Gaussian 09 14-Mar-2025 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 42 42 (5D, 7F) Aug-CC-pVTZ RB3LYP Aug-CC-pVTZ SP #p b3lyp/aug-cc-pvtz empiricaldispersion=gd3bj scf=NoVarAccscrf=(smd,solvent=thf) nosymm Int=Grid=UltraFine 343.2147095999998 0 1 AuxInfo=1/0/N:4,24,23,25,22,26,14,18,13,19,20,6,16,21,15,12,5,7,2,8,9,10,11,17,1,3/E:(3,4)(5,6)(7,8)(9,10)(21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,17.3,19.3,24.1,25.1/rA:42nO1C3OCC3CCCFFFC3C3C3C3C2N1C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s5;s6;s7;s8;s8;s8;s7;s12;s13;s14;s15;s16;s15;s12s18;s5;s20;s21;s22;s23;s24;s21s25;s4;s4;s4;s6;s6;s7;s13;s14;s18;s19;s20;s22;s23;s24;s25;s26;/rC:2.9209,1.1632,-.1665;2.092,.2966,.0678;1.8758,-.7477,-.7545;2.7262,-.8417,-1.9147;1.1867,.2621,1.2572;.554,-1.0526,1.6491;1.406,-1.9405,2.6153;2.56,-2.6592,1.9335;3.5012,-1.8421,1.3902;3.2205,-3.4729,2.8029;2.1184,-3.4566,.9259;1.805,-1.195,3.8749;2.9567,-.4006,3.9675;3.2244,.3274,5.1228;2.3254,.2808,6.1994;2.5714,1.0641,7.371;2.7623,1.7111,8.3201;1.1657,-.5067,6.1175;.9212,-1.2392,4.9623;1.0566,1.4302,1.9244;.2321,1.7529,3.0997;.7901,2.5835,4.0888;.0701,2.9149,5.236;-1.237,2.4491,5.4014;-1.8208,1.6614,4.4041;-1.0945,1.3144,3.2653;2.4354,-1.7673,-2.411;3.776,-.881,-1.6155;2.5636,.0124,-2.5766;.3107,-1.6409,.7634;-.378,-.8783,2.1804;.7463,-2.7612,2.9137;3.6495,-.3334,3.1384;4.1148,.9431,5.186;.4676,-.5339,6.9466;.022,-1.844,4.8962;1.6757,2.2498,1.5649;1.8038,2.9515,3.9618;.5288,3.537,5.9986;-1.8012,2.7098,6.2919;-2.8468,1.321,4.5098;-1.573,.7299,2.4875; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3359543.1.iqtc04.q/Gau-13465.inp" -scrdir="/scratch/3359543.1.iqtc04.q/" nprocshared=12 mem=30GB #p b3lyp/aug-cc-pvtz empiricaldispersion=gd3bj scf=NoVarAcc scrf=(smd, 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,70=32201,72=20,74=-5,75=-5,124=41/1,2,3 4//1 5/5=2,38=1,53=20/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 product2.5 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 12 16 12 12 12 12 12 19 19 19 12 12 12 12 12 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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/g09d01_prebuilt/g09/l101.exe) 0.10000e-02 0.10000e-05 F 42 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=141 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. NBasis= 1564 RedAO= T EigKep= 1.07D-06 NBF= 1564 NBsUse= 1548 1.00D-06 EigRej= 9.93D-07 NBFU= 1548 Grimme-D3(BJ) -0.1037591008 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.2147095999998 AuxInfo=1/0/N:4,24,23,25,22,26,14,18,13,19,20,6,16,21,15,12,5,7,2,8,9,10,11,17,1,3/E:(3,4)(5,6)(7,8)(9,10)(21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,17.3,19.3,24.1,25.1/rA:42nO1C3OCC3CCCFFFC3C3C3C3C2N1C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s5;s6;s7;s8;s8;s8;s7;s12;s13;s14;s15;s16;s15;s12s18;s5;s20;s21;s22;s23;s24;s21s25;s4;s4;s4;s6;s6;s7;s13;s14;s18;s19;s20;s22;s23;s24;s25;s26;/rC:2.9209,1.1632,-.1665;2.092,.2966,.0678;1.8758,-.7477,-.7545;2.7262,-.8417,-1.9147;1.1867,.2622,1.2572;.554,-1.0526,1.6491;1.406,-1.9405,2.6153;2.56,-2.6592,1.9335;3.5012,-1.8422,1.3902;3.2205,-3.4729,2.8029;2.1184,-3.4566,.9259;1.805,-1.195,3.8749;2.9567,-.4006,3.9675;3.2244,.3274,5.1228;2.3254,.2808,6.1994;2.5714,1.0641,7.371;2.7623,1.7111,8.3201;1.1657,-.5067,6.1175;.9212,-1.2392,4.9623;1.0566,1.4302,1.9244;.2321,1.7529,3.0997;.79,2.5835,4.0887;.0701,2.9149,5.236;-1.237,2.4491,5.4014;-1.8208,1.6614,4.4041;-1.0945,1.3144,3.2653;2.4354,-1.7673,-2.411;3.776,-.881,-1.6155;2.5636,.0124,-2.5766;.3107,-1.6409,.7634;-.378,-.8783,2.1804;.7463,-2.7612,2.9137;3.6495,-.3334,3.1384;4.1148,.9431,5.186;.4676,-.5339,6.9466;.022,-1.844,4.8962;1.6757,2.2498,1.5649;1.8038,2.9515,3.9618;.5288,3.537,5.9986;-1.8012,2.7098,6.2919;-2.8468,1.321,4.5098;-1.573,.7299,2.4875; 0.000000 1.221891 0.000000 2.255985 1.346598 0.000000 2.667178 2.372354 1.441549 0.000000 2.417909 1.495153 2.354036 3.694508 0.000000 3.716013 2.585827 2.760002 4.178967 1.510815 0.000000 4.434652 3.458985 3.605370 4.844639 2.596917 1.564459 0.000000 4.376239 3.526547 3.368595 4.259045 3.298132 2.585714 1.520870 0.000000 3.434014 2.882460 2.905073 3.538896 3.130890 3.062040 2.429010 1.359627 0.000000 5.513701 4.791994 4.678698 5.424305 4.525064 3.781427 2.382442 1.361710 2.175723 0.000000 4.814612 3.850130 3.197029 3.908463 3.847995 2.957963 2.379099 1.358728 2.175829 2.176737 0.000000 4.810329 4.098907 4.651465 5.873018 3.059055 2.557171 1.517094 2.546138 3.077213 2.888179 3.729555 0.000000 4.420030 4.054773 4.856515 5.903182 3.304175 3.401847 2.569897 3.065274 3.002817 3.296211 4.392427 1.402140 0.000000 5.363520 5.180359 6.125090 7.151281 4.370259 4.593639 3.838937 4.419582 4.326136 4.452401 5.758107 2.426850 1.391514 0.000000 6.454266 6.136032 7.043863 8.201121 5.071690 5.061669 4.315709 5.186171 5.386758 5.140760 6.466899 2.802169 2.417440 1.403329 0.000000 7.546246 7.359050 8.354028 9.480492 6.319731 6.425727 5.744799 6.590103 6.714184 6.470932 7.885518 4.232467 3.725253 2.454296 1.430646 0.000000 8.505713 8.399414 9.443460 10.548370 7.380115 7.550893 6.907857 7.741366 7.822667 7.584370 9.043988 5.396446 4.841679 3.514369 2.594986 1.164387 0.000000 6.734793 6.172657 6.912739 8.189175 4.920737 4.542913 3.791958 4.907430 5.439167 4.899684 6.046656 2.431392 2.800194 2.433758 1.404204 2.452483 3.509868 0.000000 6.006241 5.261703 5.816744 7.121012 4.006524 3.338657 2.497092 3.725008 4.447410 3.865141 4.758448 1.401975 2.415766 2.790070 2.410918 3.718875 4.834087 1.389505 0.000000 2.814062 2.409207 3.548325 4.763168 1.351429 2.548049 3.458417 4.357005 4.119414 5.430895 5.099533 3.355009 3.337101 4.018133 4.605043 5.665177 6.625191 4.620067 4.046298 0.000000 4.271430 3.843485 4.879439 6.172199 2.555030 3.174652 3.905574 5.123034 5.151031 6.027219 5.951648 3.430010 3.579617 3.883157 4.019599 4.918448 5.801419 3.883852 3.591188 1.471420 0.000000 4.966366 4.805547 5.977666 7.177878 3.682890 4.385069 4.797612 5.938349 5.849672 6.651370 6.946318 3.918307 3.689677 3.476422 3.480607 4.031770 4.749232 3.715663 3.923428 2.466897 1.406964 0.000000 6.354699 6.136284 7.249870 8.502877 4.910653 5.370349 5.676906 6.940918 7.013651 7.526521 7.960418 4.664073 4.575305 4.081354 3.599000 3.773610 4.267155 3.699229 4.249158 3.760857 2.437296 1.394383 0.000000 7.067040 6.645543 7.602891 8.947712 5.275562 5.435931 5.832377 7.248344 7.546833 7.854423 8.134280 4.986355 5.269116 4.948075 4.246083 4.505736 5.005790 3.875894 4.295839 4.288132 2.817977 2.418679 1.397421 0.000000 6.604687 5.998017 6.788160 8.177244 4.572272 4.538178 5.156088 6.630401 7.048474 7.371504 7.335430 4.645983 5.221686 5.267801 4.724394 5.333906 6.028442 4.068798 4.030282 3.805425 2.433967 2.786783 2.416351 1.398563 0.000000 5.284265 4.627530 5.406817 6.788146 3.216152 3.306431 4.155651 5.560462 5.882171 6.461552 6.209534 3.882771 4.454891 4.803878 4.623085 5.509829 6.370477 4.069367 3.669298 2.537389 1.406943 2.416620 2.793078 2.422957 1.394522 0.000000 3.723112 3.243769 2.024096 1.089773 4.374234 4.531625 5.133563 4.436920 3.948558 5.541745 3.753619 6.343326 6.544105 7.859308 8.851330 10.184475 11.285513 8.714168 7.545729 5.560673 6.900288 7.992740 9.273321 9.607237 8.735957 7.360584 0.000000 2.647621 2.656320 2.090417 1.092262 4.032847 4.590070 4.963764 4.151677 3.167642 5.152582 3.979990 5.841924 5.663251 6.868013 8.032860 9.273207 10.318090 8.170251 7.179558 5.026747 6.459851 7.311479 8.665214 9.244312 8.603687 7.236311 1.793143 0.000000 2.694550 2.701062 2.090593 1.092693 4.081158 4.798861 5.666433 5.241948 4.478132 6.443390 4.949669 6.607129 6.568836 7.734072 8.783262 10.003003 11.030038 8.820961 7.816525 4.953783 6.378448 7.360873 8.699308 9.166782 8.406614 7.014566 1.791894 1.786512 0.000000 3.942246 2.722315 2.356174 3.694002 2.152437 1.090809 2.172292 2.732302 3.257706 3.997874 2.567289 3.480398 4.336576 5.600738 6.107545 7.489222 8.622640 5.539278 4.262036 3.366877 4.120939 5.397554 6.388838 6.374545 5.357502 4.119242 3.821996 4.271440 4.354786 0.000000 4.534158 3.456082 3.702736 5.138779 2.145060 1.086882 2.121369 3.444512 4.074508 4.479878 3.801792 2.781622 3.813435 4.805113 4.980438 6.278131 7.366337 4.245242 3.091526 2.729932 2.853136 4.121946 4.891401 4.710051 3.671007 2.549202 5.457740 5.627152 5.663441 1.750349 0.000000 5.442207 4.388628 4.334248 5.560371 3.475413 2.134300 1.094456 2.064138 3.279473 2.576951 2.513496 2.120754 3.401263 4.534333 4.747939 6.150705 7.300296 3.939884 2.558087 4.317678 4.547040 5.472508 6.169902 6.104855 5.326339 4.485830 5.673982 5.764387 6.413891 2.463446 2.312403 0.000000 3.700433 3.500159 4.297909 5.161815 3.155759 3.509556 2.808819 2.836912 2.313947 3.186345 4.122351 2.164896 1.082540 2.134277 3.391150 4.585860 5.640635 3.882505 3.404467 3.362638 4.004069 4.193810 5.269076 6.061461 5.958583 5.023612 5.858859 4.787053 5.827481 4.300904 4.175599 3.791162 0.000000 5.488457 5.541265 6.569715 7.452069 4.947009 5.401065 4.718197 5.096360 4.747847 5.097040 6.441409 3.409653 2.152103 1.084410 2.160419 2.677853 3.498771 3.415642 3.874456 4.497582 4.481515 3.866398 4.499997 5.563840 6.029791 5.564504 8.239030 7.050053 7.970570 6.380285 5.704129 5.498350 2.457380 0.000000 7.713324 7.116648 7.831718 9.149786 5.789676 5.323519 4.649704 5.833200 6.464314 5.778097 6.893213 3.414858 3.884356 3.415827 2.161835 2.675734 3.491695 1.084236 2.154225 5.424679 4.481517 4.241440 3.870184 3.767231 4.064545 4.405537 9.641551 9.185664 9.766392 6.283509 4.852953 4.615497 4.966570 4.310818 0.000000 6.563388 5.672793 6.047219 7.396313 4.362877 3.384175 2.669746 3.985432 4.939298 4.155239 4.770620 2.154878 3.399756 3.875787 3.393964 4.591436 5.645450 2.141974 1.085733 4.541140 4.026043 4.565597 4.771207 4.502331 3.990646 3.725834 7.695875 7.577777 8.108499 4.147841 2.910041 2.301334 4.304701 4.960162 2.473707 0.000000 2.393527 2.495948 3.795307 4.771638 2.069885 3.488705 4.328298 5.001610 4.484060 6.055424 5.759110 4.149598 3.799688 4.330426 5.077117 5.993224 6.863166 5.346375 4.927899 1.088259 2.164775 2.695437 4.061650 4.820987 4.542275 3.382299 5.702827 4.932399 4.790226 4.200383 3.792269 5.271871 3.611740 4.557305 6.178270 5.530913 0.000000 4.635601 4.721767 5.994368 7.054957 3.863709 4.789915 5.089482 6.013814 5.698525 6.680043 7.097867 4.147412 3.544788 3.201875 3.522969 3.971659 4.631609 4.124667 4.397908 2.650251 2.156427 1.085898 2.151859 3.401626 3.872647 3.400736 7.954817 7.048737 7.208754 5.792195 4.754068 5.903505 3.856850 3.297447 4.779370 5.200434 2.500783 0.000000 7.026028 6.936735 8.110285 9.307061 5.799842 6.323210 6.497653 7.684017 7.681637 8.160697 8.784650 5.341454 5.052202 4.281986 3.724439 3.488783 3.703031 4.095314 4.903075 4.616938 3.416843 2.150546 1.085794 2.158251 3.403051 3.878856 10.123855 9.382865 9.491906 7.366527 5.907288 7.016492 5.735838 4.499840 4.180346 5.516115 4.757046 2.473218 0.000000 8.148701 7.727924 8.667557 10.022930 6.345638 6.423275 6.740136 8.175724 8.535940 8.695813 9.065458 5.839064 6.141244 5.683281 4.789352 4.795079 5.092818 4.379393 4.977365 5.373957 3.903919 3.403600 2.158426 1.085966 2.159522 3.406897 10.664666 10.321201 10.245848 7.345315 5.639586 6.916214 6.993998 6.272453 4.012264 5.099930 5.885982 4.299262 2.489796 0.000000 7.426891 6.721062 7.368506 8.775498 5.288621 5.038124 5.684404 7.191122 7.748123 7.918762 7.766761 5.326566 6.077628 6.182394 5.539691 6.132627 6.792070 4.693068 4.577859 4.683170 3.413863 3.872684 3.402349 2.158475 1.086142 2.149261 9.237810 9.285989 9.011149 5.725198 4.044466 5.667590 6.842436 7.004538 4.512650 4.289040 5.476084 4.958471 4.303658 2.489581 0.000000 5.237011 4.413050 4.958613 6.350759 3.057495 2.899032 4.002707 5.373503 5.793655 6.382857 5.795850 4.128066 4.897544 5.488309 5.401597 6.413752 7.333241 4.712352 4.027778 2.778803 2.163198 3.403467 3.876586 3.399904 2.145305 1.084243 6.804336 6.931190 6.578029 3.484476 2.026954 4.212892 5.369200 6.299064 5.064118 3.869195 3.703343 4.302485 4.962322 4.294848 2.462043 0.000000 0.3262289 0.1602193 0.1323513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1798 1798 1807 1807 1807 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1276.52451023243 -1276.19870761987 0.325802612564 -1277.04021575175 -0.841508131876 -1277.07191532024 -0.031699568490 -1277.08369858851 -0.011783268274 -1277.08454018106 -0.000841592552 -1277.08461250925 -0.000072328186 -1277.08462331447 -0.000010805220 -1277.08462429783 -0.000000983364 -1277.08462441756 -0.000000119727 -1277.08462442703 -0.000000009465 -1277.08462442966 -0.000000002631 -1277.08462443154 -0.000000001885 -1277.08462442871 0.000000002835 -1277.08462442201 0.000000006693 -1277.08462442364 -0.000000001622 -1277.08462442156 0.000000002076 -1277.08462442150 0.000000000061 -1277.08462442328 -0.000000001786 -1277.08462442289 0.000000000399 -1277.08462442394 -0.000000001058 -1277.08462442382 0.000000000122 -1277.08462442458 -0.000000000762 -1277.08462442447 0.000000000117 -1277.08462442437 0.000000000092 -1277.08462442436 0.000000000018 -1277.08462442413 0.000000000231 -1277.08462442426 -0.000000000135 -1277.08462442483 -0.000000000573 -1277.08462442471 0.000000000121 -1277.08462442477 -0.000000000056 -1277.08462442563 -0.000000000861 -1277.08462442489 0.000000000738 -1277.08462442543 -0.000000000537 -1277.08462442519 0.000000000241 -1277.08462442377 0.000000001421 -1277.08462442343 0.000000000337 -1277.08462442 37 1.269100779282e+03 -7.793958221704e+03 2.843471725506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 10098274 IEndB= 10098274 NGot= 4026531840 MDV= 4019800937 LenX= 4019800937 LenY= 4016450207 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. PT663158.800S 2025-03-14T20:34:03.000 -14.32885 -10.43411 -10.30572 -10.22979 -10.22586 -10.22172 -10.22101 -10.21250 -10.20226 -10.20198 -10.20132 -10.19802 -10.19706 -10.19455 -10.19447 -10.19322 -10.18436 -10.18301 -10.18252 -10.18192 -10.18098 -1.31819 -1.23361 -1.23128 -1.10635 -1.01575 -0.92094 -0.88736 -0.86708 -0.84652 -0.81235 -0.77380 -0.76841 -0.75944 -0.75139 -0.72392 -0.70932 -0.67471 -0.63929 -0.63438 -0.62825 -0.61096 -0.60062 -0.59920 -0.58696 -0.56369 -0.55384 -0.54479 -0.51811 -0.51128 -0.49423 -0.48958 -0.48396 -0.48041 -0.47674 -0.46732 -0.46294 -0.45907 -0.45482 -0.44912 -0.44016 -0.43448 -0.43228 -0.43126 -0.42728 -0.42320 -0.42128 -0.40884 -0.40761 -0.40046 -0.38995 -0.38434 -0.38278 -0.37251 -0.36737 -0.36254 -0.35582 -0.35243 -0.34731 -0.34523 -0.34414 -0.31068 -0.30169 -0.28175 -0.27659 -0.26931 -0.25777 -0.24136 -0.06829 -0.06210 -0.03148 -0.02018 -0.01056 -0.00487 -0.00127 0.00263 0.00597 0.01279 0.01500 0.01713 0.01818 0.02160 0.02518 0.02987 0.03273 0.03485 0.03924 0.04371 0.04809 0.04997 0.05207 0.05380 0.05485 0.05776 0.05821 0.05956 0.06406 0.06626 0.06918 0.07217 0.07601 0.07665 0.07969 0.08219 0.08360 0.08612 0.08712 0.08773 0.08898 0.09135 0.09299 0.09412 0.09547 0.10003 0.10194 0.10365 0.10614 0.10754 0.11092 0.11204 0.11590 0.11703 0.11795 0.12071 0.12548 0.12614 0.12730 0.12923 0.13170 0.13260 0.13625 0.13679 0.14154 0.14345 0.14532 0.14646 0.14904 0.15151 0.15211 0.15514 0.15654 0.15897 0.16063 0.16355 0.16914 0.17184 0.17328 0.17611 0.17676 0.17784 0.18285 0.18455 0.18544 0.18746 0.18935 0.19183 0.19283 0.19577 0.19735 0.20026 0.20085 0.20141 0.20351 0.20481 0.20650 0.20809 0.20853 0.20973 0.21081 0.21406 0.21620 0.21836 0.22168 0.22223 0.22307 0.22408 0.22715 0.22835 0.23129 0.23256 0.23403 0.23551 0.23652 0.24142 0.24408 0.24520 0.24759 0.24871 0.25175 0.25351 0.25553 0.25808 0.26177 0.26256 0.26416 0.26546 0.26688 0.26907 0.27150 0.27360 0.27525 0.27763 0.27995 0.28304 0.28562 0.28722 0.28846 0.29061 0.29614 0.29679 0.29805 0.30055 0.30231 0.30548 0.30641 0.30923 0.30937 0.31280 0.31839 0.31965 0.32101 0.32398 0.32648 0.32933 0.33178 0.33339 0.33535 0.33700 0.34184 0.34298 0.34660 0.35001 0.35338 0.35406 0.35552 0.35946 0.36199 0.36521 0.36703 0.37001 0.37286 0.37613 0.37664 0.37971 0.38267 0.38302 0.38594 0.38914 0.39097 0.39303 0.39353 0.39740 0.39942 0.40150 0.40492 0.40769 0.40883 0.41116 0.41217 0.41461 0.41774 0.41906 0.42078 0.42482 0.42509 0.42682 0.43026 0.43316 0.43383 0.43593 0.43802 0.44097 0.44401 0.44586 0.44734 0.45042 0.45336 0.45446 0.45596 0.45921 0.46016 0.46140 0.46318 0.46682 0.46725 0.46878 0.47073 0.47403 0.47594 0.47931 0.48238 0.48439 0.48524 0.48690 0.48972 0.49393 0.49714 0.49837 0.50031 0.50318 0.50553 0.50629 0.50794 0.51299 0.51357 0.51667 0.51863 0.52141 0.52376 0.52742 0.52837 0.52947 0.53336 0.53693 0.54155 0.54305 0.54569 0.54678 0.54885 0.55290 0.55488 0.56091 0.56261 0.56406 0.56706 0.56986 0.57201 0.57544 0.57993 0.58206 0.58356 0.58510 0.58705 0.59195 0.59522 0.59882 0.59953 0.60212 0.60860 0.61123 0.61277 0.61356 0.61623 0.61961 0.62282 0.62701 0.62854 0.62935 0.63696 0.63760 0.64253 0.64649 0.64820 0.65216 0.65285 0.65331 0.65643 0.66174 0.66401 0.66522 0.67311 0.67444 0.67569 0.68063 0.68441 0.68734 0.68962 0.69198 0.69305 0.70027 0.70194 0.70390 0.70622 0.70774 0.70988 0.71378 0.71739 0.71854 0.72038 0.72462 0.72552 0.72796 0.73181 0.73691 0.74123 0.74261 0.74543 0.74682 0.75113 0.75220 0.75553 0.75887 0.76057 0.76315 0.76646 0.76812 0.77246 0.77595 0.77921 0.78063 0.78366 0.79063 0.79182 0.79422 0.80104 0.80219 0.80488 0.80651 0.80908 0.80958 0.81396 0.81680 0.82158 0.82357 0.82505 0.82977 0.83333 0.83470 0.83520 0.83857 0.84045 0.84094 0.84428 0.84591 0.85066 0.85104 0.85421 0.85629 0.85837 0.86018 0.86586 0.86907 0.87266 0.87341 0.87608 0.87921 0.88037 0.88409 0.88550 0.89068 0.89216 0.89405 0.89787 0.89838 0.90338 0.90466 0.90681 0.90806 0.91776 0.91806 0.91862 0.92268 0.92367 0.92877 0.93117 0.93432 0.93551 0.93875 0.94336 0.94799 0.94864 0.95279 0.95509 0.95916 0.96033 0.96226 0.96749 0.97022 0.97090 0.97553 0.97736 0.98008 0.98423 0.98509 0.99156 0.99424 0.99574 0.99948 1.00210 1.00731 1.00937 1.01068 1.01259 1.01544 1.01729 1.01847 1.02294 1.02559 1.02624 1.02704 1.03014 1.03549 1.04046 1.04153 1.04770 1.04970 1.05020 1.05551 1.05838 1.06219 1.06532 1.06555 1.06777 1.07064 1.07290 1.07355 1.07822 1.08290 1.08425 1.08518 1.09051 1.09346 1.09810 1.09991 1.10344 1.10722 1.11110 1.11311 1.11927 1.12278 1.12516 1.12636 1.12940 1.13236 1.13649 1.13855 1.13959 1.14087 1.14924 1.15040 1.15465 1.15947 1.16315 1.16583 1.16796 1.16927 1.17702 1.17802 1.18274 1.18471 1.18548 1.19175 1.19535 1.19762 1.19849 1.20344 1.20695 1.21390 1.21536 1.21821 1.21969 1.22283 1.22659 1.22731 1.23008 1.23469 1.23790 1.24223 1.24371 1.24614 1.24923 1.25757 1.25953 1.26208 1.26812 1.27249 1.27522 1.27720 1.28090 1.28329 1.28880 1.28980 1.29111 1.29565 1.29615 1.30095 1.30273 1.30728 1.31105 1.31359 1.31910 1.32047 1.32552 1.32863 1.33142 1.33538 1.33764 1.34176 1.34562 1.34855 1.35207 1.35559 1.35976 1.36203 1.36347 1.36881 1.37055 1.37539 1.37851 1.37963 1.38102 1.38450 1.38632 1.38949 1.39060 1.39322 1.39943 1.40121 1.40456 1.40813 1.41254 1.41316 1.41565 1.42193 1.42486 1.42852 1.43415 1.43761 1.44043 1.44220 1.44549 1.44890 1.45069 1.45690 1.45985 1.46166 1.46617 1.46685 1.47369 1.47453 1.47954 1.48023 1.48623 1.48880 1.49345 1.49676 1.49835 1.50055 1.50413 1.50824 1.51160 1.51508 1.51869 1.52070 1.52580 1.52879 1.53598 1.53801 1.53911 1.54648 1.54761 1.55139 1.55415 1.55809 1.56117 1.56310 1.56624 1.56913 1.57282 1.57890 1.58453 1.58662 1.58792 1.59321 1.59324 1.59619 1.59786 1.60410 1.60511 1.60750 1.60884 1.61503 1.61862 1.62314 1.62643 1.63071 1.63510 1.63802 1.64126 1.64301 1.64697 1.65105 1.65613 1.65803 1.66278 1.66557 1.66673 1.67035 1.67630 1.67798 1.68411 1.68595 1.68806 1.68987 1.69672 1.69701 1.70270 1.70350 1.71128 1.71716 1.71910 1.72420 1.72558 1.73277 1.73396 1.73505 1.73873 1.74452 1.74823 1.75147 1.75349 1.75741 1.76586 1.77009 1.77157 1.77796 1.78098 1.78548 1.79186 1.79663 1.80556 1.80793 1.80864 1.81118 1.81705 1.82035 1.82133 1.82453 1.83326 1.83559 1.83622 1.84128 1.84379 1.84677 1.85154 1.85793 1.86105 1.86203 1.86398 1.86906 1.87252 1.88017 1.88359 1.88849 1.89047 1.89504 1.89651 1.90117 1.90646 1.91047 1.91079 1.91875 1.92519 1.92779 1.92974 1.93481 1.93797 1.93907 1.94278 1.95022 1.95579 1.95762 1.96269 1.96406 1.96866 1.97538 1.97691 1.98026 1.98727 1.98921 1.99233 1.99986 2.00116 2.00381 2.00780 2.01771 2.01923 2.02486 2.02651 2.03128 2.03628 2.04542 2.04566 2.05164 2.05301 2.05722 2.05819 2.06360 2.07133 2.07622 2.08243 2.08789 2.09183 2.09485 2.09912 2.10539 2.11529 2.12005 2.12606 2.13228 2.13576 2.13951 2.14676 2.14890 2.15748 2.16230 2.16562 2.17102 2.17608 2.17970 2.18271 2.18779 2.19369 2.20404 2.21235 2.21326 2.21745 2.21892 2.22369 2.22828 2.23354 2.24070 2.24625 2.25050 2.25503 2.25703 2.27128 2.27202 2.27652 2.28542 2.28874 2.29409 2.29728 2.30576 2.31174 2.31473 2.31881 2.32158 2.32572 2.33072 2.33339 2.33824 2.34801 2.35049 2.35112 2.36069 2.36699 2.37499 2.37807 2.38494 2.38924 2.39257 2.39821 2.40282 2.40720 2.41169 2.41458 2.42185 2.42695 2.42903 2.43598 2.44456 2.45014 2.45751 2.46395 2.46868 2.47659 2.48785 2.49170 2.50021 2.50249 2.50917 2.51686 2.52332 2.53205 2.53511 2.53875 2.54314 2.54954 2.55983 2.56175 2.57384 2.58234 2.59503 2.60937 2.62190 2.62374 2.62906 2.63439 2.64113 2.65181 2.66377 2.66699 2.67296 2.67977 2.68760 2.70418 2.70782 2.71033 2.72284 2.73874 2.74954 2.75690 2.76327 2.76693 2.77688 2.78905 2.79376 2.80010 2.81556 2.82876 2.83913 2.84355 2.85229 2.85677 2.86059 2.86521 2.87353 2.88218 2.88955 2.89793 2.90475 2.90831 2.91849 2.93256 2.93736 2.94644 2.95544 2.95889 2.96163 2.97405 2.97742 2.97913 2.98615 2.99310 2.99603 3.00155 3.01041 3.02148 3.02434 3.03350 3.03557 3.04038 3.04655 3.05486 3.06050 3.06967 3.07464 3.08189 3.08860 3.09746 3.09900 3.10194 3.11122 3.11638 3.12321 3.13645 3.13826 3.14102 3.15144 3.15181 3.15638 3.16004 3.16867 3.17194 3.17697 3.18498 3.18543 3.18870 3.19409 3.19957 3.20783 3.21719 3.22074 3.22453 3.22743 3.22861 3.23851 3.24209 3.24519 3.25188 3.25584 3.25904 3.26363 3.27104 3.27250 3.27510 3.27762 3.28598 3.28692 3.29542 3.29617 3.30070 3.30579 3.31498 3.31707 3.32331 3.32678 3.32969 3.33059 3.34117 3.34230 3.34581 3.35085 3.35866 3.36597 3.37072 3.37243 3.37633 3.37925 3.38134 3.39105 3.39556 3.39908 3.40816 3.41042 3.41192 3.41385 3.41818 3.42564 3.42902 3.43243 3.43835 3.44326 3.44945 3.45200 3.45638 3.45751 3.46348 3.46791 3.47142 3.47587 3.48122 3.48225 3.48936 3.49318 3.50097 3.50728 3.50770 3.51234 3.51582 3.52426 3.52748 3.53457 3.53779 3.54011 3.54589 3.54731 3.55519 3.55630 3.56295 3.57005 3.57120 3.57984 3.58524 3.58685 3.59139 3.59690 3.59995 3.60459 3.60708 3.61116 3.61697 3.61976 3.62582 3.62897 3.63432 3.63509 3.64108 3.64394 3.65395 3.65600 3.66495 3.67132 3.67646 3.67866 3.68089 3.68563 3.68850 3.69293 3.69771 3.70304 3.70801 3.71153 3.71369 3.71882 3.72010 3.72739 3.73228 3.73561 3.73849 3.74403 3.74972 3.75189 3.75478 3.75551 3.76534 3.76717 3.77410 3.77733 3.78198 3.78436 3.78857 3.79676 3.80005 3.80566 3.81176 3.82149 3.82322 3.82520 3.83246 3.83499 3.83661 3.84464 3.84844 3.85096 3.85293 3.86260 3.87088 3.87344 3.87592 3.87843 3.88146 3.89191 3.89371 3.89836 3.90110 3.90509 3.90902 3.91425 3.91779 3.92717 3.93312 3.94124 3.94531 3.94879 3.95588 3.95965 3.96285 3.96632 3.97360 3.97689 3.98191 3.98554 3.98735 3.99843 4.00515 4.00775 4.00915 4.01371 4.01846 4.02377 4.03390 4.03609 4.04047 4.04145 4.04616 4.05637 4.06170 4.06396 4.07020 4.07168 4.07677 4.08237 4.09183 4.09495 4.09759 4.10310 4.10514 4.11154 4.11831 4.12346 4.12835 4.13189 4.13456 4.13669 4.14152 4.14674 4.15234 4.15843 4.16151 4.17034 4.17235 4.17562 4.18668 4.19295 4.19679 4.20202 4.20760 4.20965 4.21265 4.22192 4.22473 4.23366 4.23664 4.24295 4.24587 4.24977 4.25955 4.26330 4.26897 4.27226 4.28083 4.28560 4.29115 4.29389 4.30620 4.30755 4.31385 4.32072 4.32387 4.33891 4.34225 4.34573 4.34954 4.35676 4.35848 4.37216 4.37931 4.38235 4.38661 4.39623 4.40454 4.40533 4.41104 4.41682 4.42255 4.42612 4.43604 4.44575 4.45053 4.45388 4.45667 4.46142 4.47889 4.47963 4.48866 4.49335 4.49868 4.50191 4.50499 4.51856 4.52392 4.52777 4.53081 4.53540 4.55621 4.56298 4.56838 4.57373 4.58108 4.58636 4.59640 4.60413 4.61309 4.61944 4.62110 4.63282 4.63546 4.63933 4.64315 4.65367 4.66209 4.66506 4.67793 4.68488 4.68822 4.69813 4.70416 4.70904 4.71367 4.71732 4.73214 4.73548 4.74107 4.74424 4.75530 4.76461 4.77232 4.77916 4.78038 4.78592 4.79285 4.80474 4.81026 4.81853 4.82530 4.83026 4.83611 4.84131 4.84576 4.85150 4.85407 4.85904 4.86658 4.87068 4.88242 4.88728 4.89905 4.90811 4.91011 4.91533 4.91810 4.92636 4.93589 4.93966 4.94859 4.95781 4.96422 4.97047 4.97554 4.98918 4.99918 5.01108 5.01390 5.01944 5.02999 5.03259 5.03615 5.04106 5.04724 5.06375 5.06672 5.07292 5.07735 5.08456 5.09610 5.10064 5.10806 5.11488 5.11737 5.13321 5.14906 5.15230 5.15821 5.16674 5.18459 5.19568 5.20998 5.21655 5.22698 5.24279 5.25248 5.25558 5.26843 5.27204 5.27604 5.28637 5.30899 5.31270 5.32677 5.33414 5.35183 5.35465 5.36370 5.36909 5.38535 5.39880 5.40619 5.41793 5.43319 5.44802 5.45212 5.45914 5.46602 5.48378 5.48919 5.49412 5.49920 5.50230 5.51110 5.53987 5.54859 5.54916 5.56700 5.58418 5.59237 5.60854 5.61522 5.63027 5.66140 5.68121 5.69377 5.70548 5.70827 5.71713 5.73536 5.75237 5.77622 5.78658 5.79677 5.83258 5.84681 5.86427 5.87310 5.90193 5.91593 5.92121 5.95164 5.97450 5.99533 6.01948 6.02467 6.04636 6.06320 6.06807 6.07925 6.10657 6.12002 6.16377 6.17503 6.18614 6.23186 6.23629 6.23949 6.27680 6.29177 6.32275 6.35712 6.37310 6.38893 6.39685 6.44140 6.46617 6.48907 6.50744 6.54324 6.55578 6.57089 6.57703 6.58334 6.59318 6.60082 6.60959 6.63658 6.71439 6.74474 6.76778 6.77983 6.80748 6.81992 6.82556 6.87204 6.88515 6.90979 6.92837 6.93396 6.94837 6.97503 7.10317 7.15408 7.18779 7.24091 7.27635 7.33625 7.40928 7.44150 7.47088 7.59825 7.88746 8.04784 8.47248 8.47458 8.49015 8.51598 8.55652 8.60158 8.69492 8.72136 8.78916 8.79586 8.82788 8.84509 8.87208 8.90166 8.92483 8.92975 8.96572 8.97945 8.99620 9.01760 9.03942 9.06510 9.07136 9.08807 9.10552 9.13387 9.16306 9.18310 9.20347 9.22355 9.24461 9.36340 9.47326 9.50497 9.64518 9.69911 15.00780 15.25518 15.34631 15.53702 15.76386 15.90272 15.92365 16.06949 16.59935 16.81624 17.09703 17.54810 17.66311 18.03053 18.26308 18.55551 18.65256 18.81964 19.27950 19.67767 19.79163 20.19809 20.36494 20.54257 20.97772 21.21354 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O C O C C C C C F F F C C C C C N C C C C C C C C C H H H H H H H H H H H H H H H H -1.104644 0.989677 -0.286247 -0.711857 0.502696 -0.396351 0.535545 0.988891 -0.526941 -0.472799 -0.496651 0.860159 -0.519830 -0.879527 1.379700 0.473184 -0.936256 -0.682508 -0.650867 -0.489862 1.555092 -0.968558 -0.374595 -0.209855 -0.429414 -0.477583 0.229033 0.262515 0.285565 0.147107 0.020361 0.019909 0.300290 0.260412 0.189498 0.213462 -0.042949 0.176767 0.304618 0.349881 0.347457 0.265475 0.00000 -5.1035 -3.0644 -3.2282 6.7718 -159.4528 -159.4686 -194.2205 -1.3645 -30.9406 -14.6053 11.5945 11.5787 -23.1732 -1.3645 -30.9406 -14.6053 -712.9860 -5.2177 -2025.4678 -261.1364 -7.3676 -535.1403 -474.3089 -168.8659 -511.6755 -20.6104 -4145.1446 -3076.1237 -21067.8414 512.2041 -2038.2574 628.4426 -847.1446 -4312.4188 -2325.1321 -1315.1356 -3757.6428 -3285.0403 -289.4978 -773.0940 -290.6357 GINC-G1NODEN9 G23BLIMBURG 2025-03-14T00:00:00.000 0 product2.5 0 1 Version=ES64L-G09RevD.01 HF=-1277.0846244 RMSD=5.888e-09 Dipole=-2.0078653,-1.2056401,-1.2700563 Quadrupole=8.6202388,8.6084526,-17.2286914,-1.014482,-23.0035518,-10.8586703 PG=C01 [X(C20H16F3N1O2)] 0 2.920908 1.163238 -0.166489 0 2.092046 0.296571 0.067805 0 1.875825 -0.747661 -0.754481 0 2.726227 -0.841708 -1.914668 0 1.186718 0.262152 1.257208 0 0.554018 -1.052624 1.649148 0 1.406 -1.940482 2.615257 0 2.559983 -2.659223 1.933509 0 3.501169 -1.842152 1.390232 0 3.220528 -3.4729 2.802914 0 2.118381 -3.456625 0.925898 0 1.805004 -1.195015 3.87488 0 2.956655 -0.400585 3.967498 0 3.224394 0.327363 5.122798 0 2.325427 0.280798 6.199377 0 2.571414 1.064075 7.371007 0 2.762323 1.711073 8.320082 0 1.165712 -0.506691 6.117464 0 0.921209 -1.239184 4.962303 0 1.056551 1.430166 1.924412 0 0.232104 1.752866 3.099669 0 0.790046 2.58351 4.088749 0 0.07011 2.914857 5.236009 0 -1.236993 2.44912 5.401403 0 -1.820768 1.661358 4.404099 0 -1.094481 1.314432 3.26531 0 2.435437 -1.767265 -2.411046 0 3.775994 -0.881018 -1.615537 0 2.563579 0.012362 -2.576551 0 0.310678 -1.640922 0.763397 0 -0.378043 -0.878288 2.180356 0 0.74629 -2.761179 2.913707 0 3.649474 -0.333435 3.138411 0 4.114808 0.943083 5.186015 0 0.467639 -0.53392 6.946632 0 0.021957 -1.84399 4.896191 0 1.675681 2.249775 1.564932 0 1.803782 2.951485 3.961828 0 0.528761 3.537039 5.998555 0 -1.801208 2.709834 6.291915 0 -2.846765 1.320976 4.50981 0 -1.572965 0.729932 2.487495