Gaussian 09 4-Jan-2098 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP SP #p b3lyp genecp empiricaldispersion=gd3 scrf=(pcm,solvent=dichloromethane) integral(grid=superfine) nosymm scf=maxcyc=512 394.05281099999985 1 1 AuxInfo=1/0/N:18,22,16,15,26,31,28,21,29,30;3,7,11,1;2/E:;(1,2,3);/CRV:1.3,4.3,7.3,9.1;;/rA:33nP4AuCHHHCHHHCHHHCCHCHHNCHHHCHC3O1OCHH/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s1;s11;s11;s11;s2;s15;s16;s2s15;s18;s18;;s21;s22;s22;s22;s16s21;s26;;s28;s26s28;s15s21s28;s31;s16;/rC:-.0925,-.4569,-2.6619;.0566,.6776,-.6416;-1.7815,-1.0855,-2.9908;-2.4809,-.2468,-3.0439;-1.7947,-1.6343,-3.9381;-2.0851,-1.7514,-2.1784;1.0034,-1.9236,-2.6803;.7944,-2.5389,-1.8019;.8383,-2.4995,-3.5964;2.0453,-1.5945,-2.6363;.3685,.5399,-4.1271;1.3971,.894,-4.0181;.2877,-.0742,-5.0298;-.2985,1.4021,-4.2113;-.0313,.8102,1.7915;-1.4188,.4259,2.3103;-2.1554,.2345,1.5274;.357,1.9978,1.231;1.412,2.25,1.1431;-.3585,2.8077,1.1013;.2809,-.5883,3.6689;.3799,.4244,4.7209;-.2087,.0863,5.5783;1.4257,.5001,5.0282;.03,1.4261,4.4277;-1.0469,-.8452,3.1114;-1.779,-1.2248,3.8199;.4866,-1.573,1.6374;1.0501,-2.1994,.7754;-.7443,-1.8824,2.1271;.8975,-.2835,2.3636;1.9638,-.0722,2.3656;-1.8135,1.2048,2.9702;/R:/0/N:22,3,7,11,16,18,26,31,28,15,2,21,29,30,1/E:(2,3,4)/CRV:9.3,13.1,15.4 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-61131.inp" -scrdir="/scratch/" nprocshared=24 mem=22GB #p b3lyp genecp empiricaldispersion=gd3 scrf=(pcm,solvent=dichlorometh 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,72=9,74=-5,75=-7,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=9/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single point 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 31 197 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 12 1 1 14 12 1 1 1 12 1 12 16 16 12 1 1 30.9737634 196.9666000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1 3 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 1 1 2 0 1 1 1 0 1 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. (5D, 7F) 3 7 11 15 16 18 22 26 28 31 4 5 6 8 9 10 12 13 14 17 19 20 23 24 25 27 32 33 21 1 29 30 6-311+G(d,p) 2 SDD 1 15 No pseudopotential on this center. 2 79 19 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 13.2051000 6.6025500 426.84667900 37.00708300 0.00000000 0.00000000 P - G 2 2 10.4520200 5.2260100 261.19958000 26.96249600 0.00000000 0.00000000 D - G 2 2 7.8511000 3.9255500 124.79066600 16.30072600 0.00000000 0.00000000 F - G 2 2 4.7898200 2.3949100 30.49008900 5.17107400 0.00000000 0.00000000 3 6 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 7 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 8 No pseudopotential on this center. 30 8 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 33 33 33 1.00e+00 60 F Grimme-D3 -0.0380559736 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 394.05281099999985 AuxInfo=1/0/N:18,22,16,15,26,31,28,21,29,30;3,7,11,1;2/E:;(1,2,3);/CRV:1.3,4.3,7.3,9.1;;/rA:33nP4AuCHHHCHHHCHHHCCHCHHNCHHHCHC3O1OCHH/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s1;s11;s11;s11;s2;s15;s16;s2s15;s18;s18;;s21;s22;s22;s22;s16s21;s26;;s28;s26s28;s15s21s28;s31;s16;/rC:-.0925,-.4569,-2.6619;.0566,.6776,-.6416;-1.7815,-1.0855,-2.9908;-2.4809,-.2468,-3.0439;-1.7947,-1.6343,-3.9381;-2.0851,-1.7514,-2.1784;1.0035,-1.9236,-2.6803;.7944,-2.5389,-1.8019;.8383,-2.4995,-3.5964;2.0453,-1.5945,-2.6363;.3685,.5399,-4.1271;1.3971,.894,-4.0181;.2877,-.0742,-5.0298;-.2985,1.4021,-4.2113;-.0313,.8102,1.7915;-1.4188,.4259,2.3103;-2.1554,.2345,1.5274;.357,1.9978,1.231;1.412,2.25,1.1431;-.3585,2.8077,1.1013;.2809,-.5883,3.6689;.3799,.4244,4.7209;-.2087,.0863,5.5783;1.4257,.5001,5.0282;.03,1.4261,4.4277;-1.0469,-.8452,3.1114;-1.779,-1.2248,3.8199;.4866,-1.573,1.6374;1.0501,-2.1994,.7754;-.7444,-1.8824,2.1271;.8975,-.2835,2.3636;1.9638,-.0722,2.3656;-1.8136,1.2048,2.9702;/R:/0/N:22,3,7,11,16,18,26,31,28,15,2,21,29,30,1/E:(2,3,4)/CRV:9.3,13.1,15.4 0.000000 2.321788 0.000000 1.832015 3.464937 0.000000 2.427922 3.614481 1.093300 0.000000 2.431606 4.431574 1.094848 1.787577 0.000000 2.424896 3.584483 1.093503 1.780420 1.787358 0.000000 1.830977 3.437890 2.924890 3.883881 3.081472 3.133782 0.000000 2.420903 3.498076 3.187726 4.186195 3.476408 3.008881 1.092680 0.000000 2.431473 4.408653 3.038090 4.049355 2.792552 3.334187 1.094636 1.795510 0.000000 2.421724 3.618865 3.876784 4.740143 4.054885 4.158645 1.093476 1.775610 1.788225 0.000000 1.831154 3.502165 2.924998 3.148209 3.072829 3.881742 2.926614 3.881630 3.120955 3.096746 0.000000 2.425505 3.639280 3.882949 4.158038 4.072644 4.744313 3.143763 4.130302 3.464963 2.919249 1.093316 0.000000 2.428646 4.458161 3.076046 3.411575 2.821760 4.071138 3.074498 4.092791 2.870511 3.336060 1.094769 1.786574 0.000000 2.428742 3.659672 3.142714 2.973931 3.395984 4.155612 3.885682 4.746628 4.110055 4.117402 1.093276 1.780572 1.786928 0.000000 4.630490 2.438280 5.433896 5.522607 6.474032 5.151670 5.342397 4.981013 6.382789 5.449751 5.938255 5.983156 6.885801 6.037748 0.000000 5.221158 3.309634 5.524245 5.499846 6.589958 5.033140 6.024380 5.531542 6.967178 6.367899 6.681892 6.942362 7.552452 6.688676 1.530367 0.000000 4.720553 3.129480 4.721919 4.608147 5.787414 4.204971 5.686874 5.241883 6.533829 6.190899 6.199767 6.618717 7.004398 6.143574 2.216496 1.091805 0.000000 4.624044 2.310800 5.648310 5.600611 6.673919 5.625319 5.576156 5.474610 6.615254 5.541730 5.552936 5.463770 6.595145 5.513838 1.369431 2.605625 3.083666 0.000000 4.905945 2.737645 6.197822 6.238581 7.154646 6.266801 5.674852 5.655738 6.734234 5.428141 5.638174 5.336379 6.691139 5.684551 2.139192 3.564073 4.115273 1.088250 0.000000 4.988931 2.783368 5.824669 5.569313 6.869417 5.875597 6.208072 6.192202 7.187988 6.255131 5.745239 5.740394 6.805408 5.495671 2.138531 2.873825 3.167240 1.088395 1.856729 0.000000 6.343158 4.498195 6.989496 7.266836 7.954184 6.414168 6.528271 5.830829 7.533206 6.624320 7.877781 7.907812 8.713961 8.148292 2.361814 2.400684 3.346394 3.554932 3.964175 4.305153 0.000000 7.450159 5.378215 8.149965 8.302254 9.162154 7.642649 7.789734 7.176329 8.828219 7.808824 8.848801 8.810503 9.763913 9.011068 2.983194 3.007700 4.081888 3.828287 4.147066 4.396232 1.463549 0.000000 8.258836 6.253568 8.790693 8.922826 9.799851 8.189237 8.585643 7.897124 9.589464 8.682421 9.733143 9.763246 10.620938 9.877972 3.859464 3.501363 4.496787 4.782581 5.194071 5.241376 2.083326 1.093533 0.000000 7.896682 5.835481 8.780942 8.998831 9.763245 8.326431 8.091586 7.502264 9.150239 7.969661 9.216265 9.054892 10.138487 9.442131 3.563058 3.934931 5.014979 4.219516 4.260966 4.891735 2.083943 1.092664 1.773412 0.000000 7.336376 5.124343 8.038897 8.057835 9.092951 7.629561 7.917811 7.423812 8.969408 7.942612 8.607281 8.572239 9.579269 8.645237 2.707906 2.753699 3.821945 3.263884 3.657457 3.622834 2.167091 1.100767 1.782079 1.779322 0.000000 5.864497 4.197845 6.150974 6.348454 7.132820 5.466317 6.237861 5.513567 7.161410 6.569558 7.504566 7.734835 8.285865 7.696223 2.348244 1.547842 2.214403 3.686460 4.415917 4.225912 1.462821 2.497636 2.766920 3.405557 2.837464 0.000000 6.741446 5.185891 6.812136 6.968613 7.768793 6.029106 7.105140 6.320892 7.967246 7.512924 8.419093 8.718406 9.160395 8.578556 3.363067 2.265703 2.743494 4.652976 5.424114 5.066510 2.161215 2.862225 2.697539 3.834737 3.266331 1.087172 0.000000 4.479307 3.231701 5.177080 5.699087 6.024433 4.604902 4.362609 3.585535 5.326782 4.549061 6.140654 6.236901 6.836468 6.608594 2.443700 2.842328 3.203010 3.596213 3.964262 4.493544 2.267012 3.675497 4.332151 4.083799 4.121762 2.248148 3.165065 0.000000 4.019473 3.357378 4.841798 5.555863 5.534342 4.330630 3.467005 2.612072 4.387211 3.604976 5.657102 5.715471 6.228800 6.297251 3.355502 3.917018 4.094412 4.278371 4.479132 5.211612 3.399999 4.785450 5.465940 5.051209 5.246316 3.418776 4.268766 1.205333 0.000000 5.038932 3.854984 5.282380 5.694755 6.160422 4.511243 5.115416 4.270298 5.970261 5.527623 6.798612 7.075110 7.453590 7.152686 2.805614 2.411780 2.613811 4.131876 4.763867 4.816462 2.259049 3.648760 4.009207 4.336155 4.103509 1.461592 2.090118 1.360471 2.268806 0.000000 5.124963 3.265317 6.040699 6.376246 6.984539 5.628487 5.304911 4.737981 6.358929 5.294796 6.564113 6.508607 7.421491 6.892045 1.544753 2.423065 3.207420 2.603776 2.858797 3.567442 1.475482 2.515153 3.419729 2.827221 2.817060 2.157648 3.189088 1.535889 2.493219 2.303938 0.000000 5.445352 3.639139 6.614062 7.003535 7.503568 6.313571 5.459994 4.981986 6.534886 5.229070 6.713850 6.481236 7.583021 7.109628 2.255816 3.419508 4.214765 2.855585 2.681666 3.909661 2.190272 2.881449 3.881478 2.776030 3.199460 3.196590 4.177534 2.228200 2.808683 3.266201 1.087054 0.000000 6.119073 4.101247 6.385889 6.222703 7.468908 5.943095 7.046291 6.602212 7.992155 7.359280 7.454878 7.696783 8.369668 7.342152 2.172903 1.094543 1.771943 2.892220 3.851547 2.859923 2.844297 2.912936 3.260213 3.901907 2.360527 2.193245 2.574134 3.844906 4.960423 3.374164 3.151645 4.032945 0.000000 0.8280551 0.2565033 0.2263961 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 470 470 470 472 472 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1073.21237899541 -1073.62223050107 -0.409851505664 -1074.29552465012 -0.673294149045 -1074.32878754251 -0.033262892393 -1074.34796043058 -0.019172888070 -1074.34933952081 -0.001379090229 -1074.34946743513 -0.000127914315 -1074.34947139856 -0.000003963438 -1074.34947252149 -0.000001122922 -1074.34947255594 -0.000000034458 -1074.34947256495 -0.000000009009 -1074.34947256552 -0.000000000568 -1074.34947256564 -0.000000000114 -1074.34947256562 0.000000000020 -1074.34947256570 -0.000000000080 -1074.34947257 15 9.809727980700e+02 -5.221281182821e+03 1.788913198663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 963193 IEndB= 963193 NGot= 2952790016 MDV= 2952317998 LenX= 2952317998 LenY= 2952089992 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT3259.700S Sat Jan 4 00:12:53 2098 -10.30121 -10.27291 -10.26526 -10.23637 -10.22224 -10.21985 -10.20435 -10.20388 -10.20027 -6.61945 -4.78019 -4.78011 -4.77900 -4.20260 -2.39262 -2.37220 -2.36838 -1.15593 -1.07563 -0.98268 -0.86245 -0.81292 -0.79915 -0.77428 -0.73233 -0.73021 -0.71786 -0.65270 -0.61237 -0.59666 -0.59018 -0.56192 -0.54989 -0.52076 -0.49956 -0.48507 -0.48175 -0.47679 -0.46688 -0.46546 -0.46101 -0.44896 -0.44300 -0.44004 -0.43797 -0.43568 -0.42506 -0.42356 -0.41437 -0.40082 -0.39300 -0.38886 -0.38817 -0.36061 -0.35409 -0.34814 -0.34580 -0.33841 -0.33391 -0.31424 -0.29726 -0.27758 -0.09657 -0.04078 -0.03477 -0.03022 -0.01784 -0.01190 -0.00277 0.01217 0.01378 0.01739 0.02302 0.02678 0.02801 0.03031 0.03275 0.03590 0.04120 0.04660 0.04774 0.05320 0.05602 0.06135 0.06306 0.06784 0.07255 0.07617 0.07943 0.08387 0.08773 0.09118 0.09187 0.09409 0.09781 0.10029 0.10362 0.10685 0.11413 0.11512 0.11885 0.12141 0.12473 0.13043 0.13193 0.13348 0.13573 0.13851 0.14138 0.14375 0.14870 0.15035 0.15208 0.15754 0.16116 0.16887 0.17170 0.17321 0.17989 0.18193 0.18509 0.19131 0.19383 0.19733 0.19849 0.20522 0.21229 0.21356 0.21674 0.22090 0.22703 0.22833 0.23164 0.23379 0.23858 0.24758 0.25433 0.25843 0.26514 0.26916 0.27142 0.27549 0.27953 0.28328 0.29196 0.29436 0.29861 0.29932 0.30068 0.30813 0.31098 0.31490 0.31984 0.32474 0.32561 0.34150 0.34670 0.34852 0.35694 0.36802 0.36910 0.37923 0.38085 0.38824 0.39341 0.39966 0.41402 0.41798 0.43715 0.45301 0.46726 0.46949 0.48475 0.48836 0.50088 0.50231 0.50850 0.50909 0.51660 0.53334 0.53947 0.54280 0.54643 0.56043 0.56862 0.57093 0.59487 0.60165 0.61504 0.61648 0.62135 0.62775 0.63411 0.63701 0.64138 0.64539 0.65268 0.65855 0.66008 0.66483 0.66982 0.67336 0.67915 0.68400 0.69053 0.69689 0.70744 0.71736 0.72387 0.72917 0.73167 0.73555 0.74792 0.74985 0.76678 0.77378 0.77567 0.79290 0.80129 0.80947 0.81214 0.82986 0.84471 0.86161 0.86660 0.87904 0.88930 0.90067 0.91633 0.92950 0.93469 0.95523 0.96762 0.97459 0.98874 1.01553 1.02573 1.03338 1.04264 1.05518 1.07508 1.08177 1.09742 1.12346 1.13771 1.15863 1.16490 1.18211 1.19319 1.20196 1.21499 1.23017 1.23244 1.25370 1.26750 1.26940 1.27348 1.29219 1.32239 1.34050 1.34935 1.36216 1.38351 1.41727 1.41823 1.42723 1.43497 1.44605 1.45287 1.46411 1.48349 1.49830 1.52059 1.53410 1.54459 1.55121 1.55444 1.55687 1.55958 1.56358 1.56598 1.57797 1.58078 1.58556 1.58945 1.60841 1.62606 1.63831 1.64289 1.64682 1.65745 1.66488 1.67362 1.70024 1.70758 1.71538 1.72090 1.72905 1.73871 1.75172 1.75424 1.75539 1.76830 1.77633 1.79926 1.80610 1.81366 1.82435 1.83368 1.85613 1.86093 1.88341 1.89115 1.89654 1.90652 1.94476 1.96137 1.96944 1.98082 2.00097 2.00497 2.00538 2.02194 2.03094 2.03566 2.08820 2.09142 2.11435 2.13210 2.13670 2.15448 2.15941 2.20104 2.21147 2.21571 2.22363 2.23135 2.24169 2.28294 2.28995 2.32119 2.36994 2.40187 2.40691 2.41849 2.42843 2.43262 2.44502 2.47496 2.48138 2.48699 2.49099 2.50191 2.50587 2.50898 2.51621 2.52389 2.55180 2.55862 2.56106 2.57392 2.59199 2.59915 2.62157 2.63337 2.63746 2.64180 2.65358 2.67357 2.68057 2.68136 2.71371 2.72158 2.76315 2.80303 2.81793 2.82344 2.83734 2.84628 2.85912 2.87987 2.89972 2.92346 2.92913 2.94030 2.94792 2.96094 2.97851 2.99063 3.01148 3.07366 3.10845 3.11224 3.14931 3.17526 3.18605 3.25156 3.27273 3.27577 3.30271 3.32454 3.38647 3.47745 3.52009 3.55772 3.62100 3.68936 3.69052 3.70523 3.70867 3.71158 3.72595 3.73594 3.73864 3.75509 3.75913 3.78114 3.81782 3.96246 4.04499 4.07503 4.12252 4.17346 4.27102 4.32158 4.69935 4.89081 5.07921 5.09953 5.14088 5.39116 5.53443 5.85717 7.15775 13.98215 13.99208 14.05013 23.71687 23.82789 23.84045 23.88112 23.90013 23.90206 23.91063 23.91746 23.94210 24.08740 35.50769 43.70742 43.79876 43.94359 49.91105 50.01650 88.00485 163.33134 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 P Au C H H H C H H H C H H H C C H C H H N C H H H C H C O O C H H 0.484590 0.579889 -0.730026 0.216129 0.202595 0.215060 -0.758635 0.230708 0.201745 0.217504 -0.597735 0.214447 0.197501 0.215285 0.812590 -0.436071 0.236815 -0.714553 0.223611 0.222789 0.104954 -0.217465 0.175267 0.173747 0.154196 -0.480223 0.234473 0.009727 -0.293156 -0.059266 -0.488181 0.224825 0.226860 1.00000 -2.0373 5.0701 -1.7966 5.7519 -103.4686 -113.4574 -57.8033 4.1708 -2.7663 13.9696 -11.8922 -21.8810 33.7731 4.1708 -2.7663 13.9696 2.0564 107.6747 -81.9512 -4.7064 30.0633 -17.4202 -16.9134 26.6227 -45.0580 4.9892 -570.1010 -1089.3754 -3840.6616 18.7396 -9.1656 15.5012 -1.0175 -65.7758 54.9143 -280.4974 -785.3583 -934.8418 -12.5868 -9.9486 30.9729 GINC-KIMIK2214 EGARCIAP 2098-01-04T00:00:00.000 0 Singlepoint 1 1 Version=EM64L-G09RevD.01 HF=-1074.3494726 RMSD=4.180e-09 Dipole=-0.7540272,2.5638696,-1.2457238 Quadrupole=-8.8415256,-16.2679556,25.1094812,3.1008522,-2.0566755,10.3860476 PG=C01 [X(C10H18Au1N1O2P1)] 0 -0.09246466 -0.45689379 -2.66185691 0 0.056561 0.67762124 -0.64161723 0 -1.78153936 -1.08545996 -2.99081277 0 -2.4809096 -0.24679235 -3.04394495 0 -1.79473555 -1.63427889 -3.93808058 0 -2.08507449 -1.75144177 -2.17835771 0 1.00345074 -1.92355898 -2.68032913 0 0.79443757 -2.5388732 -1.80189212 0 0.83832546 -2.49950425 -3.59643381 0 2.04529824 -1.59446281 -2.6362955 0 0.36847998 0.53989519 -4.1271444 0 1.39709298 0.89401288 -4.01808116 0 0.2877154 -0.07421892 -5.02984025 0 -0.29849306 1.40205763 -4.21125707 0 -0.03128175 0.81022047 1.79146939 0 -1.41877432 0.4258715 2.31027767 0 -2.15535873 0.23452257 1.52741947 0 0.35697793 1.99783701 1.23096784 0 1.41197207 2.24995083 1.14313475 0 -0.35851464 2.80768512 1.10127625 0 0.28087205 -0.5882864 3.66894196 0 0.37988496 0.4244153 4.72089617 0 -0.20865368 0.08628584 5.57827845 0 1.42571206 0.50010469 5.02819331 0 0.03000914 1.42606993 4.42770302 0 -1.04689845 -0.84523671 3.11140637 0 -1.77896008 -1.22480215 3.81989728 0 0.48662782 -1.57298855 1.63734955 0 1.05007933 -2.19936459 0.77537367 0 -0.74435147 -1.88243261 2.12705897 0 0.89750537 -0.28353033 2.36359382 0 1.96381447 -0.07218611 2.3656247 0 -1.81355161 1.20479247 2.970169