Gaussian 16 10-Dec-2024 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 22 22 (5D, 7F) def2QZVP RB3LYP def2QZVP SP #pb3lyp/Def2QZVP 5d 7f scrf=(smd,solvent=1,4-dioxane) nosymm empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 229.9842 0 1 AuxInfo=1/0/N:1;4;7;11;14;17;21;22;2;3;5;6;8;9;10;12;13;15;16;18;19;20/rA:22nC0H0H0C0H0H0C0H0H0H0C0H0H0C0H0H0C0H0H0H0Se0Se0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:2.041,-.2062,-.4384;2.1643,-1.2453,-.7408;1.4596,-.1715,.4824;3.3847,.4939,-.2735;3.2254,1.5458,-.0175;3.928,.4785,-1.2229;4.2326,-.1734,.8121;4.4338,-1.2199,.5686;5.1937,.334,.9238;3.7267,-.1469,1.7808;-2.0419,.2096,-.4399;-2.1682,1.2487,-.741;-1.4597,.1753,.4804;-3.3836,-.4943,-.2748;-3.2214,-1.546,-.02;-3.9276,-.4794,-1.224;-4.2326,.1698,.8118;-4.4368,1.216,.5695;-5.1924,-.3403,.9237;-3.7261,.1438,1.7803;.9584,.6888,-1.8606;-.9578,-.681,-1.8638; g16 /aplic/Gaussian/g16b01_iqtc09/g16/l1.exe "/scratch/3308123.1.iqtc12.q/Gau-3647700.inp" -scrdir="/scratch/3308123.1.iqtc12.q/" mem=3GB nprocshared=8 #p b3lyp/Def2QZVP 5d 7f scrf=(smd,solvent=1,4-dioxane) nosymm empirica 1/38=1,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=45,7=101,8=11,11=2,25=1,27=11,30=1,70=32201,72=31,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=31,87=11/2 6/7=2,8=2,9=2,10=2,28=1,87=11/1 99/5=1,9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 12 1 1 1 80 80 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 79.9165205 79.9165205 0 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 0 1 1 1 0 0 -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 /aplic/Gaussian/g16b01_iqtc09/g16/l101.exe) 0.10000e-02 0.10000e-05 F 22 1.00e+00 60 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. Grimme-D3 -0.0169278544 PCM SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.9842 AuxInfo=1/0/N:1;4;7;11;14;17;21;22;2;3;5;6;8;9;10;12;13;15;16;18;19;20/rA:22nC0H0H0C0H0H0C0H0H0H0C0H0H0C0H0H0C0H0H0H0Se0Se0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:2.041,-.2062,-.4384;2.1643,-1.2453,-.7408;1.4596,-.1715,.4824;3.3847,.4939,-.2735;3.2254,1.5458,-.0175;3.928,.4785,-1.223;4.2326,-.1734,.8121;4.4338,-1.2199,.5686;5.1937,.334,.9238;3.7267,-.1469,1.7808;-2.0419,.2096,-.4399;-2.1682,1.2487,-.741;-1.4597,.1753,.4804;-3.3836,-.4943,-.2748;-3.2214,-1.546,-.02;-3.9276,-.4794,-1.224;-4.2326,.1698,.8118;-4.4368,1.216,.5695;-5.1924,-.3403,.9237;-3.7261,.1438,1.7802;.9584,.6888,-1.8606;-.9578,-.681,-1.8638; 0.000000 1.089181 0.000000 1.089521 1.773707 0.000000 1.524115 2.175460 2.172576 0.000000 2.156309 3.072355 2.513406 1.094212 0.000000 2.155316 2.512882 3.069846 1.094073 1.756662 0.000000 2.523435 2.799689 2.792524 1.530566 2.158286 2.158457 0.000000 2.786955 2.620310 3.154790 2.178752 3.074541 2.519903 1.093127 0.000000 3.476694 3.800399 3.794000 2.175274 2.495744 2.496295 1.092635 1.765910 0.000000 2.787450 3.163264 2.612704 2.178942 2.520055 3.074789 1.093225 1.766574 1.765819 0.000000 4.103988 4.460838 3.640892 5.436555 5.450563 6.027065 6.409599 6.707839 7.364081 6.191528 0.000000 4.463793 4.999006 4.083413 5.623394 5.450050 6.163559 6.738263 7.169053 7.603057 6.561778 1.089183 0.000000 3.639271 4.079523 2.939783 4.913008 4.906799 5.658695 5.712566 6.057025 6.670087 5.356613 1.089514 1.773697 0.000000 5.434686 5.617838 4.912641 6.840042 6.921543 7.436753 7.700031 7.896185 8.700227 7.409621 1.524110 2.175437 2.172597 0.000000 5.446313 5.441996 4.904389 6.918479 7.149867 7.527258 7.624805 7.684695 8.674077 7.312707 2.156279 3.072322 2.513301 1.094204 0.000000 6.026272 6.158826 5.659365 7.437774 7.531490 7.913843 8.415924 8.583412 9.406066 8.229673 2.155343 2.512993 3.069878 1.094080 1.756659 0.000000 6.408000 6.733017 5.711932 7.701054 7.629165 8.416177 8.472159 8.780515 9.428481 8.024330 2.523423 2.799507 2.792687 1.530566 2.158312 2.158432 0.000000 6.708176 7.165786 6.058011 7.899807 7.691749 8.586426 8.783329 9.198949 9.677318 8.364622 2.786936 2.620097 3.154999 2.178760 3.074564 2.519900 1.093127 0.000000 7.361708 7.596718 6.668727 8.700297 8.677748 9.405350 9.427107 9.672819 10.408016 8.962251 3.476685 3.800249 3.794134 2.175276 2.495796 2.496252 1.092633 1.765908 0.000000 6.188989 6.556028 5.354877 7.409664 7.315832 8.229012 8.023595 8.361295 8.962869 7.458419 2.787433 3.163018 2.612880 2.178930 2.520062 3.074766 1.093227 1.766570 1.765825 0.000000 1.998979 2.539457 2.545767 2.905844 3.044817 3.044639 4.313578 4.650045 5.081074 4.649940 3.354033 3.367806 3.404527 4.771481 5.084520 5.063881 5.861523 5.940572 6.829561 5.957906 0.000000 3.354050 3.365492 3.407025 4.771395 5.085901 5.062205 5.861515 5.939350 6.829500 5.959228 1.999013 2.539558 2.545664 2.905937 3.044983 3.044696 4.313649 4.650030 5.081169 4.650047 2.355388 0.000000 1.5535070 0.4096620 0.3619853 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1046 1046 1046 1046 1046 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -5040.01237720376 -5040.14657400282 -0.134196799067 -5040.38692771835 -0.240353715529 -5040.49219045419 -0.105262735839 -5040.51169747414 -0.019507019949 -5040.51230647626 -0.000609002119 -5040.51233866793 -0.000032191669 -5040.51234018619 -0.000001518256 -5040.51234029017 -0.000000103988 -5040.51234029564 -0.000000005470 -5040.51234029600 -0.000000000361 -5040.51234030 11 5.031125345309e+03 -1.397029304860e+04 2.928833255195e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 402653184 LenX= 400200352 LenY= 398980432 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. PT5180.800S Tue Dec 10 09:40:15 2024 -52.11203 -52.11070 -52.11070 -52.10801 -52.10801 -10.19435 -10.19435 -10.17579 -10.17579 -10.16316 -10.16316 -7.80612 -7.80609 -5.75173 -5.75161 -5.74744 -5.74742 -5.73906 -5.73906 -2.10642 -2.10472 -2.10468 -2.10387 -2.09761 -2.09758 -2.09426 -2.09419 -2.09305 -2.09266 -0.80097 -0.79454 -0.73837 -0.70104 -0.65562 -0.60565 -0.58629 -0.57326 -0.47195 -0.47092 -0.42738 -0.42603 -0.41422 -0.39850 -0.39666 -0.39065 -0.35339 -0.35054 -0.33984 -0.33882 -0.32705 -0.31557 -0.29808 -0.22663 -0.22369 -0.04595 0.00692 0.00746 0.02828 0.04112 0.04668 0.05512 0.05523 0.06134 0.06389 0.07544 0.09330 0.09999 0.10319 0.10601 0.11040 0.11877 0.11968 0.12444 0.13147 0.14537 0.14638 0.14811 0.15925 0.16326 0.17131 0.17272 0.17708 0.19351 0.20739 0.20824 0.21030 0.21595 0.21672 0.22729 0.23163 0.24428 0.25025 0.26115 0.27868 0.27901 0.28096 0.29158 0.30481 0.31568 0.31840 0.31957 0.32999 0.33460 0.33585 0.33797 0.33947 0.34123 0.34227 0.35001 0.35189 0.35863 0.36279 0.36847 0.37472 0.38504 0.40491 0.41403 0.41450 0.44826 0.45969 0.47157 0.47795 0.49606 0.49686 0.50382 0.51011 0.51593 0.51940 0.54003 0.54030 0.54981 0.56218 0.56483 0.57272 0.57830 0.59079 0.59524 0.59788 0.61224 0.61776 0.62696 0.63227 0.65357 0.66023 0.67792 0.68598 0.68961 0.69819 0.70364 0.70816 0.71256 0.71993 0.72043 0.72119 0.73899 0.74102 0.75330 0.77088 0.77841 0.78265 0.78595 0.79605 0.80667 0.80701 0.81553 0.82158 0.82230 0.82301 0.83571 0.84304 0.85379 0.85897 0.86389 0.86785 0.87746 0.88309 0.88356 0.90094 0.90417 0.91511 0.91918 0.92093 0.92796 0.93284 0.94036 0.96149 0.96273 0.96996 0.97441 0.97611 0.98457 0.98847 1.00286 1.00520 1.01362 1.01967 1.02693 1.03328 1.05450 1.06383 1.06943 1.08679 1.08904 1.09040 1.09453 1.11108 1.12095 1.12224 1.13285 1.16218 1.16992 1.18253 1.19136 1.19469 1.19737 1.20127 1.21976 1.22457 1.22837 1.23795 1.25390 1.27145 1.27180 1.28028 1.28664 1.29424 1.29991 1.30467 1.31742 1.32058 1.32166 1.33491 1.35544 1.35946 1.37343 1.40904 1.41260 1.42386 1.43935 1.44309 1.45018 1.45079 1.46026 1.46087 1.46693 1.48273 1.48569 1.49609 1.50413 1.50586 1.53160 1.53569 1.54806 1.56472 1.57857 1.59206 1.60415 1.60513 1.62226 1.63447 1.67204 1.71009 1.71910 1.73744 1.75454 1.79307 1.80353 1.80458 1.81618 1.81891 1.83442 1.83889 1.87003 1.87138 1.90035 1.90574 1.90822 1.91604 1.92448 1.94952 1.95375 1.96174 1.96893 1.98194 1.98755 1.99046 1.99707 2.00833 2.01348 2.01959 2.02981 2.03475 2.03874 2.03937 2.04355 2.04905 2.05647 2.05856 2.05950 2.06314 2.07050 2.07114 2.07603 2.09738 2.09951 2.11436 2.11936 2.12189 2.12787 2.14351 2.14787 2.16050 2.16584 2.16909 2.17436 2.17481 2.17924 2.18883 2.18925 2.19730 2.20579 2.22720 2.24786 2.24929 2.27296 2.27358 2.28906 2.29120 2.30797 2.30832 2.31390 2.33240 2.33960 2.34946 2.35266 2.35639 2.36400 2.37626 2.38023 2.38178 2.38912 2.39198 2.41925 2.41977 2.43933 2.44146 2.45120 2.47254 2.47499 2.48089 2.49304 2.50088 2.51070 2.51301 2.51729 2.53020 2.54097 2.54388 2.56920 2.57291 2.57843 2.58662 2.58844 2.58964 2.61182 2.62225 2.62579 2.63616 2.64837 2.66444 2.67176 2.68311 2.68966 2.69987 2.72392 2.73057 2.74104 2.74568 2.75211 2.75856 2.76207 2.77462 2.79000 2.80046 2.80587 2.80710 2.81342 2.82277 2.82509 2.82651 2.83217 2.83234 2.84525 2.86204 2.87151 2.87779 2.88330 2.88423 2.90181 2.91397 2.92009 2.92518 2.92531 2.93258 2.93856 2.94319 2.94912 2.95489 2.96904 2.98257 2.99226 3.01496 3.02993 3.03626 3.04101 3.05684 3.06337 3.06755 3.06873 3.08967 3.09189 3.10865 3.11070 3.14226 3.16010 3.16144 3.17045 3.19344 3.21199 3.21585 3.22091 3.23121 3.24246 3.25504 3.27451 3.28778 3.29587 3.30523 3.30791 3.32195 3.33531 3.34464 3.35119 3.37776 3.37820 3.38684 3.38859 3.40805 3.41784 3.43048 3.44247 3.45457 3.46592 3.48363 3.50827 3.54181 3.55734 3.56336 3.58601 3.60693 3.61508 3.63207 3.63400 3.67039 3.67471 3.69417 3.70415 3.71742 3.73196 3.73755 3.74932 3.75124 3.76398 3.77615 3.77799 3.79293 3.79356 3.86720 3.87399 3.87803 3.88632 3.90357 3.90385 3.91033 3.91120 3.93057 3.93087 3.96508 3.96602 3.97863 3.99494 4.01581 4.01970 4.03126 4.03401 4.09143 4.11705 4.12888 4.13414 4.18346 4.18481 4.22007 4.24456 4.27269 4.28591 4.33592 4.34099 4.34369 4.49653 4.57510 4.58005 4.58441 4.61763 4.61939 4.65317 4.66800 4.67232 4.69887 4.71599 4.75736 4.79492 4.87633 5.02610 5.06233 5.10725 5.10966 5.11514 5.11630 5.18933 5.19022 5.21284 5.29522 5.29892 5.31728 5.31855 5.37780 5.38853 5.44237 5.44586 5.44916 5.45117 5.48048 5.48286 5.53568 5.54445 5.58979 5.59809 5.62783 5.62918 5.69534 5.69580 5.71642 5.71895 5.72164 5.74404 5.79695 5.79808 5.81458 5.81459 5.82351 5.82470 5.83873 5.83914 5.85628 5.85898 5.86504 5.86650 5.88331 5.88387 5.90484 5.91233 5.92754 5.93293 5.95811 5.95900 5.97035 5.97485 6.01145 6.01281 6.03457 6.03685 6.04190 6.04589 6.06494 6.06535 6.08729 6.09825 6.10272 6.11179 6.11432 6.12055 6.15138 6.15232 6.15635 6.15739 6.17221 6.17283 6.20276 6.20396 6.21904 6.22933 6.24417 6.24679 6.24827 6.24849 6.27189 6.27582 6.29584 6.29608 6.29933 6.30221 6.34721 6.35026 6.35474 6.36398 6.40876 6.40960 6.41414 6.41661 6.43117 6.43165 6.46085 6.48515 6.48916 6.49467 6.51145 6.51748 6.51950 6.52746 6.52749 6.54109 6.59600 6.60397 6.65079 6.66625 6.67035 6.67123 6.67453 6.67724 6.68352 6.68631 6.71508 6.71697 6.73145 6.73447 6.73680 6.74790 6.78097 6.79336 6.79429 6.81301 6.84353 6.85001 6.87683 6.88059 6.92918 6.93178 6.95361 6.95592 6.96900 6.97979 6.99998 7.00099 7.06882 7.07637 7.10500 7.11503 7.13947 7.13972 7.15824 7.16046 7.17422 7.17716 7.23127 7.26234 7.26907 7.29720 7.30035 7.34369 7.34524 7.36100 7.36249 7.36659 7.38828 7.40694 7.45773 7.46323 7.46884 7.47677 7.49883 7.50616 7.51138 7.51830 7.51934 7.54140 7.54248 7.54527 7.55104 7.56783 7.58404 7.60006 7.60432 7.61147 7.64349 7.64729 7.66051 7.66596 7.68565 7.68826 7.70118 7.70264 7.71439 7.71863 7.73927 7.74757 7.76425 7.77092 7.79790 7.79877 7.82083 7.82947 7.83472 7.84709 7.85131 7.85749 7.87281 7.87484 7.89324 7.90404 7.91194 7.91796 7.93404 7.93899 7.95346 7.95543 7.98953 7.99740 8.00172 8.02079 8.02201 8.02670 8.05243 8.05542 8.06853 8.07259 8.10439 8.10707 8.19691 8.19959 8.20860 8.20959 8.28275 8.28677 8.34237 8.34261 8.35605 8.36572 8.36864 8.36897 8.38395 8.38425 8.40411 8.41133 8.43093 8.43208 8.44384 8.45319 8.45491 8.46319 8.47100 8.48341 8.48834 8.49340 8.49540 8.50409 8.50716 8.50900 8.51739 8.51816 8.54602 8.54786 8.58544 8.58571 8.65445 8.65597 8.65918 8.65979 8.70651 8.71518 8.75541 8.75591 8.76793 8.77137 8.82909 8.83309 8.84015 8.84059 8.84862 8.85537 8.87813 8.88220 8.91910 8.92966 8.97095 8.97159 9.00787 9.01028 9.01853 9.02045 9.02589 9.03555 9.06620 9.08306 9.11144 9.11453 9.12891 9.13460 9.23784 9.24387 9.25521 9.26131 9.42385 9.43005 9.47573 9.47878 9.54930 9.55331 9.61584 9.62564 9.68873 9.69235 9.72587 9.72668 9.77366 9.77459 9.82629 9.82902 9.87360 9.87739 9.90602 9.90642 9.90750 9.90804 9.95862 9.96076 10.02184 10.02954 10.06292 10.06536 10.08194 10.08711 10.17567 10.17664 10.18271 10.18315 10.29593 10.29683 10.38130 10.38260 10.39617 10.39809 10.40908 10.40909 10.51822 10.51906 10.65356 10.65362 11.87995 11.88816 12.02058 12.02084 12.05034 12.05548 12.13619 12.15834 12.74759 12.79547 12.92251 12.92922 13.01528 13.01637 13.05876 13.24527 13.24706 13.31148 13.48959 13.61658 25.10811 25.32545 28.83464 28.83905 29.03214 29.03406 29.12865 29.13368 81.50720 81.71335 147.91112 147.91728 148.11752 148.11848 148.20024 148.20629 278.40237 278.599931601 .347711601 .72446 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 C H H C H H C H H H C H H C H H C H H H Se Se -0.050516 0.064567 0.059999 -0.064195 0.045357 0.047413 -0.117877 0.042580 0.041578 0.039815 -0.050525 0.064547 0.060048 -0.064173 0.045396 0.047368 -0.117866 0.042571 0.041580 0.039816 -0.108732 -0.108751 -0.00000 -0.0009 -0.0047 2.5175 2.5175 -68.6195 -79.4047 -84.9466 -0.2157 0.0048 0.0117 9.0374 -1.7478 -7.2896 -0.2157 0.0048 0.0117 -0.0338 -0.4174 212.6960 -0.0223 -0.1301 61.3504 -0.0092 -0.1664 64.9259 3.5078 -3115.4696 -278.7515 -1040.8114 -59.6942 -0.1884 -90.2114 0.7595 -0.2919 0.8829 -573.2759 -722.6350 -210.5468 0.3016 -0.0865 -29.7940 GINC-G16NODEAG1 ROOT 10-Dec-2024 0 Title Card Required 0 1 Version=ES64L-G16RevB.01 HF=-5040.5123403 RMSD=5.604e-09 Dipole=-0.0003465,-0.001847,0.9904673 Quadrupole=6.7190941,-1.2994257,-5.4196684,-0.1603667,0.003555,0.0086872 PG=C01 [X(C6H14Se2)] 0 2.040969 -0.206231 -0.438363 0 2.164265 -1.245278 -0.740844 0 1.459569 -0.171457 0.482409 0 3.384668 0.493919 -0.273472 0 3.225443 1.545795 -0.017535 0 3.92803 0.478462 -1.222953 0 4.232568 -0.173414 0.812053 0 4.433793 -1.219914 0.568592 0 5.193748 0.334025 0.923808 0 3.726671 -0.146944 1.78082 0 -2.041897 0.209608 -0.43988 0 -2.168195 1.248684 -0.741026 0 -1.459691 0.175297 0.480392 0 -3.383613 -0.494286 -0.274829 0 -3.221389 -1.545961 -0.019983 0 -3.92763 -0.479409 -1.223952 0 -4.232637 0.169791 0.811813 0 -4.43678 1.215982 0.569456 0 -5.192401 -0.340296 0.923669 0 -3.72608 0.143762 1.780249 0 0.95835 0.688836 -1.860582 0 -0.95776 -0.680969 -1.863809