Gaussian 16 21-Jun-2024 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 RB3LYP Gen SP #p b3lyp/gen pseudo=cards scf=(conver=7) scrf=(smd,solvent=1,4-dioxane)nosymm empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 286.97595640000003 0 1 AuxInfo=1/0/N:3,8,2,18,12,13,11,25,24,22,1;21/E:(5,6)(8,9);/CRV:11-1;/rA:25nOCCHHHHCHHCCCHHHHCHHCs2OHF2F/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s12;s13;s12;s13;s8;s18;s18;s1;s18;s22;s13s21;s12;/rC:-1.2606,-.3017,-1.1949;-1.3994,-.7438,-3.5972;-.2142,.1451,-3.9779;-2.1204,-.7849,-4.4216;-1.0327,-1.7653,-3.4496;.4039,.2828,-3.0863;-.5659,1.1394,-4.2771;.6277,-.4415,-5.1142;.0045,-.6083,-5.9989;1.0214,-1.4181,-4.8153;-2.1074,-.3532,-2.2625;-3.1642,-1.4274,-1.9456;-2.8211,.9931,-2.4837;-3.7158,-1.1639,-1.0421;-2.1068,1.7719,-2.7502;-2.6726,-2.392,-1.8155;-3.6283,.9478,-3.2173;1.7905,.4511,-5.5038;1.4174,1.4297,-5.8347;2.4406,.6182,-4.6348;-1.4285,1.0461,1.1674;2.5265,-.1816,-6.5609;3.2573,.3966,-6.8063;-3.4303,1.4364,-1.263;-4.1415,-1.5969,-2.9746;/R:/0/N:3,8,2,18,12,13,11,21,25,24,22,1/CRV:8.2,10.2 g16 /aplic/Gaussian/g16b01_iqtc04/g16/l1.exe "/scratch/3192754.1.iqtc04.q/Gau-16739.inp" -scrdir="/scratch/3192754.1.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 16 12 12 1 1 1 1 12 1 1 12 12 12 1 1 1 1 12 1 1 133 16 1 19 19 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 12.0000000 1.0078250 1.0078250 132.9054290 15.9949146 1.0078250 18.9984033 18.9984033 0 0 0 1 1 1 1 0 1 1 0 0 0 1 1 1 1 0 1 1 0 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 (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 19 20 23 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 18 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 1 22 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 24 25 S 6 1.00 3.5479100441e+04 5.3184728983e+03 1.2104810975e+03 3.4285518140e+02 1.1201943181e+02 4.0714740248e+01 2.1545014888e-04 1.6700686527e-03 8.6733211476e-03 3.5049933175e-02 1.1165320133e-01 2.5988506647e-01 S 2 1.00 1.6039678111e+01 6.5038186740e+00 3.9422966880e-01 2.4998238551e-01 S 1 1.00 1.5440477509e+00 1.0000000000e+00 S 1 1.00 6.1223452862e-01 1.0000000000e+00 S 1 1.00 2.4027979698e-01 1.0000000000e+00 S 1 1.00 9.0918446478e-02 1.0000000000e+00 P 4 1.00 8.0233900483e+01 1.8594010743e+01 5.6867902653e+00 1.9511006294e+00 6.3685999134e-03 4.4303143530e-02 1.6867248708e-01 3.6166346255e-01 P 1 1.00 6.6970211298e-01 4.4202901491e-01 P 1 1.00 2.1651300410e-01 2.4319875730e-01 P 1 1.00 5.9613282472e-02 1.0000000000e+00 D 1 1.00 3.1070000000e+00 1.0000000000e+00 D 1 1.00 8.5500000000e-01 1.0000000000e+00 D 1 1.00 1.8608388111e-01 1.0000000000e+00 F 1 1.00 1.9170000000e+00 1.0000000000e+00 21 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 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 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 22 8 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 9 No pseudopotential on this center. 25 9 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 25 25 25 1.00e+00 60 F Grimme-D3 -0.0282587670 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 0 286.97595640000003 AuxInfo=1/0/N:3,8,2,18,12,13,11,25,24,22,1;21/E:(5,6)(8,9);/CRV:11-1;/rA:25nOCCHHHHCHHCCCHHHHCHHCs2OHF2F/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s12;s13;s12;s13;s8;s18;s18;s1;s18;s22;s13s21;s12;/rC:-1.2606,-.3017,-1.1949;-1.3993,-.7438,-3.5972;-.2142,.1451,-3.9779;-2.1204,-.7849,-4.4216;-1.0327,-1.7653,-3.4496;.4039,.2828,-3.0863;-.5659,1.1394,-4.2771;.6277,-.4415,-5.1142;.0045,-.6083,-5.9989;1.0214,-1.4181,-4.8153;-2.1074,-.3532,-2.2625;-3.1642,-1.4274,-1.9456;-2.8211,.9931,-2.4837;-3.7158,-1.1639,-1.0421;-2.1068,1.7719,-2.7502;-2.6726,-2.392,-1.8155;-3.6283,.9478,-3.2173;1.7905,.4511,-5.5038;1.4174,1.4297,-5.8347;2.4406,.6182,-4.6347;-1.4285,1.0461,1.1674;2.5265,-.1816,-6.5609;3.2573,.3966,-6.8063;-3.4303,1.4364,-1.263;-4.1415,-1.5969,-2.9746;/R:/0/N:3,8,2,18,12,13,11,21,25,24,22,1/CRV:8.2,10.2 0.000000 2.446499 0.000000 3.006516 1.529558 0.000000 3.374002 1.096012 2.166829 0.000000 2.697724 1.095368 2.144453 1.757619 0.000000 2.586340 2.136976 1.093642 3.048789 2.527992 0.000000 3.472560 2.168676 1.096262 2.477901 3.056132 1.758481 0.000000 4.352605 2.549785 1.530996 2.854703 2.698160 2.164967 2.150429 0.000000 4.977198 2.785240 2.167951 2.652241 2.985542 3.071999 2.518824 1.094944 0.000000 4.422741 2.792588 2.161339 3.229061 2.490988 2.502757 3.057696 1.094539 1.758019 0.000000 1.363611 1.560487 2.602861 2.201823 2.134989 2.718404 2.943225 3.952229 4.299517 4.176101 0.000000 2.335479 2.511914 3.912189 2.762772 2.630520 4.117921 4.333042 5.038848 5.209706 5.074899 1.539825 0.000000 2.402610 2.505523 3.122070 2.721610 3.426380 3.356806 2.885034 4.568467 4.785906 5.100428 1.539761 2.503169 0.000000 2.606704 3.474299 4.753234 3.756306 3.654705 4.821150 5.068727 5.997422 6.222484 6.061571 2.175670 1.090854 2.744317 0.000000 2.726654 2.747060 2.781266 3.054594 3.762294 2.938345 2.259582 4.238439 4.547188 4.921966 2.180389 3.464238 1.089884 3.758391 0.000000 2.597753 2.740812 4.142004 3.111165 2.398400 4.270162 4.792488 5.057400 5.277243 4.857275 2.162331 1.090402 3.453540 1.787314 4.304833 0.000000 3.355155 2.823792 3.588702 2.593462 3.761932 4.088778 3.246273 4.862234 4.832825 5.456229 2.217522 2.733841 1.091664 3.032847 1.792313 3.745931 0.000000 5.333083 3.903578 2.537886 4.241884 4.135518 2.792031 2.744264 1.516790 2.134728 2.135219 5.132854 6.382655 5.539046 7.268694 4.951288 6.450248 5.902367 0.000000 5.629890 4.202866 2.785646 4.406429 4.679671 3.145798 2.538417 2.154997 2.485268 3.050473 5.325671 6.654190 5.420671 7.486279 4.695772 6.891037 5.704520 1.098317 0.000000 5.135864 4.204393 2.775512 4.776699 4.376034 2.580398 3.072229 2.153987 3.049580 2.488594 5.220678 6.544456 5.696745 7.347401 5.055807 6.569204 6.240962 1.098152 1.773511 0.000000 2.724918 5.089712 5.362817 5.921763 5.420070 4.693996 5.513136 6.774822 7.493065 6.918545 3.766036 4.338329 3.908019 3.872652 4.041574 4.718642 4.906512 7.431041 7.567969 6.986953 0.000000 6.568837 4.950951 3.780223 5.151117 4.985597 4.098061 4.064893 2.401278 2.618814 2.615583 6.322836 7.432156 6.826376 8.389758 6.309057 7.378028 7.094812 1.435057 2.086542 2.087380 8.767845 0.000000 7.237809 5.769185 4.484942 6.000212 5.860495 4.689716 4.643872 3.237410 3.498931 3.500888 7.070230 8.257673 7.482467 9.180698 6.864156 8.236996 7.784384 1.962413 2.323113 2.330595 9.271334 0.963651 0.000000 2.780852 3.784976 4.402391 4.077528 4.558589 4.399548 4.168641 5.901238 6.197369 6.370560 2.439642 2.955989 1.434512 2.625225 2.018920 3.941517 2.024141 6.797896 6.663294 6.819488 3.172718 8.134390 8.748318 0.000000 3.625616 2.938542 4.411911 2.614976 3.149446 4.920069 4.687103 5.353297 5.226212 5.484163 2.488318 1.429323 2.948322 2.025727 3.942027 2.033089 2.607232 6.766073 6.945597 7.140560 5.612704 7.702395 8.567312 3.554798 0.000000 0.6632312 0.2092197 0.1714427 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= 758 758 758 758 758 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -644.812434510897 -644.745372022337 0.067062488560 -644.877690844686 -0.132318822349 -644.847092432091 0.030598412594 -645.190335308239 -0.343242876148 -645.197505934312 -0.007170626073 -645.207744569514 -0.010238635202 -645.210717288918 -0.002972719404 -645.211510534866 -0.000793245948 -645.211515163848 -0.000004628982 -645.211523615652 -0.000008451804 -645.211523761639 -0.000000145987 -645.211523768894 -0.000000007255 -645.211523769219 -0.000000000325 -645.211523769365 -0.000000000146 -645.211523769 15 6.276570226419e+02 -2.998922892315e+03 9.828846797259e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072565087 LenY= 1071980627 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. PT13310.900S Fri Jun 21 13:32:59 2024 -10.20713 -10.20355 -10.18594 -10.14831 -10.14435 -10.13586 -1.16792 -1.15464 -1.02656 -1.00941 -0.90622 -0.77893 -0.72992 -0.68811 -0.66722 -0.61298 -0.56859 -0.52534 -0.50661 -0.50540 -0.50173 -0.49943 -0.47894 -0.47097 -0.46763 -0.46321 -0.45533 -0.42419 -0.42253 -0.40659 -0.39381 -0.36339 -0.35897 -0.35012 -0.33923 -0.32931 -0.32431 -0.31829 -0.30374 -0.30052 -0.29851 -0.27015 -0.18657 -0.18429 -0.02736 0.00213 0.00573 0.00639 0.01047 0.01987 0.02181 0.02544 0.02566 0.02628 0.03326 0.04617 0.04965 0.05761 0.06406 0.06613 0.07066 0.07380 0.07397 0.07485 0.07679 0.07992 0.08164 0.08542 0.08794 0.09693 0.09929 0.10374 0.10775 0.11341 0.11754 0.11983 0.12724 0.13203 0.13692 0.14503 0.14942 0.15008 0.15174 0.16281 0.16483 0.17211 0.17840 0.17979 0.18255 0.18941 0.19270 0.19923 0.20725 0.21485 0.21882 0.22299 0.22576 0.23080 0.23179 0.23446 0.24225 0.24358 0.24942 0.25119 0.25732 0.26029 0.26378 0.26902 0.27364 0.28112 0.28357 0.28733 0.29153 0.29294 0.29777 0.30048 0.30391 0.30723 0.31204 0.31511 0.31860 0.32056 0.32113 0.32603 0.33103 0.33483 0.34023 0.34370 0.34635 0.34739 0.35135 0.35619 0.36056 0.36147 0.36392 0.36520 0.37406 0.37642 0.37902 0.38239 0.38890 0.39160 0.39664 0.40317 0.40489 0.40935 0.41392 0.41627 0.42570 0.42888 0.43303 0.43643 0.44077 0.44421 0.45081 0.45483 0.45706 0.46455 0.47047 0.47404 0.47576 0.48417 0.48674 0.49040 0.49712 0.50511 0.50914 0.51779 0.52128 0.52304 0.52767 0.53126 0.53436 0.53944 0.54344 0.55531 0.55688 0.56565 0.57384 0.57505 0.57594 0.58183 0.58984 0.59408 0.59670 0.60269 0.60732 0.61431 0.61502 0.62468 0.62972 0.63564 0.64048 0.64167 0.65711 0.65897 0.66556 0.67058 0.67820 0.68127 0.68283 0.68923 0.69170 0.69601 0.70349 0.70755 0.71043 0.71316 0.71660 0.72587 0.73391 0.73677 0.74038 0.74652 0.74951 0.75442 0.75865 0.77119 0.77420 0.77816 0.78662 0.78974 0.79462 0.80146 0.80396 0.80901 0.81582 0.82873 0.83024 0.83262 0.84346 0.84961 0.85746 0.86967 0.87803 0.88973 0.89237 0.89609 0.90880 0.91519 0.92832 0.93179 0.93458 0.93846 0.94838 0.95354 0.96527 0.97174 0.97482 0.98333 0.98555 0.99835 1.00545 1.01192 1.01775 1.02440 1.02920 1.03990 1.04077 1.05430 1.05450 1.05761 1.07386 1.07886 1.08289 1.08942 1.10490 1.11151 1.12267 1.12711 1.13223 1.14658 1.15455 1.16132 1.16479 1.17534 1.18666 1.19146 1.19917 1.20570 1.20846 1.22486 1.23851 1.24673 1.24944 1.25010 1.26216 1.27177 1.27937 1.28062 1.28736 1.30265 1.30931 1.31661 1.32369 1.33970 1.34516 1.34867 1.35528 1.37049 1.37724 1.38465 1.39010 1.40742 1.41444 1.42685 1.43339 1.43799 1.45009 1.45772 1.48813 1.50124 1.50357 1.51281 1.52657 1.53173 1.55161 1.55506 1.56961 1.57392 1.58948 1.59889 1.61770 1.62818 1.63704 1.64102 1.65140 1.65761 1.67179 1.67448 1.68965 1.70293 1.70588 1.71646 1.72001 1.73967 1.75181 1.75993 1.77656 1.78371 1.79461 1.80410 1.80961 1.83340 1.84419 1.84708 1.87435 1.88897 1.91688 1.94995 1.96234 1.98154 1.98745 1.99071 2.01593 2.02670 2.05650 2.08708 2.10653 2.11575 2.13931 2.14742 2.16123 2.18305 2.19830 2.21364 2.22349 2.23688 2.26055 2.28042 2.30014 2.30369 2.32804 2.33440 2.35547 2.36480 2.37232 2.38868 2.40281 2.41081 2.42962 2.46153 2.48686 2.50389 2.52410 2.54663 2.60194 2.60871 2.62841 2.65122 2.66082 2.68472 2.70910 2.72503 2.75296 2.77086 2.77518 2.78565 2.80848 2.81477 2.83715 2.86080 2.87631 2.88625 2.89366 2.91463 2.93293 2.95155 2.96776 2.97549 2.98897 3.00016 3.00795 3.01618 3.03759 3.04941 3.05352 3.07481 3.08428 3.09547 3.10766 3.11199 3.11528 3.13231 3.14349 3.15541 3.16361 3.17143 3.17920 3.19476 3.20154 3.21382 3.22719 3.23141 3.24093 3.26021 3.26778 3.27769 3.29624 3.29957 3.31045 3.31729 3.32685 3.34548 3.35505 3.37169 3.37268 3.38826 3.39724 3.39894 3.41543 3.41910 3.43234 3.44580 3.45241 3.45670 3.48386 3.49829 3.50676 3.50861 3.52923 3.53336 3.55618 3.56509 3.58006 3.60165 3.60543 3.61584 3.62327 3.64281 3.66043 3.66539 3.67253 3.68890 3.69486 3.70519 3.71438 3.73983 3.74746 3.75431 3.76905 3.78635 3.79983 3.82903 3.83668 3.84514 3.85021 3.86368 3.87081 3.88948 3.90115 3.92663 3.93272 3.94698 3.95926 3.96575 3.97661 3.99837 4.01035 4.02031 4.03233 4.03544 4.05141 4.05942 4.07781 4.08371 4.10592 4.11816 4.12881 4.14798 4.15706 4.17214 4.17898 4.19107 4.19646 4.20937 4.22081 4.22481 4.23685 4.24534 4.25341 4.28510 4.29119 4.29889 4.30616 4.32084 4.33161 4.35242 4.35593 4.37984 4.38292 4.39573 4.40747 4.41588 4.43130 4.43315 4.46133 4.46634 4.49609 4.50057 4.51433 4.52892 4.54833 4.58150 4.58991 4.60061 4.62665 4.64816 4.67077 4.67693 4.68356 4.70013 4.71658 4.73022 4.75498 4.76163 4.80514 4.81940 4.82830 4.84036 4.84653 4.86744 4.89324 4.89600 4.93804 4.94077 4.95406 4.97189 4.98039 4.98999 5.00353 5.02108 5.05615 5.05996 5.08445 5.10590 5.11090 5.13368 5.15510 5.17208 5.19088 5.20232 5.22652 5.22977 5.26921 5.30160 5.31372 5.34000 5.38094 5.39298 5.41124 5.44109 5.44998 5.47637 5.49158 5.49710 5.50725 5.51917 5.53393 5.55990 5.57773 5.58479 5.59432 5.60619 5.61957 5.65937 5.66808 5.66926 5.69982 5.71577 5.74510 5.76651 5.77437 5.78944 5.82895 5.83631 5.85248 5.86722 5.89132 5.94851 5.99707 6.11291 6.15806 6.17577 6.34364 6.55952 6.71836 6.74552 6.77698 6.79384 6.83863 6.92063 6.92399 6.93335 6.93498 6.95450 7.05419 7.06335 7.09417 7.11865 7.14426 7.19091 7.28092 7.31022 7.32099 7.34636 7.35774 7.40827 7.44175 7.44964 7.48983 7.70871 8.60828 8.62842 8.66712 8.68161 8.89785 8.90578 8.91867 8.94547 9.37747 9.38302 19.84681 23.17196 23.44083 23.46415 23.51712 23.60492 23.69024 23.72966 44.36541 44.65679 57.69574 57.79739 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 O C C H H H H C H H C C C H H H H C H H Cs O H F F -1.201790 -0.833674 -0.185033 0.104821 0.238707 0.113439 0.158143 0.014996 0.105596 0.081436 2.238772 -0.391908 -0.668448 0.111123 0.098735 0.145815 0.184166 -0.364228 0.165737 0.153017 0.921392 -0.427171 0.134254 -0.449075 -0.448824 -0.00000 2.4686 6.1934 10.1831 12.1716 -102.6967 -86.1733 -102.2155 -3.2346 -19.1371 -10.9312 -5.6682 10.8552 -5.1870 -3.2346 -19.1371 -10.9312 425.2925 -14.8837 775.4469 114.8586 26.9700 263.1907 122.5853 86.6602 226.0684 -14.2324 -3026.2518 -590.9441 -7178.5403 -71.6239 -496.8657 -37.5485 -190.4812 -149.5504 -712.5873 -614.4022 -1494.5000 -1165.1027 -234.4495 -76.9381 93.8479 GINC-G15NODEN3 G1JESUS 21-Jun-2024 0 Title 0 1 Version=EM64L-G16RevB.01 HF=-645.2115238 RMSD=1.531e-08 Dipole=0.9712049,2.4366767,4.0063269 Quadrupole=-4.2141558,8.0705508,-3.856395,-2.4048122,-14.2279932,-8.1270739 PG=C01 [X(C7H13Cs1F2O2)] 0 -1.260557 -0.301655 -1.194947 0 -1.399346 -0.743773 -3.59716 0 -0.214213 0.145078 -3.977883 0 -2.12039 -0.784858 -4.421569 0 -1.032673 -1.765342 -3.449587 0 0.403921 0.282812 -3.08626 0 -0.565881 1.139361 -4.277084 0 0.627654 -0.441498 -5.114165 0 0.004517 -0.608336 -5.998907 0 1.021406 -1.41805 -4.815298 0 -2.107371 -0.353238 -2.262505 0 -3.164184 -1.42737 -1.945568 0 -2.821084 0.993065 -2.483741 0 -3.715776 -1.163883 -1.042084 0 -2.106772 1.7719 -2.750238 0 -2.672615 -2.391951 -1.81549 0 -3.628298 0.947756 -3.217283 0 1.790462 0.451078 -5.503827 0 1.417357 1.429669 -5.834662 0 2.440622 0.618203 -4.634748 0 -1.42849 1.046128 1.167352 0 2.52646 -0.18157 -6.560923 0 3.257337 0.396569 -6.806275 0 -3.430272 1.436402 -1.263017 0 -4.141542 -1.596918 -2.97464