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) 260.98985000000005 0 1 AuxInfo=1/0/N:12,13,25,3,8,2,20,11,1,24;23/E:(1,2);/CRV:9-1;/rA:28nOCCHHHHCHHCCCHHHHHHCHHCsOCHHH/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s13;s12;s13;s12;s13;s12;s8;s20;s20;s1;s20;s24;s25;s25;s25;/rC:-1.4448,-.0911,-1.1661;-1.3951,-.7546,-3.5005;-.289,.2075,-3.932;-2.052,-.9611,-4.3557;-.9372,-1.7102,-3.2176;.2577,.5154,-3.0353;-.7307,1.1159,-4.3566;.6795,-.3986,-4.9519;.131,-.7436,-5.8344;1.1688,-1.2785,-4.5219;-2.2383,-.2856,-2.2713;-3.29,-1.3898,-1.9963;-3.0038,1.0144,-2.6312;-3.6572,1.2901,-1.7981;-3.9032,-1.104,-1.1365;-2.3024,1.8384,-2.7822;-2.7836,-2.3274,-1.7481;-3.6224,.9188,-3.5315;-3.9576,-1.5756,-2.8462;1.7481,.5821,-5.3987;1.2864,1.4598,-5.8757;2.3198,.9463,-4.531;-.0506,.1869,1.0468;2.6295,-.0544,-6.3186;3.6423,.8104,-6.7891;4.2765,1.1796,-5.9707;4.2635,.2424,-7.4825;3.2247,1.6771,-7.3201;/R:/0/N:12,13,25,3,8,2,20,11,23,24,1/E:(1,2) g16 /aplic/Gaussian/g16b01_iqtc04/g16/l1.exe "/scratch/3192759.1.iqtc04.q/Gau-16628.inp" -scrdir="/scratch/3192759.1.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 27 28 16 12 12 1 1 1 1 12 1 1 12 12 12 1 1 1 1 1 1 12 1 1 133 16 12 1 1 1 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 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 0 1 1 0 0 0 1 1 1 1 1 1 0 1 1 0 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 -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 26 27 28 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 25 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 24 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 8 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 28 28 28 1.00e+00 60 F Grimme-D3 -0.0266034293 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 0 0 260.98985000000005 AuxInfo=1/0/N:12,13,25,3,8,2,20,11,1,24;23/E:(1,2);/CRV:9-1;/rA:28nOCCHHHHCHHCCCHHHHHHCHHCsOCHHH/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s13;s12;s13;s12;s13;s12;s8;s20;s20;s1;s20;s24;s25;s25;s25;/rC:-1.4448,-.0911,-1.1661;-1.3951,-.7546,-3.5005;-.289,.2075,-3.932;-2.052,-.9611,-4.3557;-.9372,-1.7102,-3.2176;.2577,.5154,-3.0353;-.7307,1.1159,-4.3566;.6795,-.3986,-4.9519;.131,-.7435,-5.8344;1.1688,-1.2785,-4.5219;-2.2383,-.2856,-2.2713;-3.2901,-1.3898,-1.9963;-3.0038,1.0144,-2.6312;-3.6572,1.2901,-1.7981;-3.9031,-1.104,-1.1365;-2.3024,1.8384,-2.7822;-2.7836,-2.3274,-1.7481;-3.6224,.9188,-3.5315;-3.9576,-1.5756,-2.8462;1.7481,.5821,-5.3987;1.2864,1.4598,-5.8757;2.3198,.9463,-4.531;-.0506,.1869,1.0468;2.6295,-.0544,-6.3186;3.6423,.8104,-6.7891;4.2765,1.1796,-5.9707;4.2635,.2424,-7.4825;3.2247,1.6771,-7.3201;/R:/0/N:12,13,25,3,8,2,20,11,23,24,1/E:(1,2) 0.000000 2.427332 0.000000 3.012494 1.528146 0.000000 3.361337 1.097941 2.157105 0.000000 2.662184 1.096724 2.146641 1.760467 0.000000 2.600033 2.135706 1.094507 3.042757 2.532658 0.000000 3.485073 2.161756 1.095671 2.461674 3.053980 1.755944 0.000000 4.351963 2.556866 1.531578 2.851919 2.709651 2.164924 2.153376 0.000000 4.970057 2.788582 2.167928 2.645674 2.987204 3.071826 2.526676 1.094837 0.000000 4.416061 2.809145 2.163673 3.240720 2.514540 2.501624 3.060840 1.094798 1.756733 0.000000 1.374333 1.562711 2.607868 2.199030 2.148911 2.730492 2.930130 3.963934 4.303419 4.202343 0.000000 2.404336 2.501371 3.912084 2.698692 2.670173 4.158858 4.289497 5.047357 5.181894 5.125637 1.549543 0.000000 2.408161 2.544221 3.116601 2.789641 3.469572 3.324145 2.855567 4.577066 4.814335 5.122778 1.550967 2.503059 0.000000 2.683661 3.492257 4.131589 3.766298 4.291208 4.178215 3.891073 5.621881 5.897237 6.107927 2.172491 2.712154 1.094036 0.000000 2.659005 3.464251 4.753621 3.716214 3.673575 4.851893 5.036018 6.004703 6.202809 6.100505 2.174669 1.094060 2.744190 2.495921 0.000000 2.658984 2.839487 2.834675 3.221065 3.826927 2.892831 2.338964 4.313202 4.680113 4.979013 2.185483 3.466168 1.092576 1.761999 3.732066 0.000000 2.670597 2.733634 4.173540 3.033432 2.439178 4.357573 4.782825 5.096924 5.263255 4.941240 2.177204 1.094172 3.463560 3.721798 1.767552 4.319131 0.000000 3.370042 2.786061 3.431850 2.584393 3.770976 3.932486 3.013562 4.718034 4.706849 5.363269 2.225881 2.792319 1.096546 1.773051 3.147508 1.774706 3.797672 0.000000 3.367560 2.769191 4.220974 2.507431 3.046063 4.709243 4.465246 5.227077 5.132059 5.401472 2.225004 1.096534 2.768424 3.066061 1.774435 3.794622 1.774619 2.608485 0.000000 5.344400 3.907674 2.538023 4.232090 4.150070 2.794906 2.741453 1.517655 2.135961 2.136909 5.140586 6.391240 5.516061 6.533233 7.276439 4.983068 6.506098 5.695816 6.612574 0.000000 5.660830 4.211400 2.797905 4.395054 4.696730 3.165141 2.548477 2.162285 2.488286 3.057015 5.335002 6.641844 5.397329 6.410525 7.480979 4.753149 6.924299 5.466646 6.774308 1.100522 0.000000 5.154711 4.213784 2.776857 4.773073 4.403493 2.583629 3.060194 2.162561 3.057073 2.505002 5.234583 6.584308 5.652875 6.581170 7.379178 5.021831 6.671405 6.025760 6.971712 1.101105 1.771960 0.000000 2.630208 4.834451 4.984580 5.874511 4.750742 4.106872 5.524654 6.071301 6.946198 5.885940 4.002326 4.715978 4.788918 4.724214 4.612467 4.739101 4.647811 5.852730 5.790168 6.703450 7.164436 6.108007 0.000000 6.568838 4.962849 3.779226 5.156783 5.007999 4.090292 4.063301 2.405993 2.636693 2.619276 6.334881 7.450314 6.817186 7.859113 8.404312 6.357094 7.440365 6.913874 7.600124 1.424167 2.071971 2.071969 7.841622 0.000000 7.636031 6.216094 4.897137 6.440928 6.330997 5.062951 5.013355 3.689847 3.956741 3.952503 7.496265 8.710308 7.842239 8.855673 9.620356 7.242325 8.749330 7.962389 8.888085 2.360773 2.608903 2.620374 8.684905 1.412443 0.000000 7.578350 6.481530 5.093659 6.873238 6.566101 5.020770 5.261305 4.057940 4.571947 4.218937 7.633833 8.924701 8.011382 8.964714 9.771957 7.340426 8.942890 8.271040 9.227886 2.660243 3.004707 2.440407 8.303864 2.087233 1.099247 0.000000 8.520149 6.990764 5.773495 7.149275 7.003604 5.991573 5.956253 4.433937 4.557017 4.544899 8.349268 9.477302 8.771869 9.805521 10.429768 8.231125 9.441956 8.846233 9.611836 3.284046 3.595461 3.603476 9.558474 2.027981 1.090608 1.778881 0.000000 7.924780 6.468788 5.097567 6.602408 6.754723 5.339678 4.974184 4.049037 4.199751 4.559905 7.693347 8.954921 7.824267 8.831907 9.837583 7.153111 9.120521 7.861987 9.065376 2.659154 2.427021 3.021908 9.107895 2.086946 1.098924 1.781838 1.778782 0.000000 0.6978016 0.2062741 0.1668495 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= 782 782 782 782 782 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -485.433159373962 -485.429332790155 0.003826583807 -485.558373060565 -0.129040270410 -485.555009935691 0.003363124874 -485.934023256147 -0.379013320457 -485.942522003380 -0.008498747232 -485.952194127272 -0.009672123892 -485.954881598211 -0.002687470939 -485.955531949001 -0.000650350790 -485.955565127539 -0.000033178538 -485.955566879107 -0.000001751568 -485.955566913721 -0.000000034614 -485.955566919392 -0.000000005671 -485.955566919819 -0.000000000428 -485.955566920 14 4.688469328715e+02 -2.371976503978e+03 7.952585143603e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072493395 LenY= 1071873239 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. PT12883S Fri Jun 21 13:32:00 2024 -10.14611 -10.13706 -10.12347 -10.11691 -10.11657 -1.02314 -1.02239 -0.88371 -0.77623 -0.72370 -0.69445 -0.65190 -0.64575 -0.59784 -0.56254 -0.50863 -0.50181 -0.50172 -0.47671 -0.47508 -0.46866 -0.44291 -0.43551 -0.40641 -0.40083 -0.38981 -0.37990 -0.36119 -0.35160 -0.34177 -0.33506 -0.32121 -0.31270 -0.30885 -0.28973 -0.28918 -0.28540 -0.25281 -0.16981 -0.16905 -0.02706 0.00375 0.00670 0.00761 0.01687 0.02201 0.02362 0.02701 0.02763 0.03219 0.03375 0.04574 0.05128 0.05719 0.06476 0.06686 0.07126 0.07216 0.07580 0.07648 0.07693 0.07953 0.08243 0.08479 0.09372 0.09555 0.10043 0.10374 0.10557 0.11288 0.11357 0.11896 0.12481 0.12797 0.12904 0.13860 0.14112 0.14950 0.15391 0.16120 0.16378 0.16888 0.17573 0.17827 0.18364 0.18794 0.19175 0.19917 0.20355 0.20617 0.21102 0.21867 0.22400 0.22466 0.23393 0.23907 0.24148 0.24433 0.24925 0.25121 0.25575 0.26214 0.26463 0.26678 0.27091 0.27454 0.27686 0.28171 0.28440 0.28885 0.28998 0.29589 0.29688 0.30220 0.30333 0.30996 0.31151 0.31518 0.31638 0.31711 0.32078 0.32445 0.32615 0.32775 0.33267 0.33567 0.33621 0.33979 0.34474 0.34884 0.35130 0.35236 0.35464 0.35695 0.36115 0.36506 0.36859 0.37156 0.37573 0.37686 0.38132 0.38366 0.38957 0.39501 0.39662 0.39823 0.40350 0.41148 0.41479 0.42019 0.42335 0.42618 0.42700 0.42997 0.43710 0.44281 0.44845 0.44939 0.45166 0.45394 0.46041 0.46642 0.47163 0.47609 0.48060 0.48451 0.48712 0.49447 0.50450 0.50467 0.50868 0.51384 0.51949 0.52278 0.53069 0.53150 0.53393 0.53889 0.54517 0.55279 0.55654 0.55980 0.56537 0.56804 0.57992 0.58469 0.58817 0.59001 0.59387 0.60343 0.60769 0.61251 0.61901 0.62743 0.62862 0.63013 0.63797 0.64652 0.65339 0.65500 0.66056 0.66857 0.67172 0.67556 0.67762 0.68213 0.68476 0.69105 0.69315 0.70055 0.70291 0.70757 0.70948 0.71600 0.71775 0.71948 0.72114 0.72470 0.73027 0.74136 0.74229 0.74600 0.75112 0.75875 0.76572 0.77731 0.77959 0.78291 0.78624 0.79968 0.80190 0.80613 0.81122 0.81203 0.82060 0.82085 0.82764 0.82947 0.84214 0.84682 0.84993 0.86538 0.86958 0.87418 0.88460 0.89065 0.90095 0.90724 0.91732 0.92467 0.92936 0.93721 0.95375 0.95993 0.96470 0.96730 0.97711 0.98028 0.99802 1.00346 1.01089 1.01349 1.01596 1.01820 1.03482 1.04475 1.04731 1.05096 1.05584 1.06727 1.07561 1.08159 1.09092 1.09438 1.09967 1.11725 1.12017 1.12619 1.13028 1.14113 1.15668 1.15869 1.16450 1.18075 1.18376 1.19060 1.19437 1.21060 1.21242 1.22209 1.22967 1.23499 1.24107 1.25284 1.25612 1.27184 1.27673 1.28019 1.28548 1.29367 1.29890 1.30490 1.31369 1.32139 1.33307 1.35067 1.35564 1.35833 1.36199 1.37316 1.38967 1.39193 1.40265 1.40403 1.42627 1.43234 1.43764 1.44672 1.46176 1.46774 1.47362 1.48145 1.50193 1.51891 1.52587 1.54146 1.54581 1.55236 1.55720 1.57376 1.57740 1.59379 1.60209 1.61217 1.61368 1.62212 1.62638 1.64068 1.64936 1.65375 1.66451 1.67281 1.67817 1.68344 1.69201 1.70776 1.71529 1.72055 1.74171 1.74667 1.75271 1.75750 1.76997 1.77848 1.79671 1.80241 1.81327 1.82177 1.83208 1.84778 1.85398 1.85823 1.88123 1.88659 1.92192 1.94680 1.95569 1.96039 1.98704 2.00446 2.02177 2.03299 2.07539 2.08501 2.10393 2.10876 2.11526 2.14076 2.14150 2.15853 2.16501 2.20156 2.23030 2.25040 2.26375 2.28853 2.29291 2.29845 2.32205 2.33369 2.34469 2.36019 2.38228 2.39011 2.40852 2.42409 2.44801 2.47934 2.49829 2.54710 2.56654 2.62778 2.65295 2.68407 2.70123 2.71502 2.71822 2.72895 2.75042 2.76742 2.79286 2.79946 2.81757 2.81949 2.83784 2.84144 2.86012 2.87073 2.87311 2.88464 2.89780 2.91090 2.91981 2.92338 2.94953 2.95678 2.97051 2.99384 2.99733 3.00946 3.01504 3.01934 3.04295 3.04975 3.06343 3.07640 3.07964 3.08782 3.09425 3.10323 3.10802 3.11391 3.12042 3.12750 3.14209 3.15746 3.16063 3.17138 3.17637 3.19137 3.19993 3.20402 3.21170 3.21998 3.22866 3.23454 3.23889 3.25391 3.27500 3.28958 3.29841 3.31726 3.31901 3.32789 3.33279 3.35234 3.36371 3.37427 3.38324 3.39707 3.40231 3.40487 3.41869 3.42271 3.43459 3.44951 3.45390 3.46468 3.47546 3.48314 3.49744 3.50049 3.51416 3.52229 3.53992 3.54563 3.54931 3.56181 3.57202 3.59121 3.60454 3.61460 3.62188 3.63836 3.65009 3.65508 3.66713 3.67720 3.68397 3.69789 3.71471 3.71952 3.72819 3.73971 3.74597 3.75396 3.76042 3.77868 3.78898 3.79863 3.80348 3.82571 3.84812 3.85606 3.86297 3.88504 3.90042 3.92141 3.92688 3.94231 3.96787 3.98802 4.00749 4.01794 4.02210 4.03104 4.04137 4.05193 4.05645 4.06704 4.07937 4.09495 4.10225 4.11946 4.13074 4.13791 4.14088 4.14575 4.15823 4.16683 4.17308 4.19558 4.19843 4.20914 4.21259 4.22535 4.22976 4.23492 4.25890 4.26566 4.27535 4.28053 4.28273 4.28759 4.29983 4.30879 4.31513 4.32686 4.33644 4.34956 4.35344 4.36097 4.37148 4.38902 4.40350 4.40930 4.42743 4.44829 4.45868 4.46960 4.48928 4.49520 4.50445 4.53584 4.54320 4.55783 4.58520 4.58914 4.61689 4.63053 4.63601 4.64707 4.66985 4.67210 4.68579 4.69534 4.71011 4.72779 4.73832 4.75309 4.77564 4.79001 4.79890 4.81187 4.82494 4.83239 4.84674 4.85766 4.88992 4.89339 4.90967 4.92382 4.93179 4.94397 4.96756 5.00269 5.01120 5.02996 5.04057 5.05337 5.07380 5.08464 5.10190 5.12344 5.13461 5.14515 5.14610 5.16372 5.18269 5.20782 5.21446 5.22185 5.23733 5.24721 5.26519 5.28554 5.30483 5.32207 5.32941 5.35078 5.36017 5.36134 5.38714 5.39519 5.40718 5.42035 5.43463 5.44938 5.47865 5.49113 5.51118 5.51306 5.52317 5.52812 5.55720 5.57035 5.59619 5.59889 5.61142 5.62453 5.64007 5.65534 5.66277 5.69595 5.69748 5.71397 5.72153 5.73394 5.74339 5.76927 5.77496 5.79660 5.80514 5.82523 5.83964 5.85044 5.86994 5.89077 5.91030 5.98600 6.04474 6.11064 6.14392 6.16093 6.24843 6.36730 6.46225 6.50116 6.76141 6.78274 6.93206 6.94856 7.04201 7.16313 7.16752 7.45392 7.53615 7.54671 19.85870 23.19204 23.50914 23.60933 23.65811 23.72101 23.75916 23.86094 23.93018 44.52316 44.65518 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 O C C H H H H C H H C C C H H H H H H C H H Cs O C H H H -1.116373 -0.678795 -0.212668 0.159529 0.150476 0.092904 0.168973 -0.017506 0.075164 0.027809 2.050573 -1.241654 -1.207391 0.196644 0.179745 0.143991 0.151629 0.187174 0.178417 -0.251952 0.187655 0.162836 0.888895 -0.402043 -0.334464 0.160484 0.136769 0.163180 -0.00000 5.2023 2.3022 9.6333 11.1877 -96.6222 -88.2356 -98.3843 2.3093 -6.1397 -7.7349 -2.2081 6.1785 -3.9703 2.3093 -6.1397 -7.7349 125.1364 -4.8580 812.4116 35.7867 10.5713 252.3146 29.6696 51.4808 250.9282 -21.3539 -2495.2667 -427.4773 -8115.0445 -147.6370 346.0263 -167.7411 89.1845 480.1675 -248.7693 -511.2950 -1622.8919 -1366.1314 -25.7991 147.0448 84.2214 GINC-G8NODEN8 G1JESUS 21-Jun-2024 0 Title 0 1 Version=EM64L-G16RevB.01 HF=-485.9555669 RMSD=3.116e-08 Dipole=2.0467589,0.9057456,3.7900322 Quadrupole=-1.641701,4.5935313,-2.9518304,1.7169197,-4.564714,-5.750711 PG=C01 [X(C8H17Cs1O2)] 0 -1.444767 -0.091144 -1.166135 0 -1.3951 -0.754618 -3.500503 0 -0.289042 0.207484 -3.932042 0 -2.052037 -0.961062 -4.355657 0 -0.937228 -1.710181 -3.21756 0 0.257744 0.515392 -3.035291 0 -0.73067 1.115913 -4.35656 0 0.679548 -0.398629 -4.95194 0 0.130976 -0.743548 -5.834418 0 1.168809 -1.278538 -4.521863 0 -2.238309 -0.285574 -2.27125 0 -3.290052 -1.389811 -1.996328 0 -3.003794 1.014414 -2.6312 0 -3.657206 1.290058 -1.798141 0 -3.903148 -1.103958 -1.136462 0 -2.302361 1.838375 -2.782206 0 -2.783623 -2.327417 -1.748059 0 -3.62239 0.918808 -3.53154 0 -3.957573 -1.575616 -2.846198 0 1.748139 0.582076 -5.398716 0 1.286415 1.459818 -5.875716 0 2.319838 0.94634 -4.531016 0 -0.050611 0.186864 1.04679 0 2.629531 -0.05442 -6.318647 0 3.64234 0.810394 -6.789083 0 4.276522 1.179623 -5.970653 0 4.263539 0.242366 -7.482539 0 3.224682 1.677101 -7.320133