Gaussian 09 16-Oct-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP SP #p b3lyp genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=1024) 420.11151099999984 1 1 AuxInfo=1/0/N:27,38,34,36,8,32,33,11,3,6,31,4,2;13,14,15,12;1/E:(3,4)(6,7);(1,2,3);/CRV:2.3,3.3,4.3,6.3,7.3,9.2,11.3;;/rA:41AuCC3CHCHCHHCP4CCCHHHHHHHHHHHCHHHC3C3C3C3HC3HC3HHH/rB:;s1s2;s2;s4;s2s4;s6;s3;s8;s8;s4s8;s1;s12;s12;s12;s15;s15;s15;s13;s13;s13;s14;s14;s14;s11;s11;s6;s27;s27;s27;s2;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-390343.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p b3lyp 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=-5,124=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 41 197 12 12 12 1 12 1 12 1 1 12 31 12 12 12 1 1 1 1 1 1 1 1 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 1.0078250 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 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 1 0 1 1 0 1 0 0 0 1 1 1 1 1 1 1 1 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 (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 8 11 13 14 15 27 31 32 33 34 36 38 5 7 9 10 16 17 18 19 20 21 22 23 24 25 26 28 29 30 35 37 39 40 41 12 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 1 No pseudopotential on this center. 8 6 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 15 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 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 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 41 41 41 1.00e+00 60 F Grimme-D3 -0.0446725567 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 0 420.11151099999984 AuxInfo=1/0/N:27,38,34,36,8,32,33,11,3,6,31,4,2;13,14,15,12;1/E:(3,4)(6,7);(1,2,3);/CRV:2.3,3.3,4.3,6.3,7.3,9.2,11.3;;/rA:41AuCC3CHCHCHHCP4CCCHHHHHHHHHHHCHHHC3C3C3C3HC3HC3HHH/rB:;s1s2;s2;s4;s2s4;s6;s3;s8;s8;s4s8;s1;s12;s12;s12;s15;s15;s15;s13;s13;s13;s14;s14;s14;s11;s11;s6;s27;s27;s27;s2;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.060831 0.000000 2.023146 1.418911 0.000000 4.403124 1.586499 2.430981 0.000000 5.236829 2.290018 3.360249 1.096084 0.000000 4.291941 1.678987 2.537354 1.462939 2.203579 0.000000 4.234170 2.329377 2.607318 2.201739 3.119180 1.097075 0.000000 3.139505 2.401382 1.506117 2.431481 3.431853 2.848530 2.628792 0.000000 3.463858 3.055416 2.139044 3.070372 4.139158 3.042481 2.411701 1.111631 0.000000 3.227710 3.243809 2.147437 3.336546 4.218672 3.930971 3.722875 1.104901 1.749676 0.000000 4.406815 2.489570 2.463338 1.525147 2.286779 2.532983 2.674838 1.555019 2.252319 2.228822 0.000000 2.350664 5.291960 4.373199 6.723386 7.497565 6.515604 6.411170 5.398186 5.583587 5.267276 6.732202 0.000000 3.540654 6.542167 5.426099 7.843394 8.745873 7.518647 7.162535 6.135994 6.031072 5.906733 7.628864 1.840827 0.000000 3.519439 6.264022 5.383024 7.622933 8.267015 7.712837 7.749671 6.313838 6.714044 5.943751 7.536840 1.841364 2.920648 0.000000 3.495228 5.894493 5.333994 7.452792 8.129510 7.014315 7.006388 6.596983 6.756456 6.697425 7.794209 1.841013 2.922542 2.923032 0.000000 3.630981 5.798954 5.296567 7.333444 8.058038 6.690489 6.591505 6.546149 6.559158 6.787279 7.741811 2.436427 3.141330 3.889476 1.102210 0.000000 4.476460 6.984295 6.382427 8.539130 9.211702 8.114448 8.083018 7.598215 7.736378 7.620078 8.835412 2.455241 3.077850 3.072299 1.103283 1.801740 0.000000 3.610150 5.594975 5.259184 7.177449 7.729324 6.812184 6.975475 6.640097 6.945826 6.799765 7.676102 2.436360 3.889403 3.149485 1.102180 1.792163 1.802998 0.000000 3.674031 6.463188 5.388053 7.732835 8.685485 7.222465 6.756926 6.070620 5.793689 5.992380 7.569222 2.438723 1.102240 3.889365 3.148173 2.968164 3.415087 4.166333 0.000000 4.507852 7.517124 6.454707 8.868056 9.738949 8.535834 8.210925 7.215084 7.133580 6.960924 8.694143 2.450005 1.103583 3.068767 3.066966 3.395965 2.813362 4.076199 1.802265 0.000000 3.690748 6.675635 5.421409 7.837286 8.767550 7.650462 7.242185 5.887898 5.769274 5.488129 7.411929 2.438023 1.102149 3.140767 3.890025 4.163437 4.083571 4.761325 1.793367 1.802698 0.000000 3.661051 6.385982 5.365851 7.599618 8.267865 7.832238 7.821373 6.064618 6.481018 5.517808 7.302832 2.438986 3.151139 1.102099 3.891295 4.762343 4.084151 4.166592 4.170643 3.414607 2.972793 0.000000 4.491846 7.289268 6.420203 8.683336 9.331721 8.703334 8.708933 7.358172 7.693443 6.986133 8.615400 2.450199 3.059336 1.103425 3.076596 4.079889 2.817320 3.420725 4.069614 2.797620 3.386766 1.802001 0.000000 3.649648 6.006986 5.328735 7.376428 7.895412 7.558248 7.750989 6.374998 6.923705 6.067486 7.431698 2.438698 3.888224 1.102169 3.138258 4.161229 3.392454 2.965908 4.761951 4.071664 4.165363 1.793511 1.802476 0.000000 4.808751 3.072923 3.033469 2.167161 2.533411 3.459178 3.748163 2.195300 3.078184 2.399051 1.103006 7.050209 8.029126 7.597276 8.207344 8.291130 9.214936 8.027964 8.108422 9.061935 7.738957 7.269097 8.695306 7.414546 0.000000 5.279186 3.377904 3.359257 2.184991 2.821296 2.898391 2.800069 2.227800 2.466505 2.855568 1.103261 7.590545 8.325846 8.482986 8.661694 8.523727 9.703121 8.608149 8.173179 9.414454 8.062350 8.214826 9.546085 8.446904 1.785853 0.000000 5.276637 2.678048 3.800153 2.610783 2.821936 1.506211 2.211198 4.340962 4.485498 5.413747 3.933134 7.301970 8.387406 8.556823 7.448402 7.019996 8.538684 7.130742 8.021199 9.336855 8.675980 8.830363 9.488455 8.314587 4.761977 4.204849 0.000000 6.199172 3.607556 4.623194 3.156623 3.289808 2.120434 2.524397 4.889378 4.886094 5.984083 4.315766 8.256934 9.224439 9.564198 8.431570 7.937926 9.516273 8.167584 8.785148 10.197183 9.473468 9.797793 10.497943 9.366009 5.184210 4.309337 1.106209 0.000000 5.126122 3.052847 4.016901 3.453122 3.789690 2.171172 2.580613 4.785727 4.814670 5.840949 4.695769 6.921989 7.959877 8.301096 6.850213 6.311349 7.913029 6.561799 7.516057 8.853426 8.367781 8.687127 9.155433 8.100078 5.569763 5.025192 1.103177 1.786270 0.000000 5.644435 2.853180 4.192138 2.758554 2.565665 2.175825 3.125225 4.839453 5.194977 5.844038 4.251795 7.631220 8.895933 8.721067 7.704908 7.380637 8.786847 7.237469 8.631794 9.808270 9.208005 9.023511 9.662731 8.342255 4.880656 4.645638 1.101195 1.792850 1.792013 0.000000 3.436401 1.494974 2.567165 2.739843 2.955467 2.694068 3.505317 3.819803 4.482708 4.523685 3.876150 5.267507 6.777288 6.118338 5.474428 5.442068 6.541313 4.926114 6.767339 7.624276 7.098708 6.449135 7.075652 5.658287 4.263742 4.784628 2.956226 4.040653 3.071280 2.716081 0.000000 4.481124 2.518263 3.614131 3.252226 3.001114 3.642886 4.607749 4.679159 5.513062 5.252724 4.410784 6.163689 7.807231 6.680467 6.345280 6.471302 7.346375 5.631551 7.927991 8.594877 8.095515 6.982659 7.636464 6.026575 4.497647 5.346097 3.743340 4.735300 4.051090 3.107899 1.408029 0.000000 3.431540 2.521537 3.240518 3.918309 4.241400 3.416566 4.008091 4.660706 5.107625 5.363467 5.010762 4.800666 6.295199 5.849301 4.577488 4.406115 5.627384 3.996370 6.193797 7.043606 6.819408 6.392336 6.673008 5.436663 5.525035 5.855888 3.352246 4.441672 2.971472 3.264548 1.411789 2.434278 0.000000 5.309287 3.808771 4.829498 4.627654 4.299254 4.862576 5.819651 6.013235 6.819177 6.543017 5.815668 6.587627 8.335335 6.960168 6.439924 6.624466 7.345466 5.552873 8.502523 8.994576 8.749670 7.415577 7.801813 6.167534 5.870552 6.745742 4.668583 5.651106 4.776567 3.906612 2.438947 1.405238 2.807663 0.000000 4.940449 2.726514 3.785537 2.963853 2.471981 3.761331 4.755665 4.547096 5.483723 5.046285 3.992368 6.777739 8.376323 7.170349 7.179683 7.354663 8.178458 6.513680 8.541024 9.208613 8.536978 7.322310 8.179083 6.519330 3.866487 4.904479 4.045831 4.907664 4.601637 3.375660 2.170581 1.095548 3.427521 2.172171 0.000000 4.457213 3.810413 4.555149 5.117189 5.240587 4.695777 5.357476 5.997087 6.494221 6.629898 6.281435 5.332198 6.937473 6.164362 4.707198 4.628217 5.625530 3.884480 6.912537 7.524354 7.582139 6.859742 6.859337 5.590122 6.688485 7.155235 4.363184 5.409306 3.905826 4.034683 2.441853 2.811387 1.402825 2.432811 3.906920 0.000000 3.110179 2.724542 3.123490 4.147274 4.690517 3.348362 3.650285 4.508496 4.727767 5.247617 5.091080 4.411159 5.686988 5.748370 4.160717 3.770291 5.230602 3.812383 5.428371 6.464225 6.255555 6.302840 6.523684 5.534328 5.762520 5.839929 3.364308 4.375103 2.754272 3.614527 2.170610 3.424992 1.096118 3.903737 4.329194 2.172762 0.000000 5.300263 4.314523 5.213996 5.407738 5.266300 5.297801 6.135241 6.573884 7.240216 7.142076 6.621617 6.214540 7.941908 6.716996 5.694267 5.802397 6.541792 4.745822 8.048276 8.501679 8.517013 7.357126 7.431094 5.957208 6.836151 7.539457 4.934027 5.949615 4.719726 4.313083 2.820086 2.435946 2.433207 1.404979 3.428673 1.406364 3.428765 0.000000 6.233058 4.683645 5.707373 5.293268 4.786953 5.706180 6.712378 6.784164 7.661393 7.247084 6.438131 7.457191 9.240831 7.633478 7.332609 7.597334 8.182121 6.397280 9.476299 9.868495 9.619896 8.047884 8.457203 6.754599 6.342219 7.355268 5.492555 6.398843 5.703830 4.616740 3.428480 2.167190 3.902867 1.095211 2.496143 3.427138 4.998931 2.172600 0.000000 4.906216 4.686018 5.292129 6.041777 6.236339 5.448980 5.985384 6.760016 7.141470 7.389002 7.175587 5.387505 6.887915 6.306211 4.406794 4.212591 5.223003 3.596166 6.797280 7.363325 7.659395 7.123720 6.857560 5.799254 7.651038 8.014378 5.020267 6.009298 4.360465 4.803679 3.432127 3.906660 2.166164 3.427323 5.002200 1.095304 2.499245 2.174462 4.335044 0.000000 6.221576 5.409667 6.282765 6.478538 6.276688 6.358989 7.195684 7.656417 8.322532 8.195071 7.702237 6.865659 8.603932 7.238367 6.137907 6.287956 6.862530 5.112715 8.743154 9.059301 9.243171 7.955278 7.843263 6.413039 7.880712 8.620567 5.890204 6.862491 5.617376 5.220163 3.915288 3.428399 3.425813 2.171640 4.333035 2.172745 4.334138 1.095202 2.504403 2.506451 0.000000 0.4178760 0.2059686 0.1580421 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= 573 573 573 573 573 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1099.25287607535 -1099.52867752659 -0.275801451242 -1100.67104537563 -1.142367849045 -1100.74002862587 -0.068983250236 -1100.76662348798 -0.026594862107 -1100.77057627033 -0.003952782350 -1100.77081566584 -0.000239395513 -1100.77083376344 -0.000018097602 -1100.77083624872 -0.000002485277 -1100.77083634724 -0.000000098521 -1100.77083637176 -0.000000024518 -1100.77083637244 -0.000000000683 -1100.77083637290 -0.000000000459 -1100.77083637284 0.000000000059 -1100.77083637294 -0.000000000099 -1100.77083637282 0.000000000122 -1100.77083637 16 1.006332853496e+03 -5.746811568785e+03 2.026321991287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1028936 IEndB= 1028936 NGot= 5502926848 MDV= 5502246905 LenX= 5502246905 LenY= 5501914553 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. PT3015.600S 2023-10-16T10:49:38.000 -10.21501 -10.21121 -10.20457 -10.20081 -10.20075 -10.19991 -10.19980 -10.19962 -10.19912 -10.19890 -10.19802 -10.19724 -6.60274 -4.76375 -4.76374 -4.76139 -4.18975 -2.37904 -2.35749 -2.35403 -0.93880 -0.87456 -0.81500 -0.80147 -0.78709 -0.76704 -0.74163 -0.73595 -0.72215 -0.72198 -0.65223 -0.62986 -0.62270 -0.59688 -0.58263 -0.56390 -0.53496 -0.51122 -0.48978 -0.48384 -0.47602 -0.46864 -0.46506 -0.45825 -0.45809 -0.45412 -0.44188 -0.43714 -0.43211 -0.43148 -0.42670 -0.41714 -0.41133 -0.40949 -0.40376 -0.38889 -0.38194 -0.37929 -0.37731 -0.37193 -0.36838 -0.35364 -0.34509 -0.33310 -0.32800 -0.32733 -0.31525 -0.29715 -0.28768 -0.27459 -0.26631 -0.12132 -0.04454 -0.04165 -0.02628 -0.02544 -0.02022 -0.00731 0.00279 0.00556 0.01034 0.01608 0.02006 0.02465 0.02703 0.02946 0.03075 0.03244 0.03518 0.03643 0.04250 0.04478 0.05243 0.05506 0.05748 0.06127 0.06502 0.06567 0.06925 0.07380 0.07804 0.07947 0.08085 0.08388 0.08878 0.09108 0.09240 0.09406 0.09657 0.09702 0.09926 0.10443 0.10878 0.10949 0.11212 0.11839 0.12104 0.12278 0.12520 0.12563 0.12925 0.13288 0.13431 0.13458 0.14153 0.14396 0.14606 0.14792 0.14920 0.15637 0.15730 0.16150 0.16278 0.16476 0.16725 0.17268 0.17389 0.17870 0.17985 0.18561 0.18682 0.19114 0.19424 0.19502 0.19957 0.20240 0.20407 0.20818 0.21075 0.21234 0.21430 0.21760 0.22240 0.22387 0.22655 0.22834 0.22990 0.23378 0.24014 0.24342 0.24693 0.24947 0.25649 0.25806 0.25876 0.26006 0.26739 0.27087 0.27189 0.27630 0.27959 0.28147 0.28756 0.28881 0.29294 0.29586 0.30133 0.30471 0.30815 0.31195 0.31844 0.31956 0.32318 0.32746 0.33017 0.33271 0.34145 0.34386 0.35261 0.35542 0.35735 0.37424 0.37920 0.38689 0.39583 0.40467 0.41193 0.41735 0.42499 0.43465 0.44835 0.45759 0.47109 0.49178 0.49925 0.50394 0.50623 0.51025 0.51402 0.51608 0.52418 0.52574 0.52747 0.53205 0.53471 0.54040 0.54610 0.55558 0.55848 0.56840 0.58212 0.58688 0.59295 0.60381 0.60602 0.61174 0.61488 0.62018 0.62664 0.62912 0.63589 0.64006 0.64112 0.64640 0.65129 0.65467 0.65620 0.66195 0.67048 0.67154 0.67219 0.67625 0.68351 0.68642 0.69089 0.69206 0.69843 0.70071 0.70328 0.71475 0.71919 0.72356 0.72746 0.73089 0.73812 0.74059 0.74367 0.74874 0.75306 0.75719 0.76039 0.76890 0.77435 0.78346 0.79538 0.79812 0.80739 0.81246 0.81797 0.82506 0.82893 0.83952 0.84376 0.84665 0.85647 0.86686 0.88587 0.89108 0.89839 0.91536 0.91772 0.92986 0.93903 0.94792 0.95960 0.97633 0.98708 1.00484 1.00810 1.01261 1.02422 1.03349 1.04243 1.04739 1.06766 1.07504 1.07797 1.09463 1.10344 1.11012 1.11775 1.12859 1.13990 1.16080 1.17354 1.21705 1.22209 1.22842 1.24082 1.24790 1.26064 1.27886 1.29387 1.31542 1.33458 1.35427 1.36570 1.37018 1.38915 1.40705 1.41809 1.42349 1.42556 1.43297 1.43936 1.45861 1.47660 1.48520 1.49179 1.50648 1.51334 1.52829 1.53181 1.54427 1.55041 1.55239 1.55356 1.55584 1.55862 1.56042 1.56560 1.56756 1.57240 1.57719 1.58359 1.60159 1.60881 1.62042 1.62585 1.62880 1.63664 1.64394 1.64953 1.66071 1.66413 1.66963 1.69404 1.69671 1.69830 1.71111 1.71179 1.72566 1.73270 1.74045 1.74457 1.74971 1.75914 1.76379 1.77705 1.78729 1.79724 1.80502 1.80621 1.80798 1.82218 1.83683 1.85011 1.86725 1.87635 1.88466 1.89038 1.90763 1.91611 1.92102 1.92734 1.93814 1.95485 1.96614 1.97318 1.97944 1.98160 1.99254 1.99733 2.00277 2.00852 2.01440 2.02958 2.04817 2.05896 2.06446 2.07728 2.09747 2.11553 2.12990 2.14195 2.14509 2.15037 2.15243 2.16216 2.18691 2.20396 2.20760 2.21014 2.21094 2.26753 2.27792 2.28880 2.30793 2.32896 2.33990 2.36117 2.37057 2.37991 2.39166 2.41092 2.41829 2.42384 2.42511 2.43008 2.44640 2.45481 2.46466 2.47150 2.47733 2.48398 2.48859 2.49306 2.50177 2.50632 2.52633 2.55099 2.55553 2.56146 2.56913 2.58756 2.60059 2.61250 2.61676 2.64231 2.64580 2.65259 2.65877 2.68068 2.68547 2.69109 2.70423 2.71312 2.72237 2.73279 2.74398 2.76097 2.77452 2.77741 2.79435 2.80808 2.81052 2.82678 2.83546 2.84147 2.85103 2.87782 2.88575 2.89396 2.90349 2.92226 2.92875 2.93364 2.94042 2.94611 2.96930 2.98403 2.99200 3.03841 3.07361 3.08613 3.09856 3.12728 3.15642 3.19592 3.21317 3.23691 3.26266 3.26686 3.35541 3.35807 3.37383 3.38191 3.45328 3.48332 3.51550 3.52196 3.57011 3.62540 3.67520 3.69651 3.70006 3.72418 3.72525 3.73540 3.74336 3.77225 3.79391 3.84634 3.89583 3.92897 3.96653 4.00728 4.11315 4.13717 4.14660 4.18104 4.33445 4.44670 4.47358 4.81375 7.17787 13.99328 14.00945 14.08746 23.56142 23.68478 23.79916 23.82040 23.86623 23.88331 23.88407 23.89022 23.89331 23.92374 23.93496 23.94637 23.99983 24.04083 24.05158 24.13035 43.71650 43.81099 44.05402 88.06684 163.35513 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 Au C C C H C H C H H C P C C C H H H H H H H H H H H C H H H C C C C H C H C H H H 0.472848 1.379581 -1.309921 0.020367 0.203597 -0.272978 0.217405 0.044644 0.230359 0.213811 -0.540426 0.565014 -0.719764 -0.735792 -0.654848 0.211892 0.190546 0.213388 0.207795 0.193389 0.209264 0.211267 0.195249 0.210089 0.177976 0.185784 -0.576371 0.184228 0.185739 0.179301 1.033551 -0.614741 -0.475299 -0.365007 0.152957 -0.337018 0.137533 -0.279968 0.151847 0.150733 0.151977 1.00000 -0.9920 -0.0754 -2.5317 2.7202 -121.3123 -80.7740 -107.2273 6.3804 -2.9142 -15.7660 -18.2078 22.3305 -4.1227 6.3804 -2.9142 -15.7660 2.5312 -243.8509 -12.7614 0.8392 -63.5333 -4.1706 6.3456 -38.9484 -18.7637 10.0331 -864.8470 -5235.0156 -2453.2306 -215.6696 96.0780 -166.3762 -7.3467 85.8823 193.4823 -1018.4172 -564.4246 -1284.0774 55.5701 73.5185 -49.2176 GINC-KIMIK6013 EGARCIA 2023-10-16T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-1100.7708364 RMSD=4.993e-09 Dipole=-0.3535085,-1.1570272,-1.0608271 Quadrupole=-13.5370429,16.6021905,-3.0651476,4.743647,-2.1666578,-11.7216031 PG=C01 [X(C16H23Au1P1)] 0 -0.003531 -0.770162 -0.615361 0 0.305193 2.261919 -0.897957 0 0.357318 0.995255 -1.535258 0 0.792733 3.352004 -1.942466 0 1.329216 4.211866 -1.525065 0 -0.661519 3.30503 -1.79036 0 -1.242155 2.781302 -2.559869 0 0.777298 1.149923 -2.973341 0 -0.099822 0.943232 -3.624235 0 1.503501 0.35985 -3.236437 0 1.363934 2.581672 -3.12838 0 -0.433059 -2.782468 0.521191 0 -1.266486 -4.075522 -0.489776 0 1.081889 -3.596391 1.179282 0 -1.522852 -2.543139 1.985569 0 -2.490003 -2.131868 1.653392 0 -1.688208 -3.502504 2.504713 0 -1.049825 -1.824917 2.674919 0 -2.227167 -3.6844 -0.862668 0 -1.446199 -4.976978 0.120942 0 -0.627792 -4.332696 -1.350394 0 1.762309 -3.830212 0.344429 0 0.8128 -4.526432 1.708584 0 1.591954 -2.909511 1.874125 0 2.464692 2.551228 -3.064918 0 1.089096 3.054217 -4.086686 0 -1.434534 4.29693 -0.961352 0 -1.847675 5.057103 -1.650663 0 -2.279733 3.819427 -0.437302 0 -0.798379 4.803964 -0.219157 0 0.265361 2.438129 0.586061 0 1.326173 3.079189 1.254093 0 -0.81984 1.932952 1.334582 0 1.30902 3.201991 2.65385 0 2.171096 3.473038 0.678582 0 -0.83401 2.053141 2.732177 0 -1.652286 1.446802 0.812887 0 0.231964 2.687451 3.394906 0 2.141427 3.6979 3.164399 0 -1.681776 1.659141 3.302921 0 0.219905 2.78471 4.485714