Gaussian 09 11-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 46 46 (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=generic,read) nosymm scf=maxcyc=512 334.26229999999987 0 1 AuxInfo=1/0/N:41,28,5,35,4,36,6,34,3,37,13,15,12,16,23,14,11,7,33,2,32,21,25,1,24,26,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,20.3,21.3,23.3,25.1,26.1/rA:46nCC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHHCHC2N1C3O1OCHHHC3C3C3C3C3C3HHHCHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s6;s4;s3;s1;s11;s12;s13;s14;s11s15;s16;s15;s13;s12;s1;s21;s21;s23;s21;s25;s25;s27;s28;s28;s28;s1;s7s32;s33;s34;s35;s32s36;s37;s36;s34;s14;s41;s41;s41;s5;s35;/rC:.0684,-.264,.1908;-.9167,-1.1471,.9757;-1.5939,-.8542,2.1526;-2.4477,-1.82,2.6989;-2.6176,-3.0574,2.0668;-1.9406,-3.35,.8799;-1.0881,-2.387,.3374;-2.0751,-4.3103,.3896;-2.985,-1.6046,3.6181;-1.4788,.1112,2.6385;-.6003,1.0602,-.2073;-1.2124,1.2069,-1.4595;-1.8756,2.3837,-1.8019;-1.9579,3.4614,-.9108;-1.351,3.3127,.3408;-.6913,2.1341,.6913;-.239,2.0774,1.6759;-1.392,4.1293,1.0579;-2.333,2.4664,-2.7853;-1.1661,.3968,-2.1789;1.3218,.0035,1.1209;.961,.2728,2.1169;2.14,-1.2017,1.284;2.7942,-2.1488,1.4291;2.219,1.1592,.6389;2.6894,1.2702,-.4698;2.4056,2.0349,1.6356;3.1949,3.1993,1.3008;4.1894,2.8977,.9644;3.2552,3.7807,2.2197;2.697,3.7683,.5118;.4139,-1.1793,-.9921;-.2673,-2.4068,-.8768;-.107,-3.4059,-1.8374;.7406,-3.1663,-2.9211;1.4135,-1.9452,-3.0392;1.2543,-.9423,-2.0752;1.781,-.0006,-2.1634;2.0691,-1.7708,-3.8878;-.6326,-4.3523,-1.7442;-2.6959,4.7253,-1.2829;-2.5431,4.9818,-2.3369;-3.7772,4.6082,-1.1319;-2.3702,5.5751,-.6742;-3.284,-3.7968,2.5023;.8775,-3.9336,-3.6782; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-156847.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=generi 1/38=1,40=2/1 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=2203,72=-2,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5/2 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 42 43 44 45 46 12 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 1 12 1 12 14 12 16 16 12 1 1 1 12 12 12 12 12 12 1 1 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 14.0030740 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 1 0 1 0 2 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 46 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= 708 RedAO= T EigKep= 1.18D-06 NBF= 708 NBsUse= 698 1.00D-06 EigRej= 7.89D-07 NBFU= 698 Grimme-D3 -0.0547078766 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection PMMA 3.900000 2.222000 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 0 334.26229999999987 AuxInfo=1/0/N:41,28,5,35,4,36,6,34,3,37,13,15,12,16,23,14,11,7,33,2,32,21,25,1,24,26,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,20.3,21.3,23.3,25.1,26.1/rA:46nCC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHHCHC2N1C3O1OCHHHC3C3C3C3C3C3HHHCHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s6;s4;s3;s1;s11;s12;s13;s14;s11s15;s16;s15;s13;s12;s1;s21;s21;s23;s21;s25;s25;s27;s28;s28;s28;s1;s7s32;s33;s34;s35;s32s36;s37;s36;s34;s14;s41;s41;s41;s5;s35;/rC:.0685,-.264,.1909;-.9167,-1.1471,.9757;-1.5939,-.8542,2.1526;-2.4477,-1.8201,2.6989;-2.6176,-3.0574,2.0668;-1.9406,-3.35,.8799;-1.0882,-2.387,.3374;-2.0751,-4.3103,.3896;-2.985,-1.6046,3.6181;-1.4788,.1112,2.6385;-.6003,1.0602,-.2073;-1.2124,1.2069,-1.4595;-1.8756,2.3837,-1.8019;-1.9579,3.4614,-.9108;-1.351,3.3127,.3408;-.6913,2.1341,.6913;-.239,2.0774,1.6759;-1.392,4.1293,1.0579;-2.333,2.4664,-2.7853;-1.1661,.3968,-2.1789;1.3218,.0035,1.1209;.961,.2728,2.1169;2.14,-1.2017,1.284;2.7942,-2.1488,1.4291;2.219,1.1592,.6389;2.6894,1.2702,-.4697;2.4056,2.0349,1.6356;3.1949,3.1993,1.3008;4.1894,2.8977,.9644;3.2552,3.7807,2.2198;2.697,3.7683,.5118;.4139,-1.1793,-.9921;-.2673,-2.4068,-.8768;-.107,-3.4059,-1.8374;.7406,-3.1663,-2.9211;1.4135,-1.9452,-3.0392;1.2543,-.9423,-2.0752;1.781,-.0006,-2.1634;2.0691,-1.7708,-3.8878;-.6326,-4.3523,-1.7442;-2.696,4.7253,-1.2828;-2.5431,4.9818,-2.3369;-3.7772,4.6082,-1.1319;-2.3702,5.5751,-.6742;-3.284,-3.7968,2.5023;.8775,-3.9336,-3.6782; 0.000000 1.538265 0.000000 2.638175 1.389097 0.000000 3.878446 2.401315 1.400136 0.000000 4.305454 2.780802 2.430998 1.399835 0.000000 3.746217 2.431076 2.822955 2.430335 1.397343 0.000000 2.422051 1.405031 2.429055 2.783226 2.404016 1.395791 0.000000 4.583295 3.419208 3.909534 3.416543 2.162580 1.086580 2.162349 0.000000 4.781866 3.386654 2.155438 1.086280 2.156913 3.410971 3.869479 4.309473 0.000000 2.919918 2.159737 1.086848 2.161472 3.415220 3.909679 3.418884 4.996243 2.484307 0.000000 1.536048 2.524284 3.197043 4.489409 5.118222 4.735890 3.523986 5.601264 5.236531 3.125889 0.000000 2.554989 3.399851 4.176193 5.289658 5.709090 5.173807 4.020027 5.882409 6.068611 4.250361 1.401550 0.000000 3.841964 4.593581 5.118657 6.185108 6.717368 6.330197 5.287381 7.046407 6.820023 5.003900 2.433236 1.393509 0.000000 4.381646 5.087415 5.304820 6.415902 7.197001 7.042890 6.043083 7.880620 6.872410 4.904259 2.846705 2.437143 1.400773 0.000000 3.851024 4.525692 4.550190 5.753995 6.720266 6.710423 5.705793 7.657462 6.131065 3.942814 2.436696 2.773950 2.393586 1.398951 0.000000 2.564899 3.301245 3.446705 4.769775 5.705672 5.627753 4.552293 6.598192 5.273026 2.916215 1.403140 2.399407 2.771376 2.435732 1.395395 0.000000 2.789666 3.368577 3.264520 4.595119 5.672495 5.743322 4.737499 6.769685 4.986938 2.515947 2.170582 3.396489 3.855776 3.400191 2.131892 1.085025 0.000000 4.710216 5.298450 5.106261 6.261159 7.359974 7.501507 6.563089 8.493532 6.478373 4.318718 3.412713 3.861389 3.385185 2.154633 1.087567 2.146213 2.433415 0.000000 4.698925 5.404507 5.996256 6.961555 7.357777 6.886119 5.903990 7.488032 7.615843 5.974509 3.409670 2.144725 1.087740 2.155026 3.384202 3.859013 4.943503 4.291955 0.000000 2.752538 3.520953 4.528717 5.509026 5.662533 4.898436 3.753352 5.438793 6.396732 4.835972 2.155792 1.084322 2.143133 3.409738 3.858114 3.388377 4.306149 4.945609 2.452062 0.000000 1.583485 2.521034 3.209485 4.474806 5.077619 4.684745 3.483712 5.539172 5.231578 3.187128 2.564197 3.811693 4.942788 5.180881 4.324705 2.962514 2.654240 4.938683 5.889142 4.151263 0.000000 2.189665 2.616177 2.792636 4.042017 4.888678 4.803538 3.800056 5.762492 4.620472 2.500190 2.908555 4.288053 5.278189 5.277780 4.212034 2.868314 2.211619 4.640140 6.300354 4.795199 1.092985 0.000000 2.522969 3.072638 3.849269 4.840540 5.166308 4.629195 3.566782 5.313236 5.645811 4.080908 3.853471 4.956481 6.205018 6.584408 5.784131 4.415302 4.070068 6.398841 7.072611 5.047479 1.465784 2.063416 0.000000 3.537670 3.870304 4.631913 5.403474 5.524418 4.915517 4.039924 5.427948 6.203738 4.982824 4.949544 5.971387 7.265616 7.715699 6.942250 5.571011 5.207866 7.554881 8.083893 5.931401 2.625901 3.114099 1.160200 0.000000 2.617499 3.907057 4.569782 5.907402 6.573534 6.139474 4.858403 6.958244 6.602662 4.332506 2.945207 4.022502 4.921643 5.014840 4.179878 3.069701 2.821367 4.694279 5.844224 4.469931 1.540475 2.133718 2.448705 3.449357 0.000000 3.108019 4.575657 5.453089 6.780835 7.302508 6.678677 5.319491 7.387920 7.561301 5.327180 3.306832 4.025935 4.884032 5.156912 4.599327 3.677439 3.718988 5.212109 5.658410 4.306873 2.450578 3.266965 3.080216 3.912296 1.209445 0.000000 3.582515 4.647370 4.960794 6.288500 7.165866 6.961107 5.783145 7.867044 6.799548 4.449151 3.658017 4.832704 5.501441 5.249674 4.173841 3.239152 2.645193 4.375097 6.494936 5.476318 2.359250 2.328830 3.266431 4.206782 1.339752 2.257805 0.000000 4.795972 5.991849 6.331552 7.680323 8.574285 8.333279 7.104913 9.219401 8.163203 5.759315 4.610116 5.568981 6.000126 5.613515 4.647546 4.075384 3.631933 4.686510 6.913088 6.243415 3.708659 3.771052 4.525676 5.364624 2.356349 2.666766 1.446022 0.000000 5.251409 6.514058 6.995336 8.325665 9.111203 8.753157 7.494956 9.567140 8.876047 6.534227 5.262135 6.157429 6.685830 6.451633 5.590792 4.947611 4.559566 5.716391 7.535761 6.694477 4.077307 4.317531 4.594286 5.256434 2.647792 2.637323 2.092133 1.092285 0.000000 5.534610 6.575413 6.708220 8.007563 9.015164 8.924032 7.774904 9.860333 8.360406 6.004317 5.306245 6.334157 6.667107 6.089289 4.996678 4.541214 3.925106 4.802894 7.616169 7.095540 4.383258 4.192783 5.190716 5.999731 3.231875 3.722388 2.027568 1.089134 1.796740 0.000000 4.824147 6.118475 6.517002 7.904507 8.789419 8.503725 7.228172 9.383624 8.414386 5.944349 4.327016 5.072588 5.308422 4.877179 4.077192 3.766129 3.582515 4.141088 6.153639 5.790574 4.054166 4.220053 5.060376 5.988574 2.655581 2.684047 2.086259 1.092738 1.786001 1.796869 0.000000 1.535056 2.375596 3.745103 4.714067 4.698278 3.709418 2.341430 4.231708 5.743399 4.292904 2.580740 2.925324 4.311929 5.212351 5.006974 3.877360 4.260352 5.970371 4.904375 2.527715 2.586129 3.474734 2.856622 3.530925 3.374498 3.383925 4.604603 5.671275 5.891038 6.556733 5.652746 0.000000 2.417476 2.332394 3.653442 4.228915 3.822509 2.602948 1.465754 2.914633 5.313470 4.490601 3.546798 3.780435 5.137252 6.106998 5.947261 4.822720 5.159984 6.908623 5.626557 3.219283 3.510823 4.201376 3.452046 3.841418 4.603908 4.735897 5.760673 6.939570 7.168738 7.764192 6.989154 1.408604 0.000000 3.743802 3.697450 4.964123 5.345282 4.654831 3.278600 2.594371 3.106657 6.425741 5.855423 4.779885 4.758422 6.053808 7.172475 7.171603 6.117792 6.513648 8.173964 6.351220 3.962222 4.734699 5.505486 4.432935 4.546122 5.690597 5.617516 6.926546 8.023688 8.126805 8.911378 8.053016 2.437957 1.395238 0.000000 4.308039 4.691322 6.044692 6.600165 6.014035 4.655163 3.817031 4.494254 7.686355 6.824756 5.198714 5.007531 6.236958 7.433015 7.549324 6.572201 7.041905 8.579423 6.418215 4.108849 5.169473 6.103897 4.847768 4.916951 5.793905 5.430413 7.112498 8.022989 7.985192 9.000685 7.981308 2.788542 2.402505 1.396512 0.000000 3.881833 4.710173 6.098304 6.917379 6.599840 5.346302 4.225529 5.433347 7.986357 6.695571 4.594310 4.396169 5.575667 6.717688 6.834619 5.914980 6.414353 7.845788 5.793365 3.588826 4.594846 5.631142 4.446437 4.681173 4.880030 4.309148 6.219220 6.962354 6.869357 7.989639 6.848448 2.403427 2.777478 2.426909 1.399220 0.000000 2.645986 3.750045 5.098433 6.104675 6.051555 4.973635 3.659931 5.338907 7.129050 5.549675 3.307372 3.329057 4.575242 5.573721 5.543411 4.571954 5.041734 6.522283 4.999223 2.768099 3.333837 4.374516 3.483695 4.013359 3.565599 3.087433 4.894787 5.684711 5.709616 6.690075 5.564533 1.391262 2.428261 2.824721 2.434253 1.400152 0.000000 2.923130 4.294832 5.544905 6.695807 6.825389 5.859192 4.492327 6.321454 7.662404 5.804942 3.259187 3.303629 4.380187 5.247266 5.201769 4.338011 4.810266 6.123799 4.837141 2.973819 3.316315 4.366740 3.668271 4.306661 3.064349 2.304091 4.354973 4.923345 4.897359 5.973618 4.711797 2.151800 3.411864 3.907249 3.417282 2.164093 1.082541 0.000000 4.786274 5.740832 7.123482 7.986761 7.686194 6.426712 5.310416 6.474574 9.050387 7.663067 5.356016 5.052903 6.096867 7.242612 7.444486 6.620882 7.147778 8.441020 6.208764 4.252776 5.366025 6.439008 5.203509 5.379378 5.394322 4.616887 6.715968 7.272595 7.059358 8.338371 7.101616 3.387448 3.863896 3.407776 2.155614 1.086435 2.153114 2.487991 0.000000 4.577082 4.213226 5.324075 5.426567 4.487788 3.098597 2.898760 2.576000 6.468179 6.312426 5.626623 5.596593 6.849973 7.969007 7.975937 6.928800 7.293351 8.964720 7.104281 4.798760 5.567883 6.232095 5.175262 5.164061 6.647366 6.653757 7.838961 8.997112 9.118703 9.847515 9.062031 3.424706 2.161158 1.086568 2.162776 3.414369 3.911286 4.993814 4.307954 0.000000 5.891272 6.538513 6.644313 7.665334 8.473321 8.393949 7.469631 9.210009 8.010598 6.176476 4.356742 3.822465 2.534848 1.510127 2.537816 3.824915 4.669260 2.744954 2.737042 4.677459 6.649471 6.690051 8.068696 9.205928 6.369221 6.449887 6.463803 6.611046 7.469797 6.969713 5.763770 6.679846 7.545210 8.551406 8.761910 8.029151 6.953664 6.569048 8.467058 9.320576 0.000000 6.381877 7.154169 7.423928 8.463652 9.166647 8.951516 7.972976 9.695138 8.890289 7.043489 4.867060 4.097606 2.735310 2.165098 3.372982 4.550629 5.463215 3.684656 2.563615 4.789853 7.188675 7.368186 8.560215 9.670275 6.793026 6.681413 6.996696 7.023850 7.782537 7.471685 6.086601 6.965041 7.867824 8.748561 8.804275 8.008141 7.041515 6.599381 8.323179 9.546034 1.095542 0.000000 6.346440 6.763747 6.737343 7.600313 8.386793 8.411501 7.636951 9.206053 7.860542 6.302535 4.851352 4.272510 3.002239 2.161890 3.119856 4.355196 5.177577 3.273202 3.067005 5.064519 7.230337 7.197314 8.637365 9.767213 7.140432 7.307384 7.246178 7.517514 8.413469 7.834097 6.732234 7.147060 7.848238 8.842739 9.168146 8.574833 7.550722 7.293728 9.081102 9.516000 1.097999 1.764863 0.000000 6.386802 7.072748 7.066056 8.128502 9.060662 9.069603 8.127916 9.946870 8.387480 6.451659 4.871834 4.586791 3.420735 2.166512 2.680975 4.064966 4.722195 2.459211 3.757892 5.525239 6.920713 6.855842 8.372665 9.526479 6.502742 6.646359 6.377802 6.365199 7.271988 6.575760 5.508938 7.312660 8.256797 9.334559 9.546628 8.744382 7.587894 7.109067 9.165014 10.134990 1.094864 1.773813 1.767479 0.000000 5.390917 3.867230 3.411430 2.155354 1.086473 2.153253 3.390550 2.487652 2.477937 4.306897 6.175332 6.709970 7.662069 8.129506 7.678089 6.721397 6.667926 8.275782 8.251682 6.632098 6.128900 5.893239 6.135027 6.388446 7.636572 8.377903 8.193352 9.610682 10.150545 10.012979 9.847111 5.721557 4.738191 5.392538 6.782964 7.496881 7.049664 7.863436 8.578677 5.036966 9.343354 10.051347 9.170251 9.937677 0.000000 5.393515 5.713327 7.041947 7.496101 6.781476 5.390629 4.730860 5.040573 8.577821 7.862172 6.258576 5.976184 7.141990 8.389500 8.580639 7.640054 8.126824 9.622467 7.215598 5.017671 6.223366 7.161323 5.803558 5.739692 6.809866 6.376291 8.136003 9.002176 8.898866 9.997523 8.954710 3.875097 3.389645 2.153181 1.086610 2.156269 3.414619 4.310360 2.478206 2.489232 9.668673 9.642772 10.055440 10.487464 7.452225 0.000000 0.2416379 0.1751091 0.1568616 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= 729 729 729 730 730 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1130.93093885332 -1131.14243772843 -0.211498875116 -1131.40821145660 -0.265773728170 -1130.57832560203 0.829885854570 -1131.46252352098 -0.884197918945 -1131.54835996268 -0.085836441701 -1131.54851458349 -0.000154620808 -1131.54860675252 -0.000092169037 -1131.54861075659 -0.000004004063 -1131.54861115994 -0.000000403356 -1131.54861119632 -0.000000036381 -1131.54861119891 -0.000000002588 -1131.54861119956 -0.000000000649 -1131.54861119962 -0.000000000061 -1131.54861119973 -0.000000000112 -1131.54861119962 0.000000000111 -1131.54861120 16 1.126401114587e+03 -7.420725298907e+03 2.768282947052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1909047 IEndB= 1909047 NGot= 5502926848 MDV= 5501821930 LenX= 5501821930 LenY= 5501280970 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. PT6439.600S 2024-07-11T13:13:53.000 -10.23690 -10.23620 -10.23197 -10.20019 -10.19490 -10.19270 -10.19219 -10.19116 -10.19062 -10.18864 -10.18634 -10.18631 -10.18591 -10.18541 -10.18337 -10.18279 -10.18221 -10.18210 -10.18082 -10.18023 -10.17963 -10.17205 -1.13731 -1.05019 -0.93036 -0.91013 -0.87197 -0.85750 -0.84425 -0.80238 -0.78878 -0.77041 -0.75919 -0.75305 -0.74062 -0.72678 -0.71080 -0.67281 -0.64398 -0.62360 -0.60874 -0.60190 -0.59633 -0.58765 -0.58014 -0.55450 -0.53512 -0.52921 -0.51514 -0.50487 -0.50202 -0.49152 -0.48090 -0.47545 -0.46529 -0.46336 -0.45055 -0.44698 -0.44470 -0.43723 -0.43100 -0.42917 -0.42619 -0.42085 -0.41380 -0.40926 -0.39294 -0.39173 -0.38630 -0.38327 -0.37588 -0.37237 -0.36745 -0.36157 -0.35690 -0.35589 -0.35169 -0.34633 -0.34282 -0.33711 -0.33286 -0.30708 -0.29670 -0.26963 -0.26635 -0.26138 -0.24903 -0.23070 -0.05328 -0.04860 -0.03599 -0.02568 -0.01894 -0.01190 -0.00395 0.00749 0.00787 0.01172 0.01401 0.01689 0.02062 0.02329 0.02468 0.02701 0.03055 0.03913 0.04066 0.04414 0.04482 0.04918 0.05133 0.05359 0.06009 0.06301 0.06636 0.07066 0.07321 0.07423 0.07807 0.08507 0.09122 0.09302 0.09617 0.10147 0.10271 0.10494 0.10778 0.10902 0.11203 0.11425 0.11775 0.12060 0.12677 0.12941 0.13293 0.13457 0.13891 0.14002 0.14326 0.14594 0.14796 0.14839 0.15428 0.15795 0.16038 0.16158 0.16461 0.16627 0.16883 0.17217 0.17325 0.17554 0.17602 0.17960 0.18264 0.18646 0.18736 0.18923 0.19059 0.19626 0.19658 0.19935 0.20252 0.20267 0.20494 0.20785 0.20892 0.21125 0.21371 0.21890 0.22136 0.22371 0.22695 0.23178 0.23309 0.23446 0.23562 0.23862 0.24113 0.24260 0.24552 0.24953 0.25067 0.25247 0.25633 0.25745 0.26059 0.26210 0.26412 0.26639 0.26782 0.27210 0.27323 0.27635 0.27801 0.28251 0.28402 0.28576 0.28796 0.29109 0.29343 0.29768 0.30160 0.30517 0.30693 0.31075 0.31331 0.31588 0.31990 0.32314 0.32563 0.33126 0.33487 0.33996 0.34161 0.34368 0.34694 0.35280 0.35481 0.35652 0.36309 0.37169 0.37239 0.37518 0.37849 0.38171 0.39041 0.39145 0.39997 0.40087 0.40418 0.40917 0.41223 0.41831 0.42975 0.43957 0.44652 0.45658 0.46022 0.46583 0.47073 0.48296 0.48947 0.49975 0.51167 0.51619 0.51965 0.52254 0.52859 0.53974 0.54132 0.54950 0.55000 0.55158 0.56085 0.56411 0.56635 0.56883 0.57411 0.58286 0.59202 0.59502 0.59595 0.60028 0.60358 0.61058 0.61216 0.62079 0.62439 0.62944 0.63106 0.63402 0.63992 0.64175 0.64791 0.65219 0.65448 0.66122 0.66255 0.67206 0.67609 0.67879 0.68093 0.68744 0.69012 0.69580 0.69678 0.70288 0.70556 0.71123 0.71320 0.71373 0.71995 0.72071 0.72561 0.72863 0.73172 0.73705 0.74208 0.74594 0.74959 0.75122 0.75950 0.76355 0.76804 0.77017 0.77596 0.78302 0.78490 0.79422 0.79782 0.80094 0.80248 0.81383 0.81402 0.82521 0.82652 0.82853 0.84015 0.84225 0.84404 0.85295 0.85652 0.86642 0.87426 0.87966 0.88234 0.89348 0.90309 0.91278 0.92061 0.92592 0.92681 0.93468 0.94021 0.94452 0.95304 0.96104 0.96739 0.97485 0.97953 0.99041 0.99901 1.00890 1.01655 1.01774 1.02382 1.02409 1.02967 1.03416 1.04127 1.04875 1.05748 1.06590 1.07176 1.07527 1.07754 1.08060 1.08414 1.08591 1.09275 1.09541 1.11107 1.11622 1.11870 1.12640 1.14281 1.15147 1.15559 1.16162 1.17634 1.18549 1.20388 1.20595 1.22132 1.23892 1.25276 1.25387 1.26904 1.27363 1.30202 1.30737 1.31468 1.32762 1.33011 1.34183 1.35406 1.35757 1.36796 1.37817 1.38697 1.39308 1.40560 1.43629 1.44030 1.45249 1.46102 1.46474 1.46927 1.47843 1.48551 1.49469 1.49627 1.49795 1.50917 1.51618 1.52374 1.52662 1.53221 1.53463 1.54370 1.55523 1.55667 1.56230 1.56495 1.56749 1.57288 1.58159 1.58708 1.58814 1.59794 1.60571 1.61782 1.62201 1.62604 1.63493 1.64694 1.65156 1.65893 1.66332 1.66905 1.67810 1.68640 1.69772 1.70182 1.71289 1.71772 1.72067 1.73155 1.73396 1.73916 1.74110 1.75259 1.75641 1.76294 1.76881 1.77687 1.78855 1.79155 1.80653 1.81334 1.82386 1.83140 1.83775 1.84241 1.84873 1.85147 1.86120 1.87094 1.88161 1.88708 1.89669 1.90526 1.91109 1.91874 1.92369 1.92808 1.93663 1.94226 1.95118 1.95654 1.96355 1.97085 1.97496 1.98565 1.99234 1.99549 1.99692 2.00286 2.01073 2.01127 2.02304 2.02699 2.04892 2.05334 2.06155 2.07050 2.07589 2.08302 2.09192 2.10207 2.11184 2.11664 2.12395 2.13305 2.15004 2.15623 2.16734 2.17626 2.18202 2.19531 2.20879 2.22501 2.23228 2.25970 2.26936 2.28425 2.28583 2.30176 2.32872 2.34178 2.34626 2.36402 2.39296 2.40129 2.41134 2.41400 2.42168 2.42556 2.42898 2.43349 2.43729 2.44947 2.45430 2.48740 2.48951 2.49918 2.51456 2.52457 2.53961 2.54628 2.55545 2.57783 2.58649 2.58864 2.61527 2.62652 2.63592 2.63998 2.64711 2.65967 2.67787 2.69957 2.70070 2.71397 2.71728 2.72338 2.73153 2.73664 2.74376 2.74705 2.75022 2.75405 2.76283 2.76992 2.77180 2.78477 2.78913 2.79191 2.79820 2.80105 2.81269 2.81801 2.83011 2.83558 2.84001 2.84703 2.85236 2.86093 2.86201 2.87290 2.87586 2.87815 2.88221 2.89220 2.89304 2.91254 2.91820 2.93406 2.93656 2.94715 2.95359 2.95617 2.96641 2.97493 2.99251 3.00231 3.01292 3.03283 3.03769 3.04493 3.05791 3.08491 3.08972 3.11554 3.12098 3.13262 3.14878 3.16503 3.17853 3.18624 3.20366 3.22325 3.22347 3.23540 3.25481 3.26930 3.30896 3.31879 3.34946 3.36948 3.38847 3.39925 3.41143 3.43438 3.45742 3.47277 3.51926 3.53524 3.54763 3.55932 3.57319 3.58917 3.60759 3.60852 3.65447 3.66703 3.69117 3.73234 3.74253 3.77274 3.79574 3.81365 3.82044 3.83229 3.90121 3.94045 4.00339 4.01757 4.02760 4.03160 4.03822 4.04287 4.06138 4.09783 4.11509 4.15715 4.17133 4.17573 4.18885 4.24095 4.27669 4.29964 4.38400 4.46768 4.63156 4.67329 4.83664 4.85339 4.86772 5.07558 5.13470 5.26324 5.39289 5.61531 5.88149 23.56660 23.65035 23.74112 23.79689 23.83097 23.88759 23.90840 23.93014 23.96094 23.97315 23.98316 23.98599 23.99993 24.00381 24.06770 24.07595 24.08113 24.08974 24.10047 24.11308 24.17420 24.18068 24.18613 24.36889 35.88422 49.90077 50.01858 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 C C C C C C C H H H C C C C C C H H H H C H C N C O O C H H H C C C C C C H H H C H H H H H 1.676274 0.446535 -0.501089 -0.611578 -0.457394 -0.098151 0.274490 0.134752 0.141016 0.133298 0.405050 -0.490762 -0.661974 0.494091 -0.445086 -0.491357 0.141445 0.128858 0.132342 0.162187 0.373118 0.223321 -0.530970 -0.278821 -0.522106 -0.231735 0.015396 -0.219910 0.174603 0.170659 0.178790 0.549023 0.245048 -0.244333 -0.379904 -0.569704 -0.259648 0.165817 0.139297 0.132745 -0.402258 0.152388 0.174968 0.147521 0.142885 0.140864 0.00000 -3.3797 5.0244 0.5354 6.0790 -162.4313 -139.8491 -147.9353 15.9858 -2.4054 11.6994 -12.3594 10.2228 2.1366 15.9858 -2.4054 11.6994 4.7572 74.9623 -5.2161 -36.2309 67.8073 7.6367 -7.7481 14.2246 -12.8945 51.4083 -3437.2404 -5210.0173 -2483.7824 239.7974 16.0405 236.5166 171.1479 -76.9260 74.1427 -1394.4517 -933.8671 -1299.3353 43.0736 11.4666 26.9338 GINC-KIMIK2202 EGARCIAP 2024-07-11T00:00:00.000 0 Single point 0 1 Version=EM64L-G09RevD.01 HF=-1131.5486112 RMSD=5.263e-09 Dipole=-1.3296956,1.9767689,0.2106482 Quadrupole=-9.1889035,7.6003983,1.5885052,11.8850463,-1.7883901,8.6981907 PG=C01 [X(C24H19N1O2)] 0 0.068451 -0.264041 0.190854 0 -0.916665 -1.147142 0.975671 0 -1.593879 -0.854155 2.152586 0 -2.447674 -1.820051 2.6989 0 -2.617556 -3.057443 2.066809 0 -1.940574 -3.349998 0.879933 0 -1.088155 -2.387037 0.337421 0 -2.075128 -4.310292 0.389641 0 -2.98496 -1.604571 3.618083 0 -1.478794 0.111164 2.638542 0 -0.600282 1.060247 -0.207269 0 -1.212435 1.206875 -1.459511 0 -1.875592 2.383686 -1.801864 0 -1.957921 3.461399 -0.910841 0 -1.351 3.312698 0.340797 0 -0.6913 2.134099 0.691263 0 -0.238982 2.077414 1.675882 0 -1.391974 4.129304 1.057928 0 -2.333021 2.466436 -2.785271 0 -1.166137 0.396836 -2.17885 0 1.321758 0.003498 1.120945 0 0.961031 0.272779 2.116927 0 2.139976 -1.201679 1.284011 0 2.794178 -2.148801 1.429079 0 2.21901 1.159205 0.638925 0 2.689424 1.270198 -0.469745 0 2.405562 2.0349 1.635566 0 3.194909 3.199296 1.300765 0 4.189389 2.897736 0.964375 0 3.255222 3.780705 2.219753 0 2.697044 3.768312 0.511824 0 0.413917 -1.179333 -0.992062 0 -0.267339 -2.406837 -0.876788 0 -0.106995 -3.405907 -1.837433 0 0.74064 -3.166294 -2.921105 0 1.413487 -1.94517 -3.03921 0 1.254275 -0.942281 -2.075212 0 1.780961 -0.000625 -2.163421 0 2.069117 -1.770824 -3.887793 0 -0.632579 -4.352316 -1.74415 0 -2.695953 4.725284 -1.282845 0 -2.543082 4.981782 -2.336909 0 -3.777201 4.608193 -1.131869 0 -2.370215 5.575117 -0.674235 0 -3.284038 -3.796762 2.502278 0 0.877456 -3.933586 -3.678248