Gaussian 09 17-Jul-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB97D GenECP SP #p b97d genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=1024) 432.1222109999999 1 1 AuxInfo=1/0/N:1,37,41,4,33,29,31,27,28,9,6,11,5,26;14,15,16,13;12/E:(2,3)(6,7)(8,9);(1,2,3);/CRV:1.3,4.2,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3;;/rA:44C3HHC3C3CHHC3HC3AuP4CCCHHHHHHHHHC3C3C3C3HC3HC3HHHCHHHCHHH/rB:s1;s1;s1;s4;s5;s6;s6;s6;s9;s9;s4;s12;s13;s13;s13;s16;s16;s16;s14;s14;s14;s15;s15;s15;s5;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s11;s37;s37;s37;s11;s41;s41;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13062.inp" -scrdir="/scratch/" nprocshared=12 mem=22GB #p b97d genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldisp 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=-42,124=31/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5,53=9/2,8 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 34 35 36 37 38 39 40 41 42 43 44 12 1 1 12 12 12 1 1 12 1 12 197 31 12 12 12 1 1 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 196.9666000 30.9737634 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 0 0 1 1 0 1 0 3 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 0 1 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 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) 1 4 5 6 9 11 14 15 16 26 27 28 29 31 33 37 41 2 3 7 8 10 17 18 19 20 21 22 23 24 25 30 32 34 35 36 38 39 40 42 43 44 13 6-311+G(d,p) 12 SDD 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 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 13 15 No pseudopotential on this center. 14 6 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 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 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 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 44 44 44 1.00e+00 60 F Grimme-D3 -0.0747812042 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 0 0 0 0 0 0 0 0 0 0 0 432.1222109999999 AuxInfo=1/0/N:1,37,41,4,33,29,31,27,28,9,6,11,5,26;14,15,16,13;12/E:(2,3)(6,7)(8,9);(1,2,3);/CRV:1.3,4.2,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3;;/rA:44C3HHC3C3CHHC3HC3AuP4CCCHHHHHHHHHC3C3C3C3HC3HC3HHHCHHHCHHH/rB:s1;s1;s1;s4;s5;s6;s6;s6;s9;s9;s4;s12;s13;s13;s13;s16;s16;s16;s14;s14;s14;s15;s15;s15;s5;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s11;s37;s37;s37;s11;s41;s41;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.099379 0.000000 1.099140 1.859822 0.000000 1.391316 2.175176 2.176925 0.000000 2.527108 3.226399 3.259425 1.345554 0.000000 3.011491 3.590362 3.610651 2.446267 1.553678 0.000000 3.884223 4.272345 4.611611 3.234631 2.162361 1.105781 0.000000 3.653755 4.404052 3.989995 3.090600 2.174775 1.106079 1.772848 0.000000 2.537711 2.846076 3.040093 2.730546 2.547154 1.500731 2.142727 2.162915 0.000000 2.891846 2.781074 3.578731 3.192568 3.092805 2.213682 2.423835 3.080284 1.098218 0.000000 2.680535 3.076320 2.665167 3.312975 3.458674 2.562296 3.381189 2.766283 1.370570 2.118255 0.000000 2.615933 3.098358 2.995771 2.110430 3.157428 4.519771 5.232096 5.049503 4.778588 5.123166 5.142531 0.000000 4.857316 5.187802 5.037972 4.419585 5.309892 6.768353 7.417082 7.220725 7.106797 7.417663 7.412620 2.328235 0.000000 5.812711 6.365016 5.697480 5.391278 6.198367 7.595214 8.360408 7.806109 8.007295 8.516487 8.108943 3.490170 1.838582 0.000000 6.017733 6.303126 6.425819 5.261885 5.820397 7.365723 7.797351 7.854456 7.955580 8.187056 8.514983 3.446506 1.839255 2.925981 0.000000 5.632967 5.663019 5.756578 5.567152 6.644625 8.002484 8.652191 8.570409 8.065099 8.216251 8.274778 3.526287 1.838958 2.928746 2.931685 0.000000 5.437157 5.456192 5.379649 5.614984 6.809786 8.054879 8.799670 8.584818 7.954889 8.138623 7.988028 3.684604 2.436277 3.149516 3.896870 1.101917 0.000000 6.706535 6.763812 6.803602 6.571694 7.589371 8.993481 9.626651 9.526878 9.124639 9.292509 9.338842 4.488844 2.445417 3.077110 3.082501 1.103643 1.802582 0.000000 5.575850 5.415477 5.864755 5.542771 6.605699 7.926966 8.480600 8.615659 7.926930 7.932499 8.246910 3.662144 2.436701 3.894509 3.151438 1.101870 1.794580 1.802700 0.000000 5.634651 6.198899 5.324490 5.447887 6.379204 7.655459 8.519535 7.822190 7.905757 8.455377 7.823932 3.657094 2.436514 1.102005 3.892435 3.143198 2.965543 3.399934 4.164169 0.000000 6.854192 7.342511 6.758723 6.427659 7.213126 8.643939 9.371249 8.868793 9.074924 9.548804 9.198896 4.461297 2.445379 1.103490 3.070084 3.085024 3.420514 2.825518 4.089163 1.803386 0.000000 5.856252 6.551142 5.756586 5.241758 5.848210 7.235343 7.981032 7.328446 7.819206 8.420831 7.961131 3.596496 2.435108 1.101917 3.149324 3.894310 4.165770 4.086366 4.763925 1.794091 1.802626 0.000000 6.041001 6.465715 6.472114 5.082248 5.413351 6.964352 7.350859 7.358431 7.739670 8.053606 8.358893 3.534678 2.434988 3.166406 1.102173 3.896957 4.765876 4.098531 4.160834 4.183354 3.429365 2.993221 0.000000 7.023940 7.297708 7.359017 6.322600 6.899928 8.447107 8.890020 8.902072 9.030655 9.271057 9.543143 4.429168 2.448148 3.058714 1.103352 3.104857 4.106476 2.849494 3.443710 4.068129 2.793402 3.386010 1.804378 0.000000 5.990244 6.108165 6.549687 5.258169 5.795036 7.305435 7.626332 7.925239 7.841117 7.927829 8.515682 3.603330 2.436161 3.890590 1.102101 3.131567 4.154145 3.386007 2.952307 4.760664 4.067988 4.174643 1.792404 1.803328 0.000000 3.872705 4.533626 4.575072 2.520450 1.480192 2.613241 2.768455 2.946450 3.902547 4.370161 4.869110 3.620255 5.346957 6.167744 5.417911 6.887478 7.252045 7.702465 6.878232 6.572429 7.084586 5.652517 4.782549 6.461630 5.417974 0.000000 5.003974 5.736952 5.584252 3.730066 2.515974 3.026912 2.969152 2.931290 4.509458 5.082030 5.430088 4.911811 6.516468 7.102229 6.477735 8.155506 8.521372 8.916074 8.213842 7.515153 7.993995 6.422378 5.689867 7.455853 6.560877 1.414562 0.000000 4.429653 4.936105 5.198572 3.073778 2.525222 3.871811 3.948097 4.337117 4.987924 5.281508 5.970994 3.374985 4.620915 5.615807 4.305342 6.153109 6.705303 6.865871 6.084596 6.217299 6.399510 5.167342 3.643254 5.329959 4.211017 1.417484 2.428205 0.000000 6.265324 6.973766 6.851554 4.926700 3.806786 4.412582 4.223365 4.291223 5.895973 6.408661 6.833838 5.751859 6.981866 7.474469 6.604933 8.691565 9.186666 9.328160 8.771476 8.037581 8.241054 6.699917 5.676706 7.479990 6.712765 2.450937 1.404081 2.801032 0.000000 5.106017 5.883608 5.579157 4.003065 2.738347 2.692624 2.651144 2.264555 4.168723 4.852615 4.982860 5.478214 7.255653 7.749597 7.402768 8.867112 9.126438 9.676425 8.951646 8.040091 8.697141 7.058094 6.647962 8.390115 7.517100 2.179819 1.094770 3.427591 2.159898 0.000000 5.814863 6.329515 6.538493 4.449012 3.812293 5.029211 4.960933 5.350084 6.268225 6.567022 7.269098 4.509148 5.255357 6.077727 4.494418 6.846075 7.530559 7.391612 6.817327 6.837074 6.703801 5.506621 3.623257 5.363623 4.444525 2.453871 2.806899 1.400514 2.428048 3.901532 0.000000 4.037587 4.378311 4.866011 2.827369 2.737943 4.181410 4.343362 4.823690 5.024996 5.186028 5.970969 2.709394 3.895012 5.168049 3.631227 5.259081 5.841220 6.010502 5.084734 5.765649 5.927570 4.927417 3.212653 4.706328 3.378668 2.174531 3.422568 1.097067 3.897460 4.336908 2.165245 0.000000 6.612806 7.232995 7.267089 5.223352 4.319301 5.254618 5.080791 5.337613 6.658644 7.059442 7.646939 5.589831 6.431475 7.009144 5.724887 8.110607 8.746934 8.639120 8.156005 7.730054 7.644387 6.278954 4.755931 6.523764 5.784625 2.839299 2.437112 2.433077 1.404457 3.421607 1.406885 3.425119 0.000000 7.151682 7.894926 7.677685 5.856656 4.679115 5.042483 4.787068 4.739672 6.543083 7.099291 7.429576 6.769660 7.984818 8.348482 7.599642 9.725071 10.203076 10.340399 9.840606 8.891260 9.098965 7.504540 6.629920 8.429515 7.749735 3.437914 2.164644 3.896374 1.095368 2.475836 3.423530 4.992710 2.171591 0.000000 6.437623 6.856976 7.176391 5.129941 4.686511 5.982557 5.911896 6.377933 7.131449 7.348586 8.132830 4.807749 5.112089 6.004375 4.001659 6.594068 7.401646 7.016886 6.520617 6.880074 6.476401 5.519393 3.152924 4.757242 3.863429 3.441255 3.902327 2.162716 3.424182 4.996998 1.095574 2.485559 2.175444 4.333850 0.000000 7.688843 8.299407 8.331124 6.297924 5.414468 6.319675 6.093644 6.358965 7.738079 8.124747 8.728858 6.522707 7.112555 7.595391 6.196460 8.783940 9.488443 9.210626 8.845181 8.391782 8.117908 6.825820 5.178996 6.868064 6.273423 3.934503 3.430140 3.426305 2.173324 4.323881 2.175167 4.329646 1.095208 2.506249 2.510590 0.000000 3.391633 3.377405 3.247512 4.395808 4.772555 3.934583 4.602664 4.241108 2.507099 2.678900 1.508887 5.993604 8.180316 8.942017 9.409361 8.758702 8.344098 9.844978 8.657260 8.548208 10.005307 8.943314 9.395880 10.410387 9.344675 6.227396 6.882422 7.218388 8.285263 6.461082 8.564233 7.066515 9.041920 8.903396 9.361349 10.131256 0.000000 4.433370 4.481927 4.202492 5.355223 5.588396 4.555019 5.149943 4.669957 3.216269 3.431323 2.155083 7.012133 9.199437 9.865683 10.439266 9.809646 9.362968 10.888150 9.740688 9.431983 10.939740 9.818330 10.382120 11.439877 10.404652 6.996491 7.489127 8.087568 8.887751 6.931517 9.395361 8.024877 9.757546 9.404527 10.246058 10.833318 1.107061 0.000000 3.319916 3.286466 2.897734 4.527662 5.169222 4.605226 5.399910 4.896600 3.259551 3.482830 2.164155 5.800765 7.837106 8.512229 9.222645 8.267602 7.737473 9.336981 8.225119 8.010370 9.550674 8.607483 9.302078 10.166513 9.214741 6.642710 7.407835 7.528869 8.799577 7.065208 8.899193 7.275933 9.471690 9.471478 9.636066 10.564191 1.106493 1.771271 0.000000 3.587442 3.254460 3.715001 4.588354 4.959965 4.141155 4.614142 4.673049 2.640946 2.339439 2.182306 6.176279 8.361594 9.320765 9.494813 8.826781 8.466224 9.928245 8.587734 8.995764 10.356527 9.385699 9.536580 10.511898 9.302384 6.395590 7.136622 7.285133 8.518286 6.797742 8.641240 7.047333 9.196141 9.183275 9.383131 10.282415 1.102380 1.792661 1.794774 0.000000 3.288787 4.018808 2.874142 3.725816 3.821663 3.089177 4.056383 2.762847 2.536441 3.513202 1.510080 5.348362 7.476639 7.831563 8.663865 8.487809 8.147450 9.491441 8.652442 7.462112 8.932999 7.565001 8.419770 9.636593 8.852241 5.069125 5.421283 6.252314 6.774354 4.857606 7.453751 6.392881 7.684392 7.262054 8.367770 8.729967 2.554781 2.817504 2.819788 3.512394 0.000000 3.362345 4.072796 2.614591 4.041283 4.445295 3.992185 5.018198 3.747910 3.337648 4.214837 2.161201 5.312414 7.282488 7.507456 8.649146 8.156291 7.690168 9.140250 8.396987 6.998263 8.591215 7.332066 8.500786 9.560838 8.904223 5.713519 6.190735 6.770068 7.514975 5.724051 7.996246 6.795760 8.328020 8.051414 8.843168 9.370651 2.729922 3.019095 2.543839 3.767896 1.105306 0.000000 4.359971 5.021194 3.961407 4.751425 4.667123 3.686911 4.498873 3.163604 3.164889 4.079356 2.154051 6.434741 8.554413 8.840956 9.712846 9.587782 9.232942 10.584726 9.759179 8.454427 9.940127 8.521229 9.419784 10.685824 9.909367 5.821164 5.960123 7.094043 7.279101 5.230510 8.231090 7.329472 8.317038 7.628775 9.196634 9.331670 2.910647 2.738913 3.315261 3.893079 1.106958 1.770972 0.000000 3.275845 4.198650 2.966118 3.308177 3.216005 2.697791 3.714974 2.152098 2.716893 3.802761 2.192503 4.892945 6.963317 7.227051 8.035308 8.165982 7.926065 9.123586 8.393391 6.951632 8.326001 6.837481 7.683859 9.000550 8.291045 4.279758 4.525330 5.493529 5.831134 3.975500 6.608601 5.756881 6.756929 6.300826 7.550057 7.777968 3.508039 3.868928 3.771137 4.353468 1.101210 1.787679 1.790899 0.000000 0.2971741 0.1878418 0.1247017 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 600 600 600 600 600 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1138.59035960095 -1138.29170514292 0.298654458035 -1139.59307325625 -1.301368113336 -1139.75229260442 -0.159219348172 -1139.79868653807 -0.046393933642 -1139.80631678173 -0.007630243660 -1139.80805516814 -0.001738386412 -1139.80815968100 -0.000104512862 -1139.80817763137 -0.000017950368 -1139.80818099888 -0.000003367507 -1139.80818112775 -0.000000128870 -1139.80818117680 -0.000000049058 -1139.80818117854 -0.000000001734 -1139.80818117882 -0.000000000283 -1139.80818117881 0.000000000012 -1139.80818117875 0.000000000056 -1139.80818117877 -0.000000000014 -1139.80818118 17 1.045598426013e+03 -6.008525586490e+03 2.124589607206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1149599 IEndB= 1149599 NGot= 2952790016 MDV= 2952030990 LenX= 2952030990 LenY= 2951657058 Requested convergence on RMS density matrix=1.00D-08 within 128 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. PT3587.300S 2023-07-17T15:59:54.000 -9.93894 -9.93543 -9.93482 -9.93327 -9.93242 -9.93237 -9.92495 -9.92491 -9.92368 -9.92322 -9.92277 -9.91787 -9.91653 -6.40869 -4.63205 -4.63203 -4.63010 -4.05089 -2.27806 -2.25570 -2.25292 -0.80736 -0.78552 -0.75553 -0.73574 -0.71703 -0.69580 -0.69154 -0.66028 -0.65980 -0.64901 -0.64409 -0.59656 -0.56629 -0.55662 -0.53189 -0.50743 -0.48735 -0.47714 -0.44747 -0.43942 -0.43370 -0.43260 -0.42669 -0.41758 -0.41447 -0.41415 -0.40547 -0.40014 -0.39284 -0.38950 -0.38866 -0.38765 -0.37466 -0.37311 -0.36598 -0.36062 -0.34976 -0.34664 -0.34296 -0.34239 -0.33885 -0.32777 -0.32178 -0.31986 -0.31442 -0.31176 -0.29359 -0.29166 -0.28290 -0.26784 -0.26014 -0.24396 -0.23787 -0.21859 -0.12305 -0.08527 -0.05845 -0.05717 -0.04444 -0.04081 -0.02710 -0.01864 -0.01434 -0.01016 -0.00276 0.00341 0.00428 0.01204 0.01464 0.01647 0.01684 0.01996 0.02229 0.02547 0.03146 0.03304 0.03552 0.04218 0.04426 0.04578 0.04633 0.05283 0.05627 0.05998 0.06148 0.06301 0.06741 0.07155 0.07219 0.07726 0.07864 0.07958 0.08081 0.08445 0.08504 0.08730 0.09024 0.09306 0.09666 0.09814 0.10310 0.10570 0.10727 0.11245 0.11334 0.11616 0.11740 0.12032 0.12122 0.12649 0.12821 0.13174 0.13321 0.13479 0.14104 0.14441 0.14565 0.15102 0.15580 0.15739 0.15835 0.16063 0.16403 0.16728 0.16738 0.17113 0.17526 0.17563 0.17716 0.18166 0.18529 0.18624 0.18696 0.19286 0.19773 0.19866 0.20118 0.20387 0.20507 0.21027 0.21155 0.21235 0.21564 0.21783 0.21886 0.22109 0.22301 0.22701 0.23054 0.23533 0.23917 0.24059 0.24603 0.24923 0.24971 0.25178 0.25618 0.25712 0.26276 0.26726 0.26937 0.27109 0.27491 0.27798 0.28055 0.28384 0.28613 0.29080 0.29612 0.30121 0.30303 0.30530 0.30831 0.31210 0.32138 0.32348 0.32724 0.33388 0.33833 0.34256 0.34997 0.36260 0.37091 0.38513 0.38821 0.40075 0.40405 0.41350 0.42319 0.42505 0.43707 0.43960 0.45216 0.46849 0.47395 0.47582 0.47928 0.48193 0.48346 0.48904 0.49058 0.49467 0.49941 0.50233 0.50918 0.51167 0.51876 0.52052 0.52439 0.52797 0.53655 0.54199 0.54437 0.55459 0.56198 0.56564 0.57315 0.57553 0.57660 0.58062 0.58419 0.58814 0.59344 0.60004 0.60268 0.60784 0.60997 0.61314 0.62037 0.62527 0.62813 0.63467 0.63642 0.64101 0.64378 0.64769 0.65156 0.65231 0.66074 0.66832 0.67261 0.67525 0.68008 0.68395 0.68818 0.69183 0.69614 0.69976 0.70680 0.71443 0.71818 0.72137 0.72394 0.73073 0.73700 0.74200 0.74578 0.75285 0.76278 0.76862 0.77471 0.77955 0.78580 0.79343 0.79907 0.80027 0.80806 0.82142 0.83563 0.84528 0.85144 0.85779 0.86144 0.86650 0.87398 0.87779 0.89003 0.89745 0.90694 0.91422 0.92027 0.93023 0.93811 0.94708 0.95500 0.96403 0.96934 0.97345 0.98383 0.98542 0.99113 1.01071 1.01732 1.03031 1.03470 1.04336 1.04801 1.06043 1.07673 1.09359 1.13194 1.14267 1.15007 1.15980 1.17415 1.18018 1.19793 1.20383 1.23186 1.24657 1.27139 1.28201 1.29472 1.31319 1.32740 1.33577 1.34225 1.35160 1.35647 1.35837 1.36157 1.37647 1.38374 1.39299 1.40028 1.41001 1.41723 1.42834 1.43621 1.44642 1.44818 1.45676 1.47029 1.47463 1.48395 1.48865 1.49029 1.49103 1.49389 1.49740 1.49846 1.51260 1.51486 1.52117 1.52466 1.52691 1.54166 1.55119 1.55269 1.56029 1.56416 1.56798 1.57695 1.58255 1.58537 1.59358 1.60199 1.62602 1.64054 1.64454 1.65086 1.65699 1.66332 1.66836 1.67989 1.68279 1.69194 1.69282 1.71573 1.72168 1.72894 1.73517 1.74379 1.74866 1.76587 1.77165 1.78951 1.79442 1.80983 1.81721 1.82045 1.83231 1.83619 1.85134 1.85360 1.85690 1.86860 1.87736 1.88566 1.89406 1.90145 1.90417 1.92526 1.92931 1.93723 1.93910 1.94638 1.95432 1.95983 1.97356 1.99010 1.99571 2.01056 2.01784 2.04566 2.05979 2.06308 2.07127 2.07799 2.08156 2.09686 2.11464 2.12648 2.13479 2.14031 2.14566 2.15751 2.20601 2.21066 2.21547 2.23346 2.25246 2.26129 2.26724 2.30762 2.32480 2.33982 2.34652 2.35070 2.35539 2.35712 2.35850 2.36892 2.37716 2.38397 2.39838 2.40998 2.41762 2.42394 2.42777 2.43603 2.43866 2.43950 2.44419 2.45662 2.46828 2.48525 2.48737 2.49213 2.50928 2.51744 2.52465 2.54167 2.54874 2.57656 2.57958 2.58816 2.59459 2.59529 2.60569 2.60786 2.61734 2.62340 2.62921 2.63292 2.64025 2.65630 2.67177 2.69185 2.70559 2.71076 2.72525 2.73345 2.74803 2.75498 2.76204 2.77293 2.78905 2.80306 2.81059 2.81621 2.83366 2.85137 2.86514 2.87339 2.88674 2.88888 2.91634 2.93102 2.96316 2.97921 3.00349 3.00570 3.01794 3.02610 3.06525 3.08090 3.10873 3.13659 3.15951 3.18768 3.19277 3.19751 3.25223 3.26044 3.28702 3.34620 3.41207 3.42509 3.45184 3.48039 3.56548 3.59710 3.60579 3.61290 3.61722 3.62336 3.64274 3.64599 3.64787 3.66506 3.69292 3.71351 3.73133 3.76036 3.79703 3.88586 3.92895 3.93969 4.04322 4.05430 4.12581 4.16585 4.33531 4.34499 4.72060 7.02848 13.73581 13.74978 13.81758 23.41576 23.53983 23.55677 23.71708 23.73514 23.73637 23.74289 23.75422 23.77667 23.78014 23.79877 23.82171 23.86320 23.90054 23.97962 23.98695 24.07184 44.07366 44.16568 44.35681 88.96856 162.89471 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 34 35 36 37 38 39 40 41 42 43 44 C H H C C C H H C H C Au P C C C H H H H H H H H H C C C C H C H C H H H C H H H C H H H -0.873615 0.257603 0.251686 0.007697 0.781134 -0.974822 0.217667 0.200833 0.062109 0.166614 0.658345 0.588705 0.436646 -0.715419 -0.726937 -0.725600 0.225723 0.210113 0.224896 0.226015 0.210871 0.225452 0.233584 0.207973 0.234297 0.967560 -0.136263 -0.590773 -0.490948 0.149857 -0.332627 0.149846 -0.380888 0.150950 0.153243 0.150952 -0.609492 0.180120 0.180401 0.168704 -0.877536 0.187230 0.191389 0.176704 1.00000 -0.1461 -4.5353 -3.5665 5.7715 -132.2893 -102.8028 -83.3358 2.3745 -8.4049 -17.4885 -26.1466 3.3399 22.8068 2.3745 -8.4049 -17.4885 13.1741 33.2199 -296.1182 -8.4380 13.4008 -78.9464 -16.5734 0.0254 -13.1380 -3.3608 -727.9942 -4009.0888 -5585.6118 -145.2041 285.6316 -109.1065 339.5718 169.5647 372.6124 -860.5071 -1094.8044 -1563.4975 127.5165 14.1353 -61.2994 GINC-KIMIK6004 EGARCIA 2023-07-17T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-1139.8081812 RMSD=3.494e-09 Dipole=0.0265768,-1.4021154,-2.4707014 Quadrupole=-19.4393937,2.4830972,16.9562965,1.7653624,-6.2488566,-13.0022986 PG=C01 [X(C17H25Au1P1)] 0 0.268592 -2.454147 1.044911 0 1.244254 -2.953725 0.96042 0 -0.599441 -3.054358 0.737707 0 0.175409 -1.076033 1.211879 0 0.058645 -0.254422 2.271047 0 -0.086288 -0.971228 3.641849 0 0.576443 -0.45498 4.360895 0 -1.120431 -0.826561 4.006583 0 0.27047 -2.427728 3.582484 0 1.332391 -2.668506 3.725425 0 -0.597095 -3.467405 3.370671 0 0.230718 -0.657262 -0.855846 0 0.198515 0.208846 -3.016748 0 -1.499544 0.415493 -3.690749 0 0.952129 1.885858 -3.067296 0 1.109168 -0.783775 -4.268619 0 0.657492 -1.786533 -4.33707 0 1.057472 -0.285942 -5.252244 0 2.161911 -0.884093 -3.959125 0 -1.985835 -0.570743 -3.763378 0 -1.453137 0.881949 -4.689726 0 -2.084983 1.054628 -3.010317 0 0.428794 2.539626 -2.350712 0 0.872155 2.306523 -4.084169 0 2.012822 1.816724 -2.776129 0 0.027152 1.224865 2.229993 0 -0.70076 1.958869 3.195585 0 0.727286 1.947731 1.231726 0 -0.759837 3.36057 3.139115 0 -1.245381 1.434463 3.98736 0 0.665874 3.345697 1.173779 0 1.345677 1.400145 0.509716 0 -0.083404 4.060119 2.126411 0 -1.339713 3.906626 3.891045 0 1.217493 3.879611 0.392156 0 -0.129137 5.153598 2.085262 0 -0.111923 -4.896159 3.367617 0 -0.603814 -5.464601 4.180329 0 -0.388818 -5.40199 2.42327 0 0.979833 -4.97032 3.501077 0 -2.084644 -3.282802 3.187743 0 -2.455167 -3.919502 2.363712 0 -2.618825 -3.611249 4.099954 0 -2.370733 -2.241192 2.973583