Gaussian 16 7-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 102 102 959 (5D, 7F) def2TZVP 144 C1[X(C18H24N2O5Pd)] RM06L def2TZVP SP #p scrf=(smd,solvent=acetonitrile) def2tzvp gfinput iop(6/7=3) m06lpop=nboread scf=(tight,save) 430.6229999999998 0 1 AuxInfo=1/0/N:47,11,17,20,2,6,3,5,15,16,1,4,7,14,9,8,46,10;39,38,37;32,29,30,31;28/E:(3,4)(5,6)(7,8)(9,10);;(3,4);/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,15-1,16.1;2.2,3.1;2.3,3.1,4-1;/rA:50C3CC3C3C3C3C3O1NOCHHCCCCHHCHHHHHHHPdC3O1OCHHHHN2C2CHHHHHHOCHHH/rB:s1;s2;s3;s4;s1s5;;s7;s7;s9;s10;s11;s11;s1s7;s14;s14;s15;s15;s15;s16s17;s16;s16;s17;s17;s20;s20;s2;s2s9;;s29;s28s29;s29;s32;s32;s32;s11;s28;s37;s38;s39;s39;s39;s3;s6;s5;s4;s46;s47;s47;s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /opt/ohpc/pub/apps/gaussian/Gaussian16/g16/l1.exe "/scratch/local/Gau-3957348.inp" -scrdir="/scratch/local/" chk=Tm_OMe_CH_TS.chk mem=16GB nprocshared=8 #p scrf=(smd,solvent=acetonitrile) def2tzvp gfinput iop(6/7=3) m06l po 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,24=10,25=1,30=1,70=32201,72=2,74=-53/1,2,3 4//1 5/5=2,32=2,36=1,38=5,53=2/2 6/7=3,8=2,9=2,10=2,28=1,40=2/1,7 99/5=1,9=1/99 Tm_OMe_CH_TS 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 43 44 45 46 47 48 49 50 12 12 12 12 12 12 12 16 14 16 12 1 1 12 12 12 12 1 1 12 1 1 1 1 1 1 1 106 12 16 16 12 1 1 1 1 14 12 12 1 1 1 1 1 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 105.9032000 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 0 0 1 1 0 0 0 0 1 1 0 1 1 1 1 1 1 1 0 0 0 0 0 1 1 1 1 2 0 0 1 1 1 1 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 -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 /opt/ohpc/pub/apps/gaussian/Gaussian16/g16/l101.exe) 0.10000e-02 0.10000e-05 F 1090 A 959 A 1541 1090 2779.3972216061 50 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. One-electron integral symmetry used in STVInt PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 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 0 0 0 0 0 0 0 0 430.6229999999998 AuxInfo=1/0/N:47,11,17,20,2,6,3,5,15,16,1,4,7,14,9,8,46,10;39,38,37;32,29,30,31;28/E:(3,4)(5,6)(7,8)(9,10);;(3,4);/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,15-1,16.1;2.2,3.1;2.3,3.1,4-1;/rA:50C3CC3C3C3C3C3O1NOCHHCCCCHHCHHHHHHHPdC3O1OCHHHHN2C2CHHHHHHOCHHH/rB:s1;s2;s3;s4;s1s5;;s7;s7;s9;s10;s11;s11;s1s7;s14;s14;s15;s15;s15;s16s17;s16;s16;s17;s17;s20;s20;s2;s2s9;;s29;s28s29;s29;s32;s32;s32;s11;s28;s37;s38;s39;s39;s39;s3;s6;s5;s4;s46;s47;s47;s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.419773 0.000000 2.446040 1.407042 0.000000 2.842213 2.446221 1.397984 0.000000 2.444579 2.804030 2.408503 1.402022 0.000000 1.397581 2.413561 2.773670 2.425109 1.396559 0.000000 2.485017 3.163011 4.384149 4.992876 4.591717 3.434595 0.000000 3.515448 4.355060 5.522678 5.990208 5.414247 4.206750 1.228863 0.000000 2.787888 2.830769 3.913572 4.754928 4.724930 3.863876 1.357171 2.290926 0.000000 4.143837 4.126219 5.052839 5.872416 5.884227 5.098315 2.304033 2.633239 1.395055 0.000000 4.649790 4.489433 5.066107 5.740068 5.867412 5.360343 3.290711 3.598145 2.297170 1.406857 0.000000 4.634266 4.151981 4.512361 5.283223 5.667342 5.367818 3.796982 4.377406 2.579141 2.085054 1.106032 0.000000 4.467497 4.530446 5.000950 5.413196 5.364935 4.908356 3.287225 3.464976 2.615183 2.088438 1.103742 1.795095 0.000000 1.508044 2.539391 3.826386 4.346970 3.829060 2.537756 1.552443 2.433823 2.438104 3.703948 4.594182 4.859654 4.524617 0.000000 2.562040 3.867831 5.002357 5.200434 4.316116 2.924127 2.511434 2.729519 3.735694 4.814271 5.697763 6.129814 5.445556 1.535211 0.000000 2.573467 3.075573 4.444903 5.230902 4.940771 3.760989 2.520517 3.332484 3.123655 4.301002 5.417872 5.595402 5.613863 1.547447 2.375866 0.000000 3.813882 4.921044 6.197209 6.581264 5.798381 4.411770 3.102153 3.029409 4.345879 5.234229 6.358760 6.886482 6.280218 2.456512 1.534156 2.429668 0.000000 2.992593 4.364995 5.367063 5.377299 4.341558 3.007133 2.659059 2.530527 3.924305 4.829144 5.550610 6.097822 5.114370 2.199323 1.098525 3.353970 2.207493 0.000000 2.659515 3.965621 4.936780 4.966336 3.995826 2.706328 3.441276 3.799523 4.530565 5.724090 6.524300 6.838866 6.229306 2.148725 1.101394 2.780513 2.174844 1.770362 0.000000 3.801849 4.523317 5.902392 6.593502 6.114862 4.802963 2.967623 3.235184 3.882125 4.767012 6.036685 6.441390 6.220706 2.415499 2.450817 1.522021 1.537060 3.333208 3.057439 0.000000 2.725630 3.169637 4.384882 5.085165 4.805236 3.737524 3.466204 4.304938 4.022174 5.287089 6.309798 6.375121 6.454406 2.161880 2.705734 1.103717 2.861334 3.773913 2.658501 2.175518 0.000000 2.972418 2.976773 4.332552 5.359512 5.343734 4.321603 2.747697 3.687577 2.872186 3.950649 5.085081 5.136206 5.481810 2.232132 3.381838 1.100900 3.402290 4.267066 3.831229 2.202817 1.771261 0.000000 4.494767 5.623429 6.835967 7.128081 6.273668 4.931286 4.164500 4.102356 5.390904 6.326250 7.439571 7.937006 7.331028 3.309016 2.182089 3.102662 1.100511 2.829638 2.328098 2.194912 3.188094 4.118917 0.000000 4.516288 5.642605 6.921171 7.281988 6.450803 5.055841 3.259086 2.759416 4.551677 5.185487 6.309953 6.990292 6.197268 3.106408 2.187683 3.270722 1.098730 2.381010 3.002439 2.186600 3.881002 4.105740 1.760895 0.000000 4.646529 5.258540 6.609551 7.340042 6.906897 5.636833 4.043310 4.308121 4.857958 5.719217 7.023479 7.378082 7.272420 3.384804 3.321749 2.190230 2.215321 4.257430 3.694347 1.099731 2.446329 2.696955 2.390406 2.857170 0.000000 4.292582 4.896399 6.301224 7.085036 6.677930 5.376024 2.803092 2.866827 3.595599 4.192795 5.547990 6.049626 5.840981 2.851771 3.090215 2.156952 2.180186 3.750755 3.913033 1.101583 3.060844 2.427365 2.996054 2.329872 1.760566 0.000000 2.350301 1.333898 2.199655 3.397862 3.885484 3.468492 3.783073 4.997242 3.426970 4.682562 5.256602 4.862422 5.514836 3.013227 4.344971 2.838166 5.084766 5.083947 4.378319 4.351338 2.719954 2.461226 5.688743 5.917202 4.852607 4.772869 0.000000 3.019152 2.098927 2.966707 4.231681 4.740929 4.244805 3.064506 4.202196 2.031746 2.900582 3.411387 2.969105 3.954669 3.273929 4.807962 3.374364 5.432394 5.300307 5.284065 4.600066 3.909896 2.666041 6.322402 5.943660 5.312240 4.527890 2.121625 0.000000 4.400867 3.179107 3.437836 4.742151 5.609681 5.456717 5.482543 6.681890 4.804513 5.763525 6.245922 5.605929 6.754298 4.954244 6.315577 4.424793 6.834866 7.100301 6.359594 5.806130 4.263980 3.674671 7.401373 7.651889 6.072481 6.081299 2.070498 2.893254 0.000000 3.607874 2.641509 3.149726 4.321084 4.944975 4.641886 4.953322 6.140820 4.576812 5.739318 6.364584 5.888848 6.737160 4.123085 5.341898 3.522056 5.866802 6.199162 5.265359 4.939475 3.153972 2.995659 6.332301 6.770528 5.172896 5.402048 1.343634 3.002599 1.267539 0.000000 4.374977 3.063612 3.310676 4.695584 5.617818 5.473493 5.086727 6.259767 4.151634 4.909899 5.246709 4.517986 5.842859 4.911214 6.396817 4.609983 6.969352 7.051047 6.618767 5.955698 4.734662 3.762542 7.689612 7.653247 6.385125 6.036091 2.344866 2.121302 1.263821 2.230922 0.000000 5.808184 4.590967 4.620675 5.814672 6.790724 6.774412 6.962360 8.152313 6.274006 7.163646 7.603931 6.886919 8.156547 6.381887 7.679852 5.721401 8.126579 8.511346 7.634023 7.034874 5.423453 4.966614 8.599440 8.984832 7.142334 7.335730 3.474239 4.322947 1.495020 2.368924 2.374432 0.000000 6.005068 4.778015 4.516733 5.538638 6.598155 6.782968 7.481664 8.698847 6.830706 7.795941 8.122490 7.354996 8.569505 6.785870 8.025518 6.268867 8.615038 8.823791 7.856148 7.656458 5.852419 5.644585 9.035458 9.521681 7.792596 8.056978 3.792870 4.900997 2.121155 2.752344 2.998789 1.098887 0.000000 6.205723 5.141314 5.351872 6.513932 7.357301 7.212481 7.299082 8.449953 6.751744 7.677812 8.275115 7.650736 8.844849 6.608903 7.798260 5.723837 8.076084 8.717518 7.708698 6.914480 5.321637 4.997641 8.445078 8.969518 6.852523 7.266171 3.888623 4.915313 2.139001 2.601959 3.176435 1.096565 1.763945 0.000000 6.530823 5.241644 5.227478 6.468088 7.526239 7.538669 7.454590 8.622078 6.612185 7.325926 7.680532 6.891055 8.329961 7.069070 8.445465 6.435117 8.863810 9.236061 8.496396 7.704611 6.272559 5.570822 9.410027 9.654228 7.837425 7.874431 4.221614 4.604384 2.155729 3.275796 2.519255 1.094306 1.783622 1.795656 0.000000 5.721919 5.560022 6.124421 6.803636 6.939390 6.430740 4.144736 4.234033 3.228517 2.017533 1.097859 1.790493 1.794297 5.550919 6.584352 6.291242 7.110832 6.388985 7.473643 6.761844 7.239294 5.909252 8.207352 6.937726 7.720334 6.137363 6.254276 4.302017 7.090312 7.297726 6.024736 8.389747 8.963323 9.055927 8.362884 0.000000 5.008819 4.191058 4.895741 6.155494 6.728574 6.228551 4.213371 5.033476 2.992074 2.880625 3.322404 2.863117 4.296228 4.925138 6.383497 4.810263 6.694833 6.804179 7.048238 5.661345 5.524701 3.890954 7.658953 6.983446 6.278724 5.209385 4.050654 2.097266 3.993138 4.535925 2.925968 5.078666 5.875971 5.642191 4.927896 3.725552 0.000000 6.138785 5.346837 6.002272 7.249484 7.842991 7.347751 5.115545 5.777277 3.920668 3.457645 3.785117 3.384648 4.857297 5.964906 7.373377 5.794359 7.566528 7.757222 8.098429 6.486564 6.550480 4.849384 8.544590 7.756199 7.049644 5.899305 5.178432 3.255651 4.897577 5.554320 3.821154 5.797197 6.647326 6.327906 5.464175 3.862935 1.158754 0.000000 7.547562 6.778455 7.394623 8.626903 9.236077 8.745080 6.343833 6.852966 5.195281 4.488083 4.696406 4.378153 5.796154 7.298585 8.653032 7.084087 8.734270 8.999175 9.430589 7.625952 7.870617 6.131180 9.717026 8.825192 8.129986 6.924693 6.590429 4.689421 6.141017 6.879645 5.083114 6.861793 7.743190 7.349293 6.369287 4.456614 2.592769 1.434032 0.000000 8.118837 7.208239 7.644956 8.876335 9.621830 9.272653 7.152908 7.743260 5.924397 5.285282 5.287987 4.783335 6.356039 8.037030 9.452000 7.847123 9.629124 9.804501 10.171725 8.514998 8.557940 6.864440 10.603612 9.778356 9.011358 7.880858 6.999046 5.166715 6.305106 7.197236 5.210199 6.855692 7.677625 7.420442 6.220286 5.053089 3.145255 2.083413 1.097094 0.000000 8.000291 7.277299 8.007823 9.290284 9.858912 9.272341 6.719741 7.188924 5.695110 5.056598 5.497006 5.279526 6.599153 7.606031 8.906527 7.186469 8.808718 9.332652 9.687966 7.592543 7.957660 6.200209 9.740555 8.893764 7.966881 6.850290 6.932385 5.183420 6.385597 7.086691 5.470630 7.009652 7.975433 7.345986 6.512734 5.276390 3.143279 2.082997 1.097152 1.784937 0.000000 7.833170 7.197131 7.833628 8.977420 9.490476 8.965086 6.379525 6.719195 5.272279 4.310836 4.391844 4.247405 5.470249 7.515929 8.791916 7.457112 8.872850 9.016908 9.646914 7.884862 8.334603 6.595337 9.899076 8.836470 8.468919 7.097391 7.179773 5.156753 6.973494 7.625795 5.874246 7.806920 8.657568 8.320313 7.365724 3.913510 3.138719 2.081931 1.097288 1.785978 1.785403 0.000000 3.441996 2.176452 1.094408 2.143506 3.392424 3.867694 5.155604 6.327118 4.463870 5.468203 5.387874 4.644179 5.470373 4.712037 5.985323 5.126424 7.085876 6.398022 5.943418 6.620474 5.053306 4.811068 7.736327 7.817278 7.259858 6.956351 2.499936 3.091145 2.995917 3.088334 2.789676 3.982438 3.798741 4.856364 4.463352 6.374945 4.756947 5.789390 7.123236 7.227654 7.756997 7.654099 0.000000 2.161694 3.412476 3.865645 3.400753 2.138643 1.092505 3.638325 4.125682 4.372256 5.522806 5.844984 6.028860 5.281204 2.757130 2.542681 4.054943 4.064312 2.365961 2.237357 4.796862 4.052058 4.812834 4.477171 4.612340 5.633925 5.406672 4.388431 5.100444 6.426365 5.530802 6.468640 7.749215 7.780419 8.111729 8.540706 6.862044 7.003238 8.093019 9.461551 10.062664 9.956407 9.606407 4.959594 0.000000 3.420474 3.895085 3.406370 2.172278 1.091305 2.151172 5.432693 6.116279 5.663813 6.757181 6.650085 6.496697 6.019085 4.687296 4.909010 5.858789 6.423384 4.775295 4.484052 6.927923 5.680433 6.352397 6.805162 7.025819 7.713467 7.525485 4.952570 5.811274 6.640926 5.959803 6.672923 7.760345 7.482771 8.320954 8.508766 7.688218 7.767806 8.866757 10.243563 10.618650 10.894601 10.452511 4.302420 2.440680 0.000000 4.191162 3.647701 2.342354 1.350924 2.435934 3.689411 6.277949 7.262374 5.920058 6.929848 6.607622 6.016152 6.265628 5.695154 6.530593 6.533124 7.923846 6.663694 6.242696 7.924525 6.333286 6.591804 8.440972 8.624984 8.642541 8.410802 4.436048 5.218340 5.375757 5.145112 5.322171 6.211888 5.737924 7.000281 6.784094 7.614931 6.988318 8.020574 9.340084 9.449877 10.066325 9.712004 2.536116 4.568572 2.729085 0.000000 5.057193 4.813622 3.635209 2.368167 2.808690 4.204356 7.152581 8.013988 6.952135 7.937318 7.543792 7.046318 7.035818 6.534386 7.122285 7.505172 8.592933 7.111730 6.729545 8.807319 7.263072 7.709153 9.027208 9.257873 9.541812 9.348855 5.679520 6.499725 6.737322 6.409217 6.726172 7.538199 6.994026 8.282833 8.142359 8.530013 8.289081 9.318207 10.629129 10.751201 11.382435 10.935174 3.944715 4.838361 2.515451 1.411217 0.000000 6.047933 5.652226 4.361946 3.255567 3.883289 5.273869 8.118833 9.006495 7.811780 8.739039 8.251890 7.659022 7.780762 7.541587 8.191307 8.454931 9.648838 8.196159 7.798606 9.800813 8.194035 8.582926 10.086620 10.324097 10.515335 10.326540 6.424747 7.204042 7.226378 7.032350 7.202945 7.868516 7.222621 8.662373 8.397519 9.195198 8.885530 9.866583 11.129039 11.151036 11.914235 11.460640 4.431681 5.932690 3.599903 2.019957 1.095299 0.000000 5.114773 5.056360 4.015352 2.707984 2.803172 4.134971 6.974246 7.710759 6.821725 7.701675 7.203756 6.804166 6.564404 6.516976 7.016915 7.663110 8.531271 6.839307 6.713584 8.871974 7.544770 7.922321 9.014997 9.086143 9.691179 9.348717 6.102535 6.665496 7.335721 6.998103 7.189129 8.269147 7.821753 9.032978 8.838653 8.146783 8.392363 9.394423 10.677823 10.842449 11.476564 10.874793 4.460054 4.627262 2.309658 2.089572 1.101739 1.785314 0.000000 5.112390 5.047894 4.012858 2.706725 2.801603 4.134038 7.366361 8.207405 7.339582 8.434016 8.188481 7.767794 7.668207 6.548082 6.955504 7.459322 8.408164 6.986736 6.407376 8.712149 7.086289 7.779635 8.714562 9.129894 9.376892 9.363360 5.822247 6.930251 6.982323 6.482164 7.148026 7.750276 7.169269 8.380501 8.467606 9.215231 8.845464 9.923734 11.280602 11.460903 11.969541 11.618311 4.445457 4.635161 2.310642 2.089199 1.101811 1.785498 1.791696 0.000000 C18H24N2O5Pd C1 1 C1 1 C1 1 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 0 0 0 0 0 0 0 0 430.6229999999998 AuxInfo=1/0/N:47,11,17,20,2,6,3,5,15,16,1,4,7,14,9,8,46,10;39,38,37;32,29,30,31;28/E:(3,4)(5,6)(7,8)(9,10);;(3,4);/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,15-1,16.1;2.2,3.1;2.3,3.1,4-1;/rA:50C3CC3C3C3C3C3O1NOCHHCCCCHHCHHHHHHHPdC3O1OCHHHHN2C2CHHHHHHOCHHH/rB:s1;s2;s3;s4;s1s5;;s7;s7;s9;s10;s11;s11;s1s7;s14;s14;s15;s15;s15;s16s17;s16;s16;s17;s17;s20;s20;s2;s2s9;;s29;s28s29;s29;s32;s32;s32;s11;s28;s37;s38;s39;s39;s39;s3;s6;s5;s4;s46;s47;s47;s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1923969 0.1633926 0.1263798 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1065 1063 1064 1065 1065 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1310.54355075991 -1311.82612183172 -1.282571071808 -1312.42127126496 -0.595149433242 -1304.25373590988 8.167535355086 -1313.45671437871 -9.202978468839 -1313.78102995156 -0.324315572849 -1313.92394656507 -0.142916613502 -1314.25880086378 -0.334854298714 -1314.27366612508 -0.014865261300 -1314.27671511872 -0.003048993638 -1314.27764396102 -0.000928842303 -1314.27771941239 -0.000075451368 -1314.27773148012 -0.000012067734 -1314.27773287940 -0.000001399278 -1314.27773315443 -0.000000275031 -1314.27773320810 -0.000000053673 -1314.27773321463 -0.000000006521 -1314.27773321629 -0.000000001660 -1314.27773321644 -0.000000000156 -1314.27773321658 -0.000000000135 -1314.27773321650 0.000000000076 -1314.27773322 21 1.229269908782e+03 -8.606473487856e+03 3.283531521371e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2145087978 LenY= 2143898788 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. alpha 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.999134 -18.995894 -18.967939 -18.964148 -18.914200 -14.207712 -14.201126 -10.167581 -10.118221 -10.117614 -10.111121 -10.093182 -10.084174 -10.082709 -10.061320 -10.059673 -10.056252 -10.055227 -10.054174 -10.051915 -10.048065 -10.040005 -10.034345 -10.033565 -10.032063 -3.393514 -2.101817 -2.100539 -2.064633 -1.052559 -1.047749 -1.043707 -0.974053 -0.965118 -0.893203 -0.829122 -0.800403 -0.784257 -0.736888 -0.728985 -0.716390 -0.702281 -0.679227 -0.667244 -0.643375 -0.628057 -0.577553 -0.565864 -0.543138 -0.520616 -0.517635 -0.495837 -0.493732 -0.488607 -0.466210 -0.462017 -0.448638 -0.443418 -0.432449 -0.427611 -0.427363 -0.426795 -0.424814 -0.421833 -0.418990 -0.417765 -0.408949 -0.400240 -0.385011 -0.384260 -0.377760 -0.372259 -0.368172 -0.362222 -0.359058 -0.350325 -0.344870 -0.341362 -0.333276 -0.329133 -0.327931 -0.315870 -0.306307 -0.303498 -0.302659 -0.300113 -0.293315 -0.292047 -0.284766 -0.280975 -0.275357 -0.270790 -0.262259 -0.251953 -0.238686 -0.231499 -0.222345 -0.215778 -0.212946 -0.196480 -0.189728 -0.177175 -0.107477 -0.039812 -0.027850 -0.017812 -0.010204 -0.006465 0.021766 0.026466 0.038542 0.044227 0.049248 0.063495 0.066301 0.073113 0.077989 0.082733 0.087194 0.093095 0.099095 0.101192 0.103365 0.104985 0.112292 0.114015 0.116971 0.117870 0.124010 0.125691 0.129572 0.130826 0.134678 0.136558 0.138815 0.145191 0.148992 0.156414 0.157521 0.158312 0.164757 0.168136 0.170285 0.173418 0.177056 0.183627 0.192009 0.195830 0.199477 0.205792 0.211668 0.216662 0.219914 0.226440 0.230522 0.233078 0.237074 0.239109 0.245720 0.248328 0.252405 0.256140 0.262009 0.262696 0.267899 0.268656 0.270287 0.274240 0.277712 0.289820 0.290798 0.293267 0.298242 0.300089 0.308877 0.312730 0.316133 0.322879 0.329673 0.332105 0.338790 0.342941 0.344606 0.348231 0.354754 0.358356 0.365686 0.366786 0.369145 0.374690 0.375440 0.379985 0.384090 0.385412 0.389870 0.391240 0.393535 0.397757 0.400107 0.401687 0.403959 0.407249 0.409936 0.411283 0.413164 0.415989 0.419232 0.420314 0.424793 0.426266 0.426461 0.431012 0.433168 0.435484 0.438410 0.441671 0.446892 0.450767 0.453619 0.458484 0.459008 0.462531 0.463413 0.467419 0.471044 0.474194 0.481470 0.482282 0.486079 0.489864 0.493702 0.497743 0.501215 0.508021 0.512267 0.522026 0.525420 0.532318 0.534730 0.543036 0.544791 0.552940 0.556782 0.560734 0.570144 0.570990 0.579992 0.585292 0.588782 0.594166 0.598210 0.603898 0.607440 0.608859 0.612933 0.617459 0.621786 0.626801 0.635681 0.646408 0.649787 0.654709 0.656777 0.665047 0.673921 0.676453 0.682235 0.685828 0.688965 0.690873 0.695557 0.699970 0.702990 0.713545 0.719822 0.730747 0.731581 0.740664 0.741351 0.746406 0.758176 0.767102 0.770239 0.775188 0.781161 0.790167 0.795342 0.797884 0.804201 0.813531 0.820119 0.824561 0.833464 0.837243 0.846658 0.852340 0.858097 0.863475 0.869546 0.872226 0.879439 0.883940 0.893545 0.903838 0.910169 0.917075 0.923805 0.933461 0.935788 0.944175 0.948524 0.954748 0.961279 0.969191 0.975241 0.976663 0.981699 0.982913 0.992095 0.999080 1.000822 1.004507 1.008066 1.014483 1.021598 1.031848 1.041508 1.042585 1.050933 1.054152 1.058028 1.064096 1.069456 1.071210 1.085948 1.093163 1.093646 1.100755 1.112817 1.113719 1.126217 1.131675 1.144203 1.150207 1.155681 1.161909 1.170442 1.178975 1.190033 1.200499 1.207280 1.212211 1.219230 1.226187 1.227705 1.242691 1.246686 1.252964 1.266837 1.271948 1.283883 1.288983 1.294495 1.298022 1.301416 1.311131 1.318860 1.325780 1.329185 1.336044 1.340994 1.351563 1.365890 1.385512 1.398451 1.409302 1.415664 1.430549 1.432773 1.441588 1.452315 1.455299 1.462334 1.471360 1.474800 1.478032 1.486550 1.492397 1.492888 1.495199 1.497419 1.500123 1.504273 1.509854 1.512438 1.517875 1.520709 1.522996 1.530879 1.531653 1.538155 1.539565 1.551852 1.554250 1.562157 1.566832 1.569080 1.572954 1.577624 1.580011 1.586519 1.590858 1.594599 1.601906 1.603953 1.608736 1.618746 1.619963 1.627801 1.635104 1.643317 1.650645 1.661561 1.671055 1.676625 1.683473 1.690851 1.707129 1.709092 1.720306 1.722558 1.730117 1.735012 1.739299 1.747603 1.763386 1.767857 1.772622 1.785125 1.797156 1.803869 1.806528 1.809514 1.825245 1.826873 1.835640 1.841851 1.850447 1.852575 1.859081 1.869003 1.884793 1.888940 1.892511 1.902963 1.910746 1.917367 1.919014 1.928851 1.938057 1.946592 1.950769 1.956904 1.968023 1.976790 1.981895 1.984601 1.988242 1.992329 1.999234 2.002373 2.011494 2.029841 2.034495 2.039910 2.048851 2.059256 2.066683 2.069953 2.082486 2.084566 2.095636 2.102166 2.106198 2.110861 2.116837 2.122794 2.127949 2.132588 2.137865 2.165713 2.171883 2.174826 2.181066 2.189866 2.198348 2.212225 2.215033 2.223765 2.226204 2.229478 2.239395 2.248725 2.255503 2.264357 2.265762 2.275298 2.278915 2.283067 2.285459 2.290046 2.302913 2.313858 2.316668 2.322609 2.329668 2.336235 2.345046 2.350681 2.356219 2.361515 2.365291 2.371624 2.375287 2.379165 2.387974 2.396720 2.404288 2.408439 2.412528 2.427629 2.430825 2.436194 2.442402 2.450558 2.452833 2.458454 2.461172 2.463822 2.473525 2.490297 2.490808 2.505539 2.509871 2.512492 2.525255 2.532034 2.534077 2.540198 2.544701 2.551054 2.553959 2.557382 2.561155 2.566658 2.573310 2.579237 2.588970 2.591180 2.604274 2.611238 2.614685 2.626617 2.631369 2.635947 2.645323 2.651644 2.659912 2.674226 2.676358 2.679232 2.689060 2.693143 2.694678 2.698878 2.704612 2.715244 2.726213 2.728656 2.733292 2.738093 2.740286 2.746119 2.754684 2.760731 2.777749 2.782807 2.783241 2.790893 2.804279 2.805562 2.815869 2.819242 2.830109 2.831956 2.839716 2.844378 2.848813 2.855369 2.865982 2.871734 2.874242 2.886742 2.894249 2.902324 2.906737 2.915538 2.918245 2.922657 2.927120 2.932346 2.934373 2.944163 2.950736 2.958511 2.962843 2.969170 2.975925 2.990028 2.995501 2.997901 3.001691 3.005398 3.017339 3.032604 3.035535 3.047316 3.054284 3.056253 3.059361 3.067249 3.069514 3.078135 3.081355 3.085121 3.098694 3.103055 3.110562 3.113083 3.126746 3.130526 3.139608 3.140776 3.144783 3.154013 3.158094 3.159955 3.166357 3.169966 3.174708 3.180171 3.189287 3.191956 3.197743 3.205128 3.209978 3.220974 3.231953 3.243403 3.244838 3.252560 3.261399 3.272426 3.276947 3.283823 3.290093 3.296625 3.303209 3.308652 3.313201 3.321464 3.329446 3.330539 3.336822 3.342893 3.343804 3.350323 3.351577 3.363356 3.370350 3.373696 3.378212 3.384998 3.389322 3.393604 3.404981 3.407558 3.411542 3.417803 3.425887 3.427330 3.433682 3.443457 3.451591 3.460834 3.464826 3.471950 3.477673 3.485829 3.490373 3.503134 3.503616 3.515035 3.522177 3.527057 3.537134 3.543528 3.545663 3.547281 3.556137 3.564668 3.573865 3.577904 3.582376 3.583962 3.590673 3.594094 3.606892 3.611911 3.617411 3.623543 3.629476 3.635354 3.639915 3.645304 3.657354 3.669562 3.673044 3.677090 3.680851 3.687856 3.705262 3.707608 3.716777 3.718947 3.723526 3.734467 3.747356 3.755181 3.758113 3.770575 3.784295 3.798893 3.803650 3.822116 3.834556 3.846748 3.849698 3.853895 3.876967 3.885886 3.896816 3.910319 3.927246 3.937269 3.949863 3.957762 3.963512 3.970339 3.974178 3.986812 3.993618 4.010830 4.024800 4.029752 4.034261 4.037848 4.052477 4.063715 4.066328 4.082183 4.089154 4.092349 4.098115 4.103922 4.128642 4.134484 4.155648 4.167915 4.179550 4.188019 4.205259 4.210848 4.214645 4.227703 4.241214 4.247916 4.259960 4.270175 4.279457 4.289069 4.289792 4.308861 4.319617 4.326741 4.333998 4.344744 4.358547 4.359288 4.370293 4.383024 4.389092 4.394982 4.402385 4.411447 4.417579 4.430447 4.437719 4.446150 4.452970 4.475276 4.488872 4.511173 4.523123 4.541283 4.546960 4.557895 4.562096 4.573446 4.588720 4.602224 4.617195 4.636977 4.643637 4.655877 4.663691 4.681439 4.698223 4.709825 4.729017 4.745248 4.787385 4.793321 4.800625 4.803740 4.831502 4.851384 4.868148 4.885939 4.898924 4.930917 4.946069 5.002840 5.009319 5.032078 5.070757 5.090402 5.094835 5.114520 5.150818 5.168733 5.202376 5.223494 5.250857 5.256518 5.275761 5.286296 5.300282 5.306509 5.321670 5.332576 5.342749 5.374878 5.405825 5.425946 5.455957 5.468648 5.488503 5.528566 5.535416 5.556020 5.585827 5.596597 5.602129 5.624297 5.645257 5.662219 5.728255 5.745052 5.756320 5.773109 5.794361 5.814514 5.845687 5.888486 5.905074 5.911619 5.930256 6.009019 6.033995 6.058450 6.130930 6.155778 6.158832 6.177647 6.187517 6.238226 6.259435 6.326882 6.414295 6.470451 6.496627 6.500974 6.543063 6.623236 6.671477 6.679347 6.740235 6.758642 6.787058 6.793608 6.854366 6.868830 6.919135 6.930374 6.941744 6.962153 7.016796 7.024092 7.028616 7.075674 7.121783 7.139408 7.278429 7.306850 7.322398 7.335204 7.353731 7.404982 7.462943 7.601913 7.893993 22.406997 22.428229 22.437891 22.459922 22.495272 22.541570 22.611072 22.691568 22.777597 22.786834 22.844213 22.930672 23.055809 23.087306 23.443221 23.529135 23.562964 23.632865 32.500987 32.652615 32.918824 44.028192 44.259770 44.317197 44.356515 44.433371 105.755240 29.154408 29.153645 29.155938 29.155117 29.154491 22.078602 22.072964 15.973035 15.971728 15.960679 15.972817 15.975720 15.973748 15.975490 15.977090 15.971851 15.975398 15.971061 15.971454 15.971738 15.973673 15.975017 15.975484 15.974892 15.975831 2.005670 2.787092 2.788170 2.784065 2.553460 2.490461 2.601526 2.693394 2.909926 2.256352 1.518724 1.675639 1.885309 1.509888 1.630329 1.561361 1.516223 1.585613 1.404683 1.672603 1.651021 1.466273 1.533901 1.640127 1.682947 1.607772 1.595019 1.690506 1.641188 1.819886 1.371202 1.371189 1.434188 1.751942 1.516787 1.380036 1.748571 1.407496 1.470546 1.061166 1.213704 1.435763 1.365613 1.458368 1.404581 1.212399 1.261492 1.465457 1.396182 1.384979 1.454411 1.427533 1.380063 1.445500 1.500030 1.516475 1.592787 1.597742 1.808557 1.408936 1.484095 1.597337 1.646322 1.754590 2.142359 2.164857 1.163198 1.831480 2.400805 2.275254 2.837075 2.643097 2.282457 2.486575 2.441670 2.154120 2.484966 2.876398 1.968290 1.474542 1.746177 1.751579 1.900716 1.867800 0.749298 0.680283 0.561468 0.666193 0.895676 0.817333 0.827649 1.549757 0.903264 0.849284 0.898933 1.399539 0.776403 0.959189 0.952757 0.823213 0.827953 0.799629 0.735233 0.805078 0.860669 0.848147 1.000443 0.896016 0.939217 0.960565 1.280976 0.908688 1.071944 1.140025 1.062239 0.957617 1.073079 1.089381 1.191051 1.146745 0.938474 1.079757 1.077701 1.264031 1.051889 1.012435 1.015544 1.022225 1.203480 1.135984 1.038212 0.759085 0.893031 0.955029 0.964017 0.855506 0.824508 0.863355 0.900595 0.993480 1.210324 1.046767 1.207184 1.068680 1.177796 1.314375 1.422393 1.214776 1.003498 1.355904 1.403640 1.228176 1.163729 1.608667 1.219336 1.230449 1.251711 1.263348 1.240506 1.424177 1.219535 1.291873 1.379591 1.324690 1.768969 1.385357 1.281127 1.400058 1.365115 1.420811 1.491026 1.340367 1.313963 1.354192 1.255178 1.355753 1.461937 1.346293 1.366209 1.555351 1.293028 1.527725 1.399476 1.372349 1.461719 1.397390 1.404348 1.227141 1.431214 1.478705 1.299326 1.277323 1.413078 1.450395 1.781689 1.401920 1.343814 1.576032 1.653954 1.507719 1.498852 1.336831 1.369437 1.529337 1.640687 1.679875 1.372355 1.454953 1.727812 1.415187 1.530436 1.815925 1.491276 1.691483 1.553782 1.369014 1.596482 1.485566 1.491247 1.262987 1.380241 1.489749 1.404243 1.373295 1.326637 1.411126 1.400505 1.338053 1.506445 1.629907 1.587740 1.648630 1.510097 1.442695 1.368242 1.401042 1.559320 1.667907 1.503722 1.403464 1.699235 1.558457 1.566607 1.516455 1.498912 1.756871 1.428666 1.622539 1.766345 1.496113 1.549892 1.483497 1.688997 1.379509 1.580397 1.533801 1.663649 1.646664 1.631382 1.606948 1.671614 1.687188 1.649492 1.631729 1.657083 1.611714 1.712836 1.637373 1.675929 1.715682 1.747462 1.781977 1.652013 1.594468 1.634889 1.653353 1.661258 1.707758 1.706157 1.780352 1.644740 1.726923 1.667497 1.696644 1.737517 1.721810 1.722160 1.706524 1.767605 1.790012 1.745267 1.821903 1.741932 1.821972 1.892262 1.795937 1.817418 1.788344 1.869754 1.870203 1.809951 1.998514 1.930012 2.007676 1.919978 1.923368 2.047204 2.025359 2.006911 1.961846 2.197389 2.149732 2.061979 2.184945 2.064165 2.128613 1.966157 2.066844 2.051318 2.066060 2.070874 2.107280 2.104742 2.121411 2.222964 2.103750 2.157155 2.200281 2.295074 2.396099 2.215329 2.336556 2.199590 2.282513 2.275085 2.352867 2.373522 2.380630 2.236642 2.449307 2.473921 2.349766 2.435930 2.470507 2.401109 2.439640 2.489993 2.432112 2.630570 2.729360 2.689759 2.749406 2.781751 2.902193 2.750188 3.011581 3.051585 2.818282 2.945923 3.050396 3.231236 2.963029 3.116096 2.229865 3.152076 3.042964 3.092502 3.119802 2.637679 3.159126 3.141106 3.169521 2.956037 2.679134 3.137279 3.161378 3.089760 3.089326 3.077556 3.098298 3.031460 3.086839 2.964893 3.211147 3.104384 3.105507 3.172721 3.072632 3.333875 3.149780 3.134836 3.191881 3.233204 3.182125 3.302673 3.195366 3.051455 3.091053 3.084191 3.073389 3.090221 3.262599 3.140845 3.176637 3.175818 3.305376 3.347431 3.075147 3.126845 3.224508 3.342285 3.174934 3.117193 3.219999 3.117667 3.055237 3.216405 3.403064 3.202432 3.078078 3.200816 3.140079 3.323642 3.398553 3.183397 3.170843 3.169377 3.416469 3.127794 3.331391 3.128702 3.384471 3.298524 3.317096 3.228240 3.385120 3.251335 3.139301 3.154461 3.383000 3.160933 3.175997 3.327657 3.287598 3.396467 3.528377 3.239768 3.643963 3.645731 3.355883 3.380182 3.437401 3.369974 3.723526 3.462142 3.469314 3.508855 3.529840 3.546210 3.444336 3.585715 3.629217 3.638934 3.579695 3.572365 3.754057 3.614164 3.748466 3.705224 3.851054 3.866827 3.664512 3.811271 3.872280 3.904144 3.977461 4.002757 3.777499 3.774464 3.954730 3.825705 4.031069 3.950411 4.107172 4.119960 3.784964 3.937978 3.940222 4.075713 4.137750 4.170746 4.001137 4.037810 4.194066 3.933598 3.883627 4.200118 3.817917 4.192695 4.056114 4.147713 4.408916 4.121825 4.288549 4.219196 4.393924 3.959434 4.111462 4.284203 4.380997 4.110544 4.123148 3.964533 3.947306 3.961193 4.330649 4.158546 4.341109 3.956280 3.909053 3.848901 3.662514 4.110731 3.765738 4.045707 4.231611 4.142693 4.109502 4.096149 4.155148 3.927518 3.927498 4.071033 4.042851 3.869616 4.000345 4.015482 4.085809 3.966079 4.263847 4.099291 4.128976 4.099305 4.280631 4.352544 4.103246 4.241068 3.741871 3.580858 3.797989 4.366795 4.130017 4.060088 4.319357 4.145075 4.357589 4.329958 4.075260 4.324260 4.136698 4.143109 4.212661 4.414973 4.422271 4.238114 4.412083 4.376173 4.391111 4.204667 4.619422 4.522206 4.475663 4.435474 4.571829 4.723559 4.376574 5.131090 4.283569 4.567180 4.683761 4.576452 4.514548 4.277228 4.453618 4.452191 4.610334 4.573361 4.649246 4.423571 4.657748 4.592660 4.439567 4.461619 4.459543 4.503102 4.424357 4.611088 4.691073 4.549460 4.602060 4.539405 4.523294 4.731533 4.593121 4.689376 4.614106 4.718072 4.510961 4.709744 4.821525 4.634302 4.597300 4.825508 4.500503 4.624491 4.741598 4.763601 4.774663 4.740801 4.725927 4.896459 4.706876 4.736975 4.799003 4.868841 4.613161 4.889926 4.648917 4.890059 4.913579 4.881347 4.750654 4.604174 4.834540 4.937193 4.901137 4.731092 4.891486 4.838153 5.088430 4.784479 5.122577 5.007253 4.818521 5.465199 5.395205 5.153368 4.951258 4.878726 5.000060 4.797077 5.034484 4.849448 5.445120 4.746601 4.912299 4.675901 4.786723 4.985661 4.829495 4.250724 4.682655 5.136050 5.230622 4.874622 4.754250 4.949239 5.063032 5.213945 4.949914 5.031382 5.117238 5.018478 4.971089 5.231924 5.012405 5.153527 4.974128 4.996871 5.169866 5.111231 5.284595 4.901239 5.000893 4.933697 5.228549 5.005487 5.075281 5.113399 4.944328 4.960242 5.015851 4.891516 5.032111 5.136216 5.079762 5.130809 5.094852 5.028898 5.048314 5.027246 5.049848 5.101019 5.144226 5.031165 5.141628 5.109973 4.999494 4.812679 5.042175 4.830558 5.263437 5.064493 5.423436 5.470676 5.078397 5.270934 5.323456 5.227452 5.192798 5.250105 5.251339 5.192449 5.281475 5.253670 5.365934 5.382992 5.218959 5.465141 5.278526 5.406007 5.359417 5.288492 5.198814 5.248817 5.400785 5.584814 5.435970 5.370426 5.468849 5.438496 5.390007 5.497049 5.378133 5.160064 5.412686 5.384105 5.555520 5.513106 5.401760 5.589150 5.560388 5.638413 5.649270 5.718302 5.630244 5.813220 5.654378 5.693069 5.754317 5.792684 5.684374 5.884263 5.677971 5.788269 5.722104 5.907082 5.635630 5.660183 5.877947 5.750539 5.854070 5.688722 5.714526 6.008401 5.883095 6.057421 5.889458 5.935020 5.977184 5.918427 5.964780 5.824132 5.966238 6.056257 6.403165 5.981921 6.140352 6.111271 6.163941 6.094327 6.469371 6.281408 6.432187 6.386036 7.670464 6.181156 6.300015 6.306942 6.597922 6.883145 6.511999 6.492870 6.533915 6.263698 6.842836 5.967768 5.962331 6.258527 6.043887 6.359095 6.722205 6.425395 6.472512 6.396412 6.629019 6.535789 6.764540 6.720419 6.821650 6.539974 6.630089 6.699264 6.675398 6.667469 6.825578 6.809889 6.749394 6.915240 6.801806 6.749698 6.863662 6.979227 6.751382 6.852757 6.886667 6.745739 6.643196 6.872817 7.052225 6.650563 6.766221 6.809681 7.202296 7.410233 7.103758 7.084160 7.050993 7.323453 7.164730 7.167126 7.074269 7.562900 7.280565 7.242481 7.340907 7.387515 7.434297 7.128460 7.460934 7.501803 7.467974 7.655304 8.554514 8.082292 7.570220 7.979872 8.119804 8.053553 8.061729 8.444331 8.269379 9.533463 8.226782 8.155289 9.126896 8.984421 9.025982 9.335251 9.387133 9.395884 8.425606 9.560123 9.444625 9.547043 9.358239 9.517530 9.672740 9.397003 9.453608 9.746034 9.447217 9.633020 9.431876 9.484032 9.480068 9.813553 9.956296 10.135404 10.284048 10.212777 9.883264 9.765670 9.843632 9.674400 10.419288 10.590648 55.827702 55.817769 55.832048 55.871247 55.938008 55.923752 56.031548 56.112993 56.167330 56.180417 56.256932 56.338032 56.463380 56.521615 56.865701 56.879395 56.928869 57.123231 80.366610 77.236188 22.606590 108.873681 109.048537 109.130439 109.188057 109.288825 33.014952 1.229269908782D+03 PT33800.400S Wed Feb 7 04:38:12 2024 -18.99913 -18.99589 -18.96794 -18.96415 -18.91420 -14.20771 -14.20113 -10.16758 -10.11822 -10.11761 -10.11112 -10.09318 -10.08417 -10.08271 -10.06132 -10.05967 -10.05625 -10.05523 -10.05417 -10.05191 -10.04807 -10.04001 -10.03435 -10.03356 -10.03206 -3.39351 -2.10182 -2.10054 -2.06463 -1.05256 -1.04775 -1.04371 -0.97405 -0.96512 -0.89320 -0.82912 -0.80040 -0.78426 -0.73689 -0.72899 -0.71639 -0.70228 -0.67923 -0.66724 -0.64337 -0.62806 -0.57755 -0.56586 -0.54314 -0.52062 -0.51763 -0.49584 -0.49373 -0.48861 -0.46621 -0.46202 -0.44864 -0.44342 -0.43245 -0.42761 -0.42736 -0.42679 -0.42481 -0.42183 -0.41899 -0.41777 -0.40895 -0.40024 -0.38501 -0.38426 -0.37776 -0.37226 -0.36817 -0.36222 -0.35906 -0.35033 -0.34487 -0.34136 -0.33328 -0.32913 -0.32793 -0.31587 -0.30631 -0.30350 -0.30266 -0.30011 -0.29332 -0.29205 -0.28477 -0.28097 -0.27536 -0.27079 -0.26226 -0.25195 -0.23869 -0.23150 -0.22235 -0.21578 -0.21295 -0.19648 -0.18973 -0.17718 -0.10748 -0.03981 -0.02785 -0.01781 -0.01020 -0.00647 0.02177 0.02647 0.03854 0.04423 0.04925 0.06349 0.06630 0.07311 0.07799 0.08273 0.08719 0.09310 0.09910 0.10119 0.10336 0.10498 0.11229 0.11402 0.11697 0.11787 0.12401 0.12569 0.12957 0.13083 0.13468 0.13656 0.13881 0.14519 0.14899 0.15641 0.15752 0.15831 0.16476 0.16814 0.17028 0.17342 0.17706 0.18363 0.19201 0.19583 0.19948 0.20579 0.21167 0.21666 0.21991 0.22644 0.23052 0.23308 0.23707 0.23911 0.24572 0.24833 0.25241 0.25614 0.26201 0.26270 0.26790 0.26866 0.27029 0.27424 0.27771 0.28982 0.29080 0.29327 0.29824 0.30009 0.30888 0.31273 0.31613 0.32288 0.32967 0.33210 0.33879 0.34294 0.34461 0.34823 0.35475 0.35836 0.36569 0.36679 0.36915 0.37469 0.37544 0.37999 0.38409 0.38541 0.38987 0.39124 0.39354 0.39776 0.40011 0.40169 0.40396 0.40725 0.40994 0.41128 0.41316 0.41599 0.41923 0.42031 0.42479 0.42627 0.42646 0.43101 0.43317 0.43548 0.43841 0.44167 0.44689 0.45077 0.45362 0.45848 0.45901 0.46253 0.46341 0.46742 0.47104 0.47419 0.48147 0.48228 0.48608 0.48986 0.49370 0.49774 0.50121 0.50802 0.51227 0.52203 0.52542 0.53232 0.53473 0.54304 0.54479 0.55294 0.55678 0.56073 0.57014 0.57099 0.57999 0.58529 0.58878 0.59417 0.59821 0.60390 0.60744 0.60886 0.61293 0.61746 0.62179 0.62680 0.63568 0.64641 0.64979 0.65471 0.65678 0.66505 0.67392 0.67645 0.68223 0.68583 0.68896 0.69087 0.69556 0.69997 0.70299 0.71355 0.71982 0.73075 0.73158 0.74066 0.74135 0.74641 0.75818 0.76710 0.77024 0.77519 0.78116 0.79017 0.79534 0.79788 0.80420 0.81353 0.82012 0.82456 0.83346 0.83724 0.84666 0.85234 0.85810 0.86348 0.86955 0.87223 0.87944 0.88394 0.89354 0.90384 0.91017 0.91708 0.92381 0.93346 0.93579 0.94418 0.94852 0.95475 0.96128 0.96919 0.97524 0.97666 0.98170 0.98291 0.99210 0.99908 1.00082 1.00451 1.00807 1.01448 1.02160 1.03185 1.04151 1.04259 1.05093 1.05415 1.05803 1.06410 1.06946 1.07121 1.08595 1.09316 1.09365 1.10075 1.11282 1.11372 1.12622 1.13168 1.14420 1.15021 1.15568 1.16191 1.17044 1.17897 1.19003 1.20050 1.20728 1.21221 1.21923 1.22619 1.22770 1.24269 1.24669 1.25296 1.26684 1.27195 1.28388 1.28898 1.29449 1.29802 1.30142 1.31113 1.31886 1.32578 1.32919 1.33604 1.34099 1.35156 1.36589 1.38551 1.39845 1.40930 1.41566 1.43055 1.43277 1.44159 1.45231 1.45530 1.46233 1.47136 1.47480 1.47803 1.48655 1.49240 1.49289 1.49520 1.49742 1.50012 1.50427 1.50985 1.51244 1.51787 1.52071 1.52300 1.53088 1.53165 1.53816 1.53956 1.55185 1.55425 1.56216 1.56683 1.56908 1.57295 1.57762 1.58001 1.58652 1.59086 1.59460 1.60191 1.60395 1.60874 1.61875 1.61996 1.62780 1.63510 1.64332 1.65065 1.66156 1.67105 1.67662 1.68347 1.69085 1.70713 1.70909 1.72031 1.72256 1.73012 1.73501 1.73930 1.74760 1.76339 1.76786 1.77262 1.78512 1.79716 1.80387 1.80653 1.80951 1.82524 1.82687 1.83564 1.84185 1.85045 1.85257 1.85908 1.86900 1.88479 1.88894 1.89251 1.90296 1.91075 1.91737 1.91901 1.92885 1.93806 1.94659 1.95077 1.95690 1.96802 1.97679 1.98190 1.98460 1.98824 1.99233 1.99923 2.00237 2.01149 2.02984 2.03449 2.03991 2.04885 2.05926 2.06668 2.06995 2.08249 2.08457 2.09564 2.10217 2.10620 2.11086 2.11684 2.12279 2.12795 2.13259 2.13787 2.16571 2.17188 2.17483 2.18107 2.18987 2.19835 2.21222 2.21503 2.22376 2.22620 2.22948 2.23939 2.24873 2.25550 2.26436 2.26576 2.27530 2.27891 2.28307 2.28546 2.29005 2.30291 2.31386 2.31667 2.32261 2.32967 2.33624 2.34505 2.35068 2.35622 2.36152 2.36529 2.37162 2.37529 2.37916 2.38797 2.39672 2.40429 2.40844 2.41253 2.42763 2.43083 2.43619 2.44240 2.45056 2.45283 2.45845 2.46117 2.46382 2.47353 2.49030 2.49081 2.50554 2.50987 2.51249 2.52526 2.53203 2.53408 2.54020 2.54470 2.55105 2.55396 2.55738 2.56115 2.56666 2.57331 2.57924 2.58897 2.59118 2.60427 2.61124 2.61469 2.62662 2.63137 2.63595 2.64532 2.65164 2.65991 2.67423 2.67636 2.67923 2.68906 2.69314 2.69468 2.69888 2.70461 2.71524 2.72621 2.72866 2.73329 2.73809 2.74029 2.74612 2.75468 2.76073 2.77775 2.78281 2.78324 2.79089 2.80428 2.80556 2.81587 2.81924 2.83011 2.83196 2.83972 2.84438 2.84881 2.85537 2.86598 2.87173 2.87424 2.88674 2.89425 2.90232 2.90674 2.91554 2.91825 2.92266 2.92712 2.93235 2.93437 2.94416 2.95074 2.95851 2.96284 2.96917 2.97593 2.99003 2.99550 2.99790 3.00169 3.00540 3.01734 3.03260 3.03553 3.04732 3.05428 3.05625 3.05936 3.06725 3.06951 3.07814 3.08135 3.08512 3.09869 3.10306 3.11056 3.11308 3.12675 3.13053 3.13961 3.14078 3.14478 3.15401 3.15809 3.15995 3.16636 3.16997 3.17471 3.18017 3.18929 3.19196 3.19774 3.20513 3.20998 3.22097 3.23195 3.24340 3.24484 3.25256 3.26140 3.27243 3.27695 3.28382 3.29009 3.29663 3.30321 3.30865 3.31320 3.32146 3.32945 3.33054 3.33682 3.34289 3.34380 3.35032 3.35158 3.36336 3.37035 3.37370 3.37821 3.38500 3.38932 3.39360 3.40498 3.40756 3.41154 3.41780 3.42589 3.42733 3.43368 3.44346 3.45159 3.46083 3.46483 3.47195 3.47767 3.48583 3.49037 3.50313 3.50362 3.51503 3.52218 3.52706 3.53713 3.54353 3.54566 3.54728 3.55614 3.56467 3.57386 3.57790 3.58238 3.58396 3.59067 3.59409 3.60689 3.61191 3.61741 3.62354 3.62948 3.63535 3.63992 3.64530 3.65735 3.66956 3.67304 3.67709 3.68085 3.68786 3.70526 3.70761 3.71678 3.71895 3.72353 3.73447 3.74736 3.75518 3.75811 3.77057 3.78430 3.79889 3.80365 3.82212 3.83456 3.84675 3.84970 3.85389 3.87697 3.88589 3.89682 3.91032 3.92725 3.93727 3.94986 3.95776 3.96351 3.97034 3.97418 3.98681 3.99362 4.01083 4.02480 4.02975 4.03426 4.03785 4.05248 4.06372 4.06633 4.08218 4.08915 4.09235 4.09811 4.10392 4.12864 4.13448 4.15565 4.16791 4.17955 4.18802 4.20526 4.21085 4.21465 4.22770 4.24121 4.24792 4.25996 4.27017 4.27946 4.28907 4.28979 4.30886 4.31962 4.32674 4.33400 4.34474 4.35855 4.35929 4.37029 4.38302 4.38909 4.39498 4.40238 4.41145 4.41758 4.43045 4.43772 4.44615 4.45297 4.47528 4.48887 4.51117 4.52312 4.54128 4.54696 4.55789 4.56210 4.57345 4.58872 4.60222 4.61719 4.63698 4.64364 4.65588 4.66369 4.68144 4.69822 4.70982 4.72902 4.74525 4.78739 4.79332 4.80063 4.80374 4.83150 4.85138 4.86815 4.88594 4.89892 4.93092 4.94607 5.00284 5.00932 5.03208 5.07076 5.09040 5.09483 5.11452 5.15082 5.16873 5.20238 5.22349 5.25086 5.25652 5.27576 5.28630 5.30028 5.30651 5.32167 5.33258 5.34275 5.37488 5.40583 5.42595 5.45596 5.46865 5.48850 5.52857 5.53542 5.55602 5.58583 5.59660 5.60213 5.62430 5.64526 5.66222 5.72826 5.74505 5.75632 5.77311 5.79436 5.81451 5.84569 5.88849 5.90507 5.91162 5.93026 6.00902 6.03399 6.05845 6.13093 6.15578 6.15883 6.17765 6.18752 6.23823 6.25944 6.32688 6.41430 6.47045 6.49663 6.50097 6.54306 6.62324 6.67148 6.67935 6.74023 6.75864 6.78706 6.79361 6.85437 6.86883 6.91913 6.93037 6.94174 6.96215 7.01680 7.02409 7.02862 7.07567 7.12178 7.13941 7.27843 7.30685 7.32240 7.33520 7.35373 7.40498 7.46294 7.60191 7.89399 22.40700 22.42823 22.43789 22.45992 22.49527 22.54157 22.61107 22.69157 22.77760 22.78683 22.84421 22.93067 23.05581 23.08731 23.44322 23.52913 23.56296 23.63287 32.50099 32.65262 32.91882 44.02819 44.25977 44.31720 44.35651 44.43337 105.75524 1-A. 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 43 44 45 46 47 48 49 50 C C C C C C C O N O C H H C C C C H H C H H H H H H H Pd C O O C H H H H N C C H H H H H H O C H H H -0.153365 -0.252043 -0.287869 0.576780 -0.265347 -0.233014 0.411951 -0.646248 -0.343045 -0.324207 0.035107 0.064736 0.064994 0.724818 -0.233468 -0.277200 -0.062277 0.066137 0.078780 -0.094956 0.065941 0.095313 0.037634 0.032006 0.046848 0.060943 0.356070 0.391420 0.827023 -0.597939 -0.634020 -0.252289 0.100399 0.096328 0.085361 0.078085 -0.551449 0.440094 -0.063349 0.136246 0.136381 0.134861 0.104767 0.123823 0.116921 -0.476165 0.006716 0.090466 0.080642 0.080659 -0.00000 -3.6940 -8.1285 -1.2110 9.0103 -95.6473 -179.3373 -157.2048 16.8443 0.9504 7.7866 48.4158 -35.2741 -13.1417 16.8443 0.9504 7.7866 -226.3136 -174.8840 -32.1655 -8.1706 -117.5996 -117.0943 -43.8507 -47.2605 47.7055 -6.1307 -3426.7249 -4902.7588 -2320.9130 229.2032 75.1295 93.6347 -31.1638 25.9594 -71.4503 -1581.1143 -1174.5462 -1117.5915 154.4020 -27.2677 20.1811 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODE05 ERICK_004 2024-02-07T00:00:00.000 0 Tm_OMe_CH_TS 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1314.2777332 RMSD=5.563e-09 Dipole=-1.4533411,-3.1979999,-0.4764296 Quadrupole=35.9959964,-26.2254697,-9.7705267,12.5233216,0.7065972,5.789157 PG=C01 [X(C18H24N2O5Pd1)] 0 1.632485 0.917694 0.140479 0 1.128824 -0.408737 0.192079 0 1.900559 -1.470698 -0.314311 0 3.176141 -1.256014 -0.844557 0 3.678913 0.052307 -0.878935 0 2.909078 1.11189 -0.394153 0 -0.305777 2.310383 -0.551522 0 -0.548654 3.433111 -0.988097 0 -0.9107 1.171023 -0.973234 0 -1.966581 1.391799 -1.857854 0 -1.713331 0.750419 -3.084126 0 -1.580555 -0.339794 -2.953308 0 -0.818809 1.15715 -3.586765 0 0.7615 2.078083 0.551672 0 1.517304 3.391968 0.795271 0 0.043265 1.899351 1.910637 0 0.612261 4.250926 1.687865 0 1.791997 3.892538 -0.143202 0 2.454211 3.153645 1.32298 0 -0.457979 3.297513 2.242972 0 0.789296 1.562367 2.650955 0 -0.756513 1.14299 1.894673 0 1.193648 4.720891 2.495483 0 0.152689 5.070945 1.119032 0 -0.642164 3.430294 3.319008 0 -1.423303 3.471962 1.741771 0 0.622311 -0.82289 1.354493 0 -0.939672 -0.649046 -0.070737 0 -0.350621 -2.505023 2.06919 0 0.402971 -1.561723 2.455115 0 -0.97317 -2.497557 0.969362 0 -0.482327 -3.701042 2.956477 0 0.454373 -4.274347 2.918176 0 -0.622876 -3.388468 3.998109 0 -1.306468 -4.349716 2.644195 0 -2.593036 0.923733 -3.717668 0 -2.963809 -0.958655 -0.524099 0 -4.072346 -1.141597 -0.80763 0 -5.444225 -1.359128 -1.164107 0 -5.605762 -2.415195 -1.413595 0 -6.098131 -1.088522 -0.325702 0 -5.707444 -0.743259 -2.03328 0 1.529307 -2.498957 -0.263481 0 3.326359 2.119477 -0.459047 0 4.670198 0.257675 -1.286518 0 3.843034 -2.343035 -1.290242 0 5.134309 -2.154672 -1.827515 0 5.498637 -3.143558 -2.125926 0 5.119497 -1.501223 -2.714428 0 5.829983 -1.730702 -1.08571