Gaussian 09 12-Jul-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RM06HF GenECP SP #p m06hf genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=1024) 432.1222109999998 1 1 AuxInfo=1/0/N:26,30,41,37,39,7,35,36,10,3,34,4,6,2;12,13,14,11;1/E:(1,2)(4,5)(7,8);(1,2,3);/CRV:3.3,4.3,5.3,7.3,8.3,10.2,11.3;;/rA:44AuCC3CHCCHHCP4CCCHHHHHHHHHHHCHHHCHHHC3C3C3C3HC3HC3HHH/rB:;s1s2;s2;s4;s2s4;s3;s7;s7;s4s7;s1;s11;s11;s11;s14;s14;s14;s12;s12;s12;s13;s13;s13;s10;s10;s6;s26;s26;s26;s6;s30;s30;s30;s2;s34;s34;s35;s35;s36;s36;s37s39;s37;s39;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25487.inp" -scrdir="/scratch/" nprocshared=12 mem=22GB #p m06hf genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldis 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=-52,124=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 44 197 12 12 12 1 12 12 1 1 12 31 12 12 12 1 1 1 1 1 1 1 1 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 196.9666000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 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 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 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 3 0 0 0 1 0 0 1 1 0 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 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) 2 3 4 6 7 10 12 13 14 26 30 34 35 36 37 39 41 5 8 9 15 16 17 18 19 20 21 22 23 24 25 27 28 29 31 32 33 38 40 42 43 44 11 6-311+G(d,p) 1 SDD 1 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 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 6 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 6 No pseudopotential on this center. 11 15 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 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 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 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= 4033 DFT=T Ex+Corr=M06HF ExCW=0 ScaHFX= 1.000000 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 -0.0055538766 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 0 432.1222109999998 AuxInfo=1/0/N:26,30,41,37,39,7,35,36,10,3,34,4,6,2;12,13,14,11;1/E:(1,2)(4,5)(7,8);(1,2,3);/CRV:3.3,4.3,5.3,7.3,8.3,10.2,11.3;;/rA:44AuCC3CHCCHHCP4CCCHHHHHHHHHHHCHHHCHHHC3C3C3C3HC3HC3HHH/rB:;s1s2;s2;s4;s2s4;s3;s7;s7;s4s7;s1;s11;s11;s11;s14;s14;s14;s12;s12;s12;s13;s13;s13;s10;s10;s6;s26;s26;s26;s6;s30;s30;s30;s2;s34;s34;s35;s35;s36;s36;s37s39;s37;s39;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.055271 0.000000 2.026712 1.414461 0.000000 4.409861 1.590657 2.435201 0.000000 5.217672 2.288200 3.336861 1.096920 0.000000 4.381508 1.725246 2.647821 1.466906 2.197424 0.000000 3.129691 2.405455 1.500842 2.453797 3.400245 3.035141 0.000000 3.389354 3.180577 2.162134 3.234196 4.263363 3.456416 1.109068 0.000000 3.234571 3.142293 2.107112 3.253506 4.025234 4.055550 1.108562 1.744903 0.000000 4.433569 2.499967 2.474760 1.527466 2.272784 2.568394 1.558644 2.272497 2.215526 0.000000 2.349076 5.288696 4.375435 6.730367 7.481585 6.592513 5.381239 5.467728 5.284155 6.760438 0.000000 3.536947 6.497464 5.419894 7.822092 8.708833 7.539174 6.159820 5.914508 6.088404 7.654456 1.841243 0.000000 3.512049 6.313447 5.379918 7.665290 8.294736 7.825007 6.214964 6.444782 5.805587 7.564951 1.841610 2.921316 0.000000 3.508766 5.895468 5.357869 7.463954 8.105971 7.113744 6.622730 6.789333 6.703292 7.830344 1.841669 2.920762 2.920173 0.000000 3.654316 5.772877 5.331471 7.329650 8.015173 6.770285 6.628753 6.703809 6.881379 7.784772 2.438636 3.138742 3.888016 1.102170 0.000000 4.485138 6.987772 6.401660 8.551172 9.191865 8.211029 7.612407 7.734990 7.622548 8.869100 2.453542 3.074019 3.063441 1.103542 1.801675 0.000000 3.626112 5.626462 5.289751 7.208035 7.721113 6.946563 6.645386 6.983918 6.716891 7.714030 2.437795 3.888714 3.149074 1.102200 1.792187 1.803496 0.000000 3.666248 6.377936 5.374953 7.679370 8.614163 7.204160 6.135618 5.776790 6.251021 7.582049 2.438688 1.102155 3.890136 3.155583 2.975346 3.426112 4.172020 0.000000 4.505384 7.480399 6.450798 8.851903 9.706608 8.561900 7.231097 7.010925 7.115406 8.721624 2.451670 1.103520 3.078106 3.056853 3.378962 2.800492 4.069453 1.801830 0.000000 3.689225 6.642680 5.415211 7.827270 8.748783 7.670874 5.899446 5.564722 5.702793 7.445352 2.438225 1.102182 3.133791 3.887968 4.165125 4.074558 4.760657 1.793268 1.802387 0.000000 3.652199 6.443672 5.358558 7.650858 8.313255 7.938551 5.941570 6.117364 5.380260 7.334829 2.437866 3.145394 1.102035 3.888007 4.760695 4.072276 4.168411 4.162601 3.418847 2.958474 0.000000 4.487441 7.330994 6.419374 8.721193 9.353818 8.810106 7.273906 7.444185 6.878699 8.644946 2.453074 3.068471 1.103498 3.068527 4.073148 2.802082 3.411711 4.081133 2.816407 3.387057 1.802402 0.000000 3.637178 6.079918 5.322222 7.430196 7.932521 7.695372 6.242075 6.653578 5.814391 7.450359 2.438241 3.889004 1.102297 3.142108 4.165611 3.393831 2.972385 4.762925 4.082386 4.157454 1.793132 1.802186 0.000000 4.981422 3.168142 3.150073 2.166741 2.469125 3.485744 2.202866 3.022403 2.350696 1.101733 7.242494 8.231464 7.805746 8.376614 8.452455 9.389475 8.184635 8.283307 9.269542 7.962479 7.498426 8.905308 7.599253 0.000000 5.218550 3.331701 3.300648 2.182958 2.869755 2.849775 2.225311 2.461516 2.934439 1.103336 7.523269 8.232758 8.427679 8.614776 8.479898 9.650193 8.579939 8.061352 9.324314 7.972131 8.158758 9.489160 8.399629 1.778810 0.000000 5.347324 2.662913 3.876654 2.561635 2.721305 1.515841 4.503448 4.955238 5.474893 3.937228 7.367947 8.413252 8.648948 7.539549 7.098509 8.630798 7.249067 8.018560 9.366170 8.702782 8.916929 9.578191 8.424866 4.708309 4.187689 0.000000 6.305669 3.605635 4.731967 3.116152 3.181291 2.123414 5.114357 5.454573 6.129189 4.342692 8.358836 9.297999 9.678721 8.558660 8.062194 9.644349 8.311724 8.838582 10.271883 9.547344 9.906075 10.612448 9.489521 5.107683 4.331712 1.106307 0.000000 5.241513 3.047026 4.131267 3.415815 3.701186 2.179026 4.994275 5.340077 5.973007 4.722775 7.032501 8.020262 8.441160 6.989935 6.433138 8.053216 6.734398 7.543287 8.917095 8.427092 8.817936 9.292885 8.263049 5.566774 5.001744 1.103394 1.784850 0.000000 5.631001 2.801135 4.183682 2.685108 2.436167 2.194345 4.879956 5.524639 5.723319 4.199623 7.619615 8.852516 8.739561 7.716474 7.379626 8.802737 7.274845 8.563021 9.769555 9.168042 9.040564 9.679027 8.378734 4.759554 4.617789 1.100408 1.789458 1.791123 0.000000 4.586202 2.794565 3.084420 2.636933 3.535341 1.515523 3.180853 3.082448 4.288896 3.047481 6.681409 7.267763 8.091859 7.307895 6.836438 8.362130 7.364594 6.773207 8.319920 7.331017 8.142760 9.026630 8.166034 4.129995 2.907138 2.533555 2.735036 2.811296 3.502761 0.000000 5.683734 3.697025 4.102057 3.146286 3.861330 2.129990 3.974922 3.820909 5.067001 3.511961 7.778774 8.302716 9.189651 8.383980 7.871062 9.434256 8.435997 7.763194 9.356003 8.336189 9.214456 10.126888 9.260767 4.526694 3.063306 2.786535 2.526985 3.187676 3.779129 1.106076 0.000000 4.257281 3.003684 2.798266 2.852273 3.886147 2.211849 2.519300 2.136069 3.585785 2.692953 6.358751 6.798721 7.700126 7.238173 6.850014 8.257650 7.395934 6.354489 7.883955 6.713510 7.620540 8.646873 7.866440 3.783087 2.468975 3.512583 3.766826 3.819309 4.380549 1.098160 1.777491 0.000000 4.511729 3.198460 3.434861 3.482862 4.350125 2.163962 3.859859 3.666539 4.934652 4.014644 6.362835 6.847442 7.930283 6.795673 6.191166 7.820644 6.921254 6.231807 7.852025 7.035990 8.091567 8.784134 8.065559 5.099826 3.970772 2.750007 3.031864 2.573185 3.786387 1.102912 1.783372 1.787630 0.000000 3.388622 1.496563 2.539046 2.755215 2.972516 2.718880 3.791174 4.582558 4.339654 3.892606 5.224299 6.683169 6.173924 5.408821 5.317162 6.488014 4.903285 6.614484 7.539602 7.030575 6.526151 7.116232 5.757800 4.372375 4.761542 2.887085 3.976172 2.982818 2.628428 3.916399 4.776969 4.333866 4.037995 0.000000 4.381924 2.517791 3.548158 3.286058 3.042137 3.673384 4.588723 5.542029 4.935111 4.431906 6.062460 7.681745 6.682831 6.188883 6.260801 7.205714 5.492211 7.748439 8.473924 8.010227 7.029061 7.621873 6.059969 4.597881 5.377471 3.639264 4.628713 3.919633 2.963053 5.058891 5.798042 5.477012 5.318197 1.407918 0.000000 3.413178 2.523933 3.243444 3.921845 4.250922 3.425953 4.673268 5.254890 5.264829 5.023003 4.781915 6.186091 5.953677 4.550238 4.283980 5.613193 4.054165 6.007513 6.947916 6.731754 6.502228 6.759659 5.613329 5.638860 5.795846 3.311343 4.394995 2.900712 3.240456 4.300478 5.202618 4.797763 4.044400 1.411498 2.434191 0.000000 5.194687 3.808918 4.764429 4.659788 4.341700 4.886546 5.920432 6.845506 6.211956 5.836926 6.456880 8.174144 6.958646 6.226394 6.338961 7.150843 5.355252 8.278373 8.835331 8.637454 7.467526 7.777671 6.210433 5.974423 6.776507 4.558104 5.526031 4.621616 3.776276 6.237511 6.968756 6.731541 6.343105 2.438822 1.405369 2.807658 0.000000 4.833141 2.723906 3.704078 3.007330 2.524159 3.797352 4.422942 5.467401 4.664285 4.014904 6.668665 8.262645 7.141663 7.015128 7.153806 8.025548 6.350692 8.383855 9.096931 8.465100 7.343332 8.136381 6.500657 3.948878 4.975151 3.936448 4.796147 4.475608 3.205233 5.239872 5.885597 5.570231 5.705909 2.170073 1.095596 3.427112 2.172911 0.000000 4.405467 3.812378 4.540065 5.127613 5.259911 4.704135 5.983929 6.612975 6.474017 6.295986 5.269892 6.784945 6.257831 4.599223 4.396496 5.540615 3.864877 6.674781 7.381492 7.463829 6.969713 6.931150 5.771568 6.806188 7.111849 4.303549 5.334598 3.799808 4.000728 5.640364 6.482661 6.190974 5.321639 2.441586 2.811368 1.402904 2.432750 3.906949 0.000000 3.153622 2.725551 3.163428 4.136520 4.686344 3.347573 4.571467 4.930821 5.262808 5.096209 4.454960 5.608517 5.892796 4.243394 3.765197 5.312348 4.001270 5.267874 6.403082 6.180836 6.430123 6.654487 5.753074 5.870371 5.740294 3.368488 4.373471 2.754923 3.639860 3.837676 4.780885 4.303029 3.354673 2.169186 3.424119 1.096083 3.903703 4.327529 2.173990 0.000000 5.205562 4.315862 5.170051 5.430278 5.299191 5.313333 6.515234 7.307297 6.883345 6.640362 6.099191 7.767564 6.757020 5.494806 5.500609 6.365317 4.589224 7.797626 8.330837 8.389451 7.438569 7.446224 6.069899 6.950203 7.535632 4.842900 5.839609 4.575729 4.231601 6.485477 7.267706 7.037076 6.348187 2.820127 2.436223 2.433491 1.405051 3.429329 1.406485 3.429741 0.000000 6.101259 4.683207 5.630037 5.331177 4.836515 5.732367 6.666121 7.654950 6.859808 6.460926 7.301219 9.067784 7.599774 7.078471 7.279449 7.942773 6.143846 9.244415 9.693423 9.502239 8.079985 8.399058 6.752562 6.436938 7.412802 5.372004 6.258137 5.538343 4.470326 7.149223 7.822142 7.631949 7.334889 3.428363 2.167241 3.902923 1.095273 2.497048 3.427218 4.998956 2.172742 0.000000 4.875194 4.688354 5.291235 6.047191 6.251599 5.451582 6.767940 7.283093 7.281326 7.188207 5.345466 6.728539 6.430114 4.333218 3.984749 5.171654 3.649201 6.541858 7.213999 7.530329 7.251273 6.961551 6.026386 7.770772 7.952426 4.979729 5.950047 4.277856 4.801404 6.200708 7.035321 6.766746 5.704761 3.431903 3.906667 2.166295 3.427257 5.002253 1.095320 2.501227 2.174446 4.335135 0.000000 6.119929 5.410981 6.236612 6.502131 6.311875 6.372862 7.592050 8.382571 7.921729 7.721389 6.733626 8.409394 7.271706 5.903629 5.943453 6.648450 4.919081 8.468982 8.864422 9.100376 8.035664 7.848956 6.524393 7.995245 8.620901 5.797763 6.744884 5.468477 5.144397 7.531978 8.292237 8.108567 7.342411 3.915335 3.428680 3.426170 2.171749 4.333834 2.173023 4.335521 1.095209 2.504607 2.506620 0.000000 0.3797190 0.1927911 0.1501876 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= 602 602 602 603 604 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1138.02576916730 -1138.83198410188 -0.806214934582 -1139.53035729889 -0.698373197014 -1139.54524332429 -0.014886025392 -1139.55007419437 -0.004830870082 -1139.55115014235 -0.001075947982 -1139.55135642122 -0.000206278869 -1139.55141245316 -0.000056031939 -1139.55141886081 -0.000006407651 -1139.55142020787 -0.000001347066 -1139.55142050683 -0.000000298958 -1139.55142054081 -0.000000033979 -1139.55142054650 -0.000000005690 -1139.55142054731 -0.000000000804 -1139.55142054760 -0.000000000296 -1139.55142054775 -0.000000000146 -1139.55142054762 0.000000000125 -1139.55142054780 -0.000000000178 -1139.55142054765 0.000000000153 -1139.55142055 19 1.044927342361e+03 -6.153447567924e+03 2.196991402314e+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. PT8531.100S 2023-07-12T20:02:56.000 -11.01156 -10.99940 -10.99791 -10.99749 -10.99513 -10.99466 -10.99417 -10.99348 -10.98782 -10.98757 -10.98743 -10.98735 -10.98503 -7.15725 -5.30733 -5.30723 -5.30720 -4.62679 -2.70431 -2.67616 -2.67484 -1.15537 -1.09439 -1.03281 -1.00234 -0.99526 -0.97071 -0.95010 -0.93164 -0.91810 -0.91526 -0.91498 -0.82840 -0.81002 -0.79888 -0.75375 -0.74062 -0.73340 -0.69628 -0.67825 -0.66678 -0.63967 -0.63123 -0.62364 -0.62005 -0.61507 -0.61017 -0.60996 -0.59529 -0.58878 -0.58226 -0.58031 -0.57832 -0.56993 -0.56225 -0.55946 -0.55395 -0.55260 -0.54136 -0.53583 -0.52646 -0.51880 -0.50890 -0.50756 -0.50056 -0.49965 -0.49597 -0.48408 -0.47868 -0.46832 -0.42679 -0.41674 -0.40847 -0.38789 -0.37421 -0.04375 -0.02179 -0.00648 -0.00460 0.00156 0.01350 0.01465 0.01850 0.02019 0.02333 0.02846 0.03088 0.03116 0.03542 0.03794 0.04016 0.04415 0.04806 0.05002 0.05477 0.05593 0.05812 0.06276 0.06911 0.07122 0.07167 0.07412 0.07776 0.08061 0.08404 0.09027 0.09343 0.10023 0.10098 0.10202 0.10555 0.11114 0.11398 0.11954 0.12135 0.12490 0.12895 0.13317 0.13685 0.13833 0.14175 0.14466 0.14585 0.14650 0.15296 0.15485 0.15800 0.16101 0.16355 0.16436 0.16791 0.17272 0.17471 0.17804 0.18328 0.18381 0.18783 0.19111 0.19428 0.19676 0.20083 0.20395 0.20656 0.20937 0.21126 0.21501 0.21705 0.22035 0.22367 0.22440 0.23155 0.23413 0.24046 0.24187 0.24315 0.24460 0.25173 0.25354 0.26068 0.26361 0.26645 0.26919 0.27318 0.28033 0.28107 0.28285 0.28664 0.29004 0.29345 0.29469 0.29865 0.30289 0.30584 0.30915 0.31227 0.31762 0.32552 0.32748 0.32882 0.33143 0.33601 0.33854 0.34079 0.35012 0.35676 0.35969 0.36212 0.36561 0.37143 0.37629 0.37826 0.38039 0.38633 0.39237 0.39547 0.40147 0.40359 0.40765 0.41550 0.41967 0.42044 0.42989 0.44590 0.44771 0.45886 0.46245 0.47338 0.48310 0.49543 0.50456 0.51012 0.52480 0.52986 0.53767 0.54986 0.56383 0.56973 0.57166 0.58288 0.58784 0.58821 0.59457 0.59617 0.60492 0.60888 0.61642 0.61843 0.62754 0.63064 0.63268 0.64091 0.64685 0.65515 0.66053 0.66975 0.67843 0.68578 0.69609 0.69713 0.70511 0.70596 0.71304 0.71864 0.72591 0.72767 0.73588 0.74082 0.75137 0.75302 0.75442 0.75955 0.76036 0.76281 0.77006 0.77295 0.77419 0.77694 0.77911 0.78320 0.78694 0.78953 0.79349 0.79426 0.80368 0.80598 0.81444 0.82224 0.82341 0.82666 0.82897 0.83555 0.83900 0.84427 0.85027 0.85524 0.85577 0.86125 0.86535 0.86876 0.87271 0.87906 0.88632 0.89890 0.90022 0.90333 0.91171 0.91517 0.92155 0.93033 0.93741 0.94379 0.95066 0.96349 0.97746 0.98190 0.98408 1.00073 1.00352 1.01414 1.01637 1.02013 1.02847 1.04871 1.06466 1.07105 1.09481 1.10133 1.11739 1.13170 1.13526 1.16011 1.17897 1.19061 1.20316 1.20832 1.21645 1.23445 1.24037 1.24796 1.26599 1.27231 1.27889 1.30678 1.32962 1.34183 1.35122 1.35482 1.37146 1.37739 1.39416 1.42462 1.44725 1.45180 1.46461 1.46897 1.48520 1.49757 1.50820 1.53403 1.54143 1.54215 1.54338 1.54736 1.55347 1.55451 1.56415 1.56782 1.58146 1.59128 1.59773 1.60854 1.61424 1.61880 1.62324 1.62826 1.63040 1.63326 1.64507 1.64751 1.65397 1.66034 1.66426 1.66873 1.67729 1.67980 1.68845 1.69056 1.69744 1.70105 1.71180 1.71624 1.72392 1.73553 1.73850 1.74508 1.75010 1.76112 1.76839 1.77213 1.78494 1.78735 1.78836 1.79130 1.79344 1.79815 1.80275 1.82358 1.82475 1.83696 1.83952 1.84069 1.84425 1.84778 1.85690 1.86521 1.87490 1.88576 1.90116 1.91143 1.91577 1.92405 1.92849 1.93537 1.94774 1.95374 1.96908 1.96990 1.98337 1.99038 2.00406 2.00808 2.01379 2.01877 2.02203 2.02673 2.03168 2.04215 2.04658 2.06058 2.07148 2.07686 2.08283 2.09926 2.10577 2.10954 2.13515 2.15599 2.16218 2.16553 2.17212 2.17467 2.17672 2.20177 2.20296 2.21789 2.22060 2.22566 2.23242 2.27138 2.28582 2.29825 2.33607 2.34540 2.38330 2.39533 2.41527 2.43229 2.44581 2.47046 2.47764 2.49086 2.49379 2.49698 2.49794 2.50330 2.52131 2.52790 2.53121 2.53434 2.54028 2.55012 2.55217 2.55835 2.56037 2.56617 2.57678 2.58429 2.58934 2.59546 2.61876 2.62400 2.62527 2.64635 2.65593 2.67451 2.69107 2.71880 2.72326 2.75167 2.76349 2.76708 2.77728 2.78263 2.79404 2.80312 2.80641 2.81198 2.82137 2.83217 2.85374 2.85560 2.86836 2.88368 2.91366 2.91710 2.92633 2.95451 2.97825 2.98862 3.01206 3.02204 3.03855 3.04344 3.06234 3.06905 3.07384 3.10372 3.11133 3.11673 3.14063 3.14799 3.14937 3.18200 3.20432 3.21481 3.24450 3.26082 3.27159 3.28152 3.29686 3.31177 3.31632 3.32760 3.36040 3.44957 3.46277 3.47975 3.50545 3.60142 3.61703 3.63345 3.67886 3.75412 3.80099 3.81901 3.87566 3.88589 3.89102 3.91595 3.91735 3.93060 3.93666 3.95971 3.96876 3.98697 4.00227 4.04609 4.11336 4.15850 4.18468 4.24758 4.26570 4.28932 4.33430 4.37925 4.46407 4.51029 4.78204 7.41469 14.13832 14.15680 14.23328 23.69652 23.81955 23.88188 23.94983 23.98404 24.01123 24.01399 24.01639 24.02060 24.04103 24.05570 24.07258 24.08149 24.11468 24.15104 24.16887 24.23424 44.10295 44.19678 44.44268 89.13262 163.44967 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 Au C C C H C C H H C P C C C H H H H H H H H H H H C H H H C H H H C C C C H C H C H H H 0.830857 0.515198 -0.884474 -0.507398 0.304713 0.677761 -0.328083 0.343937 0.333244 -0.884661 0.167439 -0.913159 -0.914063 -0.862803 0.305161 0.273981 0.303477 0.297184 0.274849 0.298572 0.300720 0.276367 0.299960 0.287115 0.307199 -0.882379 0.276557 0.290282 0.268732 -0.847579 0.276292 0.252060 0.283953 1.152685 -0.725241 -0.447419 -0.457125 0.239134 -0.397981 0.225755 -0.272464 0.220671 0.219817 0.221155 1.00000 -0.6658 4.3793 1.7043 4.7462 -123.4527 -70.9499 -118.8253 0.9741 2.2866 -7.6839 -19.0434 33.4594 -14.4160 0.9741 2.2866 -7.6839 -131.0814 -376.2263 -285.3701 -66.2573 -134.3626 -81.3996 -36.5311 -164.2314 -106.7853 0.8791 -1641.8817 -6048.2229 -2453.9436 -290.2443 -455.1311 -478.9003 -477.8510 -481.9754 -467.2677 -1334.3049 -641.0148 -1612.6306 -88.0336 -237.0797 -128.6158 GINC-KIMIK6004 EGARCIA 2023-07-12T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-1139.5514205 RMSD=5.877e-09 Dipole=-1.0123317,-0.6933159,-0.84422 Quadrupole=-14.1583006,24.876221,-10.7179203,0.7242433,1.7000379,-5.7127957 PG=C01 [X(C17H25Au1P1)] 0 -0.055872 0.039418 -0.01602 0 0.532415 3.015191 0.349183 0 0.052746 2.001341 -0.512632 0 0.542653 4.386116 -0.457445 0 1.396731 5.044956 -0.258163 0 -0.532175 4.359263 0.540472 0 -0.246914 2.547708 -1.877994 0 -1.299787 2.347799 -2.163524 0 0.34121 1.945253 -2.599152 0 0.190717 4.043431 -1.903771 0 -0.154995 -2.222066 0.611693 0 -1.72214 -3.075582 0.158105 0 1.17904 -3.246064 -0.138845 0 0.016663 -2.477656 2.427444 0 -0.807888 -1.962883 2.946966 0 -0.011515 -3.554541 2.66688 0 0.973127 -2.046786 2.765634 0 -2.571543 -2.549715 0.623642 0 -1.700268 -4.122513 0.506261 0 -1.845238 -3.052581 -0.93694 0 1.094051 -3.204941 -1.236828 0 1.094294 -4.292723 0.200316 0 2.15971 -2.839796 0.158293 0 1.07461 4.178016 -2.547537 0 -0.604068 4.705706 -2.287253 0 -0.291989 5.035345 1.875761 0 -0.790213 6.022286 1.835331 0 -0.741436 4.465428 2.706827 0 0.775085 5.194154 2.092625 0 -2.000882 4.186656 0.208934 0 -2.443806 5.195586 0.112586 0 -2.199283 3.648313 -0.727431 0 -2.523579 3.668617 1.03042 0 1.358615 2.688658 1.553538 0 2.72601 3.022533 1.585046 0 0.787942 2.001391 2.646389 0 3.51544 2.665952 2.691713 0 3.173734 3.555003 0.738672 0 1.578208 1.64177 3.748338 0 -0.278885 1.750896 2.623381 0 2.944911 1.973025 3.772693 0 4.579012 2.927222 2.704972 0 1.125107 1.109178 4.591411 0 3.561803 1.695557 4.634051