Gaussian 16 21-Jun-2024 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 RB3LYP Gen SP #pb3lyp/gen pseudo=cards scf=(conver=7) scrf=(smd,solvent=1,4-dioxane)nosymm empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 278.98525 0 1 AuxInfo=1/0/N:12,13,3,8,2,20,11,24,1,25,26;23/E:(1,2)(10,11);/CRV:9-1,10.1,11.1;/rA:26nOCCHHHHCHHCCCHHHHHHCHHCsNO1O1/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s13;s12;s13;s12;s13;s12;s8;s20;s20;s1;s20;s24;s24;/rC:-1.3786,-.0792,-1.2086;-1.4179,-.7626,-3.5352;-.3087,.1828,-3.9932;-2.1008,-.9605,-4.3711;-.9683,-1.7233,-3.2579;.2444,.5049,-3.106;-.7425,1.0824,-4.4426;.6484,-.4643,-4.9986;.0992,-.8196,-5.8741;1.132,-1.3325,-4.541;-2.2133,-.268,-2.2826;-3.2733,-1.3526,-1.9662;-2.9671,1.0418,-2.631;-3.5891,1.3362,-1.7807;-3.8551,-1.0493,-1.0909;-2.2573,1.8528,-2.811;-2.7752,-2.2965,-1.7251;-3.6156,.9489,-3.5102;-3.9697,-1.5341,-2.7934;1.7212,.5243,-5.4524;1.2915,1.3481,-6.0199;2.3095,.8989,-4.6187;-.0191,.142,1.0428;2.7015,-.149,-6.3801;3.7903,-.4778,-5.9238;2.3402,-.356,-7.5312;/R:/0/N:12,13,3,8,2,20,11,23,24,25,26,1/E:(1,2)(10,11)/CRV:10.1,11.1 g16 /aplic/Gaussian/g16b01_iqtc04/g16/l1.exe "/scratch/3192751.1.iqtc04.q/Gau-17127.inp" -scrdir="/scratch/3192751.1.iqtc04.q/" mem=8GB nprocshared=6 #p b3lyp/gen pseudo=cards scf=(conver=7) scrf=(smd,solvent=1,4-dioxane 1/38=1,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,27=11,30=1,70=32201,72=31,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,6=7,38=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 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 16 12 12 1 1 1 1 12 1 1 12 12 12 1 1 1 1 1 1 12 1 1 133 14 16 16 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 132.9054290 14.0030740 15.9949146 15.9949146 0 0 0 1 1 1 1 0 1 1 0 0 0 1 1 1 1 1 1 0 1 1 0 2 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/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) 4 5 6 7 9 10 14 15 16 17 18 19 21 22 S 3 1.00 3.4061341000e+01 5.1235746000e+00 1.1646626000e+00 6.0251978000e-03 4.5021094000e-02 2.0189726000e-01 S 1 1.00 3.2723041000e-01 1.0000000000e+00 S 1 1.00 1.0307241000e-01 1.0000000000e+00 P 1 1.00 1.4070000000e+00 1.0000000000e+00 P 1 1.00 3.8800000000e-01 1.0000000000e+00 P 1 1.00 9.5774129632e-02 1.0000000000e+00 D 1 1.00 1.0570000000e+00 1.0000000000e+00 2 3 8 11 12 13 20 S 6 1.00 1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01 2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01 S 2 1.00 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.00 5.7696339419e-01 1.0000000000e+00 S 1 1.00 2.2972831358e-01 1.0000000000e+00 S 1 1.00 9.5164440028e-02 1.0000000000e+00 S 1 1.00 4.8475401370e-02 1.0000000000e+00 P 4 1.00 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01 P 1 1.00 2.8887547253e-01 4.6445822433e-01 P 1 1.00 1.0056823671e-01 2.4955789874e-01 D 1 1.00 1.0970000000e+00 1.0000000000e+00 D 1 1.00 3.1800000000e-01 1.0000000000e+00 D 1 1.00 9.0985336424e-02 1.0000000000e+00 F 1 1.00 7.6100000000e-01 1.0000000000e+00 24 S 6 1.00 1.9730800647e+04 2.9578958745e+03 6.7322133595e+02 1.9068249494e+02 6.2295441898e+01 2.2654161182e+01 2.1887984991e-04 1.6960708803e-03 8.7954603538e-03 3.5359382605e-02 1.1095789217e-01 2.4982972552e-01 S 2 1.00 8.9791477428e+00 3.6863002370e+00 4.0623896148e-01 2.4338217176e-01 S 1 1.00 8.4660076805e-01 1.0000000000e+00 S 1 1.00 3.3647133771e-01 1.0000000000e+00 S 1 1.00 1.3647653675e-01 1.0000000000e+00 S 1 1.00 6.8441605847e-02 1.0000000000e+00 P 4 1.00 4.9200380510e+01 1.1346790537e+01 3.4273972411e+00 1.1785525134e+00 5.5552416751e-03 3.8052379723e-02 1.4953671029e-01 3.4949305230e-01 P 1 1.00 4.1642204972e-01 4.5843153697e-01 P 1 1.00 1.4260826011e-01 2.4428771672e-01 D 1 1.00 1.6540000000e+00 1.0000000000e+00 D 1 1.00 4.6900000000e-01 1.0000000000e+00 D 1 1.00 1.2829642058e-01 1.0000000000e+00 F 1 1.00 1.0930000000e+00 1.0000000000e+00 1 25 26 S 6 1.00 2.7032382631e+04 4.0523871392e+03 9.2232722710e+02 2.6124070989e+02 8.5354641351e+01 3.1035035245e+01 2.1726302465e-04 1.6838662199e-03 8.7395616265e-03 3.5239968808e-02 1.1153519115e-01 2.5588953961e-01 S 2 1.00 1.2260860728e+01 4.9987076005e+00 3.9768730901e-01 2.4627849430e-01 S 1 1.00 1.1703108158e+00 1.0000000000e+00 S 1 1.00 4.6474740994e-01 1.0000000000e+00 S 1 1.00 1.8504536357e-01 1.0000000000e+00 S 1 1.00 7.0288026270e-02 1.0000000000e+00 P 4 1.00 6.3274954801e+01 1.4627049379e+01 4.4501223456e+00 1.5275799647e+00 6.0685103418e-03 4.1912575824e-02 1.6153841088e-01 3.5706951311e-01 P 1 1.00 5.2935117943e-01 4.4794207502e-01 P 1 1.00 1.7478421270e-01 2.4446069663e-01 P 1 1.00 5.1112745706e-02 1.0000000000e+00 D 1 1.00 2.3140000000e+00 1.0000000000e+00 D 1 1.00 6.4500000000e-01 1.0000000000e+00 D 1 1.00 1.4696477366e-01 1.0000000000e+00 F 1 1.00 1.4280000000e+00 1.0000000000e+00 23 S 3 1.00 5.8778113443e+00 4.3631538286e+00 1.8048475155e+00 1.2859994983e-01 -3.4632569725e-01 6.9930637051e-01 S 1 1.00 3.7485237136e-01 1.0000000000e+00 S 1 1.00 1.6384858778e-01 1.0000000000e+00 S 1 1.00 2.7230462048e-02 1.0000000000e+00 S 1 1.00 1.1991533212e-02 1.0000000000e+00 P 4 1.00 4.2751856154e+00 1.9656663360e+00 4.7689195212e-01 2.1529749588e-01 4.5723074174e-02 -2.5019961976e-01 5.5660850066e-01 5.8218553406e-01 P 1 1.00 9.1450850296e-02 1.0000000000e+00 P 1 1.00 4.0000000000e-02 1.0000000000e+00 P 1 1.00 1.4000000000e-02 1.0000000000e+00 D 1 1.00 2.7941471548e-01 1.5040680034e-01 D 1 1.00 6.2419809739e-02 3.6150912942e-01 D 1 1.00 1.5987870156e-02 1.0000000000e+00 F 1 1.00 5.8777000000e-01 1.0000000000e+00 1 8 No pseudopotential on this center. 2 6 No pseudopotential on this center. 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 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 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 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 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 55 9 F and up 2 3.1232690 -28.88430900 0.00000000 S - F 2 2 2 4.0797500 2.4174060 3.1232690 84.54773000 16.65417300 28.88430900 0.00000000 0.00000000 0.00000000 P - F 2 2 2 5.5140800 2.1603160 3.1232690 157.04905900 26.42330700 28.88430900 0.00000000 0.00000000 0.00000000 D - F 2 2 2 1.8074100 0.8581820 3.1232690 13.17275300 3.34283300 28.88430900 0.00000000 0.00000000 0.00000000 24 7 No pseudopotential on this center. 25 8 No pseudopotential on this center. 26 8 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 26 26 26 1.00e+00 60 F Grimme-D3 -0.0264515380 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 0 0 0 0 278.98525 AuxInfo=1/0/N:12,13,3,8,2,20,11,24,1,25,26;23/E:(1,2)(10,11);/CRV:9-1,10.1,11.1;/rA:26nOCCHHHHCHHCCCHHHHHHCHHCsNO1O1/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s13;s12;s13;s12;s13;s12;s8;s20;s20;s1;s20;s24;s24;/rC:-1.3786,-.0792,-1.2085;-1.4178,-.7626,-3.5352;-.3087,.1828,-3.9932;-2.1008,-.9605,-4.3711;-.9683,-1.7233,-3.2579;.2444,.5049,-3.106;-.7425,1.0824,-4.4426;.6484,-.4643,-4.9986;.0992,-.8196,-5.8741;1.132,-1.3325,-4.541;-2.2133,-.268,-2.2826;-3.2733,-1.3526,-1.9662;-2.9671,1.0418,-2.631;-3.5891,1.3362,-1.7807;-3.8551,-1.0492,-1.0909;-2.2573,1.8528,-2.811;-2.7752,-2.2964,-1.7251;-3.6156,.9489,-3.5102;-3.9697,-1.5341,-2.7934;1.7212,.5243,-5.4524;1.2915,1.3481,-6.0199;2.3095,.8989,-4.6187;-.0191,.142,1.0428;2.7015,-.149,-6.3801;3.7903,-.4778,-5.9238;2.3402,-.356,-7.5312;/R:/0/N:12,13,3,8,2,20,11,23,24,25,26,1/E:(1,2)(10,11)/CRV:10.1,11.1 0.000000 2.425248 0.000000 2.994619 1.527661 0.000000 3.361561 1.097419 2.159031 0.000000 2.659177 1.096349 2.146862 1.761727 0.000000 2.564291 2.133964 1.094031 3.041023 2.541336 0.000000 3.494778 2.164193 1.095176 2.454328 3.053978 1.759044 0.000000 4.315282 2.549494 1.531563 2.863183 2.688630 2.164394 2.153153 0.000000 4.949682 2.788396 2.169985 2.668086 2.966603 3.072075 2.524892 1.092815 0.000000 4.356512 2.799642 2.161451 3.258476 2.492009 2.494605 3.058603 1.094040 1.762561 0.000000 1.373239 1.564114 2.599408 2.203269 2.149254 2.704729 2.941577 3.950276 4.307085 4.174269 0.000000 2.405318 2.500529 3.905795 2.704124 2.668166 4.138094 4.297383 5.036310 5.189383 5.102605 1.549272 0.000000 2.409006 2.544325 3.108122 2.790675 3.469023 3.290550 2.869262 4.576656 4.835763 5.107619 1.550867 2.503811 0.000000 2.686415 3.492464 4.121436 3.768308 4.290816 4.140434 3.905583 5.617205 5.916638 6.085184 2.172090 2.713618 1.093862 0.000000 2.662313 3.463716 4.745390 3.721009 3.672107 4.825166 5.046509 5.991198 6.210393 6.070831 2.173986 1.093982 2.744665 2.497366 0.000000 2.659442 2.840657 2.825480 3.220734 3.827496 2.857012 2.355920 4.312499 4.698623 4.962468 2.186062 3.467094 1.092660 1.761287 3.732809 0.000000 2.670820 2.733419 4.168288 3.039929 2.437809 4.344202 4.788938 5.078732 5.259050 4.911662 2.177431 1.094121 3.464320 3.723093 1.767503 4.320147 0.000000 3.370267 2.785692 3.428681 2.584944 3.769990 3.906478 3.023647 4.732296 4.745075 5.367219 2.225850 2.792491 1.096437 1.772494 3.146909 1.775080 3.798055 0.000000 3.367811 2.767236 4.217863 2.512241 3.043074 4.691914 4.470073 5.228246 5.153418 5.396486 2.224652 1.096396 2.768922 3.067369 1.773915 3.795224 1.774653 2.608533 0.000000 5.289897 3.896808 2.523142 4.240394 4.135271 2.772513 2.720421 1.527771 2.148134 2.150655 5.114234 6.373475 5.496176 6.506872 7.252178 4.956821 6.485860 5.695097 6.610115 0.000000 5.684705 4.238999 2.833006 4.422127 4.708341 3.209126 2.587523 2.177462 2.478156 3.065607 5.372407 6.675600 5.451052 6.464601 7.518665 4.810990 6.947352 5.526108 6.811579 1.088768 0.000000 5.117418 4.222272 2.785507 4.792601 4.412643 2.590008 3.062536 2.182184 3.068286 2.524239 5.222509 6.578212 5.640365 6.560389 7.365018 5.003320 6.666111 6.028140 6.977093 1.086951 1.789302 0.000000 2.639266 4.871596 5.044464 5.904158 4.782857 4.172883 5.612252 6.108275 6.984343 5.888760 4.005049 4.677394 4.795543 4.705668 4.548274 4.773714 4.604659 5.857965 5.756114 6.735066 7.283791 6.168222 0.000000 6.587614 5.043655 3.855961 5.268359 5.068844 4.145416 4.138942 2.494574 2.734446 2.691833 6.399880 7.525211 6.899725 7.932915 8.472018 6.429219 7.501585 7.024778 7.699835 1.508291 2.087849 2.086705 7.911019 0.000000 7.007854 5.736817 4.578804 6.111305 5.594815 4.634548 5.017378 3.275293 3.707163 3.115950 7.024627 8.143843 7.669025 8.655114 9.062897 7.189889 8.002602 7.918885 8.434028 2.346831 3.096324 2.406547 7.964163 1.225491 0.000000 7.340393 5.500510 4.452411 5.483877 5.574576 4.971482 4.594641 3.047556 2.825334 3.369580 6.949055 7.966993 7.357475 8.431328 8.963240 6.949480 7.977616 7.303605 7.978035 2.340824 2.507488 3.171482 8.906502 1.224079 2.168249 0.000000 0.6798961 0.1719441 0.1430305 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 773 773 773 773 773 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -575.385325447203 -575.417344016108 -0.032018568905 -575.487577858377 -0.070233842270 -573.903280485602 1.584297372776 -575.928035752579 -2.024755266978 -575.937625417806 -0.009589665227 -575.983266267628 -0.045640849822 -575.986062884810 -0.002796617181 -575.986484017158 -0.000421132349 -575.986592522913 -0.000108505755 -575.986600313005 -0.000007790091 -575.986601332787 -0.000001019783 -575.986601777091 -0.000000444304 -575.986601782629 -0.000000005538 -575.986601783791 -0.000000001162 -575.986601784 15 5.586015072538e+02 -2.741609316526e+03 9.066187318237e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072518601 LenY= 1071910981 Requested convergence on RMS density matrix=1.00D-07 within 128 cycles. Requested convergence on MAX density matrix=1.00D-05. Requested convergence on energy=1.00D-05. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT13785.100S Fri Jun 21 13:34:17 2024 -10.17408 -10.17322 -10.15071 -10.13205 -10.12174 -10.12123 -1.22774 -1.05575 -1.02667 -0.88955 -0.82882 -0.75958 -0.71271 -0.66235 -0.65072 -0.59986 -0.58203 -0.53798 -0.52579 -0.52075 -0.51125 -0.50527 -0.50514 -0.47687 -0.47561 -0.42533 -0.41950 -0.40138 -0.39206 -0.38461 -0.36442 -0.35947 -0.34917 -0.32965 -0.32382 -0.31758 -0.31146 -0.29846 -0.29721 -0.29584 -0.29114 -0.17529 -0.17408 -0.07374 -0.02942 0.00183 0.00424 0.00545 0.01760 0.01912 0.02083 0.02460 0.02538 0.03040 0.03728 0.04612 0.04834 0.05912 0.06259 0.06842 0.06952 0.07142 0.07357 0.07410 0.07487 0.07541 0.08034 0.08748 0.08886 0.09197 0.09235 0.09632 0.10513 0.10800 0.11382 0.11698 0.11809 0.12490 0.12895 0.13536 0.13902 0.14422 0.15481 0.15607 0.15781 0.16435 0.17057 0.17511 0.17910 0.18540 0.19092 0.19535 0.19968 0.20409 0.21569 0.21808 0.22105 0.22510 0.23263 0.23669 0.24765 0.24934 0.25085 0.25371 0.25655 0.26325 0.26596 0.26789 0.27195 0.27856 0.28410 0.28844 0.28968 0.29694 0.29850 0.30118 0.30382 0.30681 0.30898 0.31238 0.31661 0.32215 0.32307 0.32589 0.32847 0.32873 0.33451 0.34024 0.34399 0.34483 0.34600 0.34762 0.35188 0.35514 0.35980 0.36367 0.36829 0.37002 0.37551 0.38016 0.38545 0.38789 0.39387 0.39663 0.40048 0.40292 0.40478 0.40802 0.41146 0.41828 0.41927 0.42502 0.42671 0.42825 0.43549 0.43690 0.44105 0.44382 0.45533 0.46049 0.46426 0.46603 0.46866 0.47119 0.47822 0.48131 0.48623 0.49167 0.49712 0.50071 0.50535 0.51317 0.51369 0.51881 0.52909 0.53650 0.53778 0.54029 0.54552 0.54782 0.55347 0.55614 0.56089 0.56821 0.57291 0.57759 0.58584 0.58750 0.59313 0.59612 0.60551 0.61261 0.61492 0.61916 0.62577 0.63181 0.63721 0.63911 0.64953 0.65086 0.65660 0.66315 0.66485 0.66951 0.67340 0.67834 0.67925 0.68828 0.69329 0.69780 0.69955 0.70399 0.70917 0.71119 0.71784 0.72029 0.72568 0.73085 0.73624 0.74179 0.74411 0.75315 0.75434 0.76507 0.76791 0.77189 0.78343 0.79088 0.79385 0.79795 0.80216 0.81347 0.81359 0.81694 0.82001 0.82611 0.83476 0.83869 0.84672 0.85271 0.85792 0.86941 0.87767 0.88960 0.89518 0.89949 0.90337 0.91454 0.92093 0.92635 0.93064 0.94450 0.94616 0.95660 0.97292 0.97836 0.98385 0.99125 0.99450 1.00530 1.01226 1.01241 1.01576 1.02997 1.03723 1.03997 1.05239 1.05545 1.05988 1.06897 1.07448 1.08578 1.09259 1.10107 1.11004 1.11780 1.12272 1.13355 1.14509 1.15634 1.15841 1.16944 1.17185 1.17959 1.19073 1.20290 1.21577 1.22286 1.22818 1.23997 1.25173 1.25704 1.26808 1.27286 1.27915 1.28502 1.29927 1.30684 1.31049 1.31248 1.31948 1.34488 1.35186 1.35893 1.36781 1.37430 1.38308 1.38617 1.39179 1.40114 1.42224 1.42695 1.43096 1.44073 1.45000 1.46205 1.47865 1.49115 1.50671 1.51906 1.53802 1.54004 1.55648 1.56293 1.57109 1.58498 1.59181 1.60206 1.60427 1.60865 1.61895 1.62276 1.63975 1.65481 1.66377 1.67377 1.68158 1.68837 1.69364 1.70227 1.70912 1.72283 1.72809 1.73893 1.74589 1.75864 1.76580 1.77949 1.78902 1.79606 1.80076 1.80918 1.81950 1.82606 1.82820 1.84079 1.86657 1.87031 1.90057 1.91299 1.91977 1.93410 1.95427 1.97565 1.98909 2.00291 2.02648 2.03162 2.04177 2.08094 2.08799 2.10290 2.11424 2.11916 2.15053 2.18043 2.18647 2.22544 2.25923 2.26654 2.28645 2.29112 2.31431 2.31642 2.33353 2.33702 2.34416 2.36503 2.37668 2.39673 2.41369 2.44799 2.49111 2.53448 2.53847 2.55287 2.56442 2.59884 2.62835 2.67086 2.67436 2.69135 2.71423 2.72789 2.74089 2.76367 2.78678 2.80189 2.82358 2.83204 2.84713 2.85897 2.86673 2.87987 2.90498 2.90716 2.91094 2.91602 2.94734 2.97046 2.97179 2.98775 2.99323 3.01343 3.02888 3.03122 3.04766 3.05157 3.07079 3.07496 3.07975 3.09093 3.09645 3.11097 3.11829 3.13244 3.14842 3.15234 3.15389 3.17917 3.18849 3.19469 3.20340 3.21471 3.22944 3.23229 3.23992 3.25218 3.25652 3.26323 3.29452 3.31156 3.32454 3.33101 3.34791 3.35506 3.36558 3.37677 3.37799 3.38927 3.40118 3.40717 3.42132 3.43132 3.44317 3.45257 3.46213 3.47271 3.47953 3.50098 3.50659 3.52161 3.52544 3.53439 3.54010 3.55670 3.56052 3.59118 3.60560 3.60973 3.62548 3.63475 3.64306 3.65680 3.65935 3.66473 3.68726 3.69237 3.72038 3.72569 3.72983 3.73851 3.74840 3.76153 3.76973 3.78583 3.81386 3.81893 3.83907 3.86908 3.88536 3.88887 3.91146 3.91712 3.92181 3.92885 3.95543 3.95869 3.96625 3.99998 4.01650 4.03523 4.04156 4.05642 4.07314 4.08041 4.08908 4.10601 4.12276 4.12713 4.12730 4.14424 4.15671 4.16608 4.17228 4.18162 4.19045 4.19272 4.21270 4.22424 4.24568 4.25095 4.25973 4.26362 4.26660 4.27088 4.28509 4.29263 4.30638 4.31565 4.32354 4.33834 4.34949 4.35675 4.37536 4.39426 4.40399 4.41660 4.42316 4.44459 4.46604 4.47373 4.48283 4.52358 4.53518 4.55980 4.56983 4.58305 4.60834 4.61436 4.63801 4.64907 4.66702 4.67235 4.68717 4.69208 4.71335 4.72344 4.74451 4.75234 4.76874 4.77643 4.79280 4.80563 4.81355 4.82557 4.83980 4.84633 4.87142 4.88929 4.90271 4.92456 4.92834 4.93388 4.94747 4.96861 4.98986 5.00603 5.02013 5.03231 5.03845 5.07082 5.08674 5.10660 5.11790 5.13822 5.14688 5.15344 5.15962 5.16975 5.18064 5.18988 5.21428 5.22479 5.24416 5.24882 5.25583 5.28560 5.29176 5.32152 5.32804 5.35726 5.35855 5.36414 5.37845 5.39129 5.40491 5.42692 5.43099 5.45324 5.46863 5.47340 5.48893 5.50714 5.52332 5.52662 5.54815 5.55254 5.58892 5.59282 5.60229 5.63115 5.64088 5.65196 5.66626 5.67371 5.69293 5.70028 5.71592 5.73127 5.74110 5.76333 5.77274 5.78578 5.81487 5.81973 5.85129 5.85432 5.87269 5.89785 5.90542 5.98981 6.00569 6.14142 6.15619 6.36141 6.40473 6.45249 6.48782 6.50752 6.51574 6.53458 6.75687 6.78019 6.78576 6.89810 6.93619 7.03412 7.15808 7.16421 7.19632 7.35219 7.36492 7.45096 7.64259 7.69979 19.85492 23.18430 23.49601 23.59031 23.65690 23.72129 23.85268 23.92612 32.74145 44.40896 44.49991 44.65733 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 O C C H H H H C H H C C C H H H H H H C H H Cs N O O -1.118849 -0.746846 -0.207111 0.176197 0.163838 0.140509 0.191320 -0.270675 0.173014 0.127158 2.046522 -1.250569 -1.205394 0.193577 0.181846 0.149950 0.150671 0.189547 0.180832 -0.118631 0.130679 0.124283 0.895265 0.833148 -0.565722 -0.564555 -0.00000 1.7733 2.4773 12.3458 12.7162 -115.4705 -89.8683 -133.4353 4.2557 17.9641 -10.5823 -2.5458 23.0564 -20.5106 4.2557 17.9641 -10.5823 18.7983 34.7738 1196.4036 29.5338 30.5125 389.6929 -158.0705 84.5882 267.0160 -32.7922 -2838.4240 -384.3642 -11944.3077 16.8738 978.4794 -33.3340 -161.7817 1970.3079 -651.5003 -502.9345 -2593.3698 -1491.4185 -155.3222 175.0116 206.3383 GINC-G9NODEN5 G1JESUS 21-Jun-2024 0 Title 0 1 Version=EM64L-G16RevB.01 HF=-575.9866018 RMSD=2.943e-08 Dipole=0.6976643,0.9746569,4.8572241 Quadrupole=-1.8927568,17.1418637,-15.2491069,3.1639781,13.3558685,-7.8676575 PG=C01 [X(C7H14Cs1N1O3)] 0 -1.378629 -0.079208 -1.208549 0 -1.417848 -0.762589 -3.535195 0 -0.308727 0.182828 -3.99322 0 -2.100757 -0.960513 -4.371131 0 -0.968267 -1.723297 -3.257889 0 0.244415 0.504866 -3.105961 0 -0.742466 1.08244 -4.44264 0 0.648405 -0.464317 -4.998599 0 0.099236 -0.819561 -5.874076 0 1.131955 -1.332496 -4.541031 0 -2.213285 -0.267976 -2.282561 0 -3.273327 -1.352633 -1.966218 0 -2.967101 1.041808 -2.631008 0 -3.589103 1.336158 -1.780711 0 -3.855135 -1.049249 -1.090858 0 -2.257309 1.852792 -2.811025 0 -2.775168 -2.296449 -1.725075 0 -3.615639 0.948892 -3.510178 0 -3.969722 -1.534103 -2.793374 0 1.721192 0.524275 -5.452359 0 1.291467 1.348057 -6.019928 0 2.309493 0.898906 -4.618683 0 -0.019054 0.14196 1.042754 0 2.701461 -0.149049 -6.380071 0 3.790281 -0.477843 -5.923788 0 2.340163 -0.356035 -7.531153