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) 296.9939564 0 1 AuxInfo=1/0/N:8,3,18,2,21,12,13,11,25,24,22,1;23/E:(6,7)(9,10);/CRV:5.2,11.1,12-1;/rA:25nOCCHHHHCHHCCCHHHHCHHC2N1Cs2F2F/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s12;s13;s12;s13;s8;s18;s18;s18;s21;s1;s13s23;s12;/rC:-1.2363,-.263,-1.2164;-1.414,-.754,-3.6053;-.2321,.1316,-4.0002;-2.1435,-.8015,-4.4216;-1.047,-1.7744,-3.4512;.381,.2921,-3.1088;-.5833,1.1167,-4.3284;.6185,-.4816,-5.1134;.008,-.6673,-6.0015;1.0076,-1.4507,-4.7902;-2.1033,-.3461,-2.2645;-3.14,-1.4279,-1.9101;-2.8378,.9868,-2.4997;-3.6852,-1.1523,-1.0064;-2.1385,1.7686,-2.7966;-2.6326,-2.3819,-1.7638;-3.6585,.9164,-3.2161;1.7988,.4306,-5.4979;1.4331,1.3996,-5.8495;2.4269,.6256,-4.624;2.6443,-.1351,-6.5419;3.3041,-.594,-7.3671;-1.413,1.0878,1.1519;-3.4276,1.4469,-1.2771;-4.125,-1.634,-2.9239;/R:/0/N:8,3,18,2,21,12,13,11,23,25,24,22,1/CRV:5.2,9.2,11.2,12.1 g16 /aplic/Gaussian/g16b01_iqtc04/g16/l1.exe "/scratch/3192741.1.iqtc04.q/Gau-12426.inp" -scrdir="/scratch/3192741.1.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 12 14 133 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 12.0000000 14.0030740 132.9054290 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 2 0 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 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 21 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 22 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 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 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 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 7 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 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 -0.0285397215 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 0 296.9939564 AuxInfo=1/0/N:8,3,18,2,21,12,13,11,25,24,22,1;23/E:(6,7)(9,10);/CRV:5.2,11.1,12-1;/rA:25nOCCHHHHCHHCCCHHHHCHHC2N1Cs2F2F/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s12;s13;s12;s13;s8;s18;s18;s18;s21;s1;s13s23;s12;/rC:-1.2363,-.263,-1.2164;-1.414,-.754,-3.6053;-.2321,.1316,-4.0002;-2.1435,-.8015,-4.4216;-1.047,-1.7744,-3.4512;.3809,.2921,-3.1088;-.5833,1.1167,-4.3284;.6185,-.4816,-5.1134;.008,-.6673,-6.0015;1.0076,-1.4507,-4.7902;-2.1033,-.3461,-2.2645;-3.14,-1.4279,-1.9101;-2.8378,.9868,-2.4997;-3.6852,-1.1523,-1.0064;-2.1386,1.7686,-2.7966;-2.6326,-2.3819,-1.7638;-3.6585,.9164,-3.2161;1.7988,.4306,-5.4979;1.4331,1.3996,-5.8495;2.4269,.6256,-4.624;2.6443,-.1351,-6.5419;3.3041,-.594,-7.3671;-1.413,1.0879,1.1519;-3.4276,1.4469,-1.2771;-4.125,-1.634,-2.9239;/R:/0/N:8,3,18,2,21,12,13,11,23,25,24,22,1/CRV:5.2,9.2,11.2,12.1 0.000000 2.445335 0.000000 2.985576 1.528789 0.000000 3.374358 1.095785 2.168396 0.000000 2.704487 1.095286 2.144348 1.758054 0.000000 2.550456 2.136052 1.093675 3.048337 2.535012 0.000000 3.466175 2.170788 1.096096 2.474338 3.056574 1.759882 0.000000 4.321395 2.545470 1.529266 2.865244 2.684754 2.161779 2.148244 0.000000 4.960740 2.787711 2.168204 2.672713 2.973692 3.070353 2.516244 1.093550 0.000000 4.383823 2.784519 2.159776 3.238374 2.473670 2.501403 3.055429 1.093165 1.755004 0.000000 1.362745 1.561851 2.596617 2.205017 2.136347 2.700324 2.951254 3.942421 4.304206 4.156582 0.000000 2.337165 2.511405 3.905998 2.773643 2.622196 4.097873 4.342802 5.028218 5.218097 5.049607 1.539687 0.000000 2.402870 2.506023 3.126129 2.715468 3.425891 3.348756 2.905801 4.575310 4.805983 5.096585 1.540010 2.504007 0.000000 2.613845 3.474423 4.747160 3.763444 3.650276 4.800023 5.079936 5.986583 6.231100 6.035664 2.176044 1.090826 2.742978 0.000000 2.727370 2.746390 2.786219 3.040742 3.764685 2.936930 2.278187 4.246416 4.562103 4.923077 2.180959 3.465080 1.090099 3.758826 0.000000 2.596005 2.743394 4.133004 3.130589 2.393852 4.247448 4.797577 5.039873 5.279277 4.824670 2.162235 1.090389 3.454293 1.787116 4.305548 0.000000 3.355121 2.824778 3.601523 2.588299 3.757065 4.088827 3.276284 4.883275 4.869266 5.463815 2.217691 2.733179 1.091676 3.027030 1.792384 3.747031 0.000000 5.293824 3.912504 2.541110 4.268376 4.141233 2.781621 2.741006 1.540554 2.160102 2.160155 5.126913 6.381157 5.549517 7.263234 4.958857 6.441404 5.935077 0.000000 5.599596 4.216679 2.792948 4.435779 4.687946 3.137674 2.541597 2.178168 2.515157 3.070397 5.329736 6.665383 5.443533 7.494341 4.713052 6.893668 5.752611 1.093758 0.000000 5.081383 4.206392 2.775510 4.792359 4.382134 2.567682 3.064333 2.176204 3.069216 2.520512 5.199473 6.524802 5.688632 7.321635 5.048701 6.544046 6.252929 1.093727 1.757474 0.000000 6.590654 5.047436 3.847746 5.278581 5.085812 4.134189 4.109036 2.502961 2.743215 2.734609 6.393820 7.522227 6.903031 8.469949 6.366095 7.464878 7.203604 1.457675 2.074081 2.074698 0.000000 7.652184 6.036302 4.936303 6.196423 5.971549 5.240510 5.222263 3.507763 3.568491 3.556415 7.438959 8.485343 7.994587 9.466840 7.489567 8.356899 8.245567 2.609508 3.127021 3.127549 1.151884 0.000000 2.732158 5.101313 5.371479 5.930155 5.432688 4.690952 5.542800 6.770786 7.501371 6.900142 3.768849 4.322845 3.921012 3.852150 4.071904 4.693395 4.914375 7.414018 7.564176 6.951220 8.783624 9.881945 0.000000 2.780148 3.784079 4.399635 4.073318 4.557480 4.381114 4.184459 5.899757 6.212371 6.356829 2.437952 2.957656 1.433295 2.625848 2.018480 3.940624 2.023515 6.794427 6.673522 6.793543 8.190828 9.304277 3.176076 0.000000 3.624885 2.930563 4.408018 2.619603 3.126040 4.903834 4.699184 5.349992 5.242910 5.464467 2.486101 1.428469 2.950525 2.025424 3.942093 2.032811 2.609094 6.780872 6.975268 7.136090 7.820511 8.718651 5.601354 3.562305 0.000000 0.6260521 0.1705841 0.1429658 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= 779 779 779 779 779 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -661.845816587738 -661.780231665775 0.065584921963 -661.931517158519 -0.151285492744 -661.861355236811 0.070161921708 -662.226121059254 -0.364765822442 -662.230673471080 -0.004552411827 -662.237432285306 -0.006758814225 -662.239425777166 -0.001993491861 -662.240158390499 -0.000732613333 -662.240207896556 -0.000049506057 -662.240223030928 -0.000015134372 -662.240224384642 -0.000001353714 -662.240224405296 -0.000000020654 -662.240224406401 -0.000000001104 -662.240224406 14 6.445752738345e+02 -3.113518394689e+03 1.024434489400e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072496645 LenY= 1071878063 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. PT13216.100S Fri Jun 21 13:32:11 2024 -10.21109 -10.20834 -10.20746 -10.19097 -10.17322 -10.15440 -10.14291 -1.17178 -1.15859 -1.02954 -0.91112 -0.90686 -0.80973 -0.75363 -0.71521 -0.67124 -0.64937 -0.58509 -0.53190 -0.50971 -0.50843 -0.50510 -0.50176 -0.48564 -0.48337 -0.47282 -0.46708 -0.45926 -0.43346 -0.42814 -0.42280 -0.39982 -0.37596 -0.36968 -0.36284 -0.35415 -0.34536 -0.33803 -0.33240 -0.32557 -0.32287 -0.31030 -0.30654 -0.30499 -0.19086 -0.18908 -0.02934 -0.00137 0.00393 0.00466 0.01204 0.01784 0.01954 0.02360 0.02402 0.02954 0.03173 0.03362 0.03551 0.04382 0.04957 0.05585 0.06706 0.06826 0.07145 0.07225 0.07241 0.07401 0.07552 0.08015 0.08140 0.08653 0.08806 0.09707 0.09853 0.10231 0.10850 0.11491 0.12262 0.12574 0.12853 0.13286 0.13777 0.14406 0.14862 0.15134 0.15440 0.16416 0.16525 0.16971 0.17542 0.17579 0.17920 0.18740 0.18926 0.19196 0.20517 0.21101 0.21324 0.21698 0.22297 0.22920 0.23039 0.23317 0.23700 0.24236 0.24507 0.24843 0.25748 0.26104 0.26529 0.26747 0.27147 0.27763 0.27970 0.28605 0.28856 0.28948 0.29590 0.29733 0.30137 0.30378 0.30454 0.30758 0.31365 0.31861 0.32089 0.32294 0.33166 0.33516 0.33672 0.33999 0.34241 0.34919 0.35284 0.35376 0.35772 0.36093 0.36176 0.36762 0.37180 0.37453 0.37970 0.38455 0.38861 0.39193 0.39822 0.40009 0.40451 0.40918 0.41257 0.41732 0.41933 0.42235 0.42737 0.43105 0.43762 0.44432 0.44879 0.45031 0.45489 0.46057 0.46117 0.46819 0.46927 0.47668 0.47788 0.48314 0.48914 0.49456 0.50129 0.50888 0.51147 0.51784 0.52035 0.52298 0.52459 0.53373 0.53881 0.54821 0.54906 0.55526 0.55891 0.56433 0.56570 0.57007 0.57421 0.58011 0.58204 0.58787 0.58941 0.59307 0.59969 0.60466 0.61086 0.62199 0.62214 0.63163 0.63333 0.64376 0.64741 0.65152 0.65736 0.66059 0.66414 0.66942 0.67180 0.68109 0.68537 0.68877 0.69126 0.69788 0.70527 0.70743 0.71146 0.72030 0.72467 0.72741 0.73224 0.74076 0.74573 0.74903 0.75052 0.75571 0.76329 0.76753 0.77287 0.77380 0.78370 0.78764 0.79378 0.80058 0.80308 0.81139 0.81742 0.82191 0.82455 0.83434 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5.40205 5.40916 5.44600 5.44654 5.47371 5.49154 5.51474 5.52418 5.54607 5.54939 5.55921 5.57966 5.59742 5.60748 5.63913 5.64676 5.65820 5.68593 5.70068 5.71612 5.72717 5.74566 5.75704 5.76652 5.79756 5.81469 5.83764 5.85747 5.88749 5.94738 5.95600 5.96702 6.11053 6.17126 6.28414 6.33966 6.77829 6.79199 6.91726 6.92996 6.93136 6.95092 7.05119 7.06028 7.09088 7.11538 7.14105 7.18828 7.30794 7.31895 7.34383 7.35498 7.40605 7.44692 7.48653 8.60531 8.62574 8.66436 8.67903 8.89634 8.90327 8.91597 8.94219 9.37420 9.38000 19.84233 23.16968 23.45713 23.50046 23.51601 23.58198 23.66801 23.71133 23.73299 32.49801 44.65448 57.69294 57.79554 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 C N Cs F F -1.202512 -0.873095 -0.179560 0.119502 0.232540 0.115564 0.153157 -0.233052 0.149476 0.142423 2.223263 -0.391153 -0.649809 0.112696 0.094345 0.143406 0.186118 0.094269 0.150731 0.144797 -0.247263 -0.315368 0.924715 -0.446762 -0.448425 -0.00000 -0.9596 6.4083 13.0382 14.5596 -124.0936 -90.4554 -142.7816 -2.6301 10.9071 -12.4281 -4.9834 28.6548 -23.6714 -2.6301 10.9071 -12.4281 291.5966 -2.8810 1239.6016 95.1133 34.0641 440.6310 -148.9045 108.2223 264.7996 -22.2724 -3675.1165 -617.7725 -12027.2086 -18.7364 514.2305 3.3134 -286.8456 2325.2927 -974.7657 -689.6152 -2969.9229 -1468.7984 -295.2988 69.6085 184.4036 GINC-G8NODEN7 G1JESUS 21-Jun-2024 0 Title 0 1 Version=EM64L-G16RevB.01 HF=-662.2402244 RMSD=5.863e-08 Dipole=-0.3775331,2.5212372,5.1296098 Quadrupole=-3.7050543,21.3041579,-17.5991036,-1.9554473,8.1091459,-9.2400121 PG=C01 [X(C8H12Cs1F2N1O1)] 0 -1.236311 -0.262982 -1.21641 0 -1.414019 -0.754015 -3.605336 0 -0.232091 0.131605 -4.000204 0 -2.143549 -0.801509 -4.421593 0 -1.046952 -1.774378 -3.451153 0 0.380947 0.292068 -3.108822 0 -0.583329 1.116662 -4.328413 0 0.618461 -0.481605 -5.113393 0 0.008027 -0.667312 -6.0015 0 1.007599 -1.450697 -4.790218 0 -2.103315 -0.346127 -2.264487 0 -3.14002 -1.427915 -1.910068 0 -2.837821 0.986837 -2.499727 0 -3.685242 -1.152258 -1.006382 0 -2.138552 1.768623 -2.796628 0 -2.632627 -2.381915 -1.76383 0 -3.658515 0.916355 -3.216142 0 1.798835 0.430623 -5.497925 0 1.433083 1.399601 -5.849512 0 2.426919 0.62557 -4.624 0 2.644295 -0.135104 -6.54194 0 3.304056 -0.594026 -7.367133 0 -1.413027 1.087851 1.151861 0 -3.42765 1.446864 -1.277102 0 -4.125007 -1.634008 -2.923898