Parallel Execution: Process Information ============================================================================== Rank Node Name NodeID MyNodeRank NodeMaster 0 b9 0 0 0 1 b9 0 1 -1 2 b9 0 2 -1 3 b9 0 3 -1 4 b9 0 4 -1 5 b9 0 5 -1 6 b9 0 6 -1 7 b9 0 7 -1 8 b9 0 8 -1 9 b9 1 0 1 10 b9 1 1 -1 11 b9 1 2 -1 12 b9 1 3 -1 13 b9 1 4 -1 14 b9 1 5 -1 15 b9 1 6 -1 ============================================================================== May use up to 245897MB of RAM as shared memory on node 0 May use up to 246088MB of RAM as shared memory on node 1 ******************************************************************************* * * * -------------------------------- * * Amsterdam Modeling Suite (AMS) 2021.105 * * -------------------------------- * * r98925 2021-11-25 * * * * * * ================= * * | | * * | 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 2022-04-28 12:22:06 SCM User ID: u7777 AMS 2021.105 RunTime: Jun21-2022 14:56:23 ShM Nodes: 2 Procs: 16 AMS jobname: ams AMS jobid : 1164182108 Start directory: /home/aram/ADF/LAPTOP-N8294HHFD/Aram_work/Ru_Leuven/Manuscript_Frozen_States/DFT_output/liza/propane_final_state/aram_202206/tmp.aram.3063027.0.noindex/ Results directory: /home/aram/ADF/LAPTOP-N8294HHFD/Aram_work/Ru_Leuven/Manuscript_Frozen_States/DFT_output/liza/propane_final_state/aram_202206/E_1.results/ Scratch directory: /tmp/amstmp_ams_kid0.1164182108/ Communication costs MPI_COMM_WORLD: 1.640 usec per message, 0.0109 usec per 8-byte item Communication costs for intra-node: 0.763 usec per message, 0.0106 usec per 8-byte item RNG seed: -2044350763 -1462454083 1637450012 -1667502140 1912612976 -38792748 239566673 1828839669 ************************************************************************* * ADF 2021.105 RunTime: Jun21-2022 14:56:24 ShM Nodes: 2 Procs: 16 * ************************************************************************* *************************** * 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 -------- Formula: C8H8Br4O5Ru2 Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.19853321 -4.27777883 2.95201123 2 C -0.85035458 -4.26898809 4.51763947 3 O -0.34899057 -4.90948872 5.32354614 4 Br 0.48406000 -1.52212401 3.31859386 5 Ru -1.68503463 -3.13171555 3.09334516 6 Ru -0.72817238 0.16249699 4.98376339 7 Br -0.40512983 -4.52570278 1.30625302 8 O -2.69655377 -1.28246524 0.76535456 9 C -2.34276125 -1.95785036 1.62181474 10 Br -2.79765959 -1.54801111 4.94435866 11 H -0.79991084 0.83776722 0.82885423 12 O 0.40884075 -1.15171048 7.44938307 13 O 1.55613525 2.18868881 4.89096820 14 C -0.02029567 -0.63676680 6.50696003 15 C 0.69384142 1.42018879 4.92631194 16 O -4.10875791 -4.98190932 2.86099650 17 Br -2.17280511 1.78236510 6.34569960 18 H 0.26351627 1.74832988 1.88931498 19 C -1.02159790 2.99174726 0.65577428 20 C -0.75557594 1.72024857 1.48007462 21 H -2.80043421 1.49841692 2.28014279 22 H -1.70696354 2.38417257 3.34936435 23 H -1.60572886 0.58278021 3.13178987 24 C -1.76101390 1.56597081 2.62649357 25 H -2.02494006 2.96956980 0.20932959 26 H -0.29319906 3.09169572 -0.15817209 27 H -0.95363211 3.89079412 1.28304795 Total System Charge 0.00000 Bonding info available! ---------------- ADF Engine Input ---------------- Basis Type TZP End XC GGA BLYP DISPERSION GRIMME3 BJDAMP End NumericalQuality Good Title: *** (NO TITLE) *** Bad geometry: could not add a dihedral for atom 3 Bad geometry: could not add a dihedral for atom 8 Bad geometry: could not add a dihedral for atom 12 Bad geometry: could not add a dihedral for atom 13 Bad geometry: could not add a dihedral for atom 16 Using automatic Hessian for delocalized coordinates. *** GOStep1 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C -0.000168 0.000199 -0.000086 2 C 0.000056 0.000180 -0.000083 3 O -0.000038 -0.000018 0.000025 4 Br -0.000079 0.000115 0.000084 5 Ru 0.000153 -0.000905 -0.000244 6 Ru 0.000479 0.000008 -0.000507 7 Br -0.000256 0.000286 0.000276 8 O 0.000027 -0.000099 0.000032 9 C -0.000091 0.000294 -0.000050 10 Br -0.000084 -0.000311 -0.000133 11 H 0.000013 0.000083 -0.000037 12 O -0.000084 -0.000147 -0.000533 13 O -0.000188 -0.000189 -0.000081 14 C -0.000004 0.000376 0.000407 15 C 0.000097 0.000171 0.000140 16 O 0.000075 -0.000036 0.000082 17 Br 0.000001 0.000232 0.000110 18 H -0.000021 -0.000017 0.000119 19 C -0.000015 -0.000047 -0.000079 20 C 0.000192 -0.000105 -0.000149 21 H 0.000028 0.000107 0.000166 22 H 0.000048 -0.000030 -0.000215 23 H 0.000272 -0.000095 0.000437 24 C -0.000369 -0.000147 0.000219 25 H -0.000014 0.000008 0.000024 26 H -0.000037 0.000019 0.000041 27 H 0.000006 0.000069 0.000034 ---------------------------------------- Mulliken charges used for AMS results%charges... ---------------------------------------------------------------------- Geometry Convergence after Step 1 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.68203956 Hartree energy change -5.68203956 0.00027000 F constrained gradient max 0.00090670 0.00100000 T constrained gradient rms 0.00020765 0.00066667 T gradient max 0.00090669 gradient rms 0.00020765 cart. step max 0.00387980 0.01000000 T cart. step rms 0.00157908 0.00666667 T -------- Geometry -------- Formula: C8H8Br4O5Ru2 Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.19783857 -4.27910241 2.95328887 2 C -0.85114211 -4.26900129 4.51958550 3 O -0.34920392 -4.90921372 5.32535282 4 Br 0.48464475 -1.52320569 3.31837589 5 Ru -1.68495677 -3.13215875 3.09435325 6 Ru -0.72813894 0.16146715 4.98316216 7 Br -0.40418598 -4.52860370 1.30938762 8 O -2.69625699 -1.28634504 0.76358196 9 C -2.34238372 -1.96062067 1.62093911 10 Br -2.79897341 -1.54706323 4.94338985 11 H -0.80107982 0.84022145 0.82707862 12 O 0.40724425 -1.15279374 7.44989696 13 O 1.55778589 2.18625937 4.89395141 14 C -0.02109934 -0.63858642 6.50648959 15 C 0.69473695 1.41832045 4.92695756 16 O -4.10898383 -4.98205708 2.86211225 17 Br -2.17353581 1.78014171 6.34545827 18 H 0.26427908 1.75036219 1.88583867 19 C -1.02287404 2.99431852 0.65517756 20 C -0.75557651 1.72249817 1.47853754 21 H -2.79901300 1.50010363 2.28029276 22 H -1.70484630 2.38479026 3.35008866 23 H -1.60431226 0.58363147 3.13047532 24 C -1.75936856 1.56742760 2.62616032 25 H -2.02695210 2.97239102 0.21037220 26 H -0.29581992 3.09447187 -0.15997731 27 H -0.95380026 3.89306836 1.28268630 Total System Charge 0.00000 Bonding info available! *** GOStep2 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.000189 -0.000111 -0.000041 2 C -0.000143 -0.000014 -0.000091 3 O 0.000039 0.000037 0.000002 4 Br 0.000024 0.000071 0.000091 5 Ru 0.000117 -0.000338 -0.000148 6 Ru 0.000328 0.000110 -0.000536 7 Br -0.000253 0.000249 0.000259 8 O -0.000022 0.000000 -0.000053 9 C -0.000075 0.000045 -0.000042 10 Br -0.000132 -0.000256 -0.000052 11 H 0.000001 0.000062 -0.000006 12 O 0.000146 -0.000357 0.000102 13 O 0.000145 0.000105 0.000008 14 C -0.000143 0.000449 -0.000144 15 C -0.000196 -0.000123 -0.000027 16 O -0.000126 0.000058 0.000055 17 Br -0.000025 0.000157 0.000105 18 H -0.000032 -0.000011 0.000034 19 C -0.000003 -0.000021 -0.000037 20 C 0.000079 0.000005 -0.000139 21 H 0.000042 0.000034 0.000080 22 H 0.000038 0.000001 -0.000069 23 H 0.000160 -0.000111 0.000484 24 C -0.000123 -0.000089 0.000119 25 H -0.000011 0.000004 0.000018 26 H -0.000024 0.000014 0.000010 27 H 0.000001 0.000029 0.000017 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.18076E-05, dE(actual): -0.39276E-05, Trust radius: 0.200000, all in a.u. --------------------------------------------------------- Geometry Convergence after Step 2 ** CONVERGED ** --------------------------------------------------------- current energy -5.68204349 Hartree energy change -0.00000393 0.00027000 T constrained gradient max 0.00053303 0.00100000 T constrained gradient rms 0.00015075 0.00066667 T gradient max 0.00053303 gradient rms 0.00015075 cart. step max 0.00245078 0.01000000 T cart. step rms 0.00108839 0.00666667 T Geometry optimization converged Optimized geometry: -------- Geometry -------- Formula: C8H8Br4O5Ru2 Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.19783857 -4.27910241 2.95328887 2 C -0.85114211 -4.26900129 4.51958550 3 O -0.34920392 -4.90921372 5.32535282 4 Br 0.48464475 -1.52320569 3.31837589 5 Ru -1.68495677 -3.13215875 3.09435325 6 Ru -0.72813894 0.16146715 4.98316216 7 Br -0.40418598 -4.52860370 1.30938762 8 O -2.69625699 -1.28634504 0.76358196 9 C -2.34238372 -1.96062067 1.62093911 10 Br -2.79897341 -1.54706323 4.94338985 11 H -0.80107982 0.84022145 0.82707862 12 O 0.40724425 -1.15279374 7.44989696 13 O 1.55778589 2.18625937 4.89395141 14 C -0.02109934 -0.63858642 6.50648959 15 C 0.69473695 1.41832045 4.92695756 16 O -4.10898383 -4.98205708 2.86211225 17 Br -2.17353581 1.78014171 6.34545827 18 H 0.26427908 1.75036219 1.88583867 19 C -1.02287404 2.99431852 0.65517756 20 C -0.75557651 1.72249817 1.47853754 21 H -2.79901300 1.50010363 2.28029276 22 H -1.70484630 2.38479026 3.35008866 23 H -1.60431226 0.58363147 3.13047532 24 C -1.75936856 1.56742760 2.62616032 25 H -2.02695210 2.97239102 0.21037220 26 H -0.29581992 3.09447187 -0.15997731 27 H -0.95380026 3.89306836 1.28268630 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_kid0.1164182108/GOStep2.rkf*** GOStep2 *** =============================== 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 -3.1978 -4.2791 2.9533 6.00 4.00 12.0000 2 C -0.8511 -4.2690 4.5196 6.00 4.00 12.0000 3 O -0.3492 -4.9092 5.3254 8.00 6.00 15.9949 4 Br 0.4846 -1.5232 3.3184 35.00 7.00 78.9183 5 Ru -1.6850 -3.1322 3.0944 44.00 8.00 101.9043 6 Ru -0.7281 0.1615 4.9832 44.00 8.00 101.9043 7 Br -0.4042 -4.5286 1.3094 35.00 7.00 78.9183 8 O -2.6963 -1.2863 0.7636 8.00 6.00 15.9949 9 C -2.3424 -1.9606 1.6209 6.00 4.00 12.0000 10 Br -2.7990 -1.5471 4.9434 35.00 7.00 78.9183 11 H -0.8011 0.8402 0.8271 1.00 1.00 1.0078 12 O 0.4072 -1.1528 7.4499 8.00 6.00 15.9949 13 O 1.5578 2.1863 4.8940 8.00 6.00 15.9949 14 C -0.0211 -0.6386 6.5065 6.00 4.00 12.0000 15 C 0.6947 1.4183 4.9270 6.00 4.00 12.0000 16 O -4.1090 -4.9821 2.8621 8.00 6.00 15.9949 17 Br -2.1735 1.7801 6.3455 35.00 7.00 78.9183 18 H 0.2643 1.7504 1.8858 1.00 1.00 1.0078 19 C -1.0229 2.9943 0.6552 6.00 4.00 12.0000 20 C -0.7556 1.7225 1.4785 6.00 4.00 12.0000 21 H -2.7990 1.5001 2.2803 1.00 1.00 1.0078 22 H -1.7048 2.3848 3.3501 1.00 1.00 1.0078 23 H -1.6043 0.5836 3.1305 1.00 1.00 1.0078 24 C -1.7594 1.5674 2.6262 6.00 4.00 12.0000 25 H -2.0270 2.9724 0.2104 1.00 1.00 1.0078 26 H -0.2958 3.0945 -0.1600 1.00 1.00 1.0078 27 H -0.9538 3.8931 1.2827 1.00 1.00 1.0078 FRAGMENTS ========= Atoms in this Fragment Cart. coord.s (Angstrom) ------------------------------------------------------- 1 C 1 C -3.1978 -4.2791 2.9533 2 C 2 C -0.8511 -4.2690 4.5196 3 C 9 C -2.3424 -1.9606 1.6209 4 C 14 C -0.0211 -0.6386 6.5065 5 C 15 C 0.6947 1.4183 4.9270 6 C 19 C -1.0229 2.9943 0.6552 7 C 20 C -0.7556 1.7225 1.4785 8 C 24 C -1.7594 1.5674 2.6262 9 O 3 O -0.3492 -4.9092 5.3254 10 O 8 O -2.6963 -1.2863 0.7636 11 O 12 O 0.4072 -1.1528 7.4499 12 O 13 O 1.5578 2.1863 4.8940 13 O 16 O -4.1090 -4.9821 2.8621 14 Br 4 Br 0.4846 -1.5232 3.3184 15 Br 7 Br -0.4042 -4.5286 1.3094 16 Br 10 Br -2.7990 -1.5471 4.9434 17 Br 17 Br -2.1735 1.7801 6.3455 18 Ru 5 Ru -1.6850 -3.1322 3.0944 19 Ru 6 Ru -0.7281 0.1615 4.9832 20 H 11 H -0.8011 0.8402 0.8271 21 H 18 H 0.2643 1.7504 1.8858 22 H 21 H -2.7990 1.5001 2.2803 23 H 22 H -1.7048 2.3848 3.3501 24 H 23 H -1.6043 0.5836 3.1305 25 H 25 H -2.0270 2.9724 0.2104 26 H 26 H -0.2958 3.0945 -0.1600 27 H 27 H -0.9538 3.8931 1.2827 ===================================== 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: 16 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): 8599 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: 361130 Nr. of blocks: 2822 Block length: 128 Nr. of dummy points: 86 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 209.99999638146528 Relative Error: -1.723E-08 ======================== 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_kid0.1164182108/GOStep2.rkf *********************************************************** SCF Error: norm([F,P])= 0.000000471698, max([F,P])= 0.000000076972 orbitals (Q,E): --------------- A :48...67 ( 2.00 -0.2943) ( 2.00 -0.2797) ( 2.00 -0.2783) ( 2.00 -0.2644) ( 2.00 -0.2616) ( 2.00 -0.2569) ( 2.00 -0.2278) ( 2.00 -0.2265) ( 2.00 -0.2244) ( 2.00 -0.2231) ( 0.00 -0.1544) ( 0.00 -0.1487) ( 0.00 -0.1341) ( 0.00 -0.1277) ( 0.00 -0.1194) ( 0.00 -0.0948) ( 0.00 -0.0904) ( 0.00 -0.0860) ( 0.00 -0.0807) ( 0.00 -0.0796) CYCLE 2 SDIIS (wt 0.000): 0.7266 0.2734 A-DIIS (wt 1.000): 0.1961 0.8039 DIIS coefficients: 0.1961 0.8039 SCF Error: norm([F,P])= 0.000001198907, max([F,P])= 0.000000167217 orbitals (Q,E): --------------- A :48...58 ( 2.00 -0.2943) ( 2.00 -0.2797) ( 2.00 -0.2783) ( 2.00 -0.2644) ( 2.00 -0.2616) ( 2.00 -0.2569) ( 2.00 -0.2278) ( 2.00 -0.2265) ( 2.00 -0.2244) ( 2.00 -0.2231) ( 0.00 -0.1544) SCF CONVERGED CYCLE 3 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Using FIT density in Focky SDIIS (wt 0.000): 0.5602 0.3729 0.0668 A-DIIS (wt 1.000): 0.0000 0.7956 0.2044 DIIS coefficients: 0.0000 0.7956 0.2044 SCF Error: norm([F,P])= 0.000003428629, max([F,P])= 0.000000501800 Scaled ZORA Orbital Energies, per Irrep and Spin: ================================================= Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- A 48 2.000 -0.29429213443820E+00 -8.008 -6.32E-07 49 2.000 -0.27973362221585E+00 -7.612 3.94E-07 50 2.000 -0.27830903601060E+00 -7.573 2.99E-07 51 2.000 -0.26442702601690E+00 -7.195 3.73E-07 52 2.000 -0.26163055384105E+00 -7.119 2.76E-09 53 2.000 -0.25690914614331E+00 -6.991 5.51E-07 54 2.000 -0.22778441719765E+00 -6.198 1.06E-07 55 2.000 -0.22651780173842E+00 -6.164 6.77E-08 56 2.000 -0.22438849109185E+00 -6.106 1.99E-07 57 2.000 -0.22305919138579E+00 -6.070 3.44E-07 58 0.000 -0.15437543717870E+00 -4.201 59 0.000 -0.14868925618121E+00 -4.046 60 0.000 -0.13413987063135E+00 -3.650 61 0.000 -0.12768948716307E+00 -3.475 62 0.000 -0.11937706988714E+00 -3.248 63 0.000 -0.94838099216420E-01 -2.581 64 0.000 -0.90383149933947E-01 -2.459 65 0.000 -0.85957262347702E-01 -2.339 66 0.000 -0.80677265794701E-01 -2.195 67 0.000 -0.79562290136305E-01 -2.165 HOMO : 57 A -0.22305919138579E+00 LUMO : 58 A -0.15437543717870E+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 -0.10087719576487E+02 -274.501 2 -0.10092744603725E+02 -274.638 9 -0.10094496736524E+02 -274.685 14 -0.10087630857028E+02 -274.498 15 -0.10083420690024E+02 -274.384 19 -0.99315067393841E+01 -270.250 20 -0.99469550915790E+01 -270.670 24 -0.99582604799023E+01 -270.978 O 1S 3 -0.18933158557438E+02 -515.197 8 -0.18934490090991E+02 -515.234 12 -0.18912652042671E+02 -514.639 13 -0.18914632341642E+02 -514.693 16 -0.18917221150283E+02 -514.764 Br 1S 4 -0.48892168752682E+03 -13304.236 7 -0.48888042594797E+03 -13303.113 10 -0.48892101566564E+03 -13304.218 17 -0.48888076368584E+03 -13303.122 2S 4 -0.63561644582466E+02 -1729.600 7 -0.63520248191317E+02 -1728.474 10 -0.63560935960119E+02 -1729.581 17 -0.63520610293407E+02 -1728.484 3S 4 -0.86810023034914E+01 -236.222 7 -0.86393231431863E+01 -235.088 10 -0.86802493097228E+01 -236.202 17 -0.86397531419235E+01 -235.100 2P 4 -0.56093473121367E+02 -1526.381 7 -0.56052096305750E+02 -1525.255 10 -0.56092769650910E+02 -1526.362 17 -0.56052454110747E+02 -1525.265 3P 4 -0.63367439278880E+01 -172.432 7 -0.62950553649969E+01 -171.297 10 -0.63359894450087E+01 -172.411 17 -0.62954878763679E+01 -171.309 3D 4 -0.24195654605934E+01 -65.840 7 -0.23778443075197E+01 -64.704 10 -0.24188073461477E+01 -65.819 17 -0.23782875239664E+01 -64.716 Ru 1S 5 -0.80593881232101E+03 -21930.711 6 -0.80592818307382E+03 -21930.422 2S 5 -0.11593572056085E+03 -3154.771 6 -0.11592484057160E+03 -3154.475 3S 5 -0.20477134540714E+02 -557.211 6 -0.20468053859760E+02 -556.964 4S 5 -0.29035252933853E+01 -79.009 6 -0.28979250686626E+01 -78.857 2P 5 -0.10382891249658E+03 -2825.328 6 -0.10381800416404E+03 -2825.032 3P 5 -0.16529128072520E+02 -449.780 6 -0.16520041951381E+02 -449.533 4P 5 -0.18070447296197E+01 -49.172 6 -0.18021477933412E+01 -49.039 3D 5 -0.10144854749426E+02 -276.056 6 -0.10135569398145E+02 -275.803 Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000000007405 Orthogonalized Fragments: 0.00008020864152 SCF: 0.00015250538044 ========================== 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 127.26575 2) C 0.0000320678 127.39788 3) O 0.0000345546 316.16812 4) Br 0.0000536685 43451.36037 5) Ru 0.0000577858 107103.11168 6) Ru 0.0000577858 107103.20807 7) Br 0.0000536685 43451.32387 8) O 0.0000345546 316.15256 9) C 0.0000320678 127.39752 10) Br 0.0000536685 43451.35482 11) H 0.0000181514 0.51969 12) O 0.0000345546 316.11371 13) O 0.0000345546 316.11734 14) C 0.0000320678 127.20663 15) C 0.0000320678 127.27609 16) O 0.0000345546 316.12259 17) Br 0.0000536685 43451.29365 18) H 0.0000181514 0.51972 19) C 0.0000320678 126.30546 20) C 0.0000320678 126.29021 21) H 0.0000181514 0.51003 22) H 0.0000181514 0.51332 23) H 0.0000181514 0.51611 24) C 0.0000320678 126.36405 25) H 0.0000181514 0.51507 26) H 0.0000181514 0.51393 27) H 0.0000181514 0.51497 ======================================= 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 0.2869 1.4601 2.1589 0.0941 0.0000 2 C 0.3592 1.5026 2.0530 0.0852 0.0000 3 O -0.3037 1.8755 4.3679 0.0602 0.0000 4 Br -0.2248 2.0293 5.1428 0.0528 0.0000 5 Ru 0.5083 0.5467 0.0895 6.8556 0.0000 6 Ru 0.4867 0.5705 0.1222 6.8206 0.0000 7 Br -0.3395 2.0250 5.2831 0.0314 0.0000 8 O -0.3230 1.8794 4.3836 0.0600 0.0000 9 C 0.3340 1.5186 2.0612 0.0862 0.0000 10 Br -0.2158 2.0262 5.1378 0.0518 0.0000 11 H -0.1265 1.0539 0.0726 0.0000 0.0000 12 O -0.3469 1.8800 4.4061 0.0608 0.0000 13 O -0.3401 1.8774 4.4029 0.0598 0.0000 14 C 0.3154 1.4146 2.1720 0.0981 0.0000 15 C 0.2495 1.4870 2.1693 0.0942 0.0000 16 O -0.3343 1.8771 4.3970 0.0603 0.0000 17 Br -0.3692 2.0336 5.3019 0.0336 0.0000 18 H -0.1225 1.0501 0.0724 0.0000 0.0000 19 C 0.4170 0.9516 2.5847 0.0467 0.0000 20 C 0.2927 1.0615 2.5818 0.0640 0.0000 21 H -0.1742 1.0961 0.0781 0.0000 0.0000 22 H -0.1616 1.0763 0.0853 0.0000 0.0000 23 H 0.0803 0.8118 0.1079 0.0000 0.0000 24 C 0.5148 0.9788 2.4574 0.0490 0.0000 25 H -0.1417 1.0661 0.0756 0.0000 0.0000 26 H -0.1737 1.0965 0.0772 0.0000 0.0000 27 H -0.1474 1.0717 0.0756 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 C 0.0006 0.6698 0.8199 -0.0302 -0.0448 -0.0420 -0.0411 0.6096 0.5955 0.5745 0.2071 0.1740 0.1262 0.0372 0.0147 0.0237 0.0199 0.0144 -0.0159 2 C 0.0006 0.6884 0.8446 -0.0311 -0.0507 -0.0584 -0.0517 0.5563 0.5686 0.5831 0.1473 0.1657 0.1928 0.0036 0.0123 0.0154 0.0134 0.0145 0.0259 9 C 0.0006 0.7121 0.8362 -0.0304 -0.0568 -0.0538 -0.0508 0.5484 0.5743 0.5957 0.1326 0.1693 0.2025 -0.0049 0.0130 0.0174 0.0168 0.0146 0.0292 14 C 0.0006 0.6280 0.8166 -0.0306 -0.0484 -0.0535 -0.0466 0.5912 0.6002 0.6188 0.1451 0.1521 0.2130 -0.0016 0.0114 0.0219 0.0046 0.0204 0.0414 15 C 0.0006 0.7022 0.8137 -0.0295 -0.0369 -0.0366 -0.0458 0.6060 0.5993 0.5766 0.1992 0.1834 0.1241 0.0334 0.0135 0.0207 0.0255 0.0174 -0.0163 19 C 0.0006 0.1366 0.8505 -0.0362 -0.1568 -0.1476 -0.1583 0.8501 0.8048 0.8375 0.1884 0.1812 0.1854 0.0049 0.0037 0.0119 0.0108 0.0126 0.0027 20 C 0.0006 0.2755 0.8186 -0.0333 -0.1297 -0.1436 -0.1426 0.8220 0.8231 0.8096 0.1824 0.1822 0.1783 0.0096 0.0060 0.0140 0.0098 0.0172 0.0074 24 C 0.0006 0.1673 0.8464 -0.0356 -0.2009 -0.2054 -0.2105 0.8577 0.8470 0.8252 0.1859 0.1778 0.1805 0.0114 0.0027 0.0089 0.0042 0.0156 0.0062 3 O 0.0005 0.8942 0.9980 -0.0171 0.3132 0.2947 0.2679 0.8754 0.8854 0.9019 0.2716 0.2755 0.2823 0.0032 0.0088 0.0112 0.0091 0.0114 0.0165 8 O 0.0005 0.9013 0.9945 -0.0169 0.3312 0.3026 0.2616 0.8689 0.8839 0.9044 0.2686 0.2778 0.2845 -0.0020 0.0084 0.0123 0.0105 0.0121 0.0187 12 O 0.0005 0.9031 0.9934 -0.0169 0.3360 0.3321 0.2528 0.8730 0.8758 0.9056 0.2725 0.2747 0.2836 0.0000 0.0063 0.0143 0.0032 0.0141 0.0228 13 O 0.0005 0.9005 0.9934 -0.0169 0.2699 0.2894 0.3610 0.8992 0.8918 0.8601 0.2822 0.2803 0.2691 0.0188 0.0123 0.0120 0.0142 0.0097 -0.0073 16 O 0.0005 0.8995 0.9940 -0.0169 0.2591 0.2965 0.3550 0.9038 0.8871 0.8645 0.2837 0.2776 0.2697 0.0213 0.0130 0.0135 0.0114 0.0083 -0.0072 4 Br -0.0038 0.0017 0.0161 0.0024 0.0024 0.0025 0.0212 0.0214 0.0224 -0.0001 0.0001 0.0001 -0.0000 0.0001 0.0003 0.4889 1.1368 0.3896 0.1891 0.1790 0.1994 0.9179 0.9197 0.9591 0.5565 0.5621 0.5877 0.0126 0.0102 0.0101 0.0114 0.0094 -0.0012 7 Br -0.0038 0.0017 0.0161 0.0024 0.0025 0.0023 0.0218 0.0222 0.0209 0.0001 0.0000 0.0000 0.0001 0.0001 -0.0001 0.4819 1.1414 0.3876 0.2540 0.2582 0.2300 0.9241 0.9375 0.8897 0.5784 0.5872 0.5519 0.0014 0.0053 0.0057 0.0016 0.0057 0.0115 10 Br -0.0038 0.0017 0.0161 0.0024 0.0024 0.0025 0.0215 0.0215 0.0221 -0.0001 0.0001 0.0001 -0.0000 0.0001 0.0002 0.4851 1.1379 0.3891 0.1920 0.1746 0.1969 0.9302 0.9213 0.9444 0.5640 0.5627 0.5794 0.0100 0.0097 0.0100 0.0106 0.0094 0.0018 17 Br -0.0038 0.0017 0.0161 0.0024 0.0024 0.0025 0.0213 0.0213 0.0224 0.0000 0.0001 0.0000 -0.0000 0.0001 0.0001 0.4923 1.1388 0.3886 0.2390 0.2407 0.2634 0.9072 0.9093 0.9533 0.5625 0.5627 0.5914 0.0058 0.0067 0.0060 0.0080 0.0061 0.0008 5 Ru -0.0003 0.0002 -0.0022 0.0387 0.0000 0.0000 0.0000 0.0004 0.0004 0.0004 0.0046 0.0050 0.0050 0.0255 0.0275 0.0352 0.0292 0.0280 0.0257 0.2717 0.2640 -0.0254 0.4125 0.4510 0.5707 0.4704 0.4578 0.4147 0.5100 0.6322 0.7284 0.5520 0.6427 0.5099 0.0565 0.0128 0.0762 0.0954 0.0178 0.0734 0.0320 0.0253 0.0163 6 Ru -0.0003 0.0002 -0.0022 0.0392 0.0000 0.0000 0.0000 0.0003 0.0003 0.0003 0.0043 0.0041 0.0039 0.0271 0.0263 0.0337 0.0290 0.0318 0.0247 0.2495 0.2737 0.0103 0.4359 0.4313 0.5468 0.4683 0.5172 0.4002 0.5293 0.6158 0.7061 0.5597 0.6830 0.4945 0.0548 -0.0112 0.0669 0.0570 0.0249 0.0674 0.0152 0.0570 0.0368 11 H 0.2069 0.4867 0.3603 0.0199 0.0283 0.0244 18 H 0.2078 0.4819 0.3605 0.0286 0.0206 0.0232 21 H 0.2949 0.4472 0.3540 0.0323 0.0218 0.0240 22 H 0.2356 0.4848 0.3558 0.0231 0.0307 0.0315 23 H -0.4870 0.9879 0.3109 0.0324 0.0446 0.0309 25 H 0.2242 0.4809 0.3609 0.0322 0.0207 0.0227 26 H 0.2738 0.4654 0.3573 0.0282 0.0209 0.0281 27 H 0.2350 0.4759 0.3608 0.0219 0.0270 0.0267 Gross Charges per Atom (Z minus electrons) ========================================== 0.2869 0.3592 -0.3037 -0.2248 0.5083 0.4867 -0.3395 -0.3230 0.3340 -0.2158 -0.1265 -0.3469 -0.3401 0.3154 0.2495 -0.3343 -0.3692 -0.1225 0.4170 0.2927 -0.1742 -0.1616 0.0803 0.5148 -0.1417 -0.1737 -0.1474 Net Total: -0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 3.2789 2 : 0.0129 3.2473 3 : -0.0036 0.4656 5.8073 4 : -0.0286 -0.0022 -0.0026 7.1569 5 : 0.0484 0.0346 0.0334 0.1049 6.9070 6 : -0.0054 -0.0009 0.0000 0.1436 -0.0027 6.8931 7 : -0.0278 -0.0182 -0.0012 -0.0297 0.1823 0.0012 7.2630 8 : -0.0036 0.0037 -0.0001 -0.0023 0.0334 -0.0012 -0.0014 5.8338 9 : 0.0133 -0.0848 0.0041 -0.0065 -0.0022 -0.0095 -0.0203 0.4563 3.3157 10 : -0.0284 -0.0140 -0.0003 -0.0246 0.1410 0.1081 -0.0085 -0.0001 -0.0194 7.1386 11 : 0.0002 -0.0008 0.0000 0.0019 -0.0012 0.0055 0.0002 0.0017 0.0065 0.0002 0.9237 12 : 0.0000 0.0007 -0.0002 -0.0001 0.0005 0.0262 -0.0000 0.0000 -0.0000 -0.0021 -0.0000 5.8526 13 : 0.0000 -0.0000 0.0000 0.0004 0.0001 0.0298 -0.0000 0.0000 -0.0000 0.0010 0.0002 0.0011 5.8638 14 : -0.0005 0.0016 0.0007 -0.0173 -0.0114 0.1077 -0.0001 -0.0000 -0.0000 -0.0077 0.0008 0.4742 -0.0041 3.1665 15 : -0.0002 -0.0001 0.0000 -0.0241 -0.0038 0.0473 -0.0000 -0.0000 0.0000 -0.0322 -0.0001 -0.0055 0.4441 0.0328 3.3679 16 : 0.4574 -0.0032 0.0007 0.0009 0.0289 0.0002 -0.0001 0.0008 -0.0040 0.0010 -0.0000 0.0000 -0.0000 -0.0000 0.0000 5.8517 17 : -0.0000 -0.0000 -0.0000 -0.0102 0.0018 0.1696 -0.0000 -0.0000 -0.0000 -0.0310 -0.0002 -0.0010 -0.0008 -0.0146 -0.0196 -0.0000 7.3017 18 : -0.0000 0.0002 -0.0000 -0.0005 -0.0001 -0.0040 0.0000 -0.0004 -0.0003 -0.0010 -0.0611 -0.0001 0.0022 0.0006 0.0048 0.0000 -0.0003 0.9284 19 : 0.0000 0.0000 -0.0000 0.0005 0.0003 0.0008 -0.0000 -0.0002 -0.0001 0.0001 -0.0336 -0.0000 -0.0003 0.0001 -0.0009 0.0000 -0.0002 -0.0378 2.1738 20 : 0.0001 0.0004 -0.0000 0.0016 0.0017 0.0104 -0.0001 -0.0028 -0.0028 0.0012 0.4061 -0.0001 -0.0002 0.0030 0.0010 -0.0000 0.0028 0.4058 0.3602 2.4400 21 : -0.0002 -0.0001 0.0000 0.0002 -0.0002 0.0062 -0.0000 -0.0024 0.0035 0.0027 -0.0297 -0.0001 -0.0002 0.0021 0.0033 0.0000 0.0004 0.0170 -0.0065 -0.0436 0.9474 22 : 0.0002 -0.0001 0.0000 0.0037 0.0008 0.0242 0.0000 0.0004 0.0001 0.0014 0.0204 -0.0002 0.0005 0.0036 0.0042 -0.0000 -0.0027 -0.0344 -0.0043 -0.0381 -0.0261 0.9223 23 : -0.0001 -0.0014 -0.0001 -0.0381 -0.0064 -0.0625 -0.0000 0.0048 0.0091 -0.0054 -0.0472 0.0016 0.0031 -0.0576 -0.0693 -0.0000 -0.0114 -0.0181 -0.0088 -0.0761 -0.0943 -0.1129 1.2873 24 : 0.0002 -0.0005 0.0000 -0.0032 0.0005 0.0238 0.0000 0.0029 0.0073 -0.0046 -0.0348 -0.0005 -0.0003 0.0042 0.0010 -0.0000 -0.0152 -0.0438 -0.0285 0.3473 0.3980 0.4018 0.2330 2.2209 25 : 0.0000 0.0000 -0.0000 -0.0001 0.0001 -0.0007 -0.0000 -0.0002 -0.0001 0.0000 -0.0310 0.0000 -0.0000 -0.0000 -0.0002 -0.0000 -0.0000 0.0146 0.3936 -0.0396 0.0024 -0.0125 0.0069 -0.0123 0.9234 26 : -0.0000 0.0000 -0.0000 0.0003 0.0000 0.0009 -0.0000 0.0000 0.0001 0.0001 -0.0167 -0.0000 0.0000 0.0001 -0.0002 0.0000 0.0000 -0.0187 0.3792 -0.0272 0.0045 0.0056 -0.0140 -0.0015 -0.0458 0.9525 27 : 0.0000 0.0000 -0.0000 -0.0000 0.0001 0.0018 -0.0000 -0.0001 0.0001 -0.0000 0.0157 -0.0000 -0.0001 0.0001 0.0002 -0.0000 0.0003 -0.0306 0.3955 -0.0439 -0.0101 0.0037 -0.0025 -0.0105 -0.0566 -0.0455 0.9298 ================================================= 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 0.0917 2 C 0.1166 3 C 0.1180 4 C 0.0942 5 C 0.0965 6 C -0.0962 7 C -0.0584 8 C -0.0911 9 O -0.0532 10 O -0.0502 11 O -0.0848 12 O -0.0836 13 O -0.0823 14 Br -0.0841 15 Br -0.2406 16 Br -0.0984 17 Br -0.2194 18 Ru 0.2140 19 Ru 0.2751 20 H 0.0280 21 H 0.0279 22 H 0.0469 23 H 0.0311 24 H -0.0134 25 H 0.0371 26 H 0.0411 27 H 0.0377 Sum of these charges (accuracy NumInt/Tails) = 0.00000238 ============================= 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 -4.052 -0.215 -2.231 -3.834 -0.065 -2.178 -3.958 -0.137 0.078 2 C -2.162 -4.060 -0.223 -2.231 -3.866 -0.097 -2.177 -3.931 -0.108 0.115 3 O -3.223 -4.900 -0.123 -3.469 -4.708 -0.178 -3.250 -4.911 -0.161 -0.038 4 Br -28.987 -6.005 0.008 -29.080 -5.950 -0.030 -28.984 -6.139 -0.124 -0.132 5 Ru -34.316 -8.578 1.106 -34.566 -8.521 0.913 -34.246 -8.396 1.358 0.252 6 Ru -34.316 -8.477 1.207 -34.549 -8.448 1.003 -34.253 -8.291 1.456 0.248 7 Br -28.982 -6.034 -0.016 -29.037 -6.001 -0.038 -28.983 -6.302 -0.285 -0.269 8 O -3.223 -4.901 -0.124 -3.472 -4.692 -0.164 -3.250 -4.922 -0.172 -0.049 9 C -2.162 -4.018 -0.180 -2.233 -3.837 -0.070 -2.177 -3.897 -0.073 0.107 10 Br -28.987 -6.036 -0.023 -29.079 -5.984 -0.064 -28.984 -6.177 -0.161 -0.138 11 H -0.092 -1.455 -0.547 -0.121 -1.263 -0.384 -0.135 -1.368 -0.503 0.044 12 O -3.222 -4.912 -0.134 -3.463 -4.717 -0.180 -3.248 -4.958 -0.207 -0.073 13 O -3.222 -4.907 -0.129 -3.464 -4.709 -0.173 -3.249 -4.957 -0.206 -0.076 14 C -2.163 -4.094 -0.257 -2.234 -3.866 -0.100 -2.179 -3.992 -0.172 0.086 15 C -2.163 -4.028 -0.190 -2.232 -3.812 -0.044 -2.178 -3.944 -0.122 0.068 16 O -3.222 -4.917 -0.140 -3.464 -4.721 -0.186 -3.249 -4.961 -0.210 -0.070 17 Br -28.983 -6.001 0.016 -29.041 -5.970 -0.011 -28.983 -6.255 -0.238 -0.255 18 H -0.092 -1.477 -0.569 -0.121 -1.276 -0.397 -0.135 -1.381 -0.516 0.053 19 C -2.163 -2.373 1.465 -2.308 -2.649 1.043 -2.188 -2.434 1.378 -0.087 20 C -2.163 -2.758 1.080 -2.315 -2.938 0.746 -2.186 -2.809 1.005 -0.075 21 H -0.092 -1.417 -0.509 -0.119 -1.244 -0.364 -0.133 -1.316 -0.449 0.060 22 H -0.093 -1.505 -0.597 -0.123 -1.308 -0.432 -0.134 -1.410 -0.543 0.054 23 H -0.093 -1.773 -0.865 -0.146 -1.532 -0.678 -0.135 -1.668 -0.802 0.063 24 C -2.163 -2.393 1.444 -2.312 -2.684 1.004 -2.187 -2.449 1.364 -0.080 25 H -0.092 -1.397 -0.489 -0.119 -1.227 -0.346 -0.134 -1.320 -0.454 0.035 26 H -0.092 -1.400 -0.492 -0.118 -1.235 -0.353 -0.134 -1.319 -0.452 0.040 27 H -0.092 -1.411 -0.504 -0.119 -1.238 -0.356 -0.134 -1.332 -0.466 0.038 --------------------------------------------------------------------------------------------------- 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 -0.189394 -0.640301 -0.482692 -0.056575 0.118723 0.170498 0.180602 0.020117 -0.213920 -0.138839 2 C -0.159114 0.272798 -0.529039 0.586241 0.102788 0.015885 0.226123 -0.107460 -0.128818 0.004672 3 O -0.124898 -0.103447 0.107495 -0.139782 -0.081927 -0.127327 0.212014 -0.020477 -0.220614 0.102404 4 Br -0.082851 -0.113873 0.078893 0.026502 -0.109300 0.172288 -0.031416 0.395023 0.258657 -0.285722 5 Ru 1.253072 -0.371740 -0.307549 -0.062338 -0.084003 0.109533 0.621380 0.057604 -0.806834 0.026398 6 Ru 1.229299 0.446038 0.246625 0.109589 -0.192789 0.265540 0.615155 -0.333001 -0.662555 0.525790 7 Br -0.226931 -0.132166 0.070971 0.125069 -0.096138 -0.521141 -0.609675 -0.272369 0.477249 0.368507 8 O -0.135624 0.056575 -0.126343 0.164337 -0.206822 -0.041849 0.144906 0.023618 -0.255849 0.183204 9 C -0.161937 -0.341997 0.452860 -0.615556 -0.143393 0.109348 0.084098 0.186717 -0.203042 -0.043324 10 Br -0.112730 0.101569 -0.020900 -0.069108 -0.083383 0.236592 -0.094038 0.204956 0.397442 -0.121573 11 H -0.079878 -0.015740 0.016145 -0.014011 -0.090462 0.047246 -0.008734 0.071482 0.107040 0.018980 12 O -0.165349 -0.068204 0.103185 -0.175966 -0.204365 -0.061554 0.180883 -0.089768 -0.241631 0.294134 13 O -0.161977 -0.165012 -0.153223 0.006405 0.174964 0.303581 0.036666 0.083247 -0.047846 -0.258211 14 C -0.225633 0.397294 -0.295228 0.681052 -0.176040 0.077693 0.117063 0.045876 -0.290570 0.130163 15 C -0.190416 0.611110 0.521740 -0.018736 0.025170 0.188299 0.155667 -0.036315 -0.225525 0.011145 16 O -0.157808 0.170664 0.136057 0.021051 0.234415 0.287858 0.079824 0.047860 -0.016299 -0.282275 17 Br -0.214317 0.147353 -0.046496 -0.139867 0.084006 -0.674710 -0.500003 -0.034556 0.288497 -0.049450 18 H -0.088558 -0.008022 0.031926 -0.017492 0.175759 0.032070 0.063401 -0.153418 0.023351 -0.022342 19 C 0.227633 -0.008337 0.047023 -0.032884 -0.004820 -0.000712 -0.005927 0.000892 -0.006119 0.003927 20 C 0.175135 0.032902 -0.018917 -0.027545 0.034933 0.037932 -0.024402 -0.047535 0.034431 0.012602 21 H -0.058324 0.001619 0.004347 -0.018092 0.164877 0.008150 0.074488 -0.081447 0.016204 -0.083430 22 H -0.104315 0.008913 0.021143 -0.099820 -0.025157 0.023491 0.039634 0.144324 0.093226 -0.119167 23 H -0.233128 -0.054030 0.129985 -0.152293 -0.109366 0.007138 0.069555 0.071465 -0.021041 0.037900 24 C 0.200765 -0.073512 0.012425 -0.049064 0.019376 0.033023 0.001450 0.145916 0.049429 -0.165292 25 H -0.072689 0.004563 -0.003081 0.001634 0.139896 0.011202 0.071566 -0.086441 -0.007229 -0.053456 26 H -0.067793 0.000356 -0.002901 0.001999 0.029720 0.003964 -0.097074 -0.087258 -0.017018 0.057538 27 H -0.072241 0.001549 -0.004915 -0.000544 -0.110597 0.010826 0.010128 0.096771 0.083067 0.013826 --------------------------------------- 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 -0.189394 -0.130008 -0.060058 2 C -0.159114 -0.241469 0.390690 3 O -0.124898 0.067384 -0.331057 4 Br -0.082851 -0.110906 -0.233427 5 Ru 1.253072 0.853354 0.925344 6 Ru 1.229299 0.851116 0.817693 7 Br -0.226931 -0.261324 -0.349955 8 O -0.135624 0.054522 0.003514 9 C -0.161937 -0.227286 -0.126254 10 Br -0.112730 -0.132627 -0.283201 11 H -0.079878 -0.067412 -0.089527 12 O -0.165349 0.012851 -0.005559 13 O -0.161977 -0.002005 -0.051931 14 C -0.225633 -0.249184 -0.197979 15 C -0.190416 -0.130020 -0.038610 16 O -0.157808 0.009886 -0.105960 17 Br -0.214317 -0.248406 -0.263863 18 H -0.088558 -0.078190 -0.081907 19 C 0.227633 0.202471 0.147589 20 C 0.175135 0.168557 0.168129 21 H -0.058324 0.001342 -0.021303 22 H -0.104315 -0.119869 -0.106107 23 H -0.233128 -0.292398 -0.279009 24 C 0.200765 0.225100 0.298392 25 H -0.072689 -0.055285 -0.045374 26 H -0.067793 -0.047292 -0.031413 27 H -0.072241 -0.052901 -0.048856 ------------------------------------------------ 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.) 0.1301 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 -0.8119 1.0009 -1.3701 14.6159 -9.8997 -13.2715 -6.0331 -2.6232 -8.5828 MDC-d -0.0000 -0.4130 0.9743 -1.2832 10.8600 5.0011 4.4704 -1.2009 -13.4926 -9.6591 MDC-q 0.0000 -0.4130 0.9743 -1.2832 9.7918 5.2847 5.5192 0.3835 -11.3262 -10.1753 Fit.Dens. -0.0000 -0.4130 0.9743 -1.2832 9.7918 5.6471 6.3259 0.3835 -12.0944 -10.1753 ============= Dipole Moment *** (Debye) *** ============= Vector : -0.41033597 0.97573203 -1.28457495 Magnitude: 1.66450034 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 9.79613647 5.99023705 7.13795390 0.38152419 -12.85511872 -10.17766066 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): 68.555923525653085 1865.5016 43019.50 179993.55 Delta V^Pauli Coulomb: -40.900841809304424 -1112.9685 -25665.67 -107385.14 Delta V^Pauli LDA-XC: -7.641917036824110 -207.9471 -4795.38 -20063.85 Delta V^Pauli GGA-Exchange: 0.548897266335501 14.9363 344.44 1441.13 Delta V^Pauli GGA-Correlation: -0.551304479985914 -15.0018 -345.95 -1447.45 -------------------- ----------- ---------- ----------- Total Pauli Repulsion: 20.010757465874139 544.5204 12556.94 52538.24 (Total Pauli Repulsion = Delta E^Pauli in BB paper) Steric Interaction Pauli Repulsion (Delta E^Pauli): 20.010757465874139 544.5204 12556.94 52538.24 Electrostatic Interaction: -4.892828516216930 -133.1406 -3070.30 -12846.12 (Electrostatic Interaction = Delta V_elstat in the BB paper) -------------------- ----------- ---------- ----------- Total Steric Interaction: 15.117928949657209 411.3798 9486.64 39692.12 (Total Steric Interaction = Delta E^0 in the BB paper) Orbital Interactions A: -20.685494498446996 -562.8809 -12980.35 -54309.76 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -20.685494498446985 -562.8809 -12980.35 -54309.76 Alternative Decomposition Orb.Int. Kinetic: -64.433484282426605 -1753.3243 -40432.63 -169170.09 Coulomb: 40.608119303044433 1105.0031 25481.98 106616.60 XC: 3.139870480935198 85.4402 1970.30 8243.73 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -20.685494498446971 -562.8809 -12980.35 -54309.76 Residu (E=Steric+OrbInt+Res): -0.000004762036563 -0.0001 -0.00 -0.01 Dispersion Energy: -0.114473179868282 -3.1150 -71.83 -300.55 Total Bonding Energy: -5.682043490694621 -154.6163 -3565.54 -14918.20 Summary of Bonding Energy (energy terms are taken from the energy decomposition above) ====================================================================================== Electrostatic Energy: -4.892828516216930 -133.1406 -3070.30 -12846.12 Kinetic Energy: 4.122439243226481 112.1773 2586.87 10823.46 Coulomb (Steric+OrbInt) Energy: -0.292727268296552 -7.9655 -183.69 -768.56 XC Energy: -4.504453769539325 -122.5724 -2826.59 -11826.44 Dispersion Energy: -0.114473179868282 -3.1150 -71.83 -300.55 -------------------- ----------- ---------- ----------- Total Bonding Energy: -5.682043490694610 -154.6163 -3565.54 -14918.20 Correction terms (incorporated in energies above; only for test purposes): 1. Indication of fit-quality: 1st-order fit-correction used in the energy (hartree): -0.0000646019 2. Electrostatic (Fit correction): 0.0000000000 Scaled ZORA energy correction, not included in bonding energy (hartree): -0.0000919984 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: -665.709276316627438 -18114.8711 -417738.92 -1747819.46 Exchange GGA: -43.775009774923944 -1191.1786 -27469.24 -114931.27 Correlation LDA: 0.000000000000000 0.0000 0.00 0.00 Correlation GGA: -14.041172885762240 -382.0798 -8810.97 -36865.09 -------------------- ----------- ---------- ----------- Total XC: -723.525458977313633 -19688.1295 -454019.13 -1899615.82 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: -0.00 0.89 0.07 0.25 0.12 0.00 -0.10 -0.00 -0.00 0.20 2.77 0.51 0.20 0.11 129: 0.06 0.01 0.02 0.24 0.23 0.15 0.00 0.15 0.03 -0.00 0.07 0.06 0.34 2.73 132: 0.00 0.07 -0.00 0.05 0.01 0.15 0.03 -0.00 0.00 0.01 2.86 0.36 0.11 2.89 135: 0.40 -0.00 0.11 0.27 0.04 0.06 0.01 0.00 0.01 0.00 0.31 0.06 0.01 14.43 138: 0.03 0.04 0.01 0.00 0.07 0.00 0.01 0.13 0.07 -0.00 0.15 0.00 0.37 1.33 146: 0.10 0.01 -0.00 0.11 0.44 0.17 0.01 0.10 0.00 0.00 0.10 0.00 0.51 2.47 149: 0.04 0.10 0.00 0.01 0.00 0.05 0.02 0.04 0.03 0.01 2.93 0.31 0.21 5.67 152: 0.22 -0.01 0.04 0.04 0.01 -0.01 0.02 0.08 0.04 -0.00 0.39 0.07 0.20 11.05 155: 0.25 0.01 0.00 0.02 0.32 0.24 -0.00 0.00 0.00 0.00 0.21 0.01 0.04 4.77 163: -0.00 0.02 0.02 -0.02 -0.08 -0.00 0.01 -0.02 -0.00 0.00 0.58 8.58 3.36 0.05 166: 0.00 0.19 -0.00 0.02 0.01 0.32 0.05 0.10 0.10 -0.01 0.24 0.35 3.16 0.13 169: 1.22 -0.00 0.08 -0.00 0.18 -0.00 -0.01 0.23 0.20 -0.00 0.07 0.04 0.55 0.29 172: 0.37 0.03 0.07 0.01 0.13 0.05 -0.00 0.21 0.13 -0.00 0.30 1.02 0.10 0.05 180: 0.02 1.02 0.06 0.50 0.15 -0.00 -0.01 0.01 -0.00 0.16 0.82 0.07 7.02 0.09 183: 0.18 -0.06 0.52 0.10 0.05 0.13 0.13 0.00 -0.01 0.31 0.04 0.63 1.87 0.01 189: 0.23 0.08 0.60 0.45 -0.02 0.21 0.12 0.05 -0.00 0.19 0.04 2.81 2.82 0.06 237: 1.32 -0.00 0.08 -0.00 0.08 0.03 0.00 0.03 -0.00 0.00 0.07 1.35 0.43 -0.02 251: 0.04 0.12 -0.00 0.02 -0.00 0.18 0.04 0.00 0.01 0.00 1.36 0.17 0.04 1.15 254: 0.77 0.00 0.17 0.29 0.03 0.04 0.00 0.02 0.03 0.00 0.16 0.03 0.00 6.80 255: -0.01 0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.00 -1.11 268: 0.07 0.15 0.00 0.01 0.02 0.14 0.03 0.04 0.03 0.01 1.40 0.13 0.10 2.58 271: 0.78 0.01 0.06 0.01 0.14 0.03 0.01 0.07 0.06 0.00 0.17 0.03 0.09 4.40 274: 0.51 0.03 0.04 0.00 0.24 0.21 -0.00 0.02 0.05 0.00 0.08 0.01 0.00 2.55 285: 0.01 0.43 0.00 0.02 0.05 0.69 0.06 0.18 0.14 0.00 0.14 0.20 1.69 0.06 288: 5.30 0.06 0.27 0.03 0.50 0.01 0.00 0.29 0.32 0.00 0.03 0.03 0.18 0.10 291: 1.62 0.12 0.13 -0.00 0.22 0.11 0.01 0.32 0.26 0.00 0.13 0.62 0.14 0.02 302: 0.46 0.06 1.25 0.00 0.28 0.24 0.10 0.01 0.00 0.27 0.01 0.43 1.25 0.02 305: 0.47 0.70 1.33 0.11 0.62 0.32 0.19 0.00 0.01 0.18 0.34 0.24 -0.04 -0.00 308: 0.91 0.31 1.61 0.95 0.00 0.35 0.16 0.06 0.00 0.26 0.02 1.38 1.33 0.04 319: 0.11 0.10 1.13 0.02 0.15 0.02 0.17 0.02 0.00 0.10 0.01 0.07 0.10 0.28 322: 0.35 0.72 1.07 0.14 0.60 0.05 0.22 0.02 0.00 0.02 0.37 0.02 0.02 0.03 325: 1.02 0.70 1.54 0.89 0.04 0.20 0.34 0.00 0.02 0.09 0.17 0.01 0.03 0.08 336: 0.57 20.78 6.70 1.32 2.89 1.55 0.34 0.44 0.38 1.00 6.08 -0.00 0.20 3.17 339: 2.06 0.01 1.73 0.40 23.51 3.53 0.06 0.58 1.23 0.55 0.00 3.39 2.14 2.40 342: 3.04 3.86 2.35 19.60 9.34 11.82 -0.00 1.78 2.08 0.00 1.37 4.90 0.42 0.06 353: 0.75 7.81 8.31 0.08 0.45 1.59 25.57 11.05 6.69 13.55 5.47 0.87 0.74 -0.03 356: 0.66 0.67 0.43 2.55 4.81 3.24 28.76 7.64 10.90 10.23 0.86 1.32 2.07 0.64 359: 0.33 4.61 1.51 7.81 0.03 3.53 0.00 21.25 20.16 0.00 3.92 1.78 2.79 0.34 370: -0.00 22.99 3.83 1.34 0.49 8.85 0.00 0.10 0.81 1.25 2.77 1.00 3.32 1.74 373: 0.05 0.05 0.34 0.89 11.10 16.78 -0.00 0.33 1.09 0.71 1.47 1.22 5.10 0.92 376: 0.08 4.69 4.02 14.43 0.56 22.63 0.01 0.51 1.92 0.08 4.87 0.06 1.85 1.94 387: 0.12 9.10 12.99 0.00 0.45 0.09 13.01 2.18 2.78 30.08 3.86 4.09 1.78 0.16 390: 0.93 2.40 0.08 4.34 10.30 0.10 9.63 6.39 5.25 22.13 0.47 7.44 0.47 0.00 393: 4.58 1.22 0.95 8.92 4.22 2.92 1.16 25.64 26.21 0.12 0.50 0.46 2.74 0.05 401: -0.00 0.26 0.17 0.05 0.06 0.00 0.00 0.00 0.00 -0.00 0.75 0.31 0.51 2.16 404: 0.00 0.19 0.05 0.21 0.02 0.06 0.91 0.18 0.04 0.01 2.75 0.20 0.34 0.83 405: 0.00 0.38 1.28 0.59 0.00 0.03 0.18 0.12 0.06 0.04 0.12 0.09 -0.00 3.63 407: 7.30 0.02 0.11 1.30 0.99 3.96 0.17 5.03 5.89 0.01 3.25 0.86 0.05 0.55 410: 5.03 2.72 11.38 2.49 7.65 0.05 4.60 0.01 0.25 2.58 1.25 0.30 0.04 0.13 413: 0.19 0.56 0.06 1.56 0.33 1.77 0.62 2.03 1.66 0.02 11.21 2.16 0.90 1.45 416: 3.64 1.10 4.72 6.30 -0.00 1.50 3.21 0.02 0.02 1.07 4.83 1.28 3.31 2.25 419: 2.54 2.29 2.49 4.21 0.07 0.49 1.55 0.01 0.05 1.07 7.19 2.10 2.76 9.10 420: 0.03 0.01 0.00 0.03 0.02 0.04 0.25 0.00 0.01 0.07 0.69 0.28 0.42 1.00 425: -0.00 0.03 0.07 0.38 0.04 0.05 0.65 0.08 0.05 0.33 1.44 0.13 0.65 0.01 426: 0.03 0.20 1.29 0.70 0.07 -0.00 0.03 0.25 0.10 0.10 0.03 1.34 2.43 -0.13 427: 0.05 0.58 0.93 0.14 1.33 -0.00 0.03 0.21 0.06 0.00 0.06 1.40 1.41 -0.05 428: 18.38 0.01 0.10 0.21 1.98 2.41 0.00 7.44 6.09 -0.00 0.22 3.01 7.49 0.08 431: 9.17 2.21 11.68 2.53 8.12 3.41 2.48 0.16 0.58 7.87 1.14 0.43 0.81 0.01 434: 5.40 0.90 0.08 2.20 0.13 1.51 0.96 1.33 1.44 0.16 3.83 0.19 21.35 0.70 435: -0.02 0.03 0.01 0.01 0.04 0.12 0.06 0.05 0.02 0.07 0.14 0.01 1.93 0.05 437: 0.61 0.13 4.60 2.99 2.27 1.92 1.25 0.39 0.19 2.25 3.37 16.88 0.14 0.07 438: 0.04 0.01 0.01 0.05 0.03 0.13 0.02 0.01 0.00 0.13 0.24 1.46 0.09 0.04 440: 10.51 1.57 3.18 6.09 0.06 0.39 0.49 0.12 0.49 1.69 4.42 13.80 0.06 0.01 443: 1.06 0.01 0.08 0.04 0.02 0.02 0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.02 461: 1.21 0.00 0.08 0.04 -0.04 0.01 -0.00 -0.04 -0.02 0.00 -0.00 -0.08 -0.17 0.01 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.02 -0.00 0.72 0.06 -0.01 0.70 0.04 -0.01 0.66 0.00 -0.00 0.01 0.04 0.02 0.02 0.01 1.49 0.02 -0.00 0.64 0.02 -0.01 0.66 0.02 -0.01 0.69 0.04 -0.01 0.03 0.02 0.01 0.02 0.01 1.51 0.02 -0.00 0.62 0.01 -0.00 0.67 0.03 -0.01 0.71 0.05 -0.01 0.03 0.01 0.01 0.02 0.01 1.40 0.02 -0.00 0.68 0.02 -0.00 0.69 0.02 -0.00 0.71 0.08 -0.01 0.03 0.01 0.01 0.02 0.02 1.47 0.02 0.00 0.71 0.06 -0.01 0.70 0.05 -0.01 0.66 0.00 -0.00 0.00 0.04 0.01 0.02 0.02 0.97 -0.02 0.00 0.89 -0.00 -0.01 0.84 0.00 -0.01 0.87 0.00 -0.01 0.00 0.01 0.00 0.01 0.01 1.07 -0.01 0.00 0.87 0.01 -0.01 0.87 0.00 -0.01 0.84 0.01 -0.01 0.01 0.02 0.01 0.01 0.02 0.99 -0.02 0.00 0.85 -0.00 -0.01 0.81 0.01 -0.01 0.81 -0.01 -0.01 0.01 0.01 0.00 0.01 0.02 1.88 -0.01 0.00 1.47 -0.01 -0.00 1.46 -0.01 -0.00 1.46 -0.01 -0.00 0.02 0.01 0.01 0.01 0.01 1.89 -0.01 0.00 1.48 -0.01 -0.00 1.47 -0.01 -0.00 1.46 -0.01 -0.00 0.02 0.01 0.01 0.01 0.01 1.89 -0.01 0.00 1.49 -0.01 -0.00 1.49 -0.01 -0.00 1.45 -0.01 -0.00 0.02 0.01 0.01 0.01 0.01 1.89 -0.01 0.00 1.46 -0.01 -0.00 1.47 -0.01 -0.00 1.50 -0.01 0.00 0.00 0.02 0.01 0.01 0.01 1.88 -0.01 0.00 1.45 -0.01 -0.00 1.47 -0.01 -0.00 1.50 -0.01 0.00 0.00 0.02 0.01 0.01 0.01 2.04 -0.01 0.00 1.70 -0.02 0.00 1.70 -0.02 0.00 1.78 -0.01 0.00 0.01 0.01 0.01 0.01 0.01 2.03 -0.01 0.00 1.78 -0.01 0.00 1.81 -0.01 0.00 1.70 -0.01 0.00 0.01 0.01 0.01 0.01 0.01 2.03 -0.01 0.00 1.73 -0.01 0.00 1.70 -0.02 0.00 1.76 -0.02 0.00 0.01 0.01 0.01 0.01 0.01 2.04 -0.00 0.00 1.74 -0.01 -0.00 1.74 -0.01 0.00 1.84 -0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.47 0.06 0.00 0.03 0.03 0.01 1.51 0.02 -0.00 1.63 0.02 -0.00 1.13 -0.00 -0.00 1.41 0.00 -0.00 1.16 -0.01 -0.00 0.51 0.05 -0.00 0.01 0.06 0.03 1.43 0.03 -0.00 1.68 0.01 -0.00 1.07 -0.01 -0.00 1.34 0.01 -0.00 1.27 -0.00 -0.00 1.05 0.01 -0.00 0.02 0.03 0.02 1.05 -0.00 -0.00 0.03 0.02 0.02 1.09 0.01 -0.00 0.03 0.02 0.02 1.06 0.02 -0.01 0.02 0.03 0.03 0.95 -0.16 -0.00 0.03 0.04 0.03 1.07 -0.00 -0.00 0.03 0.02 0.02 1.10 0.00 -0.00 0.03 0.02 0.03 1.08 -0.00 -0.00 0.02 0.03 0.03 List of all MOs, ordered by energy, with the most significant SFO gross populations =================================================================================== Each percentage contribution in the table below corres ponds to the indicated SFO. In general, a SFO may be a linear combination of several Fragment Orbitals on the same, or on symmetry-related Fragments. Only the first 'member' of such a combination is specified here. A full definition of all SFOs is given in an earlier part of the output. The numbering of the SFOs in this table does NOT include the Core Orbitals, and starts from one for each symmetry representation, as in the SFO definition list earlier. E(eV) Occ MO % SFO (first member) E(eV) Occ Fragment ------------------------------------------------------------------------------------- -20.144 2.00 6 A 54.46% 1 S -19.913 2.00 14 Br 39.47% 1 S -19.913 2.00 16 Br 2.33% 1 S -4.246 1.00 19 Ru -2.02% 2 S 2.395 0.00 24 H 1.67% 1 S -4.246 1.00 18 Ru 1.43% 1 S -13.644 2.00 7 C 1.35% 1 S -13.644 2.00 8 C -19.939 2.00 7 A 59.74% 1 S -19.913 2.00 16 Br 37.50% 1 S -19.913 2.00 14 Br 1.05% 1 S -13.644 2.00 7 C -19.876 2.00 8 A 30.62% 1 S -13.644 2.00 7 C 21.88% 1 S -13.644 2.00 8 C 12.28% 1 S -13.644 2.00 6 C 7.38% 1 S -19.913 2.00 14 Br 4.87% 1 S -6.532 1.00 22 H 4.81% 1 S -6.532 1.00 23 H 4.79% 1 S -6.532 1.00 20 H 4.76% 1 S -6.532 1.00 21 H 2.40% 1 S -6.532 1.00 27 H 2.37% 1 S -6.532 1.00 25 H 2.25% 1 S -6.532 1.00 26 H -2.11% 2 S 2.395 0.00 24 H 1.22% 1 P:y -5.259 0.67 6 C -1.04% 2 S 11.729 0.00 7 C -1.03% 2 S 11.729 0.00 8 C -18.858 2.00 9 A 93.42% 1 S -19.913 2.00 17 Br 5.99% 1 S -19.913 2.00 15 Br -18.827 2.00 10 A 93.09% 1 S -19.913 2.00 15 Br 5.94% 1 S -19.913 2.00 17 Br -17.447 2.00 11 A 25.53% 1 S -13.644 2.00 6 C 20.33% 1 S -13.644 2.00 8 C 9.60% 1 S -6.532 1.00 24 H 9.03% 1 S -6.532 1.00 26 H 6.87% 1 S -6.532 1.00 22 H 6.74% 1 S -6.532 1.00 27 H 6.73% 1 S -6.532 1.00 25 H 6.24% 1 S -6.532 1.00 23 H 3.37% 1 P:z -5.259 0.67 7 C -2.83% 2 P:z 4.579 0.00 7 C 2.07% 1 P:y -5.259 0.67 7 C 1.51% 1 S -13.644 2.00 7 C -1.39% 2 P:y 4.579 0.00 7 C -1.19% 2 P:z 4.579 0.00 8 C -15.455 2.00 12 A 20.84% 1 S -13.644 2.00 3 C 16.53% 1 S -13.644 2.00 2 C 8.81% 1 S -23.873 2.00 10 O 7.50% 1 P:z -9.062 1.33 10 O 6.52% 1 S -23.873 2.00 9 O 4.93% 1 P:y -9.062 1.33 10 O 4.84% 1 P:z -9.062 1.33 9 O 4.68% 1 D:yz -5.054 1.40 18 Ru 4.43% 1 S -4.246 1.00 18 Ru 4.12% 1 S -13.644 2.00 1 C 2.92% 1 P:y -9.062 1.33 9 O 2.23% 1 D:xz -5.054 1.40 18 Ru 2.01% 1 P:x -9.062 1.33 9 O 2.01% 1 P:z -5.259 0.67 3 C 1.43% 1 P:z -5.259 0.67 2 C 1.36% 1 S -23.873 2.00 13 O 1.29% 1 P:y -5.259 0.67 3 C 1.13% 1 P:x -9.062 1.33 10 O 1.10% 1 P:x -9.062 1.33 13 O -15.044 2.00 13 A 23.21% 1 S -13.644 2.00 4 C 10.96% 1 S -13.644 2.00 5 C 8.63% 1 S -23.873 2.00 11 O 8.08% 1 P:z -9.062 1.33 11 O 4.93% 1 S -13.644 2.00 7 C 4.38% 1 S -23.873 2.00 12 O 3.95% 1 S -4.246 1.00 19 Ru 3.34% 1 P:x -9.062 1.33 12 O 3.09% 1 P:y -9.062 1.33 12 O 3.09% 1 P:z -5.259 0.67 4 C 2.97% 1 S -13.644 2.00 6 C 2.57% 1 S -6.532 1.00 21 H 2.54% 1 P:y -9.062 1.33 11 O 2.22% 1 S -6.532 1.00 20 H 2.20% 1 S -6.532 1.00 27 H 1.74% 1 D:yz -5.054 1.40 19 Ru 1.69% 1 S -6.532 1.00 25 H 1.66% 1 D:xz -5.054 1.40 19 Ru 1.60% 1 S -6.532 1.00 26 H 1.40% 1 P:x -9.062 1.33 11 O 1.40% 1 S -6.532 1.00 23 H 1.32% 1 P:y -5.259 0.67 5 C -1.24% 1 P:z -0.064 0.00 19 Ru 1.24% 1 P:y -5.259 0.67 4 C -1.10% 1 S -6.532 1.00 24 H -1.03% 1 P:x -0.064 0.00 19 Ru -14.905 2.00 14 A 12.28% 1 S -13.644 2.00 7 C 9.89% 1 S -13.644 2.00 5 C 8.36% 1 S -6.532 1.00 21 H 8.17% 1 S -6.532 1.00 20 H 5.76% 1 S -13.644 2.00 6 C 4.39% 1 S -23.873 2.00 12 O 4.36% 1 S -6.532 1.00 25 H 3.89% 1 S -6.532 1.00 27 H 3.87% 1 S -6.532 1.00 22 H 3.53% 1 P:x -9.062 1.33 12 O 3.12% 1 P:y -9.062 1.33 12 O 2.92% 1 S -13.644 2.00 4 C 2.88% 1 S -13.644 2.00 8 C 2.61% 1 P:y -5.259 0.67 6 C 2.52% 1 S -6.532 1.00 26 H 2.48% 1 P:x -5.259 0.67 8 C 2.48% 1 S -6.532 1.00 23 H 2.40% 1 S -6.532 1.00 24 H 1.55% 1 P:z -5.259 0.67 8 C 1.50% 1 P:x -5.259 0.67 7 C 1.37% 1 P:y -5.259 0.67 7 C 1.27% 1 S -23.873 2.00 11 O 1.25% 1 P:z -9.062 1.33 11 O -1.24% 2 P:x 4.579 0.00 8 C -14.876 2.00 15 A 36.14% 1 S -13.644 2.00 1 C 16.93% 1 S -23.873 2.00 13 O 16.29% 1 P:x -9.062 1.33 13 O 9.40% 1 P:y -9.062 1.33 13 O 4.74% 1 D:xy -5.054 1.40 18 Ru 3.46% 1 S -13.644 2.00 3 C 2.87% 1 P:x -5.259 0.67 1 C 2.74% 1 P:z -9.062 1.33 10 O 2.64% 1 S -23.873 2.00 10 O 1.86% 1 D:z2 -5.054 1.40 18 Ru 1.52% 1 P:y -5.259 0.67 1 C 1.37% 1 P:y -9.062 1.33 10 O -14.821 2.00 16 A 17.35% 1 S -13.644 2.00 2 C 13.81% 1 S -23.873 2.00 9 O 12.41% 1 P:z -9.062 1.33 9 O 10.21% 1 S -13.644 2.00 3 C 9.77% 1 P:z -9.062 1.33 10 O 9.33% 1 S -23.873 2.00 10 O 7.96% 1 P:y -9.062 1.33 9 O 6.39% 1 P:y -9.062 1.33 10 O 4.65% 1 P:x -9.062 1.33 9 O 1.63% 1 P:x -9.062 1.33 10 O 1.36% 1 S -13.644 2.00 1 C -1.25% 1 P:z -0.064 0.00 18 Ru -14.740 2.00 17 A 20.67% 1 S -13.644 2.00 5 C 17.74% 1 S -13.644 2.00 4 C 10.20% 1 S -23.873 2.00 12 O 9.28% 1 P:x -9.062 1.33 12 O 8.06% 1 S -23.873 2.00 11 O 8.06% 1 P:z -9.062 1.33 11 O 6.74% 1 P:y -9.062 1.33 12 O 3.87% 1 D:xy -5.054 1.40 19 Ru 3.12% 1 D:z2 -5.054 1.40 19 Ru 2.08% 1 P:y -9.062 1.33 11 O 1.99% 1 P:x -9.062 1.33 11 O 1.45% 1 P:x -5.259 0.67 5 C 1.26% 1 P:z -5.259 0.67 4 C -1.09% 1 P:y -0.064 0.00 19 Ru 1.06% 1 S -13.644 2.00 7 C -13.156 2.00 18 A 9.13% 1 P:z -9.062 1.33 10 O 9.00% 1 P:z -9.062 1.33 9 O 7.57% 1 D:yz -5.054 1.40 18 Ru 6.93% 1 P:y -9.062 1.33 10 O 6.25% 1 P:z -5.259 0.67 3 C 5.38% 1 P:y -9.062 1.33 9 O 5.22% 1 S -13.644 2.00 3 C 4.51% 1 S -23.873 2.00 9 O 4.46% 1 S -4.246 1.00 18 Ru 4.25% 1 P:z -5.259 0.67 2 C 4.23% 1 S -23.873 2.00 10 O 4.07% 1 S -13.644 2.00 2 C 3.11% 1 P:x -9.062 1.33 9 O 3.09% 1 P:y -5.259 0.67 3 C 3.02% 1 D:xz -5.054 1.40 18 Ru 3.02% 1 P:y -5.259 0.67 2 C 2.13% 1 D:xy -5.054 1.40 18 Ru 1.92% 1 P:x -5.259 0.67 2 C 1.70% 1 P:x -9.062 1.33 10 O 1.54% 2 P:z 4.579 0.00 3 C 1.41% 2 P:z 4.579 0.00 2 C 1.21% 1 D:z2 -5.054 1.40 18 Ru 1.03% 2 P:y 4.579 0.00 3 C -12.645 2.00 19 A 17.78% 1 P:x -9.062 1.33 10 O 13.32% 1 P:y -9.062 1.33 10 O 8.30% 1 P:x -5.259 0.67 3 C 7.94% 1 P:y -5.259 0.67 3 C 4.30% 1 P:x -9.062 1.33 9 O 4.01% 1 P:y -9.062 1.33 9 O 3.97% 1 P:z -9.062 1.33 13 O 3.77% 1 P:x -9.062 1.33 13 O 3.74% 1 P:y -5.259 0.67 1 C 2.69% 1 P:z -5.259 0.67 1 C 2.67% 1 D:x2-y2 -5.054 1.40 18 Ru 2.61% 1 P:z -9.062 1.33 11 O 2.34% 1 P:x -5.259 0.67 2 C 2.13% 1 P:z -9.062 1.33 10 O 1.92% 1 P:y -5.259 0.67 2 C 1.91% 1 D:xz -5.054 1.40 18 Ru 1.55% 1 P:y -5.259 0.67 8 C 1.03% 1 S -6.532 1.00 24 H -12.591 2.00 20 A 16.20% 1 P:z -9.062 1.33 11 O 9.48% 1 P:z -5.259 0.67 4 C 7.46% 1 S -13.644 2.00 4 C 6.05% 1 S -23.873 2.00 11 O 5.37% 1 P:x -9.062 1.33 11 O 4.50% 1 P:y -9.062 1.33 11 O 3.97% 1 D:xz -5.054 1.40 19 Ru 3.38% 1 P:y -5.259 0.67 4 C 2.93% 1 P:y -9.062 1.33 9 O 2.91% 1 D:yz -5.054 1.40 19 Ru 2.80% 2 P:z 4.579 0.00 4 C 2.79% 1 D:z2 -5.054 1.40 19 Ru 2.70% 1 P:x -9.062 1.33 9 O 2.58% 1 S -4.246 1.00 19 Ru 2.29% 1 P:x -9.062 1.33 10 O 1.85% 1 P:x -5.259 0.67 2 C 1.63% 1 P:y -9.062 1.33 13 O 1.28% 2 S 11.729 0.00 4 C 1.26% 1 P:y -5.259 0.67 2 C 1.24% 1 P:y -5.259 0.67 8 C 1.03% 1 P:z -9.062 1.33 13 O -12.552 2.00 21 A 13.50% 1 P:x -9.062 1.33 13 O 11.39% 1 P:y -9.062 1.33 13 O 10.92% 1 P:x -5.259 0.67 1 C 10.49% 1 S -13.644 2.00 1 C 7.75% 1 D:xy -5.054 1.40 18 Ru 5.54% 1 P:x -9.062 1.33 9 O 5.21% 1 S -23.873 2.00 13 O 4.22% 1 P:y -5.259 0.67 1 C 3.69% 1 P:y -9.062 1.33 9 O 3.24% 1 P:x -5.259 0.67 2 C 2.85% 1 D:z2 -5.054 1.40 18 Ru 2.56% 2 P:x 4.579 0.00 1 C 1.91% 1 P:y -5.259 0.67 2 C 1.73% 1 S -4.246 1.00 18 Ru 1.57% 1 P:z -9.062 1.33 11 O 1.50% 2 S 11.729 0.00 1 C 1.44% 2 P:y 4.579 0.00 1 C 1.02% 1 P:x -9.062 1.33 10 O -12.473 2.00 22 A 18.66% 1 P:x -9.062 1.33 12 O 12.21% 1 S -13.644 2.00 5 C 9.81% 1 P:y -5.259 0.67 5 C 9.50% 1 P:y -9.062 1.33 12 O 8.51% 1 D:xy -5.054 1.40 19 Ru 7.73% 1 P:x -5.259 0.67 5 C 5.78% 1 S -23.873 2.00 12 O 3.34% 1 D:z2 -5.054 1.40 19 Ru 2.60% 1 S -4.246 1.00 19 Ru 2.57% 2 P:x 4.579 0.00 5 C 2.28% 2 P:y 4.579 0.00 5 C 1.90% 1 P:x -9.062 1.33 11 O 1.69% 1 P:x -5.259 0.67 4 C 1.62% 2 S 11.729 0.00 5 C 1.45% 1 P:y -5.259 0.67 4 C 1.25% 1 P:y -9.062 1.33 11 O 1.10% 1 P:y -9.062 1.33 9 O -12.459 2.00 23 A 19.13% 1 P:z -9.062 1.33 10 O 13.86% 1 P:y -9.062 1.33 10 O 12.81% 1 P:x -9.062 1.33 10 O 8.29% 1 P:z -5.259 0.67 3 C 7.68% 1 P:z -9.062 1.33 9 O 5.86% 1 P:x -9.062 1.33 9 O 5.68% 1 P:x -5.259 0.67 3 C 5.39% 1 P:y -5.259 0.67 3 C 3.02% 1 P:x -5.259 0.67 2 C 2.95% 1 D:z2 -5.054 1.40 18 Ru 2.79% 1 P:z -5.259 0.67 2 C 1.70% 1 P:y -9.062 1.33 9 O 1.05% 1 P:y -5.259 0.67 2 C -12.335 2.00 24 A 28.30% 1 P:y -9.062 1.33 9 O 10.30% 1 P:z -9.062 1.33 9 O 10.24% 1 P:y -5.259 0.67 2 C 7.90% 1 P:y -9.062 1.33 10 O 5.20% 1 P:x -9.062 1.33 10 O 5.09% 1 P:z -5.259 0.67 2 C 3.88% 1 P:x -9.062 1.33 13 O 2.65% 1 P:y -5.259 0.67 1 C 2.52% 1 D:xy -5.054 1.40 18 Ru 2.40% 1 P:y -5.259 0.67 3 C 2.14% 1 S -13.644 2.00 1 C 1.83% 1 P:x -5.259 0.67 3 C 1.45% 1 P:x -9.062 1.33 9 O 1.44% 1 P:z -9.062 1.33 10 O -12.312 2.00 25 A 24.84% 1 P:x -9.062 1.33 9 O 16.87% 1 P:x -9.062 1.33 10 O 14.92% 1 P:z -9.062 1.33 9 O 9.85% 1 P:x -5.259 0.67 2 C 6.56% 1 P:x -5.259 0.67 3 C 6.14% 1 P:z -5.259 0.67 2 C 5.45% 1 P:z -9.062 1.33 10 O 1.69% 1 P:z -5.259 0.67 3 C 1.01% 1 P:x -5.259 0.67 1 C -12.259 2.00 26 A 19.16% 1 P:z -9.062 1.33 12 O 10.87% 1 P:z -5.259 0.67 5 C 9.27% 1 P:y -9.062 1.33 11 O 8.65% 1 P:x -9.062 1.33 11 O 8.30% 1 P:y -9.062 1.33 12 O 7.33% 1 P:x -5.259 0.67 4 C 5.84% 1 P:x -5.259 0.67 5 C 3.76% 1 P:y -5.259 0.67 4 C 3.18% 1 D:yz -5.054 1.40 19 Ru 1.77% 1 D:x2-y2 -5.054 1.40 19 Ru 1.46% 1 P:x -9.062 1.33 9 O 1.33% 1 P:x -9.062 1.33 12 O 1.25% 1 P:x -5.259 0.67 7 C 1.24% 1 D:xz -5.054 1.40 19 Ru 1.17% 1 P:y -9.062 1.33 10 O 1.16% 1 P:z -5.259 0.67 8 C 1.01% 1 S -13.644 2.00 5 C -12.042 2.00 27 A 33.91% 1 P:z -9.062 1.33 13 O 16.14% 1 P:z -5.259 0.67 1 C 8.43% 1 P:x -9.062 1.33 9 O 7.63% 1 P:y -9.062 1.33 13 O 3.19% 1 P:y -5.259 0.67 1 C 2.52% 1 P:y -5.259 0.67 2 C 2.07% 1 P:y -9.062 1.33 10 O 2.03% 1 P:x -9.062 1.33 13 O 1.74% 1 P:x -9.062 1.33 10 O 1.68% 1 P:x -9.062 1.33 11 O 1.64% 1 S -13.644 2.00 2 C 1.54% 1 S -13.644 2.00 3 C 1.34% 1 P:y -9.062 1.33 9 O 1.26% 1 P:x -5.259 0.67 1 C 1.10% 1 P:x -5.259 0.67 3 C -12.022 2.00 28 A 25.47% 1 P:y -9.062 1.33 13 O 18.06% 1 P:x -9.062 1.33 13 O 17.81% 1 P:z -9.062 1.33 13 O 11.31% 1 P:y -5.259 0.67 1 C 8.75% 1 P:x -5.259 0.67 1 C 8.15% 1 P:z -5.259 0.67 1 C 1.71% 1 D:x2-y2 -5.054 1.40 18 Ru -11.989 2.00 29 A 16.05% 1 P:y -9.062 1.33 12 O 12.92% 1 P:z -9.062 1.33 12 O 10.84% 1 P:x -9.062 1.33 12 O 7.78% 1 P:y -9.062 1.33 11 O 7.47% 1 P:z -9.062 1.33 11 O 6.98% 1 P:y -5.259 0.67 5 C 6.17% 1 P:z -5.259 0.67 5 C 5.75% 1 P:x -5.259 0.67 5 C 5.61% 1 P:x -9.062 1.33 11 O 4.30% 1 P:y -5.259 0.67 4 C 3.19% 1 P:z -5.259 0.67 4 C 3.11% 1 P:x -5.259 0.67 4 C 1.24% 1 D:x2-y2 -5.054 1.40 19 Ru -11.908 2.00 30 A 16.52% 1 P:y -9.062 1.33 11 O 11.38% 1 P:z -9.062 1.33 11 O 9.56% 1 P:x -9.062 1.33 11 O 9.03% 1 P:y -9.062 1.33 12 O 8.41% 1 P:z -9.062 1.33 12 O 6.75% 1 P:y -5.259 0.67 4 C 6.68% 1 P:z -5.259 0.67 4 C 5.99% 1 P:x -9.062 1.33 12 O 4.09% 1 P:x -5.259 0.67 4 C 3.74% 1 P:z -5.259 0.67 5 C 3.53% 1 P:y -5.259 0.67 5 C 3.03% 1 P:x -5.259 0.67 5 C 1.94% 1 D:z2 -5.054 1.40 19 Ru 1.12% 1 D:x2-y2 -5.054 1.40 19 Ru -11.800 2.00 31 A 19.85% 1 P:x -9.062 1.33 11 O 14.44% 1 P:y -9.062 1.33 11 O 8.83% 1 P:x -5.259 0.67 4 C 8.64% 1 P:z -9.062 1.33 12 O 4.62% 1 P:y -5.259 0.67 4 C 4.39% 1 P:x -9.062 1.33 12 O 3.25% 1 P:z -5.259 0.67 5 C 3.12% 1 P:x -5.259 0.67 7 C 2.73% 1 S -6.532 1.00 21 H 2.50% 1 P:z -5.259 0.67 8 C 2.34% 1 P:y -5.259 0.67 5 C 2.22% 1 S -6.532 1.00 22 H 2.10% 1 P:x -5.259 0.67 8 C 2.02% 1 P:z -5.259 0.67 7 C 1.85% 1 S -6.532 1.00 23 H 1.69% 1 S -6.532 1.00 20 H 1.38% 1 P:y -9.062 1.33 12 O 1.25% 1 P:y -5.259 0.67 7 C 1.18% 1 P:x -5.259 0.67 6 C 1.04% 1 S -6.532 1.00 25 H 1.01% 1 S -6.532 1.00 27 H -11.677 2.00 32 A 12.77% 1 P:y -5.259 0.67 8 C 8.32% 1 P:y -5.259 0.67 7 C 7.38% 1 S -6.532 1.00 23 H 6.54% 1 P:z -9.062 1.33 12 O 6.52% 1 P:z -5.259 0.67 6 C 6.37% 1 S -6.532 1.00 20 H 6.22% 1 P:z -5.259 0.67 7 C 4.86% 1 S -6.532 1.00 24 H 3.12% 1 P:y -9.062 1.33 12 O 3.12% 1 P:x -9.062 1.33 11 O 2.55% 1 S -6.532 1.00 27 H 2.36% 1 P:y -9.062 1.33 10 O 2.33% 1 P:x -9.062 1.33 12 O 2.26% 1 S -6.532 1.00 25 H 2.24% 1 P:z -5.259 0.67 5 C 1.92% 1 S -6.532 1.00 21 H 1.80% 1 P:x -5.259 0.67 8 C 1.74% 1 S -6.532 1.00 22 H 1.63% 1 P:x -5.259 0.67 4 C 1.30% 1 P:z -9.062 1.33 13 O 1.17% 1 P:x -5.259 0.67 7 C 1.14% 1 S -6.532 1.00 26 H 1.07% 1 P:x -5.259 0.67 5 C -11.455 2.00 33 A 14.39% 1 S -6.532 1.00 24 H 10.98% 1 P:x -5.259 0.67 7 C 8.04% 1 P:z -5.259 0.67 8 C 7.38% 1 P:y -5.259 0.67 8 C 6.12% 1 P:z -9.062 1.33 12 O 6.10% 1 P:x -5.259 0.67 6 C 4.87% 1 S -6.532 1.00 26 H 4.17% 1 S -6.532 1.00 21 H 3.93% 1 S -6.532 1.00 22 H 3.87% 1 S -13.644 2.00 4 C 2.60% 1 P:z -9.062 1.33 11 O 2.49% 1 P:x -5.259 0.67 8 C 2.36% 1 P:y -5.259 0.67 4 C 2.28% 1 P:y -5.259 0.67 6 C 2.04% 1 P:z -5.259 0.67 6 C 1.71% 1 P:x -9.062 1.33 11 O 1.17% 1 P:z -5.259 0.67 4 C 1.16% 1 S -6.532 1.00 25 H -1.09% 1 P:z -0.064 0.00 19 Ru 1.05% 1 P:z -5.259 0.67 5 C 1.04% 1 P:y -9.062 1.33 12 O -11.173 2.00 34 A 21.78% 1 S -13.644 2.00 2 C 21.72% 1 S -13.644 2.00 3 C 7.71% 1 P:z -5.259 0.67 3 C 6.95% 1 P:z -5.259 0.67 2 C 5.07% 1 P:y -5.259 0.67 3 C 4.11% 1 P:y -5.259 0.67 2 C -3.85% 1 P:z -0.064 0.00 18 Ru 3.66% 1 P:z -9.062 1.33 9 O 3.52% 1 P:y -9.062 1.33 9 O 3.52% 1 P:z -9.062 1.33 10 O 3.01% 1 P:x -5.259 0.67 2 C 3.01% 1 P:z -9.062 1.33 13 O -2.13% 1 P:y -0.064 0.00 18 Ru 1.98% 1 P:y -9.062 1.33 13 O 1.84% 1 P:y -9.062 1.33 10 O 1.65% 1 P:x -9.062 1.33 10 O 1.16% 1 P:x -5.259 0.67 3 C -1.06% 1 P:x -0.064 0.00 18 Ru -10.420 2.00 35 A 10.96% 1 P:x -5.259 0.67 8 C 10.87% 1 P:z -5.259 0.67 7 C 10.08% 1 P:x -5.259 0.67 6 C 8.63% 1 S -6.532 1.00 26 H 7.58% 1 S -6.532 1.00 23 H 6.21% 1 S -6.532 1.00 27 H 5.91% 1 S -6.532 1.00 22 H 5.70% 1 P:y -5.259 0.67 6 C 4.89% 1 P:x -5.259 0.67 7 C 4.40% 1 P:z -5.259 0.67 8 C 3.96% 1 P:y -5.259 0.67 8 C 3.73% 1 S -6.532 1.00 25 H 3.44% 1 S -6.532 1.00 24 H 3.35% 1 P:z -5.259 0.67 6 C 1.34% 1 S -6.532 1.00 20 H 1.12% 2 P:x 4.579 0.00 8 C -9.903 2.00 36 A 12.55% 1 S -6.532 1.00 25 H 12.29% 1 S -6.532 1.00 22 H 9.89% 1 S -6.532 1.00 23 H 9.77% 1 P:x -5.259 0.67 8 C 9.66% 1 P:x -5.259 0.67 6 C 9.13% 1 S -6.532 1.00 27 H 9.07% 1 P:z -5.259 0.67 6 C 6.80% 1 P:z -5.259 0.67 8 C 4.09% 1 P:y -5.259 0.67 8 C 3.74% 1 P:y -5.259 0.67 6 C 1.35% 1 P:y -5.259 0.67 7 C 1.06% 1 S -6.532 1.00 20 H -9.547 2.00 37 A 12.49% 1 P:x -7.718 1.67 14 Br 10.94% 1 P:x -7.718 1.67 16 Br 10.74% 1 P:z -7.718 1.67 16 Br 10.07% 1 P:z -7.718 1.67 14 Br 9.38% 1 D:yz -5.054 1.40 18 Ru 9.15% 1 D:yz -5.054 1.40 19 Ru 4.17% 1 P:y -7.718 1.67 14 Br 3.43% 1 D:x2-y2 -5.054 1.40 18 Ru 3.32% 1 D:x2-y2 -5.054 1.40 19 Ru 3.30% 1 S -4.246 1.00 19 Ru 3.17% 1 P:y -7.718 1.67 16 Br 2.72% 1 P:x -7.718 1.67 17 Br 2.56% 1 S -4.246 1.00 18 Ru 1.89% 1 P:x -7.718 1.67 15 Br 1.48% 1 D:xy -5.054 1.40 19 Ru 1.14% 1 P:z -7.718 1.67 15 Br -9.448 2.00 38 A 12.82% 1 P:y -7.718 1.67 14 Br 12.37% 1 P:y -7.718 1.67 16 Br 9.10% 1 P:z -7.718 1.67 16 Br 7.80% 1 P:z -7.718 1.67 14 Br 7.28% 1 D:xz -5.054 1.40 18 Ru 6.68% 1 D:xz -5.054 1.40 19 Ru 6.24% 1 P:y -7.718 1.67 17 Br 4.31% 1 P:z -7.718 1.67 15 Br 4.08% 1 P:y -7.718 1.67 15 Br 3.96% 1 D:yz -5.054 1.40 18 Ru 3.84% 1 S -4.246 1.00 18 Ru 3.69% 1 S -4.246 1.00 19 Ru 3.65% 1 D:xy -5.054 1.40 19 Ru 2.52% 1 D:yz -5.054 1.40 19 Ru 2.25% 1 P:z -7.718 1.67 17 Br 2.16% 1 D:xy -5.054 1.40 18 Ru 1.29% 1 P:x -7.718 1.67 17 Br -9.148 2.00 39 A 15.76% 1 P:y -7.718 1.67 16 Br 9.44% 1 P:y -7.718 1.67 14 Br 8.98% 1 P:x -7.718 1.67 14 Br 6.18% 1 P:x -7.718 1.67 16 Br 5.83% 1 P:y -5.259 0.67 6 C 5.22% 1 D:xz -5.054 1.40 19 Ru 5.07% 1 P:y -5.259 0.67 7 C 3.69% 1 D:xy -5.054 1.40 19 Ru 3.40% 1 S -6.532 1.00 24 H 2.69% 1 P:z -5.259 0.67 6 C 2.53% 1 S -6.532 1.00 26 H 2.30% 1 D:xy -5.054 1.40 18 Ru 2.21% 1 P:z -5.259 0.67 7 C 2.13% 1 D:z2 -5.054 1.40 18 Ru 1.82% 1 D:xz -5.054 1.40 18 Ru 1.53% 1 P:z -7.718 1.67 14 Br 1.49% 1 S -13.644 2.00 1 C 1.47% 1 P:z -5.259 0.67 8 C 1.46% 1 S -13.644 2.00 5 C 1.08% 1 P:x -7.718 1.67 17 Br -8.947 2.00 40 A 9.91% 1 P:x -7.718 1.67 16 Br 7.23% 1 P:y -5.259 0.67 6 C 6.98% 1 P:y -5.259 0.67 7 C 6.75% 1 P:x -7.718 1.67 14 Br 6.74% 1 P:y -7.718 1.67 14 Br 6.67% 1 S -6.532 1.00 26 H 6.12% 1 P:z -5.259 0.67 6 C 4.69% 1 S -6.532 1.00 24 H 4.58% 1 D:x2-y2 -5.054 1.40 19 Ru 3.93% 1 P:z -5.259 0.67 7 C 3.16% 1 P:z -7.718 1.67 16 Br 2.98% 1 D:xz -5.054 1.40 18 Ru 2.88% 1 D:xy -5.054 1.40 18 Ru 2.64% 1 P:z -5.259 0.67 8 C 1.21% 2 P:y 4.579 0.00 7 C 1.10% 1 D:z2 -5.054 1.40 19 Ru 1.09% 1 D:xy -5.054 1.40 19 Ru -8.779 2.00 41 A 10.91% 1 S -6.532 1.00 26 H 10.08% 1 P:x -5.259 0.67 6 C 8.92% 1 P:x -5.259 0.67 7 C 7.38% 1 S -6.532 1.00 20 H 7.35% 1 S -6.532 1.00 27 H 6.91% 1 P:x -5.259 0.67 8 C 5.71% 1 P:y -5.259 0.67 6 C 5.52% 1 P:y -5.259 0.67 7 C 5.45% 1 S -6.532 1.00 21 H 5.07% 1 S -6.532 1.00 25 H 4.51% 1 P:z -5.259 0.67 8 C 2.36% 1 P:z -5.259 0.67 6 C 2.20% 1 S -6.532 1.00 22 H 2.07% 1 S -6.532 1.00 23 H 1.81% 1 P:z -5.259 0.67 7 C 1.78% 2 P:x 4.579 0.00 7 C -8.584 2.00 42 A 16.31% 1 D:x2-y2 -5.054 1.40 18 Ru 11.82% 1 D:xz -5.054 1.40 18 Ru 8.81% 1 P:z -7.718 1.67 14 Br 5.74% 1 D:yz -5.054 1.40 18 Ru 4.86% 1 D:z2 -5.054 1.40 19 Ru 4.19% 1 P:y -7.718 1.67 14 Br 4.08% 1 P:x -7.718 1.67 14 Br 3.49% 1 S -6.532 1.00 21 H 2.52% 1 P:z -9.062 1.33 13 O 2.22% 1 D:xy -5.054 1.40 19 Ru 2.12% 1 D:xy -5.054 1.40 18 Ru 2.10% 1 S -6.532 1.00 25 H 1.98% 1 P:x -9.062 1.33 10 O 1.88% 1 P:x -9.062 1.33 9 O 1.88% 1 P:y -9.062 1.33 13 O 1.85% 1 S -6.532 1.00 22 H 1.74% 1 P:z -5.259 0.67 6 C 1.61% 1 P:x -5.259 0.67 7 C 1.48% 1 P:y -9.062 1.33 10 O 1.39% 1 P:z -5.259 0.67 7 C 1.24% 1 P:z -7.718 1.67 17 Br 1.18% 1 P:y -9.062 1.33 9 O 1.04% 1 D:z2 -5.054 1.40 18 Ru 1.03% 1 S -6.532 1.00 24 H -8.507 2.00 43 A 9.35% 1 P:y -7.718 1.67 16 Br 8.83% 1 D:x2-y2 -5.054 1.40 19 Ru 7.56% 1 P:z -7.718 1.67 16 Br 6.68% 1 D:z2 -5.054 1.40 18 Ru 6.53% 1 D:xy -5.054 1.40 18 Ru 4.68% 1 P:z -5.259 0.67 7 C 4.37% 1 P:z -5.259 0.67 6 C 3.82% 1 S -6.532 1.00 21 H 3.29% 1 D:xz -5.054 1.40 18 Ru 3.28% 1 P:x -7.718 1.67 14 Br 2.91% 1 D:yz -5.054 1.40 18 Ru 2.77% 1 S -6.532 1.00 25 H 2.69% 1 S -6.532 1.00 20 H 2.63% 1 D:xz -5.054 1.40 19 Ru 2.42% 1 S -6.532 1.00 27 H 1.74% 1 P:z -7.718 1.67 15 Br 1.38% 1 P:x -9.062 1.33 10 O 1.37% 1 P:z -5.259 0.67 8 C 1.32% 1 P:x -7.718 1.67 17 Br 1.30% 1 P:z -7.718 1.67 14 Br 1.24% 1 S -6.532 1.00 26 H 1.09% 1 P:x -9.062 1.33 11 O 1.02% 1 P:x -9.062 1.33 12 O 1.01% 1 P:x -5.259 0.67 7 C -8.471 2.00 44 A 14.28% 1 D:z2 -5.054 1.40 18 Ru 6.45% 1 S -6.532 1.00 20 H 5.69% 1 P:x -7.718 1.67 16 Br 5.66% 1 S -6.532 1.00 21 H 4.60% 1 P:z -7.718 1.67 16 Br 4.18% 1 P:y -5.259 0.67 7 C 4.06% 1 S -6.532 1.00 27 H 4.06% 1 S -6.532 1.00 25 H 3.93% 1 D:yz -5.054 1.40 19 Ru 3.20% 1 P:y -5.259 0.67 6 C 3.16% 1 P:x -5.259 0.67 7 C 2.41% 1 P:x -7.718 1.67 14 Br 2.35% 1 S -6.532 1.00 23 H 2.25% 1 D:xz -5.054 1.40 19 Ru 2.23% 1 P:x -5.259 0.67 6 C 1.90% 1 D:yz -5.054 1.40 18 Ru 1.72% 1 P:x -7.718 1.67 15 Br 1.46% 1 S -6.532 1.00 22 H 1.37% 1 P:x -7.718 1.67 17 Br 1.31% 1 D:xy -5.054 1.40 18 Ru 1.28% 1 P:y -5.259 0.67 8 C 1.23% 1 P:y -9.062 1.33 10 O 1.23% 1 P:z -7.718 1.67 17 Br 1.22% 1 P:z -9.062 1.33 12 O 1.12% 1 P:y -7.718 1.67 16 Br -8.412 2.00 45 A 12.30% 1 D:x2-y2 -5.054 1.40 18 Ru 10.98% 1 P:x -7.718 1.67 16 Br 8.29% 1 P:x -7.718 1.67 14 Br 5.14% 1 D:yz -5.054 1.40 19 Ru 4.87% 1 P:x -7.718 1.67 15 Br 4.73% 1 P:y -7.718 1.67 14 Br 4.70% 1 P:x -7.718 1.67 17 Br 4.10% 1 P:y -7.718 1.67 16 Br 3.91% 1 S -6.532 1.00 21 H 3.20% 1 S -6.532 1.00 20 H 2.80% 1 D:x2-y2 -5.054 1.40 19 Ru 2.38% 1 S -6.532 1.00 25 H 1.92% 1 S -6.532 1.00 27 H 1.82% 1 P:x -5.259 0.67 7 C 1.66% 1 P:z -7.718 1.67 15 Br 1.55% 1 D:yz -5.054 1.40 18 Ru 1.51% 1 P:x -9.062 1.33 13 O 1.37% 1 S -6.532 1.00 22 H 1.37% 1 S -13.644 2.00 5 C 1.34% 1 P:z -5.259 0.67 7 C 1.16% 1 S -6.532 1.00 23 H 1.13% 1 P:y -5.259 0.67 7 C 1.12% 1 P:x -5.259 0.67 6 C 1.08% 1 S -13.644 2.00 1 C -8.216 2.00 46 A 17.77% 1 P:y -7.718 1.67 17 Br 13.44% 1 P:y -7.718 1.67 15 Br 12.76% 1 P:z -7.718 1.67 15 Br 6.39% 1 D:xz -5.054 1.40 18 Ru 6.24% 1 D:xz -5.054 1.40 19 Ru 5.31% 1 P:z -7.718 1.67 17 Br 4.85% 1 P:y -7.718 1.67 16 Br 4.36% 1 P:y -7.718 1.67 14 Br 3.42% 1 D:x2-y2 -5.054 1.40 18 Ru 2.83% 1 P:x -7.718 1.67 17 Br 2.49% 1 P:z -7.718 1.67 16 Br 2.44% 1 P:z -7.718 1.67 14 Br 2.22% 1 D:x2-y2 -5.054 1.40 19 Ru 1.89% 1 P:x -7.718 1.67 15 Br 1.62% 1 S -4.246 1.00 18 Ru 1.44% 1 S -4.246 1.00 19 Ru 1.28% 1 P:x -0.064 0.00 18 Ru 1.09% 1 D:xy -5.054 1.40 19 Ru 1.04% 1 P:z -0.064 0.00 18 Ru -8.089 2.00 47 A 14.73% 1 D:xz -5.054 1.40 19 Ru 13.78% 1 D:z2 -5.054 1.40 18 Ru 10.57% 1 D:z2 -5.054 1.40 19 Ru 8.41% 1 D:xy -5.054 1.40 18 Ru 7.60% 1 D:x2-y2 -5.054 1.40 19 Ru 5.23% 1 P:x -9.062 1.33 11 O 4.70% 1 D:xy -5.054 1.40 19 Ru 4.05% 1 D:yz -5.054 1.40 19 Ru 3.89% 1 D:xz -5.054 1.40 18 Ru 2.63% 1 P:z -7.718 1.67 17 Br 2.38% 1 P:z -9.062 1.33 12 O 2.05% 1 P:z -7.718 1.67 15 Br 1.32% 1 D:yz -5.054 1.40 18 Ru 1.32% 1 P:x -9.062 1.33 10 O 1.22% 1 P:y -7.718 1.67 15 Br 1.16% 1 P:x -9.062 1.33 9 O 1.10% 1 P:y -7.718 1.67 14 Br -8.008 2.00 48 A 18.38% 1 D:z2 -5.054 1.40 19 Ru 10.51% 1 D:yz -5.054 1.40 19 Ru 9.17% 1 D:x2-y2 -5.054 1.40 19 Ru 7.30% 1 D:z2 -5.054 1.40 18 Ru 5.40% 1 D:xy -5.054 1.40 19 Ru 5.30% 1 P:y -9.062 1.33 11 O 5.03% 1 D:x2-y2 -5.054 1.40 18 Ru 4.58% 1 P:z -7.718 1.67 17 Br 3.64% 1 D:xz -5.054 1.40 18 Ru 3.04% 1 P:z -7.718 1.67 14 Br 2.54% 1 D:yz -5.054 1.40 18 Ru 2.06% 1 P:y -7.718 1.67 14 Br 1.62% 1 P:z -9.062 1.33 11 O 1.32% 1 P:y -5.259 0.67 8 C 1.22% 1 P:y -5.259 0.67 4 C 1.21% 1 S -6.532 1.00 23 H 1.06% 1 S -6.532 1.00 20 H 1.02% 1 P:z -9.062 1.33 13 O -7.612 2.00 49 A 22.99% 1 P:x -7.718 1.67 16 Br 20.78% 1 P:x -7.718 1.67 14 Br 9.10% 1 P:x -7.718 1.67 17 Br 7.81% 1 P:x -7.718 1.67 15 Br 4.69% 1 P:z -7.718 1.67 16 Br 4.61% 1 P:z -7.718 1.67 15 Br 3.86% 1 P:z -7.718 1.67 14 Br 2.72% 1 D:x2-y2 -5.054 1.40 18 Ru 2.40% 1 P:y -7.718 1.67 17 Br 2.29% 1 D:yz -5.054 1.40 18 Ru 2.21% 1 D:x2-y2 -5.054 1.40 19 Ru 1.57% 1 D:yz -5.054 1.40 19 Ru 1.22% 1 P:z -7.718 1.67 17 Br 1.10% 1 D:xz -5.054 1.40 18 Ru 1.02% 1 S -13.644 2.00 5 C -7.573 2.00 50 A 12.99% 1 P:x -7.718 1.67 17 Br 11.68% 1 D:x2-y2 -5.054 1.40 19 Ru 11.38% 1 D:x2-y2 -5.054 1.40 18 Ru 8.31% 1 P:x -7.718 1.67 15 Br 6.70% 1 P:x -7.718 1.67 14 Br 4.72% 1 D:xz -5.054 1.40 18 Ru 4.60% 1 D:xz -5.054 1.40 19 Ru 4.02% 1 P:z -7.718 1.67 16 Br 3.83% 1 P:x -7.718 1.67 16 Br 3.18% 1 D:yz -5.054 1.40 19 Ru 2.49% 1 D:yz -5.054 1.40 18 Ru 2.35% 1 P:z -7.718 1.67 14 Br 1.73% 1 P:y -7.718 1.67 14 Br 1.61% 1 P:z -9.062 1.33 12 O 1.54% 1 P:z -9.062 1.33 13 O 1.51% 1 P:z -7.718 1.67 15 Br 1.33% 1 P:y -9.062 1.33 12 O 1.29% 1 P:y -0.064 0.00 19 Ru 1.28% 1 P:y -0.064 0.00 18 Ru 1.25% 1 P:x -9.062 1.33 12 O 1.13% 1 P:x -9.062 1.33 13 O 1.07% 1 P:y -9.062 1.33 13 O -7.195 2.00 51 A 19.60% 1 P:z -7.718 1.67 14 Br 14.43% 1 P:z -7.718 1.67 16 Br 8.92% 1 P:z -7.718 1.67 17 Br 7.81% 1 P:z -7.718 1.67 15 Br 6.30% 1 D:xz -5.054 1.40 18 Ru 6.09% 1 D:yz -5.054 1.40 19 Ru 4.34% 1 P:y -7.718 1.67 17 Br 4.21% 1 D:yz -5.054 1.40 18 Ru 2.99% 1 D:xz -5.054 1.40 19 Ru 2.55% 1 P:y -7.718 1.67 15 Br 2.53% 1 D:x2-y2 -5.054 1.40 19 Ru 2.49% 1 D:x2-y2 -5.054 1.40 18 Ru 2.20% 1 D:xy -5.054 1.40 19 Ru 1.56% 1 D:xy -5.054 1.40 18 Ru 1.34% 1 P:x -7.718 1.67 16 Br 1.32% 1 P:x -7.718 1.67 14 Br 1.30% 1 D:z2 -5.054 1.40 18 Ru -7.119 2.00 52 A 23.51% 1 P:y -7.718 1.67 14 Br 11.10% 1 P:y -7.718 1.67 16 Br 10.30% 1 P:y -7.718 1.67 17 Br 9.34% 1 P:z -7.718 1.67 14 Br 8.12% 1 D:x2-y2 -5.054 1.40 19 Ru 7.65% 1 D:x2-y2 -5.054 1.40 18 Ru 4.81% 1 P:y -7.718 1.67 15 Br 4.22% 1 P:z -7.718 1.67 17 Br 2.89% 1 P:x -7.718 1.67 14 Br 2.27% 1 D:xz -5.054 1.40 19 Ru 1.98% 1 D:z2 -5.054 1.40 19 Ru 1.33% 1 P:z -0.064 0.00 19 Ru -6.991 2.00 53 A 22.63% 1 P:z -7.718 1.67 16 Br 16.78% 1 P:y -7.718 1.67 16 Br 11.82% 1 P:z -7.718 1.67 14 Br 8.85% 1 P:x -7.718 1.67 16 Br 3.96% 1 D:z2 -5.054 1.40 18 Ru 3.53% 1 P:z -7.718 1.67 15 Br 3.53% 1 P:y -7.718 1.67 14 Br 3.41% 1 D:x2-y2 -5.054 1.40 19 Ru 3.24% 1 P:y -7.718 1.67 15 Br 2.92% 1 P:z -7.718 1.67 17 Br 2.41% 1 D:z2 -5.054 1.40 19 Ru 1.92% 1 D:xz -5.054 1.40 19 Ru 1.77% 1 D:xy -5.054 1.40 18 Ru 1.59% 1 P:x -7.718 1.67 15 Br 1.55% 1 P:x -7.718 1.67 14 Br 1.51% 1 D:xy -5.054 1.40 19 Ru 1.50% 1 D:xz -5.054 1.40 18 Ru -6.198 2.00 54 A 28.76% 1 P:y -7.718 1.67 15 Br 25.57% 1 P:x -7.718 1.67 15 Br 13.01% 1 P:x -7.718 1.67 17 Br 9.63% 1 P:y -7.718 1.67 17 Br 4.60% 1 D:x2-y2 -5.054 1.40 18 Ru 3.21% 1 D:xz -5.054 1.40 18 Ru 2.48% 1 D:x2-y2 -5.054 1.40 19 Ru 1.55% 1 D:yz -5.054 1.40 18 Ru 1.25% 1 D:xz -5.054 1.40 19 Ru 1.16% 1 P:z -7.718 1.67 17 Br -6.164 2.00 55 A 25.64% 1 P:z -7.718 1.67 17 Br 21.25% 1 P:z -7.718 1.67 15 Br 11.05% 1 P:x -7.718 1.67 15 Br 7.64% 1 P:y -7.718 1.67 15 Br 7.44% 1 D:z2 -5.054 1.40 19 Ru 6.39% 1 P:y -7.718 1.67 17 Br 5.03% 1 D:z2 -5.054 1.40 18 Ru 2.18% 1 P:x -7.718 1.67 17 Br 2.03% 1 D:xy -5.054 1.40 18 Ru 1.78% 1 P:z -7.718 1.67 14 Br 1.33% 1 D:xy -5.054 1.40 19 Ru -6.106 2.00 56 A 26.21% 1 P:z -7.718 1.67 17 Br 20.16% 1 P:z -7.718 1.67 15 Br 10.90% 1 P:y -7.718 1.67 15 Br 6.69% 1 P:x -7.718 1.67 15 Br 6.09% 1 D:z2 -5.054 1.40 19 Ru 5.89% 1 D:z2 -5.054 1.40 18 Ru 5.25% 1 P:y -7.718 1.67 17 Br 2.78% 1 P:x -7.718 1.67 17 Br 2.08% 1 P:z -7.718 1.67 14 Br 1.92% 1 P:z -7.718 1.67 16 Br 1.66% 1 D:xy -5.054 1.40 18 Ru 1.44% 1 D:xy -5.054 1.40 19 Ru 1.23% 1 P:y -7.718 1.67 14 Br 1.09% 1 P:y -7.718 1.67 16 Br -6.070 2.00 57 A 30.08% 1 P:x -7.718 1.67 17 Br 22.13% 1 P:y -7.718 1.67 17 Br 13.55% 1 P:x -7.718 1.67 15 Br 10.23% 1 P:y -7.718 1.67 15 Br 7.87% 1 D:x2-y2 -5.054 1.40 19 Ru 2.58% 1 D:x2-y2 -5.054 1.40 18 Ru 2.25% 1 D:xz -5.054 1.40 19 Ru 1.69% 1 D:yz -5.054 1.40 19 Ru 1.25% 1 P:x -7.718 1.67 16 Br 1.07% 1 D:yz -5.054 1.40 18 Ru 1.07% 1 D:xz -5.054 1.40 18 Ru 1.00% 1 P:x -7.718 1.67 14 Br -4.201 0.00 58 A 11.21% 1 D:xy -5.054 1.40 18 Ru 7.19% 1 D:yz -5.054 1.40 18 Ru 6.08% 1 P:x -7.718 1.67 14 Br 5.47% 1 P:x -7.718 1.67 15 Br 4.87% 1 P:z -7.718 1.67 16 Br 4.83% 1 D:xz -5.054 1.40 18 Ru 4.42% 1 D:yz -5.054 1.40 19 Ru 3.92% 1 P:z -7.718 1.67 15 Br 3.86% 1 P:x -7.718 1.67 17 Br 3.83% 1 D:xy -5.054 1.40 19 Ru 3.37% 1 D:xz -5.054 1.40 19 Ru 3.25% 1 D:z2 -5.054 1.40 18 Ru 2.93% 1 P:x -5.259 0.67 3 C 2.86% 1 P:x -5.259 0.67 2 C 2.77% 1 S -13.644 2.00 1 C 2.77% 1 P:x -7.718 1.67 16 Br 2.75% 1 P:x -0.064 0.00 18 Ru 1.47% 1 P:y -7.718 1.67 16 Br 1.44% 1 P:x -0.064 0.00 19 Ru 1.40% 1 P:x -9.062 1.33 10 O 1.37% 1 P:z -7.718 1.67 14 Br 1.36% 1 P:x -9.062 1.33 9 O 1.25% 1 D:x2-y2 -5.054 1.40 18 Ru 1.14% 1 D:x2-y2 -5.054 1.40 19 Ru -4.046 0.00 59 A 16.88% 1 D:xz -5.054 1.40 19 Ru 13.80% 1 D:yz -5.054 1.40 19 Ru 8.58% 1 S -13.644 2.00 4 C 7.44% 1 P:y -7.718 1.67 17 Br 4.90% 1 P:z -7.718 1.67 14 Br 4.09% 1 P:x -7.718 1.67 17 Br 3.39% 1 P:y -7.718 1.67 14 Br 3.01% 1 D:z2 -5.054 1.40 19 Ru 2.81% 1 P:z -5.259 0.67 5 C 2.16% 1 D:xy -5.054 1.40 18 Ru 2.10% 1 D:yz -5.054 1.40 18 Ru 1.78% 1 P:z -7.718 1.67 15 Br 1.46% 2 D:xz 5.217 0.00 19 Ru 1.40% 1 P:z -0.064 0.00 19 Ru 1.38% 1 P:z -9.062 1.33 12 O 1.35% 1 P:y -5.259 0.67 8 C 1.34% 1 P:y -0.064 0.00 19 Ru 1.32% 1 P:y -7.718 1.67 15 Br 1.28% 1 D:xz -5.054 1.40 18 Ru 1.22% 1 P:y -7.718 1.67 16 Br 1.02% 1 P:z -5.259 0.67 4 C -3.650 0.00 60 A 21.35% 1 D:xy -5.054 1.40 19 Ru 7.49% 1 D:z2 -5.054 1.40 19 Ru 7.02% 1 S -13.644 2.00 5 C 5.10% 1 P:y -7.718 1.67 16 Br 3.36% 1 S -13.644 2.00 4 C 3.32% 1 P:x -7.718 1.67 16 Br 3.31% 1 D:xz -5.054 1.40 18 Ru 3.16% 1 P:x -5.259 0.67 4 C 2.82% 1 P:z -5.259 0.67 5 C 2.79% 1 P:z -7.718 1.67 15 Br 2.76% 1 D:yz -5.054 1.40 18 Ru 2.74% 1 P:z -7.718 1.67 17 Br 2.43% 1 P:y -0.064 0.00 19 Ru 2.14% 1 P:y -7.718 1.67 14 Br 2.07% 1 P:y -7.718 1.67 15 Br 1.93% 2 D:xy 5.217 0.00 19 Ru 1.87% 1 P:x -5.259 0.67 5 C 1.85% 1 P:z -7.718 1.67 16 Br 1.78% 1 P:x -7.718 1.67 17 Br 1.69% 1 P:x -9.062 1.33 11 O 1.41% 1 P:z -0.064 0.00 19 Ru 1.33% 1 P:z -9.062 1.33 12 O 1.25% 1 P:x -9.062 1.33 12 O -3.475 0.00 61 A 14.43% 1 P:y -5.259 0.67 2 C 11.05% 1 P:y -5.259 0.67 3 C 9.10% 1 D:yz -5.054 1.40 18 Ru 6.80% 1 P:y -9.062 1.33 9 O 5.67% 1 P:x -5.259 0.67 3 C 4.77% 1 P:z -5.259 0.67 3 C 4.40% 1 P:y -9.062 1.33 10 O 3.63% 1 P:y -0.064 0.00 18 Ru 3.17% 1 P:x -7.718 1.67 14 Br 2.89% 1 P:x -5.259 0.67 2 C 2.73% 1 S -13.644 2.00 2 C 2.58% 1 P:x -9.062 1.33 10 O 2.55% 1 P:z -9.062 1.33 10 O 2.47% 1 S -13.644 2.00 3 C 2.40% 1 P:y -7.718 1.67 14 Br 2.25% 1 D:xz -5.054 1.40 18 Ru 2.16% 1 S -4.246 1.00 18 Ru 1.94% 1 P:z -7.718 1.67 16 Br 1.74% 1 P:x -7.718 1.67 16 Br 1.45% 1 D:xy -5.054 1.40 18 Ru 1.33% 1 P:z -5.259 0.67 2 C 1.15% 1 P:x -9.062 1.33 9 O -1.11% 2 P:y 9.417 0.00 9 O 1.00% 2 D:yz 5.217 0.00 18 Ru -3.248 0.00 62 A 14.84% 1 P:x -5.259 0.67 3 C 12.25% 1 P:z -5.259 0.67 2 C 10.79% 1 P:x -5.259 0.67 2 C 8.36% 1 P:z -5.259 0.67 3 C 6.35% 1 P:x -9.062 1.33 10 O 5.45% 1 P:z -9.062 1.33 9 O 4.54% 1 P:x -9.062 1.33 9 O 4.38% 1 P:y -5.259 0.67 3 C 3.46% 1 P:z -7.718 1.67 15 Br 3.37% 1 P:z -9.062 1.33 10 O 2.34% 1 P:y -7.718 1.67 15 Br 2.13% 1 P:y -5.259 0.67 2 C 2.07% 1 D:xy -5.054 1.40 19 Ru 2.06% 1 P:z -0.064 0.00 18 Ru 1.99% 1 P:x -0.064 0.00 18 Ru 1.90% 1 P:y -9.062 1.33 10 O 1.87% 1 D:xz -5.054 1.40 18 Ru 1.62% 1 P:x -7.718 1.67 15 Br 1.20% 1 D:yz -5.054 1.40 18 Ru 1.14% 1 P:z -5.259 0.67 1 C -2.581 0.00 63 A 12.51% 1 D:xy -5.054 1.40 18 Ru 10.93% 1 S -13.644 2.00 1 C 8.41% 1 P:x -5.259 0.67 3 C 7.48% 1 P:x -5.259 0.67 2 C 5.49% 1 D:z2 -5.054 1.40 18 Ru 4.47% 1 P:y -5.259 0.67 3 C 4.43% 1 D:yz -5.054 1.40 18 Ru 3.95% 1 S -13.644 2.00 2 C 3.90% 1 P:x -9.062 1.33 9 O 3.84% 1 S -13.644 2.00 3 C 3.51% 1 P:y -5.259 0.67 2 C 2.88% 1 P:x -9.062 1.33 10 O 2.56% 1 P:y -9.062 1.33 10 O 2.50% 2 D:yz 5.217 0.00 18 Ru 2.46% 2 D:xy 5.217 0.00 18 Ru 1.82% 1 D:xz -5.054 1.40 18 Ru 1.75% 1 D:x2-y2 -5.054 1.40 18 Ru 1.23% 2 D:z2 5.217 0.00 18 Ru 1.15% 1 P:x -7.718 1.67 14 Br 1.08% 2 D:xz 5.217 0.00 18 Ru -2.459 0.00 64 A 16.01% 1 P:y -5.259 0.67 4 C 12.50% 1 P:z -5.259 0.67 5 C 8.23% 1 P:y -5.259 0.67 5 C 7.70% 1 P:z -5.259 0.67 4 C 6.67% 1 P:y -9.062 1.33 11 O 6.40% 1 P:x -5.259 0.67 5 C 4.94% 1 P:z -9.062 1.33 12 O 3.42% 1 P:y -0.064 0.00 19 Ru 3.30% 1 P:y -9.062 1.33 12 O 3.24% 1 P:z -9.062 1.33 11 O 2.89% 1 D:yz -5.054 1.40 19 Ru 2.75% 1 P:z -0.064 0.00 19 Ru 2.63% 1 P:x -9.062 1.33 12 O 2.57% 1 D:z2 -5.054 1.40 19 Ru 2.22% 1 P:x -5.259 0.67 4 C 2.20% 1 D:xy -5.054 1.40 19 Ru 1.63% 1 P:y -7.718 1.67 14 Br 1.26% 1 P:x -7.718 1.67 17 Br 1.21% 1 D:x2-y2 -5.054 1.40 19 Ru 1.15% 1 D:xz -5.054 1.40 19 Ru 1.07% 1 D:xy -5.054 1.40 18 Ru -1.05% 2 P:y 9.417 0.00 11 O -2.339 0.00 65 A 34.39% 1 P:z -5.259 0.67 1 C 21.83% 1 P:y -5.259 0.67 1 C 13.82% 1 P:z -9.062 1.33 13 O 8.82% 1 P:y -9.062 1.33 13 O 8.68% 1 P:x -5.259 0.67 1 C 3.50% 1 P:x -9.062 1.33 13 O 2.29% 1 D:x2-y2 -5.054 1.40 18 Ru -2.12% 2 P:z 9.417 0.00 13 O 1.85% 1 D:xz -5.054 1.40 18 Ru -1.33% 2 P:y 9.417 0.00 13 O 1.19% 1 P:x -5.259 0.67 2 C 1.06% 1 D:yz -5.054 1.40 18 Ru 1.05% 1 P:z -0.064 0.00 18 Ru -1.04% 2 P:z 4.579 0.00 1 C -2.195 0.00 66 A 19.81% 1 P:x -5.259 0.67 4 C 8.44% 1 P:z -5.259 0.67 5 C 7.57% 1 P:x -9.062 1.33 11 O 6.80% 1 D:yz -5.054 1.40 19 Ru 6.29% 1 P:y -5.259 0.67 4 C 5.58% 1 P:x -5.259 0.67 5 C 5.52% 1 P:y -5.259 0.67 5 C 5.18% 1 D:x2-y2 -5.054 1.40 19 Ru 3.11% 1 P:z -9.062 1.33 12 O 2.55% 1 P:y -9.062 1.33 11 O 2.32% 1 P:y -5.259 0.67 1 C 2.27% 1 P:y -9.062 1.33 12 O 2.20% 1 P:x -0.064 0.00 19 Ru 1.99% 1 P:x -9.062 1.33 12 O 1.79% 1 P:z -5.259 0.67 1 C 1.73% 1 S -4.246 1.00 19 Ru 1.59% 1 P:x -5.259 0.67 1 C -1.41% 2 P:x 9.417 0.00 11 O 1.35% 1 D:xz -5.054 1.40 19 Ru 1.01% 1 D:x2-y2 -5.054 1.40 18 Ru -2.165 0.00 67 A 24.32% 1 P:z -5.259 0.67 1 C 14.07% 1 P:y -5.259 0.67 1 C 12.53% 1 P:x -5.259 0.67 1 C 9.53% 1 P:z -9.062 1.33 13 O 6.16% 1 P:x -5.259 0.67 4 C 5.59% 1 P:y -9.062 1.33 13 O 4.74% 1 P:x -9.062 1.33 13 O 3.51% 1 D:x2-y2 -5.054 1.40 18 Ru 2.76% 1 P:y -5.259 0.67 4 C 2.45% 1 P:x -9.062 1.33 11 O 2.31% 1 D:xz -5.054 1.40 18 Ru 1.88% 1 D:yz -5.054 1.40 18 Ru -1.48% 2 P:z 9.417 0.00 13 O 1.29% 1 P:z -5.259 0.67 2 C 1.28% 1 P:z -5.259 0.67 3 C 1.19% 1 P:y -9.062 1.33 11 O 1.05% 1 P:y -5.259 0.67 3 C 1.03% 1 P:y -5.259 0.67 2 C -2.135 0.00 68 A 17.26% 1 P:x -5.259 0.67 3 C 17.05% 1 P:x -5.259 0.67 2 C 14.77% 1 P:y -5.259 0.67 2 C 10.30% 1 P:y -5.259 0.67 3 C 6.44% 1 P:x -9.062 1.33 9 O 6.26% 1 P:x -9.062 1.33 10 O 5.48% 1 P:y -9.062 1.33 9 O 5.36% 1 D:x2-y2 -5.054 1.40 18 Ru 4.18% 1 D:xz -5.054 1.40 18 Ru 3.64% 1 P:y -9.062 1.33 10 O 1.86% 1 P:z -5.259 0.67 5 C 1.72% 1 D:yz -5.054 1.40 18 Ru 1.67% 2 D:x2-y2 5.217 0.00 18 Ru 1.25% 2 D:xz 5.217 0.00 18 Ru -1.06% 2 P:x 9.417 0.00 9 O -1.02% 2 P:x 9.417 0.00 10 O -2.079 0.00 69 A 22.55% 1 P:z -5.259 0.67 5 C 11.92% 1 P:x -5.259 0.67 4 C 9.12% 1 P:y -5.259 0.67 4 C 9.03% 1 P:z -9.062 1.33 12 O 7.39% 1 P:y -5.259 0.67 5 C 4.53% 1 P:x -9.062 1.33 11 O 4.30% 1 P:y -9.062 1.33 11 O 4.16% 1 P:x -5.259 0.67 5 C 4.14% 1 S -13.644 2.00 4 C 4.08% 1 D:xy -5.054 1.40 19 Ru 3.65% 1 P:y -9.062 1.33 12 O 3.55% 1 S -13.644 2.00 5 C 2.45% 1 D:z2 -5.054 1.40 19 Ru 1.41% 1 P:z -5.259 0.67 1 C 1.29% 1 D:yz -5.054 1.40 19 Ru -1.22% 2 P:z 9.417 0.00 12 O 1.15% 1 P:x -9.062 1.33 12 O -1.13% 2 P:z 4.579 0.00 5 C -1.988 0.00 70 A 17.11% 1 P:z -5.259 0.67 2 C 12.02% 1 P:z -5.259 0.67 3 C 9.13% 1 P:x -5.259 0.67 3 C 9.11% 1 D:z2 -5.054 1.40 18 Ru 8.98% 1 P:y -5.259 0.67 3 C 8.75% 1 P:x -5.259 0.67 2 C 7.49% 1 P:y -5.259 0.67 2 C 6.25% 1 P:z -9.062 1.33 9 O 4.37% 1 P:z -9.062 1.33 10 O 3.27% 1 P:x -9.062 1.33 10 O 3.24% 1 P:x -9.062 1.33 9 O 3.16% 1 P:y -9.062 1.33 10 O 2.96% 1 D:xy -5.054 1.40 18 Ru 2.85% 1 P:y -9.062 1.33 9 O 2.38% 2 D:z2 5.217 0.00 18 Ru -1.02% 2 P:z 9.417 0.00 9 O -1.882 0.00 71 A 12.97% 1 P:y -5.259 0.67 4 C 11.88% 1 P:y -5.259 0.67 5 C 11.55% 1 P:z -5.259 0.67 5 C 11.24% 1 P:z -5.259 0.67 4 C 10.77% 1 P:x -5.259 0.67 4 C 8.52% 1 P:x -5.259 0.67 5 C 4.93% 1 P:y -9.062 1.33 11 O 4.58% 1 P:y -9.062 1.33 12 O 4.41% 1 P:z -9.062 1.33 12 O 4.34% 1 P:z -9.062 1.33 11 O 4.11% 1 P:x -9.062 1.33 11 O 4.08% 1 D:z2 -5.054 1.40 19 Ru 3.33% 1 D:x2-y2 -5.054 1.40 19 Ru 3.15% 1 P:x -9.062 1.33 12 O 2.48% 1 D:xz -5.054 1.40 19 Ru -0.442 0.00 72 A 33.60% 2 S 0.970 0.00 18 Ru -14.25% 2 S 2.395 0.00 24 H 12.83% 2 S 0.970 0.00 19 Ru 10.72% 2 S 2.395 0.00 22 H 8.16% 2 S 2.395 0.00 25 H 7.75% 1 S -4.246 1.00 19 Ru 7.33% 2 S 2.395 0.00 26 H -6.97% 1 S -6.532 1.00 24 H 6.51% 2 S 2.395 0.00 27 H 4.66% 1 S -6.532 1.00 22 H 4.25% 1 S -6.532 1.00 26 H 4.14% 1 S -4.246 1.00 18 Ru 3.52% 2 S 2.395 0.00 20 H 3.37% 2 S 2.395 0.00 23 H 3.32% 1 S -6.532 1.00 25 H 2.42% 1 S -6.532 1.00 27 H -2.31% 2 S 11.729 0.00 6 C 1.73% 1 S -6.532 1.00 20 H 1.63% 1 S -6.532 1.00 23 H -1.45% 2 S 11.729 0.00 7 C 1.41% 3 S 40.869 0.00 24 H 1.04% 1 P:y -5.259 0.67 6 C -0.055 0.00 73 A 46.41% 2 S 0.970 0.00 18 Ru 13.70% 2 S 2.395 0.00 27 H 8.17% 2 S 0.970 0.00 19 Ru 7.79% 1 S -6.532 1.00 27 H 7.36% 2 S 2.395 0.00 26 H 6.94% 1 S -4.246 1.00 18 Ru 3.95% 2 S 2.395 0.00 25 H 3.95% 2 S 2.395 0.00 21 H -3.70% 2 P:y 4.579 0.00 8 C 3.03% 1 S -6.532 1.00 26 H 2.78% 2 S 2.395 0.00 23 H -2.69% 2 S 11.729 0.00 6 C 2.41% 1 S -6.532 1.00 21 H -2.20% 2 P:y 4.579 0.00 6 C 2.11% 1 S -6.532 1.00 25 H 1.89% 1 S -6.532 1.00 23 H -1.62% 2 P:y 4.579 0.00 7 C -1.13% 1 S -4.246 1.00 19 Ru -1.03% 2 S 6.733 0.00 15 Br 0.148 0.00 74 A 59.13% 2 S 0.970 0.00 19 Ru 12.09% 2 S 2.395 0.00 25 H 9.53% 1 S -4.246 1.00 19 Ru 7.36% 1 S -6.532 1.00 25 H 7.27% 2 S 2.395 0.00 26 H 4.39% 2 S 2.395 0.00 20 H 3.95% 1 S -6.532 1.00 26 H -3.61% 2 P:z 4.579 0.00 7 C 3.48% 1 S -6.532 1.00 20 H -2.99% 2 P:z 4.579 0.00 8 C -2.26% 2 P:z 4.579 0.00 6 C 2.04% 2 S 2.395 0.00 22 H -1.86% 2 S 0.970 0.00 18 Ru -1.73% 2 S 11.729 0.00 6 C 1.46% 1 S -6.532 1.00 22 H -1.43% 2 S 6.733 0.00 17 Br -1.07% 2 P:x 4.579 0.00 7 C 0.375 0.00 75 A 24.18% 2 S 2.395 0.00 22 H 22.80% 1 S -6.532 1.00 22 H 16.90% 1 S -6.532 1.00 21 H 16.37% 2 S 2.395 0.00 21 H -14.38% 2 P:x 4.579 0.00 8 C 10.71% 2 S 2.395 0.00 26 H -10.09% 2 P:x 4.579 0.00 7 C -8.68% 2 P:x 4.579 0.00 6 C 6.28% 1 S -6.532 1.00 26 H 5.35% 2 S 2.395 0.00 20 H 4.17% 2 S 2.395 0.00 25 H 3.79% 1 S -6.532 1.00 20 H 3.57% 2 S 0.970 0.00 18 Ru 3.27% 2 S 2.395 0.00 23 H 3.20% 1 S -6.532 1.00 25 H 2.55% 1 S -4.246 1.00 19 Ru 2.26% 2 P:x 4.579 0.00 5 C -2.16% 1 P:x -5.259 0.67 7 C 2.03% 1 S -6.532 1.00 23 H -1.79% 1 P:x -5.259 0.67 8 C -1.71% 2 S 11.729 0.00 8 C 1.69% 1 S -13.644 2.00 8 C 1.68% 2 P:x 3.833 0.00 14 Br 1.58% 1 P:x -0.064 0.00 19 Ru -1.56% 2 S 11.729 0.00 7 C 1.52% 1 S -13.644 2.00 7 C 1.52% 2 P:x 4.579 0.00 3 C 1.33% 2 S 0.970 0.00 19 Ru 0.797 0.00 76 A 24.68% 1 S -6.532 1.00 20 H 18.87% 2 S 2.395 0.00 20 H 18.58% 2 S 2.395 0.00 27 H 15.08% 1 S -6.532 1.00 27 H -10.81% 2 P:y 4.579 0.00 7 C 6.91% 1 S -6.532 1.00 22 H 6.47% 2 S 0.970 0.00 19 Ru 4.60% 2 S 2.395 0.00 22 H -4.14% 2 P:y 4.579 0.00 6 C -3.70% 2 P:z 4.579 0.00 8 C 3.46% 2 S 2.395 0.00 23 H 3.45% 1 S -6.532 1.00 23 H -3.03% 2 P:z 4.579 0.00 7 C 2.90% 2 P:z 4.579 0.00 3 C 2.48% 2 P:y 4.579 0.00 3 C -2.37% 2 S 2.395 0.00 24 H -1.93% 2 S 11.729 0.00 7 C 1.91% 1 P:z -5.259 0.67 3 C 1.90% 1 P:x -5.259 0.67 8 C 1.85% 1 S -13.644 2.00 7 C -1.81% 2 P:x 4.579 0.00 8 C 1.64% 2 S 0.970 0.00 18 Ru -1.54% 1 P:y -5.259 0.67 7 C -1.51% 1 P:y -5.259 0.67 6 C 1.50% 1 P:y -5.259 0.67 3 C -1.19% 2 P:z 4.579 0.00 6 C 1.17% 2 P:y 4.579 0.00 2 C 1.12% 1 P:z -5.259 0.67 7 C -1.10% 2 S 24.508 0.00 10 O 1.04% 1 P:z -5.259 0.67 6 C 0.856 0.00 77 A 25.71% 1 S -4.246 1.00 19 Ru 18.07% 1 S -6.532 1.00 24 H -10.83% 2 P:y 4.579 0.00 8 C 7.79% 1 P:x -0.064 0.00 19 Ru 6.94% 1 P:y -5.259 0.67 8 C 6.64% 1 S -6.532 1.00 26 H 5.26% 1 S -6.532 1.00 27 H 4.44% 2 S 0.970 0.00 18 Ru 4.33% 2 S 2.395 0.00 24 H 3.38% 1 P:z -0.064 0.00 19 Ru -3.07% 2 P:x 4.579 0.00 6 C 3.06% 2 S 2.395 0.00 27 H 3.01% 2 P:y 4.579 0.00 5 C -2.69% 2 P:z 4.579 0.00 6 C 2.41% 1 S -6.532 1.00 23 H -2.25% 2 P:y 4.579 0.00 6 C -2.18% 2 P:y 3.833 0.00 16 Br 2.12% 1 S -6.532 1.00 25 H 2.01% 1 P:y -0.064 0.00 19 Ru -1.99% 2 S 6.733 0.00 16 Br -1.93% 1 S -4.246 1.00 18 Ru 1.70% 1 P:x -5.259 0.67 6 C -1.66% 2 P:x 3.833 0.00 16 Br -1.55% 2 S 6.733 0.00 14 Br 1.41% 1 P:x -5.259 0.67 8 C -1.38% 2 P:y 3.833 0.00 14 Br 1.34% 2 D:yz 5.217 0.00 19 Ru 1.31% 2 P:x 4.579 0.00 5 C -1.23% 2 S 2.395 0.00 23 H -1.20% 2 S 6.733 0.00 17 Br 1.19% 1 P:x -7.718 1.67 14 Br 1.18% 1 P:z 11.052 0.00 24 H 1.15% 1 P:x -7.718 1.67 16 Br 1.15% 1 S -13.644 2.00 5 C 1.019 0.00 78 A 12.90% 1 S -6.532 1.00 23 H 12.02% 1 S -6.532 1.00 21 H 10.73% 2 S 2.395 0.00 26 H 9.69% 2 S 2.395 0.00 23 H 9.29% 2 S 2.395 0.00 25 H 8.72% 2 S 2.395 0.00 21 H 7.72% 1 S -6.532 1.00 25 H -7.72% 2 P:z 4.579 0.00 6 C 6.71% 1 S -6.532 1.00 26 H 4.30% 2 S 0.970 0.00 19 Ru 4.13% 2 P:z 4.579 0.00 2 C -3.79% 2 P:z 4.579 0.00 7 C -2.31% 2 S 11.729 0.00 7 C 2.16% 2 P:y 4.579 0.00 5 C -2.13% 2 P:x 4.579 0.00 7 C 2.12% 2 P:z 4.579 0.00 4 C -2.04% 2 S 11.729 0.00 8 C 1.96% 1 P:z -5.259 0.67 4 C 1.86% 2 S 2.395 0.00 24 H 1.85% 2 P:z 3.833 0.00 14 Br -1.85% 1 S -4.246 1.00 19 Ru 1.68% 1 P:z -5.259 0.67 2 C -1.52% 2 P:z 4.579 0.00 8 C 1.52% 2 P:y 4.579 0.00 4 C 1.41% 1 P:y -5.259 0.67 6 C -1.38% 1 P:z -5.259 0.67 6 C 1.34% 1 S -13.644 2.00 7 C 1.30% 2 S 2.395 0.00 22 H 1.30% 1 S -6.532 1.00 24 H -1.24% 2 P:x 4.579 0.00 5 C 1.23% 1 P:y -5.259 0.67 4 C 1.20% 1 P:y -0.064 0.00 18 Ru -1.18% 2 S 24.508 0.00 11 O 1.16% 1 P:z -5.259 0.67 8 C -1.11% 1 P:z -5.259 0.67 7 C 1.08% 2 P:z 4.579 0.00 5 C -1.06% 2 S 24.508 0.00 9 O 1.02% 1 P:x -5.259 0.67 7 C Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.000189 -0.000111 -0.000041 2 C -0.000143 -0.000014 -0.000091 3 O 0.000039 0.000037 0.000002 4 Br 0.000024 0.000071 0.000090 5 Ru 0.000117 -0.000338 -0.000148 6 Ru 0.000328 0.000110 -0.000536 7 Br -0.000253 0.000249 0.000259 8 O -0.000022 -0.000000 -0.000053 9 C -0.000075 0.000045 -0.000042 10 Br -0.000132 -0.000256 -0.000052 11 H 0.000001 0.000062 -0.000006 12 O 0.000146 -0.000357 0.000103 13 O 0.000145 0.000105 0.000008 14 C -0.000143 0.000449 -0.000144 15 C -0.000196 -0.000123 -0.000027 16 O -0.000126 0.000058 0.000055 17 Br -0.000025 0.000157 0.000105 18 H -0.000032 -0.000011 0.000034 19 C -0.000003 -0.000021 -0.000037 20 C 0.000079 0.000005 -0.000139 21 H 0.000042 0.000034 0.000080 22 H 0.000038 0.000001 -0.000069 23 H 0.000160 -0.000111 0.000484 24 C -0.000123 -0.000089 0.000119 25 H -0.000011 0.000004 0.000018 26 H -0.000024 0.000014 0.000010 27 H 0.000001 0.000029 0.000017 ---------------------------------------- ======================================================================= Electrostatic potential at the Nuclei due to electrons and other nuclei ======================================================================= Atom Potential ---- --------- 1) C 14.59956022 2) C 14.59848531 3) O 22.22208704 4) Br 179.84577498 5) Ru 248.96517270 6) Ru 248.97573404 7) Br 179.88698960 8) O 22.22049731 9) C 14.59658148 10) Br 179.84643756 11) H 1.11189045 12) O 22.24153240 13) O 22.23972048 14) C 14.59802274 15) C 14.60402337 16) O 22.23720864 17) Br 179.88663333 18) H 1.11062641 19) C 14.72879317 20) C 14.71189644 21) H 1.08903451 22) H 1.09151097 23) H 1.06207915 24) C 14.70347681 25) H 1.11238181 26) H 1.11198714 27) H 1.11258101 Mulliken charges used for AMS results%charges... ===================== CALCULATION RESULTS ===================== Energy (hartree) -5.68204349 Gradients (hartree/bohr) Index Atom d/dx d/dy d/dz 1 C 0.0001001736 -0.0000588838 -0.0000219408 2 C -0.0000757797 -0.0000075513 -0.0000483067 3 O 0.0000204947 0.0000196934 0.0000010059 4 Br 0.0000126797 0.0000374578 0.0000478868 5 Ru 0.0000620575 -0.0001789922 -0.0000782425 6 Ru 0.0001736821 0.0000583553 -0.0002837108 7 Br -0.0001340649 0.0001318405 0.0001371664 8 O -0.0000116649 -0.0000000352 -0.0000282028 9 C -0.0000396445 0.0000239098 -0.0000221878 10 Br -0.0000699043 -0.0001356336 -0.0000274329 11 H 0.0000004944 0.0000327719 -0.0000029482 12 O 0.0000770384 -0.0001887572 0.0000543100 13 O 0.0000769836 0.0000554769 0.0000039914 14 C -0.0000756916 0.0002375873 -0.0000764223 15 C -0.0001037953 -0.0000649259 -0.0000140897 16 O -0.0000667661 0.0000307410 0.0000292981 17 Br -0.0000131624 0.0000831436 0.0000557810 18 H -0.0000171620 -0.0000058305 0.0000179110 19 C -0.0000017847 -0.0000109393 -0.0000195448 20 C 0.0000419574 0.0000026724 -0.0000734669 21 H 0.0000222036 0.0000177697 0.0000424376 22 H 0.0000198497 0.0000007367 -0.0000365082 23 H 0.0000846657 -0.0000585485 0.0002563049 24 C -0.0000650689 -0.0000468533 0.0000627499 25 H -0.0000058097 0.0000022208 0.0000096507 26 H -0.0000124647 0.0000074782 0.0000053207 27 H 0.0000004832 0.0000150957 0.0000091902 -------------- Atomic charges -------------- Index Atom Charge 1 C 0.2869 2 C 0.3592 3 O -0.3037 4 Br -0.2248 5 Ru 0.5083 6 Ru 0.4867 7 Br -0.3395 8 O -0.3230 9 C 0.3340 10 Br -0.2158 11 H -0.1265 12 O -0.3469 13 O -0.3401 14 C 0.3154 15 C 0.2495 16 O -0.3343 17 Br -0.3692 18 H -0.1225 19 C 0.4170 20 C 0.2927 21 H -0.1742 22 H -0.1616 23 H 0.0803 24 C 0.5148 25 H -0.1417 26 H -0.1737 27 H -0.1474 Dipole moment vector (Debye): -0.41033597 0.97573203 -1.28457495 magnitude (Debye): 1.66450034 AMS application finished. Exiting. NORMAL TERMINATION Total cpu time: 184.84 Total system time: 5.98 Total elapsed time: 194.12