Gaussian 09 12-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 36 (5D, 7F) 6-311+G(d,p) RB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=ethanol) nosymm scf=maxcyc=512 222.17729999999997 1 1 AuxInfo=1/0/N:25,26,21,13,14,3,4,15,17,5,7,1,12,2,19,9,24,36/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV: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/rA:36nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCHHNCCHHHHHHHHHO/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;s21;s21;s19;s24;s24;s25;s25;s26;s26;s15;s21;s26;s25;s1;s9s21;/rC:-.0702,-.3967,1.3012;.0286,-1.6703,.665;.5093,-1.8882,-.6575;-.3433,-2.8123,1.4217;.5575,-3.155,-1.194;.9005,-1.0614,-1.2372;-.3186,-4.0879,.8863;-.6841,-2.6779,2.4444;.1274,-4.2695,-.4378;.9427,-3.3287,-2.193;-.6316,-4.9295,1.4911;-.0993,.898,.7786;.0253,1.9985,1.6918;-.2858,1.2333,-.604;.0537,3.2983,1.2716;.1311,1.7849,2.7517;-.2778,2.5287,-1.0379;-.5,.4514,-1.3217;-.0751,3.6181,-.1218;-.4572,2.7287,-2.0858;-.1879,-6.6449,-.3624;-1.2424,-6.5949,-.0716;.438,-6.803,.5221;-.0343,4.8903,-.5534;-.1527,5.2045,-1.9825;.1171,5.9985,.3973;-1.1379,4.9181,-2.3658;.6213,4.6878,-2.5578;-.7081,6.0093,1.1164;1.0651,5.919,.9394;.1743,4.0855,2.0036;-.0387,-7.4597,-1.0702;.1099,6.9387,-.1505;-.0261,6.2766,-2.1203;-.1403,-.4484,2.3873;.2067,-5.4543,-1.0613; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5041.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=ethano 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=4,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=4/2 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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 12 1 1 14 12 12 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 0 1 1 2 0 0 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 36 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= 504 RedAO= T EigKep= 1.14D-06 NBF= 504 NBsUse= 500 1.00D-06 EigRej= 8.08D-07 NBFU= 500 Grimme-D3 -0.0298813636 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Ethanol 24.852000 1.852593 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 0 222.17729999999997 AuxInfo=1/0/N:25,26,21,13,14,3,4,15,17,5,7,1,12,2,19,9,24,36/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV: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/rA:36nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCHHNCCHHHHHHHHHO/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;s21;s21;s19;s24;s24;s25;s25;s26;s26;s15;s21;s26;s25;s1;s9s21;/rC:-.0702,-.3967,1.3012;.0286,-1.6703,.665;.5093,-1.8882,-.6575;-.3433,-2.8123,1.4217;.5575,-3.155,-1.194;.9005,-1.0614,-1.2372;-.3186,-4.0879,.8863;-.6841,-2.6779,2.4443;.1274,-4.2695,-.4378;.9427,-3.3287,-2.193;-.6316,-4.9295,1.4911;-.0993,.898,.7786;.0253,1.9985,1.6918;-.2858,1.2333,-.604;.0537,3.2983,1.2716;.1311,1.7849,2.7517;-.2778,2.5287,-1.0379;-.5,.4514,-1.3217;-.0751,3.6181,-.1218;-.4572,2.7286,-2.0858;-.1879,-6.6449,-.3624;-1.2424,-6.5949,-.0716;.438,-6.803,.5221;-.0343,4.8903,-.5534;-.1527,5.2045,-1.9825;.1171,5.9985,.3973;-1.1379,4.9181,-2.3658;.6213,4.6878,-2.5578;-.7081,6.0093,1.1164;1.0651,5.919,.9393;.1743,4.0855,2.0036;-.0387,-7.4597,-1.0702;.1099,6.9387,-.1505;-.0261,6.2766,-2.1203;-.1403,-.4483,2.3873;.2067,-5.4543,-1.0613; 0.000000 1.427147 0.000000 2.529290 1.423954 0.000000 2.434037 1.419538 2.429837 0.000000 3.772058 2.437157 1.376535 2.787551 0.000000 2.797750 2.179237 1.082854 3.417913 2.121964 0.000000 3.722723 2.452334 2.811974 1.383541 2.442361 3.892875 0.000000 2.624422 2.165474 3.416074 1.086314 3.873826 4.321732 2.132872 0.000000 4.249923 2.825151 2.421657 2.408850 1.413746 3.395314 1.408968 3.390962 0.000000 4.672482 3.428369 2.149491 3.871207 1.084711 2.460873 3.413087 4.957310 2.151828 0.000000 4.571437 3.426479 3.894602 2.137858 3.431094 4.975240 1.082684 2.445671 2.175451 4.314363 0.000000 1.396474 2.574000 3.193095 3.773534 4.555126 2.983618 4.991814 3.987937 5.313525 5.270737 5.894993 0.000000 2.428675 3.809805 4.567325 4.832473 5.930415 4.325275 6.149032 4.789352 6.620658 6.656748 6.961975 1.435519 0.000000 2.516539 3.184344 3.221641 4.524776 4.507385 2.659652 5.525985 4.974762 5.520750 4.984552 6.518390 1.434776 2.439884 0.000000 3.697151 5.005568 5.552396 6.125342 6.926618 5.100768 7.405543 6.134684 7.758765 7.530629 8.259224 2.455191 1.366347 2.810196 0.000000 2.627523 4.037794 5.025759 4.809248 6.336675 4.960329 6.178309 4.547046 6.843163 7.159464 6.874199 2.175592 1.086368 3.426206 2.118280 0.000000 3.751275 4.541501 4.502596 5.880480 5.746883 3.783756 6.890760 6.276885 6.836602 6.093663 7.883270 2.447534 2.797187 1.366151 2.456781 3.883489 0.000000 2.789924 2.954328 2.633196 4.266454 3.760436 2.063245 5.051038 4.899959 4.843706 4.138782 6.073207 2.184283 3.427955 1.082770 3.890575 4.332386 2.108328 0.000000 4.259464 5.347595 5.563075 6.618472 6.886538 4.908481 7.775382 6.826049 7.896452 7.320039 8.716221 2.865318 2.433597 2.442129 1.435406 3.414698 1.437706 3.412924 0.000000 4.624847 5.210925 4.928464 6.558789 6.036777 4.114374 7.437551 7.057217 7.213270 6.217929 8.454141 3.418177 3.877690 2.112175 3.443486 4.963718 1.081822 2.402395 2.189601 0.000000 6.466949 5.084137 4.816514 4.230297 3.664155 5.755403 2.848626 4.884778 2.397421 3.953016 2.564140 7.629168 8.886668 7.882465 10.079414 8.992270 9.198821 7.167609 10.266363 9.534428 0.000000 6.455732 5.138995 5.056153 4.164828 4.041303 6.047311 2.838342 4.688752 2.723645 4.465807 2.364012 7.627082 8.863553 7.904363 10.067711 8.948666 9.225169 7.194736 10.279561 9.570888 1.095061 0.000000 6.473464 5.150909 5.054801 4.164707 4.033158 6.022791 2.841980 4.687260 2.726972 4.438102 2.364893 7.723916 8.888415 8.146960 10.136292 8.877896 9.488158 7.543535 10.453479 9.922386 1.095015 1.794322 0.000000 5.602980 6.673142 6.801145 7.957867 8.092510 6.063402 9.097339 8.166201 9.161976 8.437739 10.048227 4.209191 3.661619 3.666047 2.423412 4.538157 2.423118 4.528964 1.344118 2.683310 11.537820 11.558649 11.752146 0.000000 6.493291 7.369217 7.245741 8.711741 8.426622 6.397378 9.726529 9.056024 9.603158 8.605786 10.723532 5.115908 4.879672 4.205782 3.776976 5.846997 2.840424 4.811361 2.446450 2.496642 11.959658 12.002693 12.280096 1.468056 0.000000 6.461438 7.673994 7.966609 8.882110 9.301232 7.288847 10.107579 8.950520 10.301866 9.715314 11.008115 5.119312 4.205271 4.885896 2.838925 4.826775 3.775605 5.840035 2.443942 4.145780 12.669829 12.675218 12.806065 1.467881 2.523255 0.000000 6.544734 7.345294 7.208140 8.644964 8.332010 6.417395 9.610097 9.002342 9.472535 8.506920 10.588085 5.208342 5.132410 4.172266 4.156260 6.133231 2.865731 4.631217 2.802727 2.309820 11.773587 11.739775 12.173966 2.122209 1.095248 3.221393 0.000000 6.420443 7.152857 6.845991 8.545097 7.960770 5.905533 9.474023 8.998836 9.217953 8.031196 10.509829 5.100340 5.064328 4.071103 4.113084 6.071130 2.789337 4.553259 2.750196 2.285661 11.571668 11.702716 11.897742 2.118666 1.094132 3.271860 1.784589 0.000000 6.440288 7.728055 8.185332 8.834426 9.535407 7.623738 10.107259 8.788114 10.429108 10.043640 10.945496 5.158497 4.117709 5.093921 2.820279 4.606949 4.115878 6.072694 2.766179 4.591225 12.750874 12.671286 12.877111 2.119932 3.249507 1.094632 3.674401 4.124759 0.000000 6.427080 7.664676 7.988210 8.857327 9.335223 7.313700 10.102186 8.901178 10.323777 9.764517 10.994247 5.156768 4.125272 5.114922 2.828674 4.609522 4.148116 6.120159 2.778550 4.652656 12.693104 12.764934 12.744212 2.120134 3.245140 1.094906 4.096264 3.734053 1.784349 0.000000 4.543426 5.911206 6.548214 6.941632 7.924404 6.125389 8.264048 6.831840 8.704470 8.554041 9.065445 3.425744 2.115402 3.891804 1.081695 2.419522 3.446535 4.971818 2.190454 4.354666 10.994060 10.971936 10.991913 2.688788 4.153137 2.498635 4.637592 4.622725 2.294984 2.299571 0.000000 7.450607 6.044228 5.613582 5.282107 4.347556 6.469036 3.908437 5.969491 3.256582 4.391965 3.648822 8.559969 9.853474 8.709021 11.010341 10.004989 9.991328 7.928554 11.118375 10.247418 1.089616 1.787245 1.787192 12.360895 12.697559 13.538891 12.493855 12.256043 13.661754 13.573756 11.949291 0.000000 7.479791 8.647929 8.850491 9.887335 10.157380 8.112185 11.083456 9.992096 11.211853 10.501640 12.004134 6.115307 5.273223 5.737053 3.908699 5.914778 4.515076 6.620323 3.325901 4.668143 13.588470 13.601195 13.761997 2.092559 2.536303 1.088153 3.247743 3.335213 1.771391 1.771985 3.575626 14.428532 0.000000 7.499424 8.421072 8.312087 9.759865 9.494955 7.448812 10.795694 10.072340 10.680532 9.654283 11.789252 6.110516 5.730409 5.272729 4.514631 6.628502 3.909207 5.898745 3.326313 3.574206 13.041490 13.090140 13.351855 2.092155 1.088305 2.537005 1.772577 1.770552 3.318577 3.268071 4.674213 13.776407 2.082618 0.000000 1.089561 2.118514 3.430193 2.561659 4.542947 3.820421 3.940912 2.295618 4.759610 5.517979 4.596250 2.098161 2.549119 3.434633 3.914030 2.279017 4.540184 3.833488 4.778640 5.495652 6.779380 6.711231 6.647890 6.095933 7.144931 6.751883 7.237796 7.170361 6.605950 6.640208 4.560877 7.818202 7.814793 8.096696 0.000000 5.589095 4.162979 3.601621 3.667117 2.329688 4.450840 2.436443 4.559786 1.341227 2.518103 2.737316 6.620463 7.947141 6.721298 9.059470 8.182396 7.997731 5.953549 9.125251 8.273537 1.435793 2.092932 2.092691 10.359943 10.704596 11.545669 10.540209 10.260304 11.704414 11.579796 10.020102 2.020382 12.426817 11.780922 6.088757 0.000000 1.6027429 0.1367912 0.1273264 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= 509 509 509 509 509 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -750.202622910535 -750.367137151509 -0.164514240975 -750.518356624498 -0.151219472989 -750.362694613009 0.155662011488 -750.547200130660 -0.184505517650 -750.561270287586 -0.014070156926 -750.561540629474 -0.000270341888 -750.561546671812 -0.000006042338 -750.561548022850 -0.000001351038 -750.561548100446 -0.000000077596 -750.561548108688 -0.000000008242 -750.561548109262 -0.000000000574 -750.561548109452 -0.000000000190 -750.561548109431 0.000000000021 -750.561548109380 0.000000000051 -750.561548109 15 7.470222024088e+02 -4.080026654789e+03 1.405812041532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1099414 IEndB= 1099414 NGot= 5502926848 MDV= 5502363609 LenX= 5502363609 LenY= 5502090603 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. PT1983.700S 2024-07-12T08:50:37.000 -10.23769 -10.22268 -10.22252 -10.21959 -10.21774 -10.21768 -10.21762 -10.21561 -10.21298 -10.20800 -10.20546 -10.20347 -10.20199 -1.10533 -1.00079 -0.90130 -0.88541 -0.82838 -0.79379 -0.79131 -0.78204 -0.75198 -0.74689 -0.71729 -0.66750 -0.65129 -0.63665 -0.62081 -0.59982 -0.56540 -0.55876 -0.53441 -0.52986 -0.50857 -0.49852 -0.49337 -0.49017 -0.47447 -0.47235 -0.46122 -0.45643 -0.44882 -0.44225 -0.43302 -0.42827 -0.42107 -0.41751 -0.40833 -0.40644 -0.40342 -0.38654 -0.36980 -0.36633 -0.35624 -0.34009 -0.29723 -0.29185 -0.28350 -0.23671 -0.13446 -0.04399 -0.04057 -0.03726 -0.00743 0.00138 0.00984 0.01050 0.01406 0.01915 0.02674 0.02907 0.03022 0.03531 0.03871 0.04171 0.04480 0.05090 0.05354 0.05725 0.06130 0.06687 0.07245 0.07548 0.07862 0.08388 0.09057 0.09392 0.09673 0.09964 0.10237 0.10831 0.11328 0.11721 0.12133 0.12320 0.12777 0.13026 0.13338 0.13535 0.14129 0.14215 0.14443 0.14555 0.14913 0.15323 0.15393 0.15624 0.16503 0.16937 0.17234 0.17424 0.18303 0.18434 0.18675 0.19157 0.19255 0.19367 0.19693 0.20060 0.20183 0.20668 0.20827 0.21132 0.21486 0.21819 0.22016 0.22429 0.22840 0.23003 0.23232 0.23401 0.23706 0.24124 0.24700 0.24938 0.25012 0.25181 0.25474 0.26263 0.26549 0.27003 0.27169 0.27551 0.27889 0.28071 0.28758 0.29383 0.29816 0.29854 0.30463 0.30641 0.31389 0.32045 0.32203 0.32333 0.33073 0.33477 0.34383 0.34802 0.35344 0.37114 0.37831 0.39042 0.40264 0.40977 0.42437 0.42873 0.43306 0.44001 0.44223 0.45569 0.46909 0.48277 0.48893 0.49860 0.50055 0.50340 0.50619 0.51773 0.52433 0.52805 0.53312 0.53581 0.54029 0.55550 0.55992 0.56866 0.56964 0.57692 0.58379 0.59173 0.59826 0.60209 0.60543 0.61134 0.61638 0.62211 0.62530 0.62894 0.63892 0.64657 0.64955 0.65484 0.66004 0.66458 0.67017 0.67519 0.68099 0.68334 0.68993 0.69301 0.69487 0.71079 0.71318 0.71834 0.72509 0.72907 0.73173 0.73232 0.74541 0.75205 0.75378 0.76963 0.77897 0.79127 0.81263 0.82057 0.83069 0.83333 0.83840 0.84823 0.85139 0.86268 0.86337 0.87212 0.87658 0.88289 0.89084 0.89917 0.90893 0.92359 0.93326 0.94391 0.94925 0.95907 0.96677 0.97128 0.99090 0.99534 0.99968 1.00334 1.01025 1.01614 1.02566 1.03255 1.04137 1.04436 1.06250 1.06686 1.07622 1.09194 1.10208 1.12108 1.12714 1.13131 1.14403 1.16828 1.21706 1.25051 1.26208 1.27035 1.27314 1.29170 1.32462 1.36557 1.37131 1.37598 1.40890 1.42149 1.42731 1.43020 1.43528 1.44788 1.45649 1.46503 1.46991 1.48519 1.49835 1.50655 1.51559 1.51739 1.52087 1.52734 1.52907 1.53653 1.54464 1.54744 1.55366 1.55918 1.56612 1.57737 1.58450 1.59248 1.61015 1.62507 1.63674 1.64679 1.65985 1.66360 1.68027 1.68159 1.68700 1.69794 1.70276 1.70846 1.71499 1.72070 1.74457 1.75065 1.76029 1.76618 1.77044 1.78087 1.79848 1.80879 1.82673 1.83820 1.85103 1.86520 1.87100 1.87676 1.88613 1.89252 1.91097 1.91843 1.93281 1.93631 1.94508 1.95377 1.96188 1.97865 1.99036 2.00311 2.00495 2.01737 2.03077 2.03334 2.05432 2.06135 2.07019 2.07978 2.08751 2.10164 2.12721 2.14349 2.14701 2.15541 2.17694 2.19135 2.21098 2.21570 2.24432 2.26112 2.28364 2.29921 2.31327 2.33501 2.36271 2.38151 2.38882 2.39994 2.40237 2.41410 2.42950 2.44536 2.45489 2.46373 2.46480 2.46691 2.47608 2.48773 2.50903 2.52977 2.53545 2.55309 2.56635 2.58396 2.59456 2.60508 2.62539 2.63092 2.63364 2.65155 2.65948 2.66943 2.68194 2.68543 2.68727 2.70427 2.70978 2.71404 2.72140 2.73000 2.73513 2.74948 2.76231 2.76640 2.78281 2.79640 2.80278 2.80498 2.81204 2.82030 2.83208 2.85645 2.87562 2.89481 2.90811 2.90919 2.91913 2.92493 2.92935 2.94992 2.97924 3.01657 3.04747 3.05631 3.06859 3.08317 3.09460 3.11013 3.14060 3.16042 3.20077 3.22605 3.24157 3.27559 3.30636 3.33155 3.36878 3.39123 3.44053 3.48178 3.49691 3.50233 3.52744 3.55150 3.59647 3.63526 3.64996 3.65994 3.66565 3.69661 3.76139 3.77948 3.79198 3.81520 3.83223 3.94618 3.95338 3.97682 3.99374 4.05878 4.09152 4.13004 4.14340 4.14800 4.19581 4.22369 4.58307 4.77468 4.80326 4.85258 4.99216 5.04545 5.35890 5.76891 23.57476 23.68077 23.84414 23.85995 23.88496 23.88972 23.89337 23.90960 23.93022 23.94375 23.96786 24.05776 24.09374 24.12184 24.15422 24.17362 35.57373 49.93186 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 C C C C C H C H C H H C C C C H C H C H C H H N C C H H H H H H H H H O 0.386409 0.989946 -0.505654 -0.488271 -0.377873 0.169116 0.333372 0.163830 -0.522532 0.159473 0.165783 0.607211 -0.377043 -0.553510 0.060260 0.162751 -0.251311 0.169684 -0.413122 0.164845 -0.254385 0.173085 0.174187 0.019823 -0.303050 -0.292191 0.185173 0.180113 0.181835 0.181287 0.164047 0.179745 0.174468 0.174845 0.181442 -0.163786 1.00000 -0.7213 5.2831 0.9728 5.4201 -109.1010 10.3629 -86.5534 4.3622 -1.1315 -12.4867 -47.3372 72.1267 -24.7896 4.3622 -1.1315 -12.4867 5.3391 83.3325 7.5177 -22.9856 -2.4375 -4.2018 -0.2353 31.6117 -6.6913 11.1603 -192.8313 -5175.3826 -826.7814 32.2548 24.4961 199.0053 -262.9442 12.7633 -15.4636 -1670.3533 -188.2640 -1569.6811 10.1080 13.5499 9.6004 GINC-KIMIK2174 EGARCIAP 2024-07-12T00:00:00.000 0 Single point 1 1 Version=EM64L-G09RevD.01 HF=-750.5615481 RMSD=4.429e-09 Dipole=-0.2527148,2.0754329,0.4089224 Quadrupole=-35.1940141,53.6244563,-18.4304422,3.2431987,-0.8412761,-9.2835577 PG=C01 [X(C16H18N1O1)] 0 -0.070206 -0.396673 1.30121 0 0.028591 -1.670328 0.664978 0 0.509346 -1.888233 -0.657534 0 -0.343343 -2.812335 1.421664 0 0.557497 -3.155031 -1.19396 0 0.900473 -1.061414 -1.237157 0 -0.318593 -4.087853 0.886289 0 -0.684109 -2.67789 2.444347 0 0.12743 -4.26947 -0.437822 0 0.942739 -3.328686 -2.192975 0 -0.631564 -4.929536 1.491123 0 -0.09935 0.89798 0.778558 0 0.025252 1.99848 1.691843 0 -0.285769 1.233288 -0.603975 0 0.053693 3.298283 1.271595 0 0.131076 1.784913 2.751742 0 -0.277791 2.528682 -1.037865 0 -0.499967 0.451397 -1.321719 0 -0.075093 3.618056 -0.1218 0 -0.45722 2.728646 -2.085796 0 -0.187895 -6.644867 -0.362417 0 -1.242441 -6.594884 -0.071567 0 0.438003 -6.802951 0.522071 0 -0.034292 4.89035 -0.553373 0 -0.152726 5.204497 -1.982524 0 0.11711 5.998485 0.397305 0 -1.137911 4.918053 -2.365838 0 0.621312 4.687776 -2.557841 0 -0.708148 6.009275 1.116368 0 1.065101 5.918982 0.939349 0 0.174282 4.085465 2.003625 0 -0.038718 -7.459733 -1.070232 0 0.109878 6.938686 -0.15046 0 -0.02609 6.276587 -2.120342 0 -0.140287 -0.448347 2.387286 0 0.206672 -5.454328 -1.061298