Gaussian 09 22-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 41 41 (5D, 7F) 6-311+G(d,p) UB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=methylbutanoate) nosymm scf=maxcyc=512 332.22499999999985 0 2 AuxInfo=1/0/N:32,15,17,13,14,3,4,23,24,5,7,25,27,19,12,2,22,9,29,1,39,36,40,41,37,38/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)(18,19)(21,22)(23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:41nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s27;s25;s19;s32;s32;s32;s29;s36;s36;s9;s39;s39;/rC:-.0032,-.0021,.4762;-.0065,-1.2649,-.2498;.6479,-1.3995,-1.5019;-.6571,-2.41,.2788;.6551,-2.6026,-2.1879;1.1804,-.5521,-1.919;-.6648,-3.6153,-.4032;-1.1834,-2.3334,1.2234;-.0055,-3.7036,-1.6334;1.171,-2.7052,-3.1342;-1.1795,-4.481,-.0058;-.0026,-.0025,1.9391;-.71,.9773,2.6748;.7021,-.9831,2.6742;-.7122,.9691,4.0634;-1.2842,1.7299,2.1437;.7023,-.9762,4.064;1.2713,-1.7398,2.1437;-.0026,-.0026,4.7879;-1.2817,1.7244,4.5995;1.2651,-1.7364,4.5999;-.0001,1.2616,-.2481;.6497,2.4063,.2825;-.6542,1.3979,-1.5003;.6569,3.6127,-.3976;1.1758,2.3285,1.2271;-.6618,2.6021,-2.1843;-1.1862,.5509,-1.9188;-.002,3.7025,-1.6279;-1.1775,2.7059,-3.1307;1.171,4.4781,.0013;.0196,.0201,6.2956;.7611,.7421,6.6629;-.9514,.3191,6.705;.2816,-.9588,6.7092;-.0019,4.9712,-2.3456;-.575,5.0227,-3.4394;.5714,5.9351,-1.8262;-.0061,-4.971,-2.3532;-.5797,-5.9356,-1.8353;.5668,-5.021,-3.4471; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8349.inp" -scrdir="/scratch/" nprocshared=8 mem=22GB #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=methyl 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2201,72=132,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=132/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single point 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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 14 16 16 14 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 15.9949146 14.0030740 15.9949146 15.9949146 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 2 0 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 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 /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 41 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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= 662 RedAO= T EigKep= 1.47D-06 NBF= 662 NBsUse= 654 1.00D-06 EigRej= 9.31D-07 NBFU= 654 Grimme-D3 -0.0418242337 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 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 0 332.22499999999985 AuxInfo=1/0/N:32,15,17,13,14,3,4,23,24,5,7,25,27,19,12,2,22,9,29,1,39,36,40,41,37,38/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)(18,19)(21,22)(23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:41nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s27;s25;s19;s32;s32;s32;s29;s36;s36;s9;s39;s39;/rC:-.0032,-.0021,.4762;-.0065,-1.2649,-.2498;.6479,-1.3995,-1.5019;-.6571,-2.41,.2788;.6551,-2.6026,-2.1879;1.1804,-.5521,-1.919;-.6648,-3.6153,-.4032;-1.1834,-2.3334,1.2234;-.0055,-3.7036,-1.6334;1.171,-2.7052,-3.1342;-1.1795,-4.481,-.0058;-.0026,-.0025,1.9391;-.71,.9773,2.6748;.7021,-.9831,2.6742;-.7122,.9691,4.0634;-1.2843,1.7299,2.1437;.7023,-.9762,4.064;1.2713,-1.7398,2.1437;-.0026,-.0026,4.7879;-1.2817,1.7244,4.5995;1.2651,-1.7364,4.5999;-.0001,1.2616,-.2481;.6497,2.4063,.2825;-.6542,1.3979,-1.5003;.6569,3.6127,-.3976;1.1757,2.3285,1.2271;-.6618,2.6021,-2.1843;-1.1861,.5509,-1.9188;-.002,3.7025,-1.6279;-1.1775,2.7059,-3.1307;1.171,4.4781,.0013;.0196,.0201,6.2956;.7611,.7421,6.6629;-.9514,.3191,6.705;.2816,-.9588,6.7092;-.0019,4.9712,-2.3456;-.575,5.0227,-3.4394;.5714,5.9351,-1.8262;-.0061,-4.971,-2.3532;-.5797,-5.9356,-1.8353;.5668,-5.0209,-3.4471; 0.000000 1.456565 0.000000 2.507907 1.419235 0.000000 2.502863 1.419154 2.427993 0.000000 3.780638 2.446121 1.384930 2.800652 0.000000 2.727683 2.168635 1.084251 3.414451 2.133737 0.000000 3.777040 2.445687 2.800008 1.384915 2.439829 3.884002 0.000000 2.717733 2.167296 3.413689 1.084018 3.884521 4.316852 2.134958 0.000000 4.260384 2.803838 2.398489 2.398849 1.398535 3.379272 1.398517 3.380248 0.000000 4.660512 3.432343 2.154712 3.883036 1.082690 2.472378 3.414222 4.966925 2.152517 0.000000 4.655795 3.432050 3.882423 2.154780 3.414001 4.966433 1.082710 2.474528 2.152122 4.297099 0.000000 1.462975 2.526880 3.770404 2.996841 4.921975 4.072694 4.356318 2.709185 5.144027 5.866957 5.022471 0.000000 2.508571 3.751762 4.993857 4.149382 6.190758 5.197690 5.528860 3.645751 6.400591 7.130508 6.099149 1.414785 0.000000 2.508220 3.021825 4.197230 3.101810 5.124994 4.638124 4.274041 2.735523 5.143668 6.076502 4.791497 1.413679 2.415995 0.000000 3.783382 4.908362 6.199426 5.073839 7.328368 6.456373 6.400699 4.381064 7.401761 8.297725 6.817638 2.441268 1.388591 2.782203 0.000000 2.724256 4.041046 5.178527 4.583630 6.426071 5.271396 5.953268 4.167427 6.739726 7.318112 6.573185 2.164604 1.085453 3.403970 2.142732 0.000000 3.784100 4.381205 5.582322 4.269821 6.460220 6.017070 5.365627 3.669716 6.356122 7.417841 5.691095 2.441354 2.782205 1.389831 2.405140 3.867409 0.000000 2.724767 2.754441 3.714122 2.765024 4.459450 4.233649 3.708437 2.687875 4.444410 5.366393 4.259221 2.164002 3.404454 1.085431 3.867481 4.309223 2.143542 0.000000 4.311772 5.193475 6.475889 5.153241 7.473632 6.832599 6.359089 4.419580 7.411526 8.452352 6.664944 2.848797 2.434310 2.434270 1.404478 3.411162 1.403139 3.410712 0.000000 4.649387 5.837553 7.121033 6.012571 8.279027 7.330382 7.342980 5.279491 8.362992 9.243740 7.728272 3.419843 2.142227 3.869371 1.087296 2.455758 3.393504 4.954707 2.157307 0.000000 4.649930 5.035786 6.142243 4.777036 6.870017 6.626163 5.682046 4.213311 6.658694 7.795164 5.892482 3.419571 3.869296 2.143098 3.393697 4.954547 1.087150 2.456288 2.156071 4.296895 0.000000 1.456601 2.526508 3.012255 3.766976 4.373139 2.734059 4.924456 4.060775 5.154802 5.043483 5.867503 2.526296 3.021342 3.751264 4.379717 2.754850 4.908782 4.042967 5.192335 5.035447 5.838915 0.000000 2.502824 3.767116 4.203356 4.990392 5.584956 3.725610 6.201393 5.168176 6.436594 6.170310 7.131876 2.995346 3.100653 4.148597 4.267972 2.768001 5.073862 4.586939 5.150465 4.778227 6.015079 1.419155 0.000000 2.508021 3.012247 3.085640 4.203031 4.265126 2.709942 5.131871 4.649879 5.144275 4.778777 6.088617 3.770304 4.196595 4.993492 5.580461 3.712911 6.199837 5.179845 6.475145 6.140597 7.121812 1.419227 2.427968 0.000000 3.777039 4.924684 5.132441 6.201352 6.468014 4.464788 7.347837 6.431980 7.449386 6.904286 8.308660 4.354844 4.272400 5.528027 5.363161 3.710964 6.400471 5.956857 6.355694 5.682799 7.345627 2.445709 1.384912 2.800011 0.000000 2.717675 4.060967 4.650231 5.168363 6.020762 4.265681 6.432301 5.224852 6.779658 6.660305 7.310063 2.707232 2.734549 3.644893 3.668372 2.692607 4.381050 4.171358 4.416127 4.216236 5.282798 2.167315 1.084017 3.413679 2.134914 0.000000 3.780730 4.373244 4.265437 5.584652 5.368718 3.662404 6.467499 6.020310 6.363605 5.694624 7.428628 4.921519 5.123834 6.190246 6.457816 4.458717 7.328509 6.428071 7.472045 6.868365 8.280213 2.446119 2.800614 1.384936 2.439813 3.884482 0.000000 2.727851 2.733914 2.709565 3.725139 3.661581 2.610994 4.463891 4.265338 4.424462 4.199465 5.383309 4.073197 4.637907 5.197560 6.015516 4.231287 6.457010 5.271628 6.832852 6.623764 7.330394 2.168635 3.414435 1.084248 3.884003 4.316862 2.133732 0.000000 4.260439 5.155012 5.144829 6.436424 6.363983 4.425494 7.449144 6.779232 7.406087 6.686115 8.425432 5.143009 5.142094 6.399886 6.353460 4.445238 7.401636 6.742719 7.408799 6.658073 8.365003 2.803859 2.398829 2.398506 1.398506 3.380204 1.398536 3.379277 0.000000 4.660619 5.043559 4.779039 6.169917 5.694492 4.200288 6.903587 6.659785 6.685535 5.898746 7.836867 5.866718 6.075368 7.130061 7.415344 5.364967 8.297885 7.319749 8.451051 7.792869 9.244581 3.432335 3.882997 2.154711 3.414204 4.966885 1.082689 2.472362 2.152513 0.000000 4.655767 5.867775 6.089297 7.131901 7.429334 5.384288 8.308800 7.309753 8.425870 7.837803 9.262273 5.020713 4.789654 6.098212 5.688542 4.262657 6.817193 6.577310 6.660703 5.894123 7.731493 3.432070 2.154783 3.882427 1.082711 2.474472 3.413989 4.966434 2.152114 4.297085 0.000000 5.819531 6.670395 7.950586 6.524156 8.902388 8.315924 7.652337 5.719532 8.759863 9.883057 7.836173 4.356584 3.815585 3.819225 2.533546 4.675653 2.537424 4.680031 1.508006 2.734021 2.740799 6.660520 6.499906 7.945321 7.623120 5.688187 8.890474 8.319411 8.737405 9.874259 7.798533 0.000000 6.278048 7.238969 8.441806 7.259689 9.462311 8.689067 8.423162 6.544276 9.443517 10.394028 8.690133 4.842692 4.257277 4.346171 2.996604 5.057920 3.116087 5.181081 2.157150 3.065248 3.263882 6.972242 6.594854 8.310884 7.622475 5.677760 9.151951 8.801972 8.836497 10.174906 7.648681 1.098192 0.000000 6.308761 7.195198 8.536105 6.987843 9.497413 8.926179 8.129445 6.094025 9.306188 10.510053 8.253976 4.870001 4.090687 4.547157 2.730881 4.786059 3.374474 5.475882 2.163052 2.552873 3.683666 7.080911 6.940352 8.281205 7.992558 6.210463 9.182372 8.630124 9.043516 10.123620 8.169469 1.095370 1.764473 0.000000 6.312401 6.971631 8.231058 6.658522 9.055345 8.684351 7.651015 5.841991 8.787158 10.036585 7.722148 4.873222 4.583404 4.056836 3.421154 5.524870 2.678401 4.736371 2.164755 3.754217 2.453722 7.308456 7.263697 8.592108 8.458428 6.454365 9.626212 8.881190 9.555838 10.600970 8.680152 1.094472 1.767755 1.775783 0.000000 5.718052 6.578820 6.459115 7.861222 7.603890 5.664538 8.828378 8.215286 8.703938 7.805435 9.808442 6.564772 6.454218 7.819677 7.589229 5.683674 8.772147 8.173821 8.696294 7.772577 9.738468 4.261473 3.729625 3.729385 2.464602 4.597238 2.464559 4.596024 1.457614 2.670168 2.669610 9.959124 9.981020 10.220380 10.827429 0.000000 6.395883 7.073204 6.818664 8.311254 7.824615 6.039179 9.156508 8.730657 8.929355 7.928550 10.123019 7.382996 7.332604 8.664670 8.528926 6.520485 9.691217 8.961593 9.657645 8.717876 10.663139 4.965906 4.711458 4.111629 3.571874 5.665666 2.728005 4.762614 2.313613 2.413675 3.896611 10.961299 11.052862 11.188118 11.811222 1.235921 0.000000 6.393886 7.393160 7.342213 8.693742 8.545806 6.516433 9.734659 8.985980 9.657847 8.759322 10.717984 7.054230 6.817688 8.254220 7.810012 6.073498 9.081746 8.669105 8.906872 7.902707 10.031400 4.965718 4.111612 4.711095 2.727984 4.763957 3.571833 5.664554 2.313564 3.897167 2.412951 10.062588 9.953324 10.326632 10.975512 1.235955 2.179249 0.000000 5.717988 4.261443 3.729349 3.729641 2.464529 4.595998 2.464617 4.597294 1.457605 2.670133 2.669636 6.565873 7.820432 6.456029 8.772439 8.170554 7.592198 5.682822 8.699493 9.736273 7.773308 6.578552 7.861386 6.458413 8.828604 8.215770 7.603339 5.663306 8.703843 7.804606 9.808915 9.985668 10.701321 10.532314 9.914976 9.942240 10.068672 10.934145 0.000000 6.393875 4.965706 4.711072 4.111646 3.571810 5.664535 2.728016 4.764049 2.313560 3.897128 2.413007 7.055617 8.255111 6.819586 9.082227 8.665377 7.812937 6.071549 8.910753 10.028698 7.902458 7.392919 8.693870 7.341552 9.734792 8.986436 8.545225 6.515334 9.657661 8.758467 10.718336 10.096612 10.890791 10.592289 9.925658 10.934008 11.075078 11.926408 1.235954 0.000000 6.395773 4.965864 4.111574 4.711470 2.727958 4.762571 3.571887 5.665708 2.313605 2.413619 3.896636 7.383859 8.665325 7.334438 9.691446 8.958668 8.532080 6.520692 9.660477 10.661346 8.719571 7.072886 8.311458 6.817844 9.156822 8.731210 7.823993 6.037730 8.929296 7.927595 10.123643 10.983293 11.638876 11.570955 10.942246 10.068752 10.108332 11.075325 1.235928 2.179254 0.000000 0.1967026 0.1300120 0.0809212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 658 658 660 660 661 MxSgAt= 41 MxSgA2= 41. 1 open 1 1 1 -1181.00519061841 -1181.26270629937 -0.257515680960 -1181.67766268154 -0.414956382173 -1181.70348946145 -0.025826779903 -1181.72310462220 -0.019615160752 -1181.72672243014 -0.003617807937 -1181.72688995998 -0.000167529846 -1181.72694385012 -0.000053890140 -1181.72696496399 -0.000021113872 -1181.72697414289 -0.000009178895 -1181.72697730565 -0.000003162761 -1181.72697814498 -0.000000839329 -1181.72697832650 -0.000000181525 -1181.72697839610 -0.000000069593 -1181.72697840288 -0.000000006784 -1181.72697840385 -0.000000000968 -1181.72697840385 0.000000000000 -1181.72697840399 -0.000000000136 -1181.72697840399 -0.000000000001 -1181.72697840408 -0.000000000089 -1181.72697840 20 0.7742 1.176753461842e+03 -6.924656774708e+03 2.480098254756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1695976 IEndB= 1695976 NGot= 2952790016 MDV= 2951831241 LenX= 2951831241 LenY= 2951357209 Requested convergence on RMS density matrix=1.00D-08 within 512 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. 0.7742 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 C C C C C H C H C H H C C C C H C H C H H C C C C H C H C H H C H H H N O O N O O 13 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 1 13 1 1 1 14 17 17 14 17 17 0.03685 -0.02340 0.01211 0.01175 -0.00749 -0.00152 -0.00747 -0.00153 0.00958 0.00075 0.00080 -0.02206 0.01249 0.01269 -0.00625 -0.00135 -0.00636 -0.00138 0.00764 0.00072 0.00072 -0.02340 0.01176 0.01209 -0.00746 -0.00153 -0.00748 -0.00151 0.00957 0.00074 0.00080 -0.00336 0.00348 0.00122 0.00060 -0.00535 0.00227 0.00225 -0.00535 0.00225 0.00227 41.43087 -26.30066 13.61357 13.20453 -8.41689 -6.77294 -8.39617 -6.81749 10.76502 3.33514 3.56474 -24.79521 14.03750 14.26930 -7.03019 -6.04454 -7.14438 -6.18844 8.58724 3.19888 3.22008 -26.30215 13.22177 13.59599 -8.39197 -6.82223 -8.40787 -6.76681 10.75676 3.32902 3.56621 -3.77392 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0.001598 -0.003140 -0.022743 -0.014002 -0.003150 -0.014051 -0.022893 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 0.002355 0.021629 -0.032167 -0.052447 0.014090 0.003140 0.017602 0.000070 -0.045674 0.001030 -0.000329 -0.039797 0.075548 0.078244 -0.030566 -0.004140 -0.030065 -0.004177 0.085692 -0.000941 -0.000968 0.021500 -0.052314 -0.031996 0.017553 0.000054 0.013971 0.003133 -0.045433 0.001023 -0.000336 0.002213 0.000603 -0.000326 -0.000264 -0.006233 -0.051479 -0.038511 -0.006254 -0.038649 -0.051756 0.000136 -0.043094 0.080640 0.069804 -0.029091 -0.002389 -0.026091 -0.004272 0.078993 -0.000192 -0.000960 0.000153 0.013337 -0.013617 0.002042 0.001045 -0.001886 -0.001156 -0.001916 0.000633 -0.000594 0.043061 -0.069809 -0.080633 0.026158 0.004279 0.029044 0.002391 -0.078991 0.000195 0.000963 0.000048 0.000748 -0.001001 0.000437 -0.012128 -0.078649 -0.085051 0.012135 0.085018 0.078662 -0.000024 0.015907 -0.023752 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-0.5591 -0.2316 0.7961 0.0698 0.9436 0.3236 -0.049 0.0203 0.0287 -6.573 2.726 3.847 -2.345 0.973 1.373 -2.193 0.909 1.283 5 C 13 0.8806 -0.462 0.1057 0.1946 0.5559 0.8082 0.4321 0.6911 -0.5794 -0.0037 -0.0027 0.0064 -1.982 -1.457 3.439 -0.707 -0.52 1.227 -0.661 -0.486 1.147 6 H 1 0.8239 -0.3241 0.4648 -0.5637 -0.5528 0.6137 -0.058 0.7677 0.6382 -0.0477 0.0196 0.028 -6.397 2.635 3.762 -2.283 0.94 1.342 -2.134 0.879 1.255 7 C 13 0.8304 0.2853 0.4786 -0.3019 0.9523 -0.0439 -0.4684 -0.108 0.8769 -0.004 -0.0024 0.0064 -2.143 -1.292 3.435 -0.765 -0.461 1.226 -0.715 -0.431 1.146 8 H 1 -0.5168 -0.4265 0.7423 0.0012 0.8667 0.4989 0.8561 -0.2588 0.4474 -0.0716 -0.0631 0.1347 -9.602 -8.47 18.072 -3.426 -3.022 6.449 -3.203 -2.825 6.028 9 C 13 0.9065 -0.2403 0.3471 -0.3922 -0.1754 0.903 0.1562 0.9547 0.2533 -0.0025 -0.0013 0.0038 -1.348 -0.682 2.031 -0.481 -0.244 0.725 -0.45 -0.228 0.677 10 H 1 0.9183 -0.1534 0.365 0.3664 0.6784 -0.6368 -0.15 0.7185 0.6792 -0.0025 -0.0012 0.0037 -1.358 -0.619 1.977 -0.485 -0.221 0.705 -0.453 -0.206 0.659 11 H 1 0.7758 0.6309 -8.0E-4 -0.6308 0.7757 0.0185 0.0123 -0.0138 0.9998 -0.057 0.0243 0.0327 -7.648 3.261 4.387 -2.729 1.164 1.565 -2.551 1.088 1.463 12 C 13 -0.5349 0.5998 -0.5951 -0.532 0.3081 0.7887 0.6564 0.7385 0.1543 -0.0548 -0.0484 0.1032 -7.352 -6.499 13.851 -2.623 -2.319 4.942 -2.452 -2.168 4.62 13 C 13 -0.5334 0.6022 0.594 0.5271 -0.3126 0.7902 0.6616 0.7346 -0.1507 -0.0565 -0.0501 0.1067 -7.583 -6.729 14.312 -2.706 -2.401 5.107 -2.529 -2.245 4.774 14 C 13 0.8063 0.5909 -0.0259 -0.5811 0.7995 0.1517 0.1103 -0.1073 0.9881 -0.0448 0.0192 0.0257 -6.014 2.572 3.442 -2.146 0.918 1.228 -2.006 0.858 1.148 15 C 13 0.8674 0.4142 -0.2757 0.1606 0.2912 0.9431 -0.4709 0.8623 -0.1861 -0.0037 -0.0028 0.0066 -2.0 -1.498 3.498 -0.714 -0.535 1.248 -0.667 -0.5 1.167 16 H 1 0.8159 0.5777 0.025 -0.5707 0.8115 -0.1257 -0.0929 0.0883 0.9918 -0.0446 0.0191 0.0255 -5.983 2.562 3.42 -2.135 0.914 1.221 -1.996 0.855 1.141 17 C 13 0.8549 0.3865 0.3459 -0.2201 -0.3336 0.9167 -0.4697 0.8598 0.2001 -0.0038 -0.0029 0.0067 -2.016 -1.568 3.584 -0.719 -0.56 1.279 -0.672 -0.523 1.195 18 H 1 -0.5647 0.8253 -0.0017 0.0098 0.0087 0.9999 0.8252 0.5646 -0.013 -0.0632 -0.0576 0.1208 -8.474 -7.729 16.204 -3.024 -2.758 5.782 -2.827 -2.578 5.405 19 C 13 0.7833 0.6216 -0.0055 -0.5854 0.7406 0.3298 0.209 -0.2551 0.9441 -0.0021 -5.0E-4 0.0026 -1.129 -0.283 1.411 -0.403 -0.101 0.504 -0.377 -0.094 0.471 20 H 1 0.7741 0.6331 0.0 -0.5992 0.7327 -0.3226 -0.2042 0.2497 0.9466 -0.0021 -5.0E-4 0.0026 -1.135 -0.252 1.387 -0.405 -0.09 0.495 -0.379 -0.084 0.463 21 H 1 0.8788 -0.2118 -0.4276 0.4771 0.3702 0.7971 0.0106 0.9045 -0.4264 -0.0812 0.0336 0.0476 -10.897 4.504 6.393 -3.888 1.607 2.281 -3.635 1.502 2.132 22 C 13 0.551 -0.143 0.8222 0.4379 0.8882 -0.1389 0.7104 -0.4366 -0.552 -0.0612 -0.0546 0.1158 -8.213 -7.324 15.537 -2.93 -2.613 5.544 -2.739 -2.443 5.183 23 C 13 0.5648 0.7341 0.3768 0.3803 -0.6369 0.6707 0.7323 -0.2355 -0.6389 -0.0609 -0.0542 0.1151 -8.175 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5.15905 5.15907 5.72576 5.73040 6.23340 6.23459 23.51642 23.64908 23.66661 23.88184 23.90412 23.90933 23.91435 23.92503 23.92823 23.93947 23.96825 23.98420 23.98508 24.02188 24.08973 24.09329 24.09373 24.15321 24.15478 24.16283 35.38446 35.38609 49.88442 49.88492 49.98285 49.98456 0.0333 0.0484 9.4896 9.4898 -148.4198 -234.1250 -148.0919 -1.7664 0.1599 0.2694 28.4591 -57.2461 28.7870 -1.7664 0.1599 0.2694 0.6840 -0.6687 165.4225 1.2193 0.5664 -13.6820 1.5550 2.4059 283.9848 -12.7466 -468.2473 -12858.6669 -6183.3035 -17.3273 -6.3236 -119.1509 -10.8172 2.5201 3.8866 -1579.6124 -1166.3382 -3459.0898 1.9353 0.6517 4.6545 GINC-KIMIK2114 EGARCIAP 2024-05-22T00:00:00.000 0 Single point 0 2 Version=EM64L-G09RevD.01 HF=-1181.7269784 S2=0.774245 S2-1=0. 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