 C 0.1133 3 C 0.1086 4 C 0.0899 5 C 0.0892 6 C -0.0213 7 C -0.0782 8 C -0.1008 9 O -0.0562 10 O -0.0586 11 O -0.0922 12 O -0.1069 13 O -0.0844 14 Br -0.1391 15 Br -0.2308 16 Br -0.0636 17 Br -0.1001 18 Ru 0.2140 19 Ru 0.2342 20 H 0.0518 21 H 0.0386 22 H -0.0727 23 H 0.0236 24 H 0.0244 25 H 0.0415 26 H 0.0546 27 H 0.0337 Sum of these charges (accuracy NumInt/Tails) = 0.00002841 ============================= 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 -4.062 -0.224 -2.231 -3.840 -0.071 -2.178 -3.974 -0.151 0.073 2 C -2.162 -4.055 -0.217 -2.231 -3.863 -0.095 -2.177 -3.928 -0.105 0.112 3 O -3.223 -4.907 -0.130 -3.469 -4.711 -0.180 -3.250 -4.922 -0.172 -0.043 4 Br -26.395 -8.568 0.037 -26.420 -8.611 -0.032 -26.395 -8.762 -0.158 -0.195 5 Ru -31.803 -11.096 1.101 -31.954 -11.143 0.904 -31.767 -10.879 1.354 0.253 6 Ru -31.804 -10.594 1.602 -31.950 -10.731 1.319 -31.769 -10.324 1.907 0.305 7 Br -26.394 -8.614 -0.008 -26.409 -8.620 -0.029 -26.395 -8.873 -0.267 -0.259 8 O -3.223 -4.915 -0.138 -3.470 -4.711 -0.181 -3.250 -4.939 -0.189 -0.051 9 C -2.162 -4.005 -0.167 -2.233 -3.828 -0.061 -2.177 -3.897 -0.073 0.094 10 Br -26.396 -8.378 0.227 -26.424 -8.440 0.135 -26.395 -8.510 0.095 -0.132 11 Br -26.397 -7.763 0.840 -26.420 -7.935 0.645 -26.396 -7.879 0.725 -0.115 12 O -3.222 -4.911 -0.133 -3.464 -4.713 -0.177 -3.250 -4.966 -0.216 -0.083 13 O -3.221 -4.908 -0.129 -3.461 -4.709 -0.170 -3.249 -4.984 -0.233 -0.104 14 C -2.162 -4.009 -0.172 -2.233 -3.805 -0.038 -2.177 -3.918 -0.095 0.076 15 C -2.162 -3.972 -0.134 -2.233 -3.762 0.005 -2.178 -3.902 -0.080 0.054 16 O -3.222 -4.906 -0.128 -3.464 -4.714 -0.178 -3.249 -4.950 -0.200 -0.071 17 C -2.163 -3.310 0.527 -2.314 -3.341 0.345 -2.185 -3.322 0.493 -0.034 18 C -2.163 -2.843 0.994 -2.305 -2.998 0.697 -2.187 -2.895 0.918 -0.076 19 H -0.093 -1.459 -0.551 -0.120 -1.278 -0.398 -0.133 -1.348 -0.481 0.070 20 H -0.093 -1.491 -0.583 -0.122 -1.305 -0.427 -0.133 -1.394 -0.526 0.057 21 H -0.084 -1.686 -0.770 -0.113 -1.503 -0.616 -0.111 -1.786 -0.897 -0.128 22 C -2.163 -2.369 1.468 -2.313 -2.655 1.032 -2.189 -2.439 1.372 -0.096 23 H -0.093 -1.590 -0.682 -0.126 -1.360 -0.486 -0.134 -1.477 -0.611 0.071 24 H -0.087 -1.924 -1.011 -0.116 -1.671 -0.787 -0.102 -1.867 -0.969 0.042 25 H -0.092 -1.434 -0.527 -0.121 -1.248 -0.369 -0.134 -1.335 -0.469 0.058 26 H -0.092 -1.415 -0.508 -0.118 -1.243 -0.361 -0.131 -1.308 -0.439 0.069 27 H -0.092 -1.491 -0.583 -0.121 -1.305 -0.426 -0.132 -1.398 -0.531 0.053 --------------------------------------------------------------------------------------------------- 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 -0.194467 -0.734097 -0.321067 0.099442 0.228710 0.188678 0.035127 -0.404803 -0.133738 0.176092 2 C -0.163572 0.168100 -0.216386 0.790192 0.076493 0.084300 0.179462 -0.270076 -0.059203 0.193583 3 O -0.128451 -0.078497 0.053155 -0.183017 -0.156804 -0.017725 0.197356 -0.245729 -0.140283 0.402533 4 Br -0.126944 -0.104733 0.134956 -0.066459 0.056314 0.371228 -0.147375 0.177591 -0.090767 -0.233905 5 Ru 1.254265 -0.411514 -0.241258 0.044156 -0.045011 0.309564 0.287903 -1.198688 -0.418371 1.243699 6 Ru 1.455655 0.263019 0.602459 0.297294 -0.191452 0.044382 0.189959 -0.422882 -0.297898 0.614334 7 Br -0.207861 -0.113456 0.170809 0.052028 -0.513210 -0.688795 -0.157680 0.955451 0.364208 -0.442241 8 O -0.155033 0.047738 -0.063979 0.215473 -0.350649 0.153402 0.008339 -0.353468 -0.029196 0.704117 9 C -0.169317 -0.179049 0.108465 -0.793371 -0.136889 0.143239 -0.071824 -0.170728 -0.096741 0.307617 10 Br 0.016097 -0.048638 0.072900 -0.283581 -0.047827 0.054762 0.457400 0.321692 -0.103886 -0.273865 11 Br 0.291288 0.504722 -0.201657 0.664161 -0.374501 -0.299797 1.111183 -1.198323 -0.398931 1.572823 12 O -0.169042 -0.036137 0.074339 -0.210267 -0.277276 -0.013170 0.098966 -0.181043 -0.176875 0.458318 13 O -0.187443 -0.216067 -0.113201 0.018117 0.391609 0.242045 -0.016412 -0.143545 -0.026843 -0.248064 14 C -0.183744 0.222543 -0.104570 0.767215 -0.167538 0.021276 0.008009 0.004962 -0.251735 0.162576 15 C -0.169715 0.639713 0.409927 -0.023068 0.217529 0.073136 -0.010195 -0.318988 -0.108198 0.101460 16 O -0.161165 0.198719 0.091248 -0.024162 0.420210 0.249777 -0.047172 -0.212641 -0.050271 -0.207569 17 C 0.016175 -0.061784 0.059142 -0.225718 0.193766 0.127896 -0.305006 0.174975 0.413621 -0.368741 18 C 0.049024 -0.066832 0.173068 -0.140235 0.244729 0.040428 -0.279379 0.318343 0.324044 -0.563072 19 H -0.058361 0.001216 0.027368 -0.013858 0.016158 0.089273 -0.021265 0.134500 0.031023 -0.150658 20 H -0.089097 0.018872 0.054213 -0.016958 0.170962 -0.018645 -0.100043 -0.036302 0.059894 -0.134660 21 H -0.392855 -0.031986 0.178598 0.049357 -0.109178 -0.130303 -0.003094 0.088740 0.037980 0.020438 22 C 0.212883 0.042139 0.017101 -0.089231 0.111625 0.022046 -0.014342 -0.004176 0.073138 -0.107450 23 H -0.111445 0.024313 0.026880 -0.065485 -0.001626 0.128631 -0.040477 0.154621 0.110489 -0.152995 24 H -0.417868 0.086775 -0.002657 0.077574 -0.034536 0.016076 0.056112 -0.060385 -0.019772 0.094921 25 H -0.063381 0.006711 0.004357 -0.002898 0.016128 0.086530 0.024429 0.064412 0.050777 -0.080540 26 H -0.051583 0.002103 -0.002989 -0.008162 -0.075375 0.001745 0.041156 -0.105572 -0.012863 0.180947 27 H -0.094044 0.009151 0.061530 -0.064053 0.070867 -0.083765 0.014066 0.046436 0.044966 -0.117303 --------------------------------------- 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 -0.194467 -0.142148 -0.170659 2 C -0.163572 -0.246360 0.295606 3 O -0.128451 0.051445 -0.280770 4 Br -0.126944 -0.186750 -0.298931 5 Ru 1.254265 0.844836 0.910092 6 Ru 1.455655 0.969697 0.905665 7 Br -0.207861 -0.241927 -0.321219 8 O -0.155033 0.021573 0.048698 9 C -0.169317 -0.207907 -0.171572 10 Br 0.016097 -0.022708 -0.110994 11 Br 0.291288 -0.020053 -0.038906 12 O -0.169042 0.000219 0.029949 13 O -0.187443 -0.050490 -0.070376 14 C -0.183744 -0.269666 -0.285797 15 C -0.169715 -0.138461 -0.097158 16 O -0.161165 0.008542 -0.036592 17 C 0.016175 -0.060192 0.065610 18 C 0.049024 0.020521 0.043781 19 H -0.058361 0.043160 0.016908 20 H -0.089097 -0.033311 -0.040412 21 H -0.392855 -0.209193 -0.172574 22 C 0.212883 0.198067 -0.003444 23 H -0.111445 -0.075312 -0.083346 24 H -0.417868 -0.128997 -0.142787 25 H -0.063381 -0.039017 -0.002811 26 H -0.051583 0.044096 0.064120 27 H -0.094044 -0.129664 -0.052079 ------------------------------------------------ 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.) 0.1876 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 -0.2776 1.3705 -2.4489 12.7835 -19.1044 -1.0152 -5.2746 3.3197 -7.5090 MDC-d -0.0000 0.1114 4.0463 -0.2516 3.5925 -1.6657 -6.7163 -12.8191 6.9386 9.2266 MDC-q 0.0000 0.1114 4.0463 -0.2516 1.2830 -0.6247 -6.3972 -12.9705 9.2273 11.6874 Fit.Dens. -0.0000 0.1114 4.0463 -0.2516 1.2830 -0.0266 -5.6496 -12.9705 8.7746 11.6874 ============= Dipole Moment *** (Debye) *** ============= Vector : 0.11090750 4.04645363 -0.25044027 Magnitude: 4.05571298 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 1.28163493 0.56500902 -4.90907259 -12.97257897 8.32155162 11.69094404 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): 69.215948569844670 1883.4618 43433.67 181726.45 Delta V^Pauli Coulomb: -41.483169305063853 -1128.8145 -26031.08 -108914.05 Delta V^Pauli LDA-XC: -7.671183405621345 -208.7435 -4813.74 -20140.69 Delta V^Pauli GGA-Exchange: 0.554825891772865 15.0976 348.16 1456.70 Delta V^Pauli GGA-Correlation: -0.552411867015490 -15.0319 -346.64 -1450.36 -------------------- ----------- ---------- ----------- Total Pauli Repulsion: 20.064009883916849 545.9695 12590.36 52678.05 (Total Pauli Repulsion = Delta E^Pauli in BB paper) Steric Interaction Pauli Repulsion (Delta E^Pauli): 20.064009883916849 545.9695 12590.36 52678.05 Electrostatic Interaction: -4.940095679798902 -134.4268 -3099.96 -12970.22 (Electrostatic Interaction = Delta V_elstat in the BB paper) -------------------- ----------- ---------- ----------- Total Steric Interaction: 15.123914204117948 411.5426 9490.40 39707.83 (Total Steric Interaction = Delta E^0 in the BB paper) Orbital Interactions A: -20.647717181519887 -561.8530 -12956.64 -54210.57 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -20.647717181519919 -561.8530 -12956.64 -54210.57 Alternative Decomposition Orb.Int. Kinetic: -65.096470261918327 -1771.3651 -40848.66 -170910.76 Coulomb: 41.211459319007901 1121.4209 25860.58 108200.67 XC: 3.237293761390516 88.0912 2031.43 8499.51 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -20.647717181519909 -561.8530 -12956.64 -54210.57 Residu (E=Steric+OrbInt+Res): -0.000006001359872 -0.0002 -0.00 -0.02 Dispersion Energy: -0.113612543256626 -3.0916 -71.29 -298.29 Total Bonding Energy: -5.637421522018468 -153.4020 -3537.54 -14801.05 Summary of Bonding Energy (energy terms are taken from the energy decomposition above) ====================================================================================== Electrostatic Energy: -4.940095679798902 -134.4268 -3099.96 -12970.22 Kinetic Energy: 4.119478307926343 112.0967 2585.01 10815.69 Coulomb (Steric+OrbInt) Energy: -0.271715987415824 -7.3938 -170.50 -713.39 XC Energy: -4.431475619473455 -120.5866 -2780.79 -11634.84 Dispersion Energy: -0.113612543256626 -3.0916 -71.29 -298.29 -------------------- ----------- ---------- ----------- Total Bonding Energy: -5.637421522018463 -153.4020 -3537.54 -14801.05 Correction terms (incorporated in energies above; only for test purposes): 1. Indication of fit-quality: 1st-order fit-correction used in the energy (hartree): -0.0000435697 2. Electrostatic (Fit correction): 0.0000000000 Scaled ZORA energy correction, not included in bonding energy (hartree): -0.0000997961 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: -665.709250511757546 -18114.8704 -417738.91 -1747819.39 Exchange GGA: -43.775000593523899 -1191.1784 -27469.23 -114931.25 Correlation LDA: 0.000000000000000 0.0000 0.00 0.00 Correlation GGA: -14.041171722369711 -382.0797 -8810.97 -36865.09 -------------------- ----------- ---------- ----------- Total XC: -723.525422827651255 -19688.1285 -454019.11 -1899615.73 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.: 48 49 50 51 52 53 54 55 56 57 58 59 60 61 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: 0.97 0.00 0.00 0.03 0.01 0.15 0.37 0.00 -0.00 0.00 3.02 0.19 0.08 0.11 118: 1.39 0.07 -0.00 0.07 0.15 0.29 0.57 0.00 0.00 0.26 0.84 0.15 1.76 0.42 129: -0.00 0.03 0.02 0.08 0.35 0.00 -0.00 0.20 0.12 0.00 0.46 2.50 0.26 0.00 132: 0.05 0.01 0.01 0.00 0.04 0.10 0.00 -0.01 0.00 -0.02 2.50 7.02 1.30 1.08 135: 0.04 0.03 0.02 0.02 0.24 -0.01 0.07 0.03 0.04 -0.00 0.12 12.72 7.50 1.72 138: -0.01 0.01 -0.00 0.02 0.05 0.00 -0.01 0.11 0.15 -0.00 0.06 0.43 1.54 0.35 146: 0.03 0.08 0.04 0.02 0.31 0.05 0.02 0.16 0.04 0.00 0.37 2.47 0.27 0.00 149: 0.08 0.12 0.00 -0.01 0.10 -0.00 0.01 -0.03 0.02 -0.03 2.38 7.41 1.71 1.17 152: -0.00 0.01 0.04 -0.00 0.16 0.04 0.08 0.01 0.11 0.00 0.10 12.03 7.55 3.13 163: -0.01 0.27 0.01 -0.00 0.16 0.22 0.00 0.47 0.00 0.01 0.02 -0.01 1.03 4.61 166: 0.05 0.39 0.03 0.03 0.39 0.17 0.01 0.07 -0.00 0.02 0.47 0.10 6.90 0.89 169: 0.09 1.18 -0.00 0.01 0.08 -0.00 0.08 0.40 0.00 0.00 0.04 0.98 0.03 7.77 172: 0.00 0.68 0.01 0.00 0.08 0.04 -0.00 0.58 -0.00 0.00 0.02 0.19 0.06 1.61 180: 0.99 0.09 0.02 0.05 -0.01 -0.01 0.27 0.01 -0.00 0.05 0.29 0.12 3.51 2.10 183: 0.27 0.13 0.05 0.04 0.01 0.53 0.03 0.01 -0.00 -0.02 0.01 -0.00 -0.02 1.86 186: 0.01 0.06 0.04 -0.00 0.12 1.86 1.52 -0.00 0.00 0.01 0.42 0.17 0.51 2.86 189: 0.00 0.02 0.09 0.03 1.11 0.04 0.27 0.01 0.02 0.00 0.13 0.01 1.77 1.99 200: 0.05 0.69 0.00 0.02 0.08 0.49 0.07 0.54 0.01 0.00 -0.01 0.11 -0.01 2.21 203: 0.01 0.52 0.02 0.05 0.09 0.21 0.01 0.46 0.02 0.00 0.01 0.04 -0.00 2.28 206: 0.03 2.06 0.06 0.00 0.08 1.37 0.08 2.70 0.04 0.01 0.07 0.42 0.02 9.86 223: 0.05 0.25 0.01 0.00 1.34 0.07 0.02 0.17 0.03 0.00 0.05 0.32 1.80 0.10 251: 0.06 0.08 0.01 0.00 0.03 0.14 -0.00 0.01 0.00 0.00 1.20 2.94 0.57 0.44 254: 0.10 0.06 0.04 0.02 0.29 0.00 0.10 0.02 0.13 0.00 0.06 5.88 3.10 0.79 268: 0.13 0.21 0.03 0.02 0.20 0.00 0.01 0.00 0.02 0.00 1.17 3.29 0.77 0.48 271: 0.02 0.06 0.09 0.00 0.39 0.10 0.09 0.00 0.18 0.00 0.06 5.29 3.13 1.33 285: 0.08 1.22 0.10 0.08 0.80 0.25 0.01 0.18 0.00 0.02 0.24 0.05 3.17 0.48 288: 0.34 3.43 0.00 0.02 0.20 0.01 0.08 0.91 0.01 0.00 0.02 0.40 0.02 3.13 291: 0.04 0.97 0.01 0.01 0.00 0.01 0.00 0.36 0.00 0.00 0.01 0.04 -0.00 1.29 302: 0.19 0.20 0.09 0.02 0.03 1.05 0.41 -0.00 0.00 0.00 -0.00 -0.00 0.15 1.34 305: 0.00 0.29 0.14 0.01 0.18 3.63 2.92 0.00 0.00 0.00 0.23 0.06 0.31 0.94 308: 0.04 0.08 0.22 0.10 2.44 0.05 0.65 0.00 0.02 0.00 0.07 0.00 0.79 0.91 322: 3.06 0.17 -0.00 0.11 0.31 0.60 0.75 0.01 0.00 0.55 0.49 0.03 0.76 0.18 325: 0.08 1.17 0.00 0.01 0.06 0.00 0.01 0.56 0.00 0.05 0.01 0.03 0.08 0.05 336: 13.86 0.53 0.01 0.14 2.42 12.40 0.08 3.03 0.02 1.72 3.97 6.36 0.05 0.07 339: 0.32 0.00 0.01 0.14 6.19 17.95 16.96 0.75 0.04 0.21 0.12 0.12 0.86 2.15 342: 3.41 19.53 0.13 0.24 0.45 0.01 0.32 54.12 0.78 0.01 0.25 0.34 0.03 0.75 353: 9.15 0.88 0.04 0.41 0.02 1.19 0.05 0.01 6.54 61.31 4.25 0.18 0.60 0.08 356: 2.90 0.74 0.01 0.01 2.30 0.93 5.40 -0.00 2.29 14.09 10.87 0.92 7.21 0.89 359: 1.74 0.05 0.56 0.22 5.18 0.98 0.28 0.88 70.55 2.81 1.34 0.02 0.64 0.05 370: 25.42 0.52 0.52 0.85 1.61 0.09 -0.00 0.00 0.13 0.39 1.90 0.15 2.62 2.16 373: 1.32 0.50 0.12 0.09 3.53 0.20 5.92 0.04 0.15 0.13 8.44 2.53 1.22 0.55 376: 4.62 0.16 3.54 0.63 26.68 8.59 1.83 0.03 1.97 0.07 1.14 0.30 0.00 0.01 387: 0.77 2.04 31.10 29.40 9.64 4.22 0.12 0.06 0.06 0.00 0.00 0.05 0.02 0.00 390: 0.44 0.03 52.66 39.46 0.43 0.12 0.63 0.00 0.00 0.00 0.01 0.00 0.14 0.01 393: 0.01 0.66 4.03 22.51 0.20 -0.00 0.04 0.01 0.12 0.00 0.05 0.06 0.30 0.17 401: 0.09 0.00 0.01 -0.00 0.01 0.12 0.20 0.00 0.00 0.01 2.32 1.71 0.13 -0.08 404: 0.04 0.05 -0.00 0.00 -0.04 -0.04 -0.02 0.01 0.08 0.84 2.18 2.66 0.84 0.01 405: 1.25 0.00 -0.00 0.00 0.05 0.18 0.25 0.02 0.04 0.01 0.34 2.95 2.30 0.66 407: 0.72 0.20 0.21 0.02 1.05 1.03 0.17 0.40 2.53 0.13 1.91 9.59 1.21 0.02 408: -0.01 -0.00 0.00 0.00 0.01 0.04 -0.00 0.10 0.17 0.10 0.27 1.67 0.04 0.18 410: 8.38 0.33 0.02 0.18 1.86 2.46 3.34 0.08 0.13 6.27 18.79 0.04 0.36 0.15 411: 0.05 -0.00 0.00 0.00 0.00 0.05 0.13 0.01 0.01 0.22 1.48 0.02 0.06 0.04 413: 9.45 1.50 0.04 0.92 0.29 3.09 6.47 0.00 1.42 7.06 11.50 0.25 2.45 0.23 416: 0.60 7.56 0.02 0.04 2.05 0.03 0.18 2.89 0.43 1.28 0.20 1.79 0.55 0.00 419: 0.21 1.11 0.63 0.26 4.03 0.09 0.00 0.22 9.61 0.14 6.11 1.50 0.85 -0.00 425: -0.51 0.08 0.00 0.00 -0.05 0.09 -0.02 0.02 -0.00 0.01 1.09 0.14 2.74 0.10 426: -0.01 0.42 0.03 0.04 0.14 0.62 -0.09 0.01 0.00 0.00 0.05 -0.24 -0.02 5.51 427: -0.01 0.20 0.07 0.02 0.35 0.06 -0.06 -0.04 0.02 0.01 0.26 0.05 1.37 0.82 428: 0.11 21.71 0.33 0.41 0.63 0.86 0.09 10.97 0.02 0.08 0.20 0.02 4.32 11.08 429: 0.00 -0.01 0.00 0.00 0.06 -0.01 -0.03 0.10 -0.00 0.01 0.01 0.01 0.50 1.22 431: 2.24 0.05 0.96 0.03 0.06 16.37 18.07 0.64 0.04 0.14 1.05 0.79 7.06 0.00 434: 0.02 7.99 0.33 0.03 0.06 6.50 18.20 4.33 0.01 0.01 0.75 0.01 4.38 2.44 437: -0.00 2.76 0.74 0.78 15.76 0.10 7.36 0.60 0.05 0.00 0.03 0.00 0.04 2.38 440: 1.85 9.88 0.24 0.01 0.91 1.30 0.16 9.06 0.09 0.01 0.17 0.37 0.03 5.89 455: 1.96 0.05 0.01 0.02 1.45 5.03 3.25 0.59 0.01 0.04 0.31 0.56 2.09 1.10 479: 0.01 1.14 0.07 0.01 0.03 0.57 0.02 0.26 0.00 0.01 0.07 0.15 0.29 0.53 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 0.03 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 1.46 0.02 -0.00 0.75 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 0.74 0.08 -0.01 0.02 0.01 0.01 0.02 0.03 1.52 0.02 -0.00 0.61 0.00 -0.00 0.61 0.00 -0.00 0.78 0.08 -0.01 0.02 0.00 0.00 0.03 0.03 1.47 0.02 -0.00 0.66 0.00 -0.00 0.67 0.01 -0.00 0.75 0.10 -0.01 0.02 0.01 0.01 0.03 0.03 1.47 0.01 -0.00 0.73 0.08 -0.01 0.71 0.03 -0.00 0.67 0.01 -0.00 0.01 0.03 0.02 0.03 0.01 1.21 -0.01 0.00 0.82 0.01 -0.01 0.82 0.03 -0.01 0.81 -0.04 -0.00 0.02 0.01 0.02 0.01 0.01 1.16 -0.01 0.00 0.85 0.02 -0.01 0.79 0.01 -0.01 0.89 -0.01 -0.00 0.01 0.01 0.01 0.01 0.01 0.98 -0.02 0.00 0.83 0.01 -0.01 0.90 0.01 -0.01 0.86 -0.01 -0.01 0.01 0.01 0.01 0.01 0.00 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 1.48 -0.01 0.00 1.43 -0.01 -0.00 0.02 0.00 0.00 0.02 0.02 1.88 -0.01 0.00 1.50 -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 1.88 -0.01 0.00 1.44 -0.01 -0.00 1.50 -0.01 -0.00 1.51 -0.01 0.00 0.00 0.02 0.01 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 1.67 -0.02 0.00 1.67 -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 1.86 -0.01 0.00 1.51 -0.01 0.00 1.92 -0.00 0.00 0.00 0.01 0.01 0.00 0.01 2.03 -0.00 0.00 1.73 -0.01 0.00 1.63 -0.02 0.00 1.88 -0.01 -0.00 0.01 0.01 0.01 0.01 0.01 1.97 -0.01 -0.00 1.81 -0.00 -0.00 1.93 0.00 -0.00 1.41 -0.01 -0.00 0.01 0.00 0.00 0.01 0.00 0.47 0.06 0.00 0.02 0.15 -0.12 1.05 -0.01 -0.00 1.33 -0.00 -0.00 1.39 0.00 -0.00 1.52 0.01 -0.00 1.55 0.02 -0.00 0.54 0.04 -0.00 -0.09 0.02 -0.06 1.19 -0.00 -0.00 1.40 -0.00 -0.00 1.33 -0.01 -0.00 1.54 0.01 -0.00 1.40 0.00 -0.00 1.07 -0.01 -0.00 0.03 0.03 0.02 1.06 -0.00 -0.00 0.03 0.02 0.03 1.20 -0.05 0.00 0.02 0.01 0.02 1.03 -0.04 -0.00 0.03 0.03 0.02 0.75 0.06 -0.01 0.04 0.04 0.06 1.09 0.00 -0.00 0.02 0.03 0.02 1.06 0.01 -0.00 0.02 0.02 0.03 1.03 -0.00 -0.00 0.02 0.03 0.02 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 ------------------------------------------------------------------------------------- -20.572 2.00 6 A 39.31% 1 S -13.644 2.00 6 C 22.70% 1 S -13.644 2.00 7 C 12.79% 1 S -13.644 2.00 8 C 3.54% 1 S -6.532 1.00 23 H 3.13% 1 S -19.913 2.00 16 Br 3.06% 1 S -6.532 1.00 20 H 2.85% 1 S -6.532 1.00 21 H 2.53% 1 S -6.532 1.00 25 H 2.52% 1 S -6.532 1.00 26 H 2.19% 1 S -6.532 1.00 27 H 2.15% 1 P:y -5.259 0.67 7 C -1.70% 2 S 2.395 0.00 23 H 1.67% 1 S -4.246 1.00 19 Ru 1.58% 1 P:x -5.259 0.67 8 C 1.05% 1 S -19.913 2.00 17 Br 1.01% 1 P:y -5.259 0.67 6 C -20.213 2.00 7 A 58.46% 1 S -19.913 2.00 16 Br 32.61% 1 S -19.913 2.00 17 Br 3.98% 1 S -6.532 1.00 24 H 1.83% 1 S -13.644 2.00 6 C -1.34% 2 S 2.395 0.00 24 H -19.967 2.00 8 A 57.37% 1 S -19.913 2.00 17 Br 36.91% 1 S -19.913 2.00 16 Br 2.57% 1 S -6.532 1.00 24 H 1.26% 1 P:z 11.052 0.00 24 H -19.379 2.00 9 A 96.89% 1 S -19.913 2.00 14 Br 1.22% 1 S -19.913 2.00 16 Br -18.703 2.00 10 A 98.55% 1 S -19.913 2.00 15 Br 0.92% 1 S -19.913 2.00 14 Br -17.809 2.00 11 A 30.80% 1 S -13.644 2.00 8 C 22.31% 1 S -13.644 2.00 7 C 10.11% 1 S -6.532 1.00 26 H 9.05% 1 S -6.532 1.00 27 H 8.90% 1 S -6.532 1.00 25 H 6.46% 1 S -6.532 1.00 21 H 5.23% 1 S -6.532 1.00 20 H 4.20% 1 P:x -5.259 0.67 6 C 3.05% 1 P:z -5.259 0.67 6 C -3.00% 2 P:x 4.579 0.00 6 C -2.40% 2 P:z 4.579 0.00 6 C 1.60% 1 P:y -5.259 0.67 6 C 1.15% 1 P:z 11.052 0.00 26 H -15.238 2.00 12 A 19.23% 1 S -13.644 2.00 2 C 18.16% 1 S -13.644 2.00 3 C 10.63% 1 P:z -9.062 1.33 10 O 10.15% 1 P:z -9.062 1.33 9 O 7.95% 1 S -23.873 2.00 9 O 7.30% 1 S -23.873 2.00 10 O 5.36% 1 D:z2 -5.054 1.40 18 Ru 4.57% 1 S -4.246 1.00 18 Ru 4.01% 1 S -13.644 2.00 1 C 3.22% 1 P:z -5.259 0.67 3 C 2.59% 1 P:z -5.259 0.67 2 C 1.53% 1 P:x -9.062 1.33 13 O 1.38% 1 S -23.873 2.00 13 O 1.36% 1 P:x -9.062 1.33 9 O 1.09% 1 D:yz -5.054 1.40 18 Ru -14.726 2.00 13 A 17.01% 1 S -13.644 2.00 5 C 13.35% 1 S -13.644 2.00 4 C 8.25% 1 P:z -9.062 1.33 11 O 7.43% 1 P:x -9.062 1.33 12 O 6.55% 1 S -23.873 2.00 12 O 6.24% 1 S -6.532 1.00 23 H 5.97% 1 S -23.873 2.00 11 O 5.26% 1 S -13.644 2.00 6 C 3.37% 1 S -4.246 1.00 19 Ru 3.30% 1 S -6.532 1.00 20 H 2.50% 1 P:x -5.259 0.67 5 C 2.20% 1 P:y -5.259 0.67 7 C 2.10% 1 P:y -9.062 1.33 12 O 2.08% 1 P:z -5.259 0.67 4 C 2.06% 1 S -13.644 2.00 7 C 1.86% 1 S -6.532 1.00 25 H 1.69% 1 P:x -5.259 0.67 8 C -1.43% 1 P:x -0.064 0.00 19 Ru 1.31% 1 S -13.644 2.00 1 C -1.17% 2 S 2.395 0.00 22 H 1.15% 1 P:z -9.062 1.33 9 O 1.13% 1 S -6.532 1.00 21 H -14.696 2.00 14 A 27.11% 1 S -13.644 2.00 1 C 16.22% 1 P:x -9.062 1.33 13 O 12.70% 1 S -23.873 2.00 13 O 5.23% 1 S -6.532 1.00 23 H 4.46% 1 S -13.644 2.00 6 C 3.81% 1 S -6.532 1.00 20 H 3.29% 1 P:y -9.062 1.33 13 O 2.96% 1 S -13.644 2.00 7 C 2.56% 1 P:x -5.259 0.67 1 C 2.23% 1 D:z2 -5.054 1.40 18 Ru 1.88% 1 P:y -5.259 0.67 7 C 1.80% 1 S -6.532 1.00 21 H 1.72% 1 S -13.644 2.00 4 C 1.62% 1 D:xy -5.054 1.40 18 Ru 1.41% 1 S -6.532 1.00 25 H 1.34% 1 D:x2-y2 -5.054 1.40 18 Ru 1.08% 1 P:z -9.062 1.33 10 O -1.06% 1 P:x -0.064 0.00 18 Ru 1.06% 1 S -13.644 2.00 3 C 1.01% 1 P:x -5.259 0.67 8 C 1.00% 1 P:z -9.062 1.33 11 O 1.00% 1 P:y -5.259 0.67 6 C -14.668 2.00 15 A 12.36% 1 S -13.644 2.00 4 C 9.25% 1 S -13.644 2.00 1 C 7.93% 1 P:z -9.062 1.33 11 O 6.79% 1 S -6.532 1.00 23 H 6.37% 1 S -13.644 2.00 6 C 5.84% 1 P:x -9.062 1.33 13 O 5.79% 1 S -23.873 2.00 11 O 5.69% 1 S -6.532 1.00 20 H 4.97% 1 S -13.644 2.00 7 C 4.68% 1 S -23.873 2.00 13 O 3.01% 1 P:y -5.259 0.67 7 C 3.00% 1 S -6.532 1.00 21 H 2.04% 1 S -13.644 2.00 5 C 1.82% 1 S -6.532 1.00 25 H 1.69% 1 P:y -5.259 0.67 6 C 1.48% 1 P:z -5.259 0.67 4 C 1.46% 1 S -4.246 1.00 19 Ru 1.44% 1 S -13.644 2.00 8 C 1.32% 1 P:x -5.259 0.67 8 C 1.26% 1 D:z2 -5.054 1.40 19 Ru 1.16% 1 P:y -9.062 1.33 13 O -1.03% 2 P:y 4.579 0.00 6 C -1.02% 2 P:y 4.579 0.00 7 C 1.00% 1 S -6.532 1.00 26 H -14.611 2.00 16 A 22.46% 1 P:z -9.062 1.33 10 O 17.69% 1 P:z -9.062 1.33 9 O 15.51% 1 S -13.644 2.00 3 C 12.99% 1 S -13.644 2.00 2 C 12.54% 1 S -23.873 2.00 10 O 11.30% 1 S -23.873 2.00 9 O -2.18% 1 P:z -0.064 0.00 18 Ru 2.10% 1 P:x -9.062 1.33 9 O 1.11% 1 P:y -9.062 1.33 9 O 1.02% 2 P:z 4.579 0.00 3 C -14.417 2.00 17 A 22.79% 1 S -13.644 2.00 5 C 14.14% 1 P:x -9.062 1.33 12 O 12.86% 1 S -13.644 2.00 4 C 11.36% 1 S -23.873 2.00 12 O 11.02% 1 P:z -9.062 1.33 11 O 7.50% 1 S -23.873 2.00 11 O 3.98% 1 P:y -9.062 1.33 12 O 3.24% 1 D:z2 -5.054 1.40 19 Ru 2.27% 1 D:xy -5.054 1.40 19 Ru 1.82% 1 P:x -5.259 0.67 5 C 1.53% 1 S -6.532 1.00 23 H 1.24% 1 S -13.644 2.00 6 C 1.09% 1 D:x2-y2 -5.054 1.40 19 Ru -12.941 2.00 18 A 17.76% 1 P:z -9.062 1.33 10 O 15.23% 1 P:z -9.062 1.33 9 O 10.90% 1 D:z2 -5.054 1.40 18 Ru 9.56% 1 P:z -5.259 0.67 3 C 7.71% 1 P:z -5.259 0.67 2 C 4.77% 1 S -13.644 2.00 2 C 4.51% 1 S -4.246 1.00 18 Ru 4.51% 1 S -23.873 2.00 10 O 4.35% 1 S -23.873 2.00 9 O 4.27% 1 S -13.644 2.00 3 C 2.56% 2 P:z 4.579 0.00 2 C 2.47% 2 P:z 4.579 0.00 3 C 1.79% 1 D:xz -5.054 1.40 18 Ru 1.50% 1 P:x -9.062 1.33 9 O 1.42% 1 D:yz -5.054 1.40 18 Ru 1.20% 1 P:x -5.259 0.67 2 C -12.549 2.00 19 A 17.73% 1 P:x -5.259 0.67 7 C 16.60% 1 S -6.532 1.00 21 H 9.32% 1 P:y -5.259 0.67 6 C 6.79% 1 P:x -5.259 0.67 6 C 5.27% 1 S -6.532 1.00 23 H 4.28% 1 P:y -5.259 0.67 8 C 4.18% 1 P:y -9.062 1.33 10 O 4.17% 1 P:z -5.259 0.67 8 C 2.92% 1 S -6.532 1.00 27 H 2.91% 1 S -6.532 1.00 26 H 2.33% 1 P:z -5.259 0.67 7 C 2.22% 1 P:y -5.259 0.67 3 C 1.57% 1 P:z -9.062 1.33 12 O 1.29% 1 P:z -5.259 0.67 5 C 1.16% 1 P:x -9.062 1.33 10 O 1.03% 1 P:y -9.062 1.33 9 O -12.391 2.00 20 A 22.02% 1 P:x -9.062 1.33 9 O 11.99% 1 P:x -5.259 0.67 2 C 10.45% 1 P:x -9.062 1.33 10 O 9.92% 1 P:z -9.062 1.33 13 O 6.91% 1 P:y -9.062 1.33 9 O 6.03% 1 P:z -5.259 0.67 1 C 5.11% 1 P:x -5.259 0.67 3 C 4.77% 1 D:xz -5.054 1.40 18 Ru 3.18% 1 P:y -5.259 0.67 2 C 2.52% 1 P:x -5.259 0.67 1 C 1.50% 1 P:y -9.062 1.33 10 O 1.34% 1 P:z -9.062 1.33 9 O 1.32% 1 P:x -5.259 0.67 7 C 1.29% 1 P:y -9.062 1.33 13 O 1.08% 1 D:yz -5.054 1.40 18 Ru 1.04% 1 S -6.532 1.00 21 H -12.348 2.00 21 A 22.71% 1 P:x -9.062 1.33 13 O 11.78% 1 P:x -5.259 0.67 1 C 11.73% 1 S -13.644 2.00 1 C 10.03% 1 P:x -9.062 1.33 10 O 5.61% 1 P:x -5.259 0.67 3 C 5.22% 1 S -23.873 2.00 13 O 4.01% 1 D:x2-y2 -5.054 1.40 18 Ru 3.78% 1 D:z2 -5.054 1.40 18 Ru 3.67% 1 D:xy -5.054 1.40 18 Ru 3.58% 1 P:y -5.259 0.67 1 C 3.39% 2 P:x 4.579 0.00 1 C 3.01% 1 P:y -9.062 1.33 13 O 2.04% 1 S -4.246 1.00 18 Ru 1.79% 1 P:z -5.259 0.67 1 C 1.60% 2 S 11.729 0.00 1 C -12.250 2.00 22 A 30.99% 1 P:y -9.062 1.33 9 O 12.86% 1 P:y -5.259 0.67 2 C 10.51% 1 P:y -9.062 1.33 10 O 6.09% 1 P:x -9.062 1.33 9 O 4.52% 1 P:y -5.259 0.67 3 C 4.45% 1 P:z -9.062 1.33 9 O 3.94% 1 P:x -9.062 1.33 10 O 2.70% 1 P:z -5.259 0.67 2 C 2.49% 1 P:x -5.259 0.67 2 C 1.88% 1 D:yz -5.054 1.40 18 Ru 1.75% 1 P:x -5.259 0.67 3 C 1.29% 1 P:y -9.062 1.33 11 O 1.18% 1 P:z -5.259 0.67 4 C 1.18% 1 P:z -9.062 1.33 11 O -12.193 2.00 23 A 16.66% 1 P:z -9.062 1.33 11 O 11.81% 1 P:z -5.259 0.67 4 C 9.04% 1 S -13.644 2.00 4 C 7.75% 1 P:x -9.062 1.33 12 O 6.66% 1 P:x -9.062 1.33 11 O 5.60% 1 S -4.246 1.00 19 Ru 5.02% 1 P:y -5.259 0.67 4 C 3.80% 1 S -23.873 2.00 11 O 3.36% 1 P:z -5.259 0.67 5 C 2.50% 1 P:y -5.259 0.67 5 C 2.41% 1 P:y -9.062 1.33 9 O 2.31% 1 P:z -9.062 1.33 12 O 2.28% 1 D:xz -5.054 1.40 19 Ru 2.18% 2 P:z 4.579 0.00 4 C 2.09% 1 S -13.644 2.00 5 C 2.06% 1 D:z2 -5.054 1.40 19 Ru 2.01% 1 P:x -5.259 0.67 5 C 1.56% 1 S -23.873 2.00 12 O 1.22% 2 S 11.729 0.00 4 C -12.150 2.00 24 A 41.55% 1 P:y -9.062 1.33 10 O 17.30% 1 P:y -5.259 0.67 3 C 9.30% 1 P:y -9.062 1.33 9 O 3.85% 1 P:y -5.259 0.67 2 C 2.42% 1 P:y -9.062 1.33 11 O 1.63% 1 P:x -9.062 1.33 9 O 1.50% 1 P:z -9.062 1.33 11 O 1.49% 1 P:z -5.259 0.67 4 C 1.36% 1 S -13.644 2.00 4 C 1.27% 1 D:z2 -5.054 1.40 19 Ru 1.27% 1 P:x -5.259 0.67 4 C 1.24% 1 P:x -9.062 1.33 13 O -12.100 2.00 25 A 23.08% 1 P:x -9.062 1.33 10 O 17.87% 1 P:x -9.062 1.33 9 O 9.08% 1 P:x -5.259 0.67 3 C 6.46% 1 P:x -5.259 0.67 2 C 3.55% 1 P:z -9.062 1.33 9 O 3.33% 1 P:y -9.062 1.33 9 O 3.24% 1 P:y -9.062 1.33 10 O 3.17% 1 P:x -9.062 1.33 12 O 2.11% 1 P:x -5.259 0.67 5 C 2.11% 1 D:z2 -5.054 1.40 19 Ru 2.02% 1 S -13.644 2.00 5 C 1.67% 1 P:z -5.259 0.67 2 C 1.31% 1 P:y -5.259 0.67 3 C 1.30% 1 P:y -5.259 0.67 2 C 1.28% 1 P:x -5.259 0.67 1 C 1.22% 1 P:z -9.062 1.33 11 O 1.09% 1 S -13.644 2.00 1 C -12.097 2.00 26 A 11.38% 1 P:x -9.062 1.33 12 O 9.02% 1 P:x -9.062 1.33 10 O 8.36% 1 P:x -5.259 0.67 5 C 7.61% 1 S -13.644 2.00 5 C 6.45% 1 D:z2 -5.054 1.40 19 Ru 5.35% 1 P:x -9.062 1.33 9 O 4.52% 1 D:xy -5.054 1.40 19 Ru 4.44% 1 P:y -9.062 1.33 12 O 4.06% 1 P:y -9.062 1.33 9 O 3.52% 1 P:x -5.259 0.67 3 C 3.10% 1 S -23.873 2.00 12 O 3.09% 1 P:z -9.062 1.33 11 O 2.66% 2 P:x 4.579 0.00 5 C 2.10% 1 P:x -5.259 0.67 2 C 1.99% 1 D:x2-y2 -5.054 1.40 19 Ru 1.89% 1 S -13.644 2.00 4 C 1.56% 1 P:x -5.259 0.67 4 C 1.56% 1 P:y -5.259 0.67 5 C 1.45% 1 P:y -5.259 0.67 2 C 1.26% 1 P:z -5.259 0.67 4 C 1.22% 1 P:x -5.259 0.67 1 C 1.18% 1 P:x -9.062 1.33 13 O 1.11% 1 S -13.644 2.00 1 C -11.906 2.00 27 A 17.60% 1 P:x -9.062 1.33 11 O 15.52% 1 P:y -9.062 1.33 13 O 10.49% 1 P:x -5.259 0.67 4 C 9.09% 1 P:z -9.062 1.33 12 O 7.11% 1 P:y -5.259 0.67 1 C 5.09% 1 P:y -9.062 1.33 11 O 4.86% 1 P:z -5.259 0.67 5 C 2.67% 1 P:x -9.062 1.33 13 O 1.94% 1 P:x -5.259 0.67 5 C 1.70% 1 D:xz -5.054 1.40 19 Ru 1.67% 1 P:x -5.259 0.67 1 C 1.64% 1 P:y -9.062 1.33 12 O 1.57% 1 P:y -5.259 0.67 4 C 1.39% 1 P:y -5.259 0.67 6 C 1.11% 1 P:x -7.718 1.67 16 Br -11.847 2.00 28 A 40.74% 1 P:z -9.062 1.33 13 O 18.70% 1 P:z -5.259 0.67 1 C 6.05% 1 P:x -9.062 1.33 10 O 5.88% 1 P:x -9.062 1.33 9 O 3.28% 1 P:y -9.062 1.33 11 O 2.00% 1 P:y -5.259 0.67 4 C 1.89% 1 P:x -5.259 0.67 3 C 1.80% 1 P:y -9.062 1.33 10 O 1.73% 1 P:x -9.062 1.33 11 O 1.53% 1 P:z -5.259 0.67 2 C 1.46% 1 P:z -9.062 1.33 11 O 1.35% 1 S -13.644 2.00 3 C 1.30% 1 S -13.644 2.00 2 C 1.16% 1 P:x -9.062 1.33 13 O 1.16% 1 P:x -5.259 0.67 4 C -11.835 2.00 29 A 36.18% 1 P:y -9.062 1.33 13 O 15.88% 1 P:y -5.259 0.67 1 C 7.00% 1 P:x -9.062 1.33 11 O 5.89% 1 P:x -9.062 1.33 13 O 3.98% 1 P:x -5.259 0.67 4 C 3.75% 1 P:z -9.062 1.33 12 O 2.93% 1 P:x -5.259 0.67 1 C 2.59% 1 P:z -9.062 1.33 13 O 1.72% 1 P:z -5.259 0.67 5 C 1.57% 1 P:x -5.259 0.67 5 C 1.44% 1 P:y -9.062 1.33 9 O 1.23% 1 P:y -9.062 1.33 10 O 1.21% 1 P:z -5.259 0.67 1 C 1.19% 1 P:y -9.062 1.33 12 O 1.01% 1 D:xy -5.054 1.40 18 Ru -11.754 2.00 30 A 36.02% 1 P:y -9.062 1.33 11 O 15.69% 1 P:y -5.259 0.67 4 C 7.00% 1 P:x -9.062 1.33 11 O 4.93% 1 P:z -9.062 1.33 11 O 4.01% 1 P:y -9.062 1.33 12 O 3.59% 1 P:z -9.062 1.33 13 O 3.20% 1 P:z -5.259 0.67 4 C 3.07% 1 P:x -5.259 0.67 4 C 2.66% 1 P:y -5.259 0.67 5 C 2.23% 1 P:z -9.062 1.33 12 O 1.80% 1 P:y -9.062 1.33 9 O 1.73% 1 D:yz -5.054 1.40 19 Ru 1.57% 1 P:x -9.062 1.33 9 O 1.42% 1 P:z -5.259 0.67 1 C 1.25% 1 P:x -9.062 1.33 12 O 1.12% 1 P:z -5.259 0.67 5 C -11.605 2.00 31 A 30.61% 1 P:y -9.062 1.33 12 O 14.15% 1 P:y -5.259 0.67 5 C 12.25% 1 P:z -9.062 1.33 12 O 9.08% 1 P:y -9.062 1.33 11 O 7.06% 1 P:x -9.062 1.33 12 O 5.67% 1 P:z -5.259 0.67 5 C 3.64% 1 P:x -5.259 0.67 5 C 2.76% 1 P:y -5.259 0.67 4 C 2.00% 1 D:x2-y2 -5.054 1.40 19 Ru 1.24% 1 P:x -5.259 0.67 8 C 1.07% 1 S -6.532 1.00 20 H -11.488 2.00 32 A 25.13% 1 P:z -9.062 1.33 12 O 19.84% 1 P:x -9.062 1.33 11 O 9.96% 1 P:y -9.062 1.33 12 O 9.76% 1 P:z -5.259 0.67 5 C 6.02% 1 P:x -9.062 1.33 12 O 5.79% 1 P:x -5.259 0.67 4 C 5.28% 1 P:y -5.259 0.67 5 C 2.57% 1 P:y -9.062 1.33 11 O 1.18% 1 P:x -5.259 0.67 8 C -11.269 2.00 33 A 18.17% 1 P:y -5.259 0.67 7 C 15.30% 1 S -6.532 1.00 20 H 9.07% 1 P:x -5.259 0.67 8 C 8.51% 1 S -6.532 1.00 25 H 6.48% 1 P:y -5.259 0.67 6 C 6.36% 1 P:z -5.259 0.67 6 C 5.22% 1 P:x -5.259 0.67 6 C 5.18% 1 P:y -5.259 0.67 8 C 2.33% 2 P:y 4.579 0.00 7 C 2.24% 1 P:y -9.062 1.33 12 O 1.81% 1 P:z -9.062 1.33 12 O 1.56% 1 S -6.532 1.00 23 H 1.13% 1 P:x -9.062 1.33 11 O 1.09% 1 P:z -5.259 0.67 7 C 1.08% 1 P:x -5.259 0.67 7 C 1.00% 2 P:y 4.579 0.00 6 C -11.070 2.00 34 A 16.67% 1 S -13.644 2.00 3 C 15.73% 1 S -13.644 2.00 2 C 9.82% 1 P:z -5.259 0.67 3 C 8.31% 1 P:z -5.259 0.67 2 C 7.76% 1 P:z -7.718 1.67 17 Br 7.04% 1 S -6.532 1.00 24 H 5.38% 1 P:z -9.062 1.33 10 O -5.37% 1 P:z -0.064 0.00 18 Ru 5.11% 1 P:z -9.062 1.33 9 O 4.29% 1 P:z -9.062 1.33 13 O 2.40% 1 P:x -7.718 1.67 17 Br 2.24% 1 P:z -7.718 1.67 16 Br 1.56% 1 S -19.913 2.00 17 Br 1.24% 1 P:x -5.259 0.67 2 C 1.07% 2 P:z 4.579 0.00 1 C -10.878 2.00 35 A 28.22% 1 P:z -7.718 1.67 17 Br 21.93% 1 S -6.532 1.00 24 H 7.07% 1 P:x -7.718 1.67 17 Br 6.48% 1 S -13.644 2.00 3 C 5.84% 1 S -13.644 2.00 2 C 5.07% 1 S -19.913 2.00 17 Br 3.83% 1 P:z -5.259 0.67 3 C 3.29% 2 S 2.395 0.00 24 H 2.88% 1 P:z -5.259 0.67 2 C 2.16% 1 P:z -7.718 1.67 16 Br 2.04% 1 P:x -7.718 1.67 16 Br 2.00% 1 P:z -9.062 1.33 9 O -1.78% 1 P:z -0.064 0.00 18 Ru 1.50% 1 P:z -9.062 1.33 10 O 1.24% 1 P:y -7.718 1.67 17 Br -10.789 2.00 36 A 19.54% 1 S -6.532 1.00 26 H 18.16% 1 P:z -5.259 0.67 8 C 15.28% 1 S -6.532 1.00 27 H 8.38% 1 P:y -5.259 0.67 8 C 8.13% 1 P:x -5.259 0.67 8 C 7.60% 1 P:z -5.259 0.67 6 C 4.89% 1 P:z -9.062 1.33 12 O 2.54% 1 P:x -5.259 0.67 6 C 2.02% 1 P:z -5.259 0.67 7 C 1.92% 1 P:y -5.259 0.67 6 C 1.77% 1 S -13.644 2.00 4 C -9.879 2.00 37 A 18.16% 1 P:y -5.259 0.67 8 C 12.69% 1 S -6.532 1.00 25 H 12.38% 1 S -6.532 1.00 27 H 10.56% 1 P:z -5.259 0.67 8 C 7.57% 1 S -6.532 1.00 21 H 6.91% 1 P:x -5.259 0.67 7 C 6.38% 1 S -6.532 1.00 26 H 2.51% 1 S -6.532 1.00 22 H 1.82% 1 P:z -5.259 0.67 6 C 1.81% 1 P:x -5.259 0.67 6 C 1.45% 2 P:y 4.579 0.00 6 C 1.36% 1 P:z -5.259 0.67 7 C 1.28% 1 D:yz -5.054 1.40 19 Ru 1.20% 2 P:z 4.579 0.00 6 C -9.525 2.00 38 A 12.34% 1 P:y -7.718 1.67 16 Br 11.15% 1 S -6.532 1.00 23 H 8.06% 1 S -6.532 1.00 25 H 7.15% 1 P:x -5.259 0.67 8 C 6.45% 1 P:x -5.259 0.67 6 C 6.17% 1 S -6.532 1.00 20 H 4.34% 1 S -6.532 1.00 21 H 4.03% 1 D:x2-y2 -5.054 1.40 18 Ru 2.99% 1 P:x -5.259 0.67 7 C 2.98% 1 P:y -5.259 0.67 6 C 2.73% 1 P:y -5.259 0.67 8 C 2.64% 1 D:x2-y2 -5.054 1.40 19 Ru 2.53% 1 P:x -7.718 1.67 16 Br 2.48% 1 P:z -7.718 1.67 16 Br 2.05% 1 P:y -5.259 0.67 7 C 1.91% 1 S -4.246 1.00 18 Ru 1.84% 1 P:x -7.718 1.67 14 Br 1.83% 1 P:y -7.718 1.67 15 Br 1.65% 1 D:z2 -5.054 1.40 18 Ru 1.59% 2 P:x 4.579 0.00 6 C 1.26% 1 D:yz -5.054 1.40 18 Ru 1.09% 2 P:x 4.579 0.00 8 C 1.02% 1 D:yz -5.054 1.40 19 Ru -9.445 2.00 39 A 30.79% 1 S -6.532 1.00 22 H 9.75% 1 P:y -7.718 1.67 14 Br 9.09% 1 D:yz -5.054 1.40 19 Ru 7.95% 1 D:xy -5.054 1.40 19 Ru 7.60% 1 S -4.246 1.00 19 Ru 6.38% 1 D:x2-y2 -5.054 1.40 19 Ru 6.14% 1 P:y -7.718 1.67 16 Br 2.34% 1 D:z2 -5.054 1.40 19 Ru 2.31% 1 D:xy -5.054 1.40 18 Ru 2.30% 1 P:z -5.259 0.67 8 C 1.99% 1 D:xz -5.054 1.40 19 Ru 1.83% 1 P:x -5.259 0.67 7 C 1.73% 1 S -6.532 1.00 26 H 1.63% 1 P:y -7.718 1.67 15 Br 1.23% 1 P:y -5.259 0.67 7 C 1.15% 1 P:z -7.718 1.67 14 Br 1.13% 2 S 0.970 0.00 19 Ru 1.06% 1 S -6.532 1.00 21 H -9.251 2.00 40 A 22.11% 1 P:y -7.718 1.67 16 Br 7.13% 1 D:x2-y2 -5.054 1.40 18 Ru 6.72% 1 S -6.532 1.00 23 H 5.84% 1 P:y -7.718 1.67 15 Br 5.05% 1 S -6.532 1.00 20 H 4.14% 1 P:x -5.259 0.67 8 C 4.08% 1 D:yz -5.054 1.40 18 Ru 3.68% 1 S -6.532 1.00 25 H 3.65% 1 P:x -5.259 0.67 6 C 3.48% 1 S -4.246 1.00 18 Ru 2.65% 1 S -6.532 1.00 21 H 2.54% 1 D:xy -5.054 1.40 18 Ru 2.29% 1 P:z -7.718 1.67 16 Br 2.24% 1 P:x -7.718 1.67 16 Br 2.16% 1 D:x2-y2 -5.054 1.40 19 Ru 2.14% 1 D:z2 -5.054 1.40 18 Ru 1.97% 1 P:y -5.259 0.67 7 C 1.93% 1 P:x -5.259 0.67 7 C 1.76% 1 P:y -5.259 0.67 6 C 1.52% 1 P:x -7.718 1.67 15 Br 1.41% 1 S -6.532 1.00 22 H 1.11% 1 P:y -7.718 1.67 14 Br 1.01% 2 P:x 4.579 0.00 6 C -8.795 2.00 41 A 41.00% 1 P:x -7.718 1.67 16 Br 12.31% 1 P:x -7.718 1.67 14 Br 9.80% 1 D:xy -5.054 1.40 18 Ru 5.98% 1 P:y -7.718 1.67 16 Br 4.85% 1 D:xy -5.054 1.40 19 Ru 3.85% 1 S -13.644 2.00 5 C 2.23% 1 S -6.532 1.00 22 H 1.92% 1 P:y -9.062 1.33 13 O 1.32% 1 P:x -5.259 0.67 5 C 1.21% 1 D:x2-y2 -5.054 1.40 18 Ru 1.09% 1 D:yz -5.054 1.40 19 Ru -8.426 2.00 42 A 24.81% 1 P:z -7.718 1.67 16 Br 23.08% 1 D:yz -5.054 1.40 18 Ru 7.16% 1 D:xz -5.054 1.40 19 Ru 3.89% 1 D:z2 -5.054 1.40 18 Ru 2.90% 1 P:y -9.062 1.33 9 O 2.81% 1 P:z -5.259 0.67 7 C 2.69% 1 P:y -9.062 1.33 10 O 2.60% 1 P:z -7.718 1.67 17 Br 2.51% 1 P:z -7.718 1.67 15 Br 2.12% 1 P:y -7.718 1.67 16 Br 1.80% 1 P:x -7.718 1.67 14 Br 1.55% 1 D:xy -5.054 1.40 18 Ru 1.30% 1 P:z -7.718 1.67 14 Br 1.24% 1 P:x -7.718 1.67 17 Br 1.18% 1 P:z -5.259 0.67 6 C 1.18% 1 P:x -9.062 1.33 11 O 1.14% 1 P:x -5.259 0.67 6 C 1.14% 1 P:x -7.718 1.67 16 Br -8.266 2.00 43 A 45.63% 1 D:xz -5.054 1.40 18 Ru 7.23% 1 P:z -7.718 1.67 14 Br 6.58% 1 P:z -9.062 1.33 13 O 5.37% 1 P:x -9.062 1.33 10 O 5.36% 1 P:z -7.718 1.67 16 Br 4.84% 1 P:x -7.718 1.67 14 Br 4.08% 1 D:z2 -5.054 1.40 18 Ru 3.24% 1 P:x -9.062 1.33 9 O 1.68% 1 D:yz -5.054 1.40 18 Ru 1.31% 1 P:x -5.259 0.67 3 C 1.18% 1 D:xz -5.054 1.40 19 Ru 1.09% 1 P:z -5.259 0.67 1 C -8.214 2.00 44 A 21.47% 1 P:y -7.718 1.67 14 Br 17.48% 1 D:x2-y2 -5.054 1.40 18 Ru 14.76% 1 P:x -7.718 1.67 14 Br 4.22% 1 P:z -5.259 0.67 7 C 3.87% 1 S -6.532 1.00 22 H 3.78% 1 P:x -7.718 1.67 15 Br 3.73% 1 D:yz -5.054 1.40 18 Ru 2.80% 1 P:y -7.718 1.67 15 Br 2.15% 1 S -13.644 2.00 1 C 2.14% 1 D:xy -5.054 1.40 18 Ru 1.97% 1 D:x2-y2 -5.054 1.40 19 Ru 1.54% 1 P:x -9.062 1.33 9 O 1.48% 1 P:z -7.718 1.67 14 Br 1.44% 1 P:x -9.062 1.33 13 O 1.35% 1 P:x -5.259 0.67 1 C 1.11% 1 P:y -9.062 1.33 13 O 1.02% 1 P:z -5.259 0.67 6 C -8.037 2.00 45 A 29.81% 1 P:y -7.718 1.67 15 Br 14.92% 1 P:y -7.718 1.67 16 Br 8.13% 1 P:x -7.718 1.67 14 Br 4.99% 1 P:x -7.718 1.67 15 Br 3.84% 1 P:y -0.064 0.00 18 Ru 3.78% 1 D:x2-y2 -5.054 1.40 19 Ru 2.99% 1 D:xy -5.054 1.40 18 Ru 2.86% 1 P:z -7.718 1.67 15 Br 2.69% 1 P:y -7.718 1.67 14 Br 2.64% 1 P:x -7.718 1.67 16 Br 2.55% 1 S -6.532 1.00 22 H 2.22% 1 D:x2-y2 -5.054 1.40 18 Ru 2.19% 1 D:xz -5.054 1.40 19 Ru 1.50% 1 P:z -7.718 1.67 14 Br 1.35% 1 D:yz -5.054 1.40 18 Ru 1.19% 1 P:z -5.259 0.67 7 C 1.06% 1 P:z -7.718 1.67 16 Br 1.05% 1 D:xy -5.054 1.40 19 Ru -7.948 2.00 46 A 22.37% 1 P:z -5.259 0.67 7 C 12.30% 1 D:yz -5.054 1.40 19 Ru 7.29% 1 P:z -5.259 0.67 6 C 4.68% 1 P:y -5.259 0.67 6 C 3.40% 1 S -13.644 2.00 4 C 3.35% 1 S -6.532 1.00 27 H 3.04% 1 D:z2 -5.054 1.40 18 Ru 2.91% 1 P:x -5.259 0.67 6 C 2.63% 1 D:yz -5.054 1.40 18 Ru 2.39% 1 S -6.532 1.00 26 H 2.30% 1 P:x -7.718 1.67 14 Br 2.21% 1 P:x -5.259 0.67 7 C 1.97% 1 D:xy -5.054 1.40 18 Ru 1.91% 1 S -6.532 1.00 22 H 1.87% 1 P:y -7.718 1.67 15 Br 1.79% 1 P:y -7.718 1.67 14 Br 1.71% 1 P:y -5.259 0.67 7 C 1.67% 1 P:y -9.062 1.33 11 O 1.39% 1 P:z -7.718 1.67 15 Br 1.30% 1 D:xz -5.054 1.40 19 Ru 1.12% 1 P:z -5.259 0.67 8 C -7.689 2.00 47 A 26.48% 1 D:xz -5.054 1.40 19 Ru 15.72% 1 D:yz -5.054 1.40 18 Ru 10.62% 1 D:yz -5.054 1.40 19 Ru 5.03% 1 P:z -9.062 1.33 12 O 4.52% 1 D:x2-y2 -5.054 1.40 19 Ru 3.74% 1 P:x -9.062 1.33 11 O 3.67% 1 D:xy -5.054 1.40 18 Ru 3.60% 1 D:z2 -5.054 1.40 18 Ru 3.52% 1 P:z -7.718 1.67 15 Br 1.99% 1 P:z -7.718 1.67 16 Br 1.88% 1 P:y -9.062 1.33 10 O 1.58% 1 P:y -7.718 1.67 16 Br 1.44% 1 P:y -9.062 1.33 11 O 1.25% 1 P:y -9.062 1.33 9 O 1.24% 1 P:y -7.718 1.67 15 Br 1.17% 1 P:z -5.259 0.67 5 C 1.14% 1 P:x -7.718 1.67 15 Br 1.01% 1 P:x -5.259 0.67 4 C -7.526 2.00 48 A 25.42% 1 P:x -7.718 1.67 16 Br 13.86% 1 P:x -7.718 1.67 14 Br 9.45% 1 D:xy -5.054 1.40 18 Ru 9.15% 1 P:x -7.718 1.67 15 Br 8.38% 1 D:x2-y2 -5.054 1.40 18 Ru 4.62% 1 P:z -7.718 1.67 16 Br 3.41% 1 P:z -7.718 1.67 14 Br 3.06% 1 P:y -9.062 1.33 13 O 2.90% 1 P:y -7.718 1.67 15 Br 2.24% 1 D:x2-y2 -5.054 1.40 19 Ru 1.96% 1 S -6.532 1.00 22 H 1.85% 1 D:yz -5.054 1.40 19 Ru 1.74% 1 P:z -7.718 1.67 15 Br 1.39% 1 P:y -5.259 0.67 1 C 1.32% 1 P:y -7.718 1.67 16 Br 1.25% 1 P:y -0.064 0.00 18 Ru -7.354 2.00 49 A 21.71% 1 D:z2 -5.054 1.40 19 Ru 19.53% 1 P:z -7.718 1.67 14 Br 9.88% 1 D:yz -5.054 1.40 19 Ru 7.99% 1 D:xy -5.054 1.40 19 Ru 7.56% 1 D:xz -5.054 1.40 18 Ru 3.43% 1 P:y -9.062 1.33 11 O 2.76% 1 D:xz -5.054 1.40 19 Ru 2.06% 1 P:z -5.259 0.67 6 C 2.04% 1 P:x -7.718 1.67 17 Br 1.50% 1 D:xy -5.054 1.40 18 Ru 1.22% 1 P:x -9.062 1.33 11 O 1.18% 1 P:y -5.259 0.67 4 C 1.17% 1 P:z -9.062 1.33 13 O 1.14% 1 S -6.532 1.00 26 H 1.11% 1 D:yz -5.054 1.40 18 Ru -7.165 2.00 50 A 52.66% 1 P:y -7.718 1.67 17 Br 31.10% 1 P:x -7.718 1.67 17 Br 4.03% 1 P:z -7.718 1.67 17 Br 3.54% 1 P:z -7.718 1.67 16 Br -7.148 2.00 51 A 39.46% 1 P:y -7.718 1.67 17 Br 29.40% 1 P:x -7.718 1.67 17 Br 22.51% 1 P:z -7.718 1.67 17 Br -6.999 2.00 52 A 26.68% 1 P:z -7.718 1.67 16 Br 15.76% 1 D:xz -5.054 1.40 19 Ru 9.64% 1 P:x -7.718 1.67 17 Br 6.19% 1 P:y -7.718 1.67 14 Br 5.18% 1 P:z -7.718 1.67 15 Br 4.03% 1 D:yz -5.054 1.40 18 Ru 3.53% 1 P:y -7.718 1.67 16 Br 2.44% 1 P:z -9.062 1.33 12 O 2.42% 1 P:x -7.718 1.67 14 Br 2.30% 1 P:y -7.718 1.67 15 Br 2.05% 1 D:xz -5.054 1.40 18 Ru 1.86% 1 D:x2-y2 -5.054 1.40 18 Ru 1.61% 1 P:x -7.718 1.67 16 Br 1.45% 1 S -6.532 1.00 22 H 1.34% 1 P:z -5.259 0.67 7 C 1.11% 1 P:z -5.259 0.67 5 C 1.05% 1 D:z2 -5.054 1.40 18 Ru -6.957 2.00 53 A 17.95% 1 P:y -7.718 1.67 14 Br 16.37% 1 D:x2-y2 -5.054 1.40 19 Ru 12.40% 1 P:x -7.718 1.67 14 Br 8.59% 1 P:z -7.718 1.67 16 Br 6.50% 1 D:xy -5.054 1.40 19 Ru 5.03% 1 S -6.532 1.00 22 H 4.22% 1 P:x -7.718 1.67 17 Br 3.63% 1 P:y -9.062 1.33 12 O 3.09% 1 D:xy -5.054 1.40 18 Ru 2.46% 1 D:x2-y2 -5.054 1.40 18 Ru 1.86% 1 P:y -5.259 0.67 5 C 1.37% 1 P:z -5.259 0.67 6 C 1.30% 1 D:yz -5.054 1.40 19 Ru 1.19% 1 P:x -7.718 1.67 15 Br 1.05% 1 P:x -9.062 1.33 12 O 1.03% 1 D:z2 -5.054 1.40 18 Ru -6.748 2.00 54 A 18.20% 1 D:xy -5.054 1.40 19 Ru 18.07% 1 D:x2-y2 -5.054 1.40 19 Ru 16.96% 1 P:y -7.718 1.67 14 Br 7.36% 1 D:xz -5.054 1.40 19 Ru 6.47% 1 D:xy -5.054 1.40 18 Ru 5.92% 1 P:y -7.718 1.67 16 Br 5.40% 1 P:y -7.718 1.67 15 Br 3.34% 1 D:x2-y2 -5.054 1.40 18 Ru 3.25% 1 S -6.532 1.00 22 H 2.92% 1 P:y -9.062 1.33 12 O 1.83% 1 P:z -7.718 1.67 16 Br 1.52% 1 P:y -5.259 0.67 5 C -6.445 2.00 55 A 54.12% 1 P:z -7.718 1.67 14 Br 10.97% 1 D:z2 -5.054 1.40 19 Ru 9.06% 1 D:yz -5.054 1.40 19 Ru 4.33% 1 D:xy -5.054 1.40 19 Ru 3.03% 1 P:x -7.718 1.67 14 Br 2.89% 1 D:xz -5.054 1.40 18 Ru 2.70% 1 P:z -5.259 0.67 6 C -6.022 2.00 56 A 70.55% 1 P:z -7.718 1.67 15 Br 9.61% 1 D:yz -5.054 1.40 18 Ru 6.54% 1 P:x -7.718 1.67 15 Br 2.53% 1 D:z2 -5.054 1.40 18 Ru 2.29% 1 P:y -7.718 1.67 15 Br 1.97% 1 P:z -7.718 1.67 16 Br 1.42% 1 D:xy -5.054 1.40 18 Ru -5.985 2.00 57 A 61.31% 1 P:x -7.718 1.67 15 Br 14.09% 1 P:y -7.718 1.67 15 Br 7.06% 1 D:xy -5.054 1.40 18 Ru 6.27% 1 D:x2-y2 -5.054 1.40 18 Ru 2.81% 1 P:z -7.718 1.67 15 Br 1.72% 1 P:x -7.718 1.67 14 Br 1.28% 1 D:xz -5.054 1.40 18 Ru -4.055 0.00 58 A 18.79% 1 D:x2-y2 -5.054 1.40 18 Ru 11.50% 1 D:xy -5.054 1.40 18 Ru 10.87% 1 P:y -7.718 1.67 15 Br 8.44% 1 P:y -7.718 1.67 16 Br 6.11% 1 D:yz -5.054 1.40 18 Ru 4.25% 1 P:x -7.718 1.67 15 Br 3.97% 1 P:x -7.718 1.67 14 Br 3.02% 1 S -13.644 2.00 1 C 2.50% 1 P:x -5.259 0.67 2 C 2.38% 1 P:x -5.259 0.67 3 C 2.32% 1 S -4.246 1.00 18 Ru 2.18% 1 P:x -0.064 0.00 18 Ru 1.91% 1 D:z2 -5.054 1.40 18 Ru 1.90% 1 P:x -7.718 1.67 16 Br 1.48% 2 D:x2-y2 5.217 0.00 18 Ru 1.34% 1 P:z -7.718 1.67 15 Br 1.20% 1 P:x -9.062 1.33 9 O 1.17% 1 P:x -9.062 1.33 10 O 1.14% 1 P:z -7.718 1.67 16 Br 1.09% 1 P:x -0.064 0.00 19 Ru 1.05% 1 D:x2-y2 -5.054 1.40 19 Ru -3.298 0.00 59 A 12.72% 1 P:y -5.259 0.67 2 C 12.03% 1 P:y -5.259 0.67 3 C 9.59% 1 D:z2 -5.054 1.40 18 Ru 7.41% 1 P:x -5.259 0.67 3 C 7.02% 1 P:x -5.259 0.67 2 C 6.36% 1 P:x -7.718 1.67 14 Br 5.88% 1 P:y -9.062 1.33 9 O 5.29% 1 P:y -9.062 1.33 10 O 3.29% 1 P:x -9.062 1.33 10 O 2.95% 1 P:y -0.064 0.00 18 Ru 2.94% 1 P:x -9.062 1.33 9 O 2.66% 1 P:x -0.064 0.00 18 Ru 2.53% 1 P:y -7.718 1.67 16 Br 2.50% 1 S -13.644 2.00 2 C 2.47% 1 S -13.644 2.00 3 C 1.79% 1 D:xz -5.054 1.40 18 Ru 1.71% 1 S -4.246 1.00 18 Ru 1.67% 2 D:z2 5.217 0.00 18 Ru 1.50% 1 D:yz -5.054 1.40 18 Ru -3.219 0.00 60 A 7.55% 1 P:y -5.259 0.67 3 C 7.50% 1 P:y -5.259 0.67 2 C 7.21% 1 P:y -7.718 1.67 15 Br 7.06% 1 D:x2-y2 -5.054 1.40 19 Ru 6.90% 1 P:x -5.259 0.67 4 C 4.38% 1 D:xy -5.054 1.40 19 Ru 4.32% 1 D:z2 -5.054 1.40 19 Ru 3.51% 1 S -13.644 2.00 5 C 3.17% 1 P:x -9.062 1.33 11 O 3.13% 1 P:y -9.062 1.33 10 O 3.10% 1 P:y -9.062 1.33 9 O 2.74% 1 P:x -0.064 0.00 19 Ru 2.62% 1 P:x -7.718 1.67 16 Br 2.45% 1 D:xy -5.054 1.40 18 Ru 2.30% 1 P:y -0.064 0.00 18 Ru 2.09% 1 S -6.532 1.00 22 H 1.80% 1 P:z -5.259 0.67 7 C 1.77% 1 P:z -5.259 0.67 5 C 1.76% 1 P:y -5.259 0.67 1 C 1.71% 1 P:x -5.259 0.67 3 C 1.54% 1 P:z -5.259 0.67 2 C 1.37% 1 P:z -0.064 0.00 19 Ru 1.30% 1 P:x -5.259 0.67 2 C 1.22% 1 P:y -7.718 1.67 16 Br 1.21% 1 D:z2 -5.054 1.40 18 Ru 1.03% 1 S -13.644 2.00 4 C -2.997 0.00 61 A 11.08% 1 D:z2 -5.054 1.40 19 Ru 9.86% 1 P:z -5.259 0.67 6 C 7.77% 1 P:y -5.259 0.67 4 C 5.89% 1 D:yz -5.054 1.40 19 Ru 5.51% 1 P:y -0.064 0.00 19 Ru 4.61% 1 S -13.644 2.00 4 C 3.13% 1 P:y -9.062 1.33 11 O 3.13% 1 P:y -5.259 0.67 3 C 2.86% 1 P:y -5.259 0.67 5 C 2.44% 1 D:xy -5.054 1.40 19 Ru 2.38% 1 D:xz -5.054 1.40 19 Ru 2.28% 1 P:y -5.259 0.67 6 C 2.21% 1 P:x -5.259 0.67 6 C 2.16% 1 P:x -7.718 1.67 16 Br 2.15% 1 P:y -7.718 1.67 14 Br 2.10% 1 S -13.644 2.00 5 C 1.99% 1 P:z -5.259 0.67 5 C 1.86% 1 P:x -5.259 0.67 5 C 1.72% 1 P:y -5.259 0.67 2 C 1.61% 1 P:z -5.259 0.67 4 C 1.34% 1 P:x -9.062 1.33 12 O 1.33% 1 P:y -9.062 1.33 10 O 1.29% 1 P:z -9.062 1.33 11 O 1.22% 2 D:z2 5.217 0.00 19 Ru 1.17% 1 P:x -5.259 0.67 3 C 1.10% 1 S -6.532 1.00 22 H 1.08% 1 P:x -5.259 0.67 2 C -2.960 0.00 62 A 10.43% 1 P:x -5.259 0.67 3 C 9.82% 1 P:x -5.259 0.67 2 C 6.33% 1 P:y -7.718 1.67 14 Br 5.56% 1 D:x2-y2 -5.054 1.40 19 Ru 4.44% 1 P:x -9.062 1.33 10 O 4.37% 1 P:y -5.259 0.67 3 C 4.11% 1 P:x -9.062 1.33 9 O 3.90% 1 P:x -5.259 0.67 4 C 3.69% 1 P:y -5.259 0.67 2 C 3.48% 1 P:y -5.259 0.67 4 C 3.30% 1 P:z -5.259 0.67 2 C 3.19% 1 P:z -5.259 0.67 6 C 3.19% 1 P:z -5.259 0.67 7 C 2.49% 1 S -6.532 1.00 22 H 2.28% 1 P:y -5.259 0.67 5 C 1.85% 1 D:yz -5.054 1.40 19 Ru 1.82% 1 P:y -9.062 1.33 10 O 1.69% 1 P:x -9.062 1.33 11 O 1.66% 1 D:xy -5.054 1.40 19 Ru 1.57% 1 P:y -9.062 1.33 11 O 1.55% 1 P:y -9.062 1.33 9 O 1.54% 1 P:y -7.718 1.67 15 Br 1.46% 1 P:z -9.062 1.33 9 O 1.46% 1 S -13.644 2.00 5 C 1.29% 1 P:x -0.064 0.00 19 Ru 1.15% 1 P:y -7.718 1.67 16 Br 1.10% 1 P:y -9.062 1.33 12 O -1.09% 2 P:y 3.833 0.00 14 Br 1.04% 1 P:z -5.259 0.67 4 C -2.408 0.00 63 A 14.37% 1 D:z2 -5.054 1.40 18 Ru 11.01% 1 P:x -5.259 0.67 3 C 10.31% 1 S -13.644 2.00 1 C 7.84% 1 P:x -5.259 0.67 2 C 5.51% 2 D:z2 5.217 0.00 18 Ru 4.73% 1 D:x2-y2 -5.054 1.40 18 Ru 4.38% 1 P:x -9.062 1.33 10 O 4.22% 1 S -13.644 2.00 3 C 4.20% 1 S -13.644 2.00 2 C 3.90% 1 D:xz -5.054 1.40 18 Ru 3.84% 1 P:x -9.062 1.33 9 O 3.44% 1 D:xy -5.054 1.40 18 Ru 3.11% 1 P:y -5.259 0.67 2 C 1.73% 1 P:x -7.718 1.67 14 Br 1.70% 1 P:y -5.259 0.67 1 C 1.52% 1 P:y -5.259 0.67 3 C 1.35% 2 D:xz 5.217 0.00 18 Ru 1.16% 2 P:x 4.579 0.00 1 C 1.03% 1 P:y -9.062 1.33 13 O -2.177 0.00 64 A 56.17% 1 P:z -5.259 0.67 1 C 22.62% 1 P:z -9.062 1.33 13 O -3.43% 2 P:z 9.417 0.00 13 O 2.95% 1 P:x -5.259 0.67 3 C 2.91% 1 P:x -5.259 0.67 2 C 2.77% 1 D:xz -5.054 1.40 18 Ru 2.63% 1 P:y -5.259 0.67 1 C 2.60% 1 P:x -5.259 0.67 1 C -1.80% 2 P:z 4.579 0.00 1 C 1.67% 1 P:z -0.064 0.00 18 Ru 1.31% 1 P:x -9.062 1.33 10 O 1.30% 1 P:x -9.062 1.33 9 O 1.17% 1 P:x -9.062 1.33 13 O 1.04% 1 P:y -9.062 1.33 13 O -2.036 0.00 65 A 19.09% 1 P:z -5.259 0.67 5 C 12.61% 1 P:y -5.259 0.67 4 C 10.43% 1 D:xz -5.054 1.40 19 Ru 10.02% 1 P:x -5.259 0.67 4 C 7.28% 1 P:z -9.062 1.33 12 O 5.32% 1 P:y -9.062 1.33 11 O 5.05% 1 P:y -5.259 0.67 3 C 3.57% 1 S -6.532 1.00 22 H 3.51% 1 P:x -9.062 1.33 11 O 2.54% 1 P:y -5.259 0.67 1 C 1.99% 1 P:y -9.062 1.33 10 O 1.91% 1 P:z -0.064 0.00 19 Ru 1.52% 1 D:x2-y2 -5.054 1.40 19 Ru -1.39% 2 P:z 9.417 0.00 12 O 1.37% 1 P:z -5.259 0.67 7 C 1.31% 1 D:yz -5.054 1.40 19 Ru 1.06% 1 D:yz -5.054 1.40 18 Ru 1.05% 1 P:x -0.064 0.00 19 Ru -1.999 0.00 66 A 40.12% 1 P:y -5.259 0.67 1 C 15.53% 1 P:y -9.062 1.33 13 O 7.67% 1 P:x -5.259 0.67 1 C 6.04% 1 D:xy -5.054 1.40 18 Ru 5.96% 1 P:y -5.259 0.67 2 C 5.11% 1 P:z -5.259 0.67 1 C 4.19% 1 P:x -5.259 0.67 4 C 3.03% 1 P:x -9.062 1.33 13 O -2.40% 2 P:y 9.417 0.00 13 O 2.21% 1 P:y -9.062 1.33 9 O 2.01% 1 P:z -9.062 1.33 13 O 1.97% 1 D:x2-y2 -5.054 1.40 18 Ru 1.63% 1 P:x -9.062 1.33 11 O -1.37% 2 P:y 4.579 0.00 1 C 1.06% 1 P:y -0.064 0.00 18 Ru 1.02% 1 P:y -5.259 0.67 3 C -1.906 0.00 67 A 18.80% 1 P:x -5.259 0.67 3 C 17.52% 1 P:x -5.259 0.67 2 C 7.98% 1 P:y -5.259 0.67 2 C 7.15% 1 P:y -5.259 0.67 3 C 6.88% 1 P:x -9.062 1.33 10 O 6.51% 1 P:x -9.062 1.33 9 O 6.44% 1 D:xz -5.054 1.40 18 Ru 6.43% 1 P:z -5.259 0.67 5 C 3.03% 1 D:yz -5.054 1.40 18 Ru 2.96% 1 P:y -9.062 1.33 9 O 2.60% 1 P:y -9.062 1.33 10 O 2.47% 1 P:z -9.062 1.33 12 O 2.10% 2 D:xz 5.217 0.00 18 Ru 1.48% 1 D:x2-y2 -5.054 1.40 18 Ru 1.15% 1 D:xz -5.054 1.40 19 Ru -1.15% 2 P:x 9.417 0.00 10 O -1.09% 2 P:x 9.417 0.00 9 O -1.810 0.00 68 A 12.60% 1 P:x -5.259 0.67 4 C 12.19% 1 P:y -5.259 0.67 5 C 7.43% 1 P:y -5.259 0.67 3 C 5.83% 1 P:x -5.259 0.67 3 C 5.19% 1 P:y -9.062 1.33 12 O 4.94% 1 P:x -9.062 1.33 11 O 4.64% 1 P:x -5.259 0.67 2 C 4.53% 1 P:z -5.259 0.67 5 C 3.91% 1 D:x2-y2 -5.054 1.40 19 Ru 3.66% 1 P:y -5.259 0.67 2 C 2.73% 1 P:x -5.259 0.67 5 C 2.68% 1 P:y -9.062 1.33 10 O 2.28% 1 S -13.644 2.00 5 C 2.10% 1 P:x -9.062 1.33 10 O 2.08% 1 D:xz -5.054 1.40 18 Ru 1.87% 1 P:z -5.259 0.67 6 C 1.85% 1 P:z -9.062 1.33 12 O 1.77% 1 P:z -5.259 0.67 2 C 1.68% 1 P:x -9.062 1.33 9 O 1.59% 1 P:z -5.259 0.67 7 C 1.45% 1 D:z2 -5.054 1.40 18 Ru 1.35% 1 P:y -9.062 1.33 9 O 1.25% 1 D:z2 -5.054 1.40 19 Ru 1.24% 1 D:yz -5.054 1.40 18 Ru 1.20% 1 S -6.532 1.00 22 H 1.14% 1 S -13.644 2.00 4 C 1.11% 1 P:z -5.259 0.67 4 C -1.777 0.00 69 A 15.27% 1 P:y -5.259 0.67 3 C 12.68% 1 P:y -5.259 0.67 2 C 10.53% 1 P:x -5.259 0.67 4 C 9.58% 1 P:y -5.259 0.67 5 C 5.57% 1 P:y -9.062 1.33 10 O 4.74% 1 P:y -9.062 1.33 9 O 4.01% 1 P:x -9.062 1.33 11 O 3.90% 1 P:y -9.062 1.33 12 O 3.64% 1 P:x -5.259 0.67 2 C 3.55% 1 D:yz -5.054 1.40 18 Ru 3.47% 1 P:x -5.259 0.67 3 C 3.02% 1 D:z2 -5.054 1.40 18 Ru 2.64% 1 P:z -5.259 0.67 2 C 2.37% 1 D:x2-y2 -5.054 1.40 19 Ru 2.13% 1 P:x -5.259 0.67 5 C 1.69% 1 D:xz -5.054 1.40 19 Ru 1.40% 1 P:x -9.062 1.33 9 O 1.22% 1 P:x -9.062 1.33 10 O -1.736 0.00 70 A 27.69% 1 P:z -5.259 0.67 5 C 10.78% 1 P:y -5.259 0.67 4 C 10.71% 1 P:z -9.062 1.33 12 O 6.22% 1 P:z -5.259 0.67 7 C 5.96% 1 P:y -5.259 0.67 5 C 4.77% 1 D:z2 -5.054 1.40 19 Ru 4.66% 1 P:y -9.062 1.33 11 O 3.21% 1 S -13.644 2.00 4 C 3.16% 1 D:xy -5.054 1.40 19 Ru 2.53% 1 P:z -5.259 0.67 6 C 2.49% 1 P:x -5.259 0.67 4 C 2.32% 1 D:yz -5.054 1.40 19 Ru 2.19% 1 P:y -5.259 0.67 2 C 1.90% 1 P:y -9.062 1.33 12 O 1.77% 1 S -13.644 2.00 5 C -1.65% 2 P:z 4.579 0.00 5 C 1.63% 1 P:x -5.259 0.67 5 C -1.62% 2 P:z 9.417 0.00 12 O 1.55% 1 S -6.532 1.00 22 H 1.14% 1 P:x -5.259 0.67 7 C -1.322 0.00 71 A 20.29% 1 P:y -5.259 0.67 4 C 11.58% 1 P:z -5.259 0.67 7 C 10.76% 1 P:z -5.259 0.67 6 C 7.92% 1 P:x -5.259 0.67 4 C 7.62% 1 P:y -9.062 1.33 11 O 7.60% 1 D:z2 -5.054 1.40 19 Ru 5.92% 1 D:xy -5.054 1.40 19 Ru 5.82% 1 S -6.532 1.00 22 H 3.13% 1 P:z -5.259 0.67 4 C 2.88% 1 P:x -9.062 1.33 11 O 2.75% 1 P:x -5.259 0.67 6 C 2.64% 1 P:y -5.259 0.67 6 C 2.29% 1 S -6.532 1.00 26 H -2.06% 2 P:z 4.579 0.00 6 C 1.64% 1 P:y -5.259 0.67 5 C 1.45% 1 P:x -5.259 0.67 7 C -1.24% 2 P:y 9.417 0.00 11 O -1.11% 2 P:y 4.579 0.00 4 C 1.10% 1 P:y -5.259 0.67 7 C 1.02% 1 D:yz -5.054 1.40 19 Ru 1.02% 1 P:x -5.259 0.67 5 C -1.260 0.00 72 A 33.59% 1 S -6.532 1.00 22 H 12.81% 1 P:y -5.259 0.67 5 C 10.16% 1 D:yz -5.054 1.40 19 Ru 8.62% 1 P:z -5.259 0.67 7 C 7.53% 1 D:xy -5.054 1.40 19 Ru 4.60% 1 P:y -9.062 1.33 12 O 3.21% 1 P:x -5.259 0.67 5 C 2.27% 1 P:z -5.259 0.67 6 C 1.92% 1 P:x -9.062 1.33 12 O -1.92% 1 S -4.246 1.00 19 Ru 1.84% 1 P:y -5.259 0.67 7 C -1.84% 1 P:y -0.064 0.00 19 Ru 1.82% 1 D:xz -5.054 1.40 19 Ru 1.79% 1 S -13.644 2.00 4 C 1.66% 2 S 2.395 0.00 21 H -1.55% 2 P:z 4.579 0.00 7 C 1.45% 1 P:x -5.259 0.67 7 C 1.26% 1 P:x -5.259 0.67 4 C -0.839 0.00 73 A 59.21% 1 S -6.532 1.00 24 H 19.16% 1 P:z -7.718 1.67 17 Br -8.42% 2 S 6.733 0.00 17 Br 5.39% 1 P:x -7.718 1.67 17 Br 4.58% 2 S 2.395 0.00 24 H 3.01% 2 S 0.970 0.00 19 Ru -2.87% 3 S 40.869 0.00 24 H -2.84% 2 P:z 3.833 0.00 17 Br 2.80% 2 S 0.970 0.00 18 Ru 2.53% 1 S -19.913 2.00 17 Br 2.46% 1 P:z -7.718 1.67 16 Br 2.34% 1 P:x -7.718 1.67 16 Br 1.91% 1 D:xz 8.463 0.00 17 Br 1.83% 1 D:z2 8.463 0.00 17 Br -1.18% 2 P:z 3.833 0.00 16 Br -1.03% 2 P:x 3.833 0.00 16 Br -0.172 0.00 74 A 49.07% 2 S 0.970 0.00 19 Ru 17.25% 2 S 2.395 0.00 25 H 12.64% 2 S 2.395 0.00 26 H 9.66% 1 S -6.532 1.00 25 H 8.98% 2 S 2.395 0.00 20 H -8.63% 2 S 2.395 0.00 22 H 6.47% 1 S -4.246 1.00 19 Ru -6.26% 2 S 2.395 0.00 23 H 5.28% 1 S -6.532 1.00 26 H 4.43% 1 S -6.532 1.00 24 H 4.00% 1 S -6.532 1.00 20 H -2.38% 2 P:x 4.579 0.00 6 C -2.38% 2 S 11.729 0.00 8 C -2.18% 2 P:x 4.579 0.00 8 C -1.84% 2 S 2.395 0.00 24 H 1.66% 1 P:z -7.718 1.67 17 Br -1.54% 1 S -6.532 1.00 23 H -1.41% 2 P:y 4.579 0.00 7 C 1.39% 2 S 0.970 0.00 18 Ru 1.31% 2 S 2.395 0.00 27 H -1.24% 2 S 2.395 0.00 21 H 1.13% 1 S -13.644 2.00 8 C -1.09% 2 P:z 4.579 0.00 6 C 0.072 0.00 75 A 56.17% 2 S 0.970 0.00 18 Ru 12.25% 2 S 0.970 0.00 19 Ru 8.31% 2 S 2.395 0.00 26 H 8.28% 1 S -4.246 1.00 18 Ru 5.98% 1 S -6.532 1.00 20 H -5.20% 2 P:y 4.579 0.00 7 C 4.59% 1 S -6.532 1.00 26 H 3.29% 2 S 2.395 0.00 23 H 3.10% 2 S 2.395 0.00 20 H 3.07% 1 S -6.532 1.00 23 H 3.01% 2 S 2.395 0.00 27 H -2.98% 2 S 2.395 0.00 22 H -2.88% 2 P:z 4.579 0.00 8 C -2.05% 1 S -4.246 1.00 19 Ru -1.72% 2 P:y 4.579 0.00 6 C 1.61% 1 S -6.532 1.00 27 H -1.43% 1 P:y -0.064 0.00 19 Ru 1.33% 1 S -6.532 1.00 24 H 1.28% 1 P:z -7.718 1.67 17 Br 1.11% 2 P:x 4.579 0.00 6 C 1.04% 1 P:z -5.259 0.67 3 C -1.01% 2 P:z 4.579 0.00 4 C -1.00% 2 S 6.733 0.00 15 Br 0.259 0.00 76 A 25.77% 2 S 2.395 0.00 26 H 22.91% 2 S 0.970 0.00 18 Ru 19.91% 2 S 0.970 0.00 19 Ru 15.56% 1 S -6.532 1.00 26 H -6.56% 2 P:z 4.579 0.00 8 C 5.64% 2 S 2.395 0.00 25 H 4.57% 2 S 2.395 0.00 27 H -3.04% 2 P:z 4.579 0.00 6 C 3.00% 1 S -6.532 1.00 25 H -2.86% 2 S 11.729 0.00 8 C 2.72% 1 S -6.532 1.00 27 H 2.29% 1 S -4.246 1.00 18 Ru 2.18% 1 S -4.246 1.00 19 Ru 1.81% 2 P:z 4.579 0.00 2 C 1.58% 1 P:z -5.259 0.67 2 C -1.51% 1 P:z -0.064 0.00 19 Ru 1.47% 2 S 2.395 0.00 23 H 1.27% 1 P:z -5.259 0.67 4 C 1.12% 1 S -13.644 2.00 8 C 0.661 0.00 77 A 38.67% 1 S -6.532 1.00 20 H 27.78% 2 S 2.395 0.00 20 H 23.29% 2 S 0.970 0.00 19 Ru -16.07% 2 P:y 4.579 0.00 7 C 7.95% 1 S -6.532 1.00 23 H -6.94% 2 P:y 4.579 0.00 6 C 4.93% 1 S -6.532 1.00 26 H 4.50% 1 S -6.532 1.00 25 H 3.84% 2 S 2.395 0.00 25 H 3.72% 2 S 0.970 0.00 18 Ru 2.67% 1 P:y -5.259 0.67 7 C -2.50% 2 P:x 4.579 0.00 7 C 2.20% 2 S 2.395 0.00 26 H -2.09% 2 P:x 4.579 0.00 5 C -1.89% 2 P:z 4.579 0.00 6 C 1.81% 2 P:y 4.579 0.00 5 C -1.77% 2 P:z 4.579 0.00 8 C 1.62% 2 S 2.395 0.00 27 H -1.43% 1 P:y -5.259 0.67 6 C 1.08% 1 P:x -5.259 0.67 8 C -1.07% 2 S 2.395 0.00 22 H 0.846 0.00 78 A 31.95% 1 S -6.532 1.00 21 H 31.36% 2 S 2.395 0.00 21 H 15.15% 2 S 2.395 0.00 24 H -12.67% 2 P:x 4.579 0.00 7 C 9.00% 1 S -6.532 1.00 25 H 7.82% 1 S -6.532 1.00 23 H 6.86% 2 S 2.395 0.00 25 H -5.65% 2 P:x 4.579 0.00 8 C -5.40% 2 P:x 4.579 0.00 6 C 4.05% 2 S 2.395 0.00 23 H 2.64% 2 S 2.395 0.00 27 H -2.30% 2 S 11.729 0.00 7 C 2.15% 2 S 2.395 0.00 20 H 2.11% 1 P:z -7.718 1.67 17 Br 1.98% 1 P:x -5.259 0.67 7 C 1.69% 1 D:z2 8.463 0.00 17 Br 1.54% 1 S -13.644 2.00 7 C 1.32% 1 P:z -5.259 0.67 3 C 1.32% 2 P:z 4.579 0.00 3 C -1.28% 1 P:x -5.259 0.67 6 C 1.18% 1 S -6.532 1.00 22 H 1.16% 1 P:y -5.259 0.67 6 C 1.16% 1 D:yz 8.463 0.00 17 Br -1.15% 2 P:y 4.579 0.00 7 C 1.13% 1 D:xz 8.463 0.00 17 Br -1.04% 1 P:x -0.064 0.00 19 Ru 1.230 0.00 79 A 20.00% 1 S -6.532 1.00 27 H 15.84% 2 S 2.395 0.00 27 H 10.56% 1 S -6.532 1.00 21 H 9.46% 1 S -6.532 1.00 26 H -8.93% 2 P:z 4.579 0.00 8 C -5.92% 2 P:y 4.579 0.00 8 C -5.06% 2 P:x 4.579 0.00 7 C 4.54% 1 P:z -5.259 0.67 8 C 4.14% 2 S 2.395 0.00 21 H 3.55% 2 P:x 3.833 0.00 14 Br -3.25% 2 S 6.733 0.00 14 Br 2.98% 2 D:z2 5.217 0.00 18 Ru 2.90% 1 S -4.246 1.00 18 Ru 2.89% 2 S 2.395 0.00 26 H 2.64% 2 P:z 4.579 0.00 3 C 2.55% 2 P:z 3.833 0.00 17 Br 2.46% 1 S -6.532 1.00 20 H 2.15% 1 P:y -5.259 0.67 8 C 2.09% 2 P:z 4.579 0.00 4 C -2.06% 2 S 6.733 0.00 16 Br 1.95% 2 P:x 3.833 0.00 16 Br 1.93% 1 S -4.246 1.00 19 Ru 1.91% 2 P:z 4.579 0.00 2 C 1.88% 1 S -6.532 1.00 23 H 1.88% 2 P:y 4.579 0.00 5 C 1.67% 1 P:y -0.064 0.00 18 Ru 1.62% 1 P:z -5.259 0.67 3 C 1.48% 1 P:x -5.259 0.67 7 C -1.45% 2 S 11.729 0.00 6 C 1.44% 2 P:y 3.833 0.00 16 Br 1.28% 1 P:x -0.064 0.00 19 Ru 1.28% 1 S -13.644 2.00 6 C 1.19% 2 S 2.395 0.00 20 H 1.18% 1 P:z -0.064 0.00 19 Ru -1.14% 2 P:y 4.579 0.00 7 C 1.14% 1 P:y -5.259 0.67 7 C Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000041 0.000105 0.000038 2 C -0.000004 0.000043 -0.000060 3 O 0.000024 -0.000047 -0.000024 4 Br 0.000065 -0.000158 -0.000194 5 Ru 0.000012 -0.000100 -0.000018 6 Ru -0.000262 0.000902 -0.000723 7 Br 0.000008 -0.000016 -0.000036 8 O -0.000006 0.000011 -0.000009 9 C -0.000021 0.000019 -0.000021 10 Br -0.000287 -0.000106 0.000071 11 Br -0.000019 0.000033 0.000020 12 O 0.000068 -0.000108 0.000081 13 O 0.000067 0.000019 0.000032 14 C 0.000043 0.000082 0.000128 15 C -0.000043 -0.000099 0.000007 16 O 0.000023 -0.000045 -0.000020 17 C 0.000664 0.000083 -0.000529 18 C 0.000121 -0.000667 0.000845 19 H 0.000031 0.000028 0.000043 20 H 0.000048 0.000026 -0.000087 21 H 0.000112 -0.000015 -0.000032 22 C -0.000081 -0.000058 0.000051 23 H -0.000099 0.000004 0.000077 24 H 0.000048 -0.000026 0.000082 25 H -0.000328 -0.000335 -0.000144 26 H 0.000138 0.000022 0.000546 27 H -0.000282 0.000404 -0.000124 ---------------------------------------- ======================================================================= Electrostatic potential at the Nuclei due to electrons and other nuclei ======================================================================= Atom Potential ---- --------- 1) C 14.60678271 2) C 14.60444861 3) O 22.22836826 4) Br 179.87186075 5) Ru 248.97156988 6) Ru 248.99625018 7) Br 179.89146101 8) O 22.23029262 9) C 14.60547060 10) Br 179.84413706 11) Br 179.86198313 12) O 22.24738042 13) O 22.25425776 14) C 14.61284358 15) C 14.61671330 16) O 22.24358631 17) C 14.68092141 18) C 14.69444351 19) H 1.07175348 20) H 1.07218433 21) H 1.07035216 22) C 14.71007680 23) H 1.07401601 24) H 0.95614639 25) H 1.09063632 26) H 1.08465400 27) H 1.09253123 Mulliken charges used for AMS results%charges... ===================== CALCULATION RESULTS ===================== Energy (hartree) -5.63742152 Gradients (hartree/bohr) Index Atom d/dx d/dy d/dz 1 C -0.0000217801 0.0000555502 0.0000199764 2 C -0.0000021424 0.0000225407 -0.0000319721 3 O 0.0000125767 -0.0000250432 -0.0000126697 4 Br 0.0000345246 -0.0000836482 -0.0001024477 5 Ru 0.0000062261 -0.0000526564 -0.0000095733 6 Ru -0.0001384430 0.0004772280 -0.0003824407 7 Br 0.0000039892 -0.0000087165 -0.0000191600 8 O -0.0000032706 0.0000056263 -0.0000049023 9 C -0.0000110069 0.0000100707 -0.0000112276 10 Br -0.0001521208 -0.0000559778 0.0000373532 11 Br -0.0000099067 0.0000173506 0.0000107856 12 O 0.0000361971 -0.0000569379 0.0000430848 13 O 0.0000354123 0.0000101893 0.0000168926 14 C 0.0000227827 0.0000431830 0.0000675511 15 C -0.0000227314 -0.0000523036 0.0000036273 16 O 0.0000122210 -0.0000237110 -0.0000103682 17 C 0.0003516290 0.0000437784 -0.0002799065 18 C 0.0000637666 -0.0003527653 0.0004470364 19 H 0.0000166537 0.0000145581 0.0000229649 20 H 0.0000255169 0.0000137400 -0.0000462303 21 H 0.0000593156 -0.0000077516 -0.0000169322 22 C -0.0000430573 -0.0000306442 0.0000269992 23 H -0.0000523311 0.0000020822 0.0000407831 24 H 0.0000253989 -0.0000138075 0.0000434946 25 H -0.0001735192 -0.0001773522 -0.0000763200 26 H 0.0000730989 0.0000113896 0.0002891308 27 H -0.0001490001 0.0002140285 -0.0000655294 -------------- Atomic charges -------------- Index Atom Charge 1 C 0.2863 2 C 0.3526 3 O -0.3059 4 Br -0.2722 5 Ru 0.5411 6 Ru 0.6616 7 Br -0.3317 8 O -0.3052 9 C 0.3264 10 Br -0.2827 11 Br -0.1134 12 O -0.3419 13 O -0.3661 14 C 0.2254 15 C 0.1988 16 O -0.3357 17 C 0.2889 18 C 0.2671 19 H -0.1398 20 H -0.1324 21 H -0.2274 22 C 0.4282 23 H -0.0710 24 H 0.0605 25 H -0.1634 26 H -0.1462 27 H -0.1018 Dipole moment vector (Debye): 0.11090750 4.04645363 -0.25044027 magnitude (Debye): 4.05571298 AMS application finished. Exiting. NORMAL TERMINATION Total cpu time: 1861.61 Total system time: 50.29 Total elapsed time: 1918.02