Gaussian 09 12-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 36 (5D, 7F) 6-311+G(d,p) UB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=generic,read) nosymm scf=maxcyc=512 222.17729999999997 0 2 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:-.1239,-.4162,1.3594;-.0301,-1.6912,.7078;.504,-1.9027,-.5949;-.4452,-2.8532,1.4082;.5737,-3.1668,-1.155;.9109,-1.0657,-1.1503;-.3818,-4.1263,.8526;-.8413,-2.7422,2.4151;.1218,-4.2934,-.4466;.9943,-3.3149,-2.1454;-.7236,-4.9756,1.4332;-.0735,.9043,.8151;.1128,2.0088,1.6916;-.2534,1.2386,-.5548;.1709,3.3167,1.2469;.2238,1.8155,2.7566;-.2017,2.5453,-1.0112;-.4926,.4585,-1.2687;.0392,3.631,-.1312;-.3709,2.7254,-2.0662;-.2021,-6.6639,-.4202;-1.2698,-6.6145,-.1694;.3763,-6.835,.4971;.1359,4.933,-.5914;-.2071,5.2309,-1.9739;.1542,6.0297,.3653;-1.2575,4.9979,-2.2086;.4296,4.666,-2.6645;-.7574,6.0669,.9817;1.0166,5.9498,1.0374;.3192,4.1039,1.9766;-.0317,-7.4894,-1.1136;.243,6.9741,-.1739;-.04,6.2923,-2.1643;-.2553,-.4634,2.4401;.2294,-5.4891,-1.0976; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2421.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 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= 1.20D-06 NBF= 504 NBsUse= 500 1.00D-06 EigRej= 8.96D-07 NBFU= 500 Grimme-D3 -0.0298498955 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 0 222.17729999999997 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:-.1239,-.4162,1.3594;-.0301,-1.6912,.7078;.504,-1.9027,-.5949;-.4452,-2.8532,1.4082;.5737,-3.1668,-1.155;.9109,-1.0657,-1.1503;-.3818,-4.1263,.8526;-.8412,-2.7422,2.4151;.1218,-4.2934,-.4466;.9943,-3.3149,-2.1454;-.7235,-4.9757,1.4332;-.0734,.9043,.815;.1128,2.0088,1.6916;-.2534,1.2386,-.5548;.1709,3.3167,1.2469;.2238,1.8155,2.7566;-.2017,2.5453,-1.0112;-.4926,.4585,-1.2687;.0392,3.631,-.1312;-.3709,2.7254,-2.0662;-.2021,-6.6639,-.4202;-1.2698,-6.6145,-.1694;.3763,-6.835,.4971;.1359,4.933,-.5914;-.2071,5.2309,-1.9739;.1542,6.0297,.3653;-1.2575,4.9979,-2.2086;.4296,4.666,-2.6645;-.7575,6.0669,.9817;1.0166,5.9498,1.0374;.3192,4.1039,1.9766;-.0317,-7.4894,-1.1136;.243,6.9741,-.1739;-.04,6.2924,-2.1643;-.2553,-.4634,2.4401;.2294,-5.4891,-1.0976; 0.000000 1.434905 0.000000 2.534426 1.423772 0.000000 2.458639 1.418865 2.411797 0.000000 3.791430 2.452017 1.384365 2.776100 0.000000 2.791254 2.174698 1.083811 3.402945 2.127968 0.000000 3.753498 2.464669 2.797131 1.390537 2.421568 3.879381 0.000000 2.653212 2.162683 3.402077 1.087625 3.863673 4.311874 2.137383 0.000000 4.284295 2.850890 2.425561 2.415808 1.405452 3.396436 1.403347 3.394568 0.000000 4.683628 3.439012 2.153744 3.861784 1.086108 2.460882 3.396999 4.949236 2.145813 0.000000 4.599353 3.434352 3.881056 2.140753 3.413732 4.963179 1.084105 2.442605 2.171111 4.302926 0.000000 1.429150 2.598050 3.193878 3.822186 4.568802 2.951682 5.040217 4.055440 5.352221 5.263632 5.947998 0.000000 2.459072 3.831231 4.547699 4.902180 5.924783 4.262182 6.212002 4.899594 6.655120 6.621301 7.039142 1.422338 0.000000 2.533598 3.198064 3.231592 4.542387 4.522375 2.649527 5.547928 5.001245 5.545762 4.982044 6.541402 1.421505 2.402885 0.000000 3.746195 5.040834 5.544902 6.202733 6.925865 5.049737 7.473957 6.252972 7.796453 7.494251 8.342562 2.462918 1.382640 2.782970 0.000000 2.655825 4.069233 5.013608 4.905372 6.344017 4.902772 6.268773 4.692937 6.898552 7.137505 6.983469 2.165222 1.088054 3.394989 2.129687 0.000000 3.794169 4.575153 4.522867 5.920881 5.766292 3.781088 6.929396 6.332908 6.869594 6.087578 7.925395 2.458519 2.773371 1.385071 2.415100 3.861270 0.000000 2.794262 2.956641 2.650027 4.258628 3.780581 2.075325 5.053000 4.892487 4.861476 4.149425 6.073193 2.171758 3.396119 1.084153 3.864975 4.307871 2.122664 0.000000 4.315976 5.388318 5.572529 6.682012 6.895201 4.884399 7.830756 6.919243 7.931095 7.294807 8.780837 2.888382 2.441160 2.447170 1.419573 3.416006 1.418123 3.411951 0.000000 4.654547 5.226598 4.934551 6.572527 6.036607 4.105411 7.447506 7.085016 7.220067 6.193144 8.466173 3.421445 3.855944 2.123347 3.408760 4.943729 1.083575 2.406152 2.175419 0.000000 6.496769 5.102020 4.816430 4.233674 3.656735 5.754275 2.844607 4.881359 2.392694 3.952662 2.560743 7.669479 8.931758 7.903841 10.125819 9.065030 9.228183 7.178686 10.301802 9.534012 0.000000 6.486141 5.152252 5.052528 4.161293 4.031951 6.042061 2.832689 4.675276 2.720444 4.462952 2.356393 7.676797 8.929583 7.927977 10.134657 9.047529 9.260223 7.200011 10.328850 9.572870 1.097884 0.000000 6.495836 5.164216 5.053356 4.166519 4.027968 6.023688 2.835167 4.681073 2.723121 4.444802 2.354407 7.758931 8.928084 8.166194 10.181497 8.942074 9.518400 7.554407 10.490285 9.926278 1.097889 1.789562 0.000000 5.699723 6.752457 6.845689 8.059903 8.131233 6.074385 9.188315 8.300772 9.227602 8.436833 10.149864 4.272298 3.709908 3.715095 2.448042 4.575524 2.447754 4.568954 1.384378 2.702884 11.603172 11.640458 11.820769 0.000000 6.557970 7.425510 7.300439 8.766343 8.473610 6.447938 9.776369 9.123354 9.651610 8.631547 10.772600 5.149320 4.890786 4.237287 3.765679 5.850449 2.852965 4.832675 2.452752 2.512568 11.995901 12.029128 12.330200 1.455227 0.000000 6.527977 7.730651 7.997987 8.963992 9.330750 7.294822 10.181818 9.063029 10.355035 9.712384 11.091818 5.150111 4.234149 4.895655 2.852663 4.845861 3.763270 5.841786 2.452250 4.135944 12.722904 12.735372 12.867332 1.455389 2.498036 0.000000 6.582378 7.399714 7.302450 8.682267 8.433617 6.526056 9.663817 9.025574 9.556961 8.612601 10.631071 5.225136 5.101365 4.227962 4.099668 6.080703 2.926414 4.698368 2.804578 2.443481 11.845290 11.790121 12.247821 2.135708 1.101235 3.111652 0.000000 6.505916 7.210987 6.887517 8.596046 7.978277 5.947915 9.504420 9.071902 9.235021 8.017705 10.539603 5.148898 5.112431 4.082258 4.145698 6.128316 2.762191 4.527921 2.764351 2.182863 11.567384 11.677523 11.927864 2.110819 1.096123 3.333947 1.778821 0.000000 6.524905 7.796921 8.221459 8.935801 9.570755 7.629108 10.200993 8.925370 10.495226 10.043186 11.051858 5.210398 4.210622 5.091934 2.914756 4.710363 4.084379 6.048881 2.794100 4.539240 12.819862 12.743888 12.960755 2.135016 3.120434 1.101097 3.401608 4.082463 0.000000 6.475353 7.719397 8.036785 8.931297 9.386995 7.349483 10.174406 8.994497 10.388790 9.796191 11.070274 5.166711 4.095879 5.132622 2.773501 4.547175 4.155889 6.144130 2.774500 4.685506 12.756057 12.827579 12.812295 2.112395 3.328920 1.096275 4.076024 3.961902 1.778783 0.000000 4.583470 5.942606 6.536535 7.022030 7.920529 6.070606 8.336155 6.957587 8.742186 8.513793 9.155380 3.426470 2.124399 3.865985 1.083534 2.419557 3.409835 4.947709 2.178212 4.326681 11.043682 11.046030 11.038691 2.704681 4.141617 2.516360 4.560797 4.676312 2.449974 2.185384 0.000000 7.493640 6.077575 5.636187 5.293817 4.364975 6.492560 3.911315 5.970139 3.268429 4.420833 3.644643 8.612518 9.904867 8.748648 11.062775 10.080906 10.036649 7.962748 11.163898 10.264713 1.091373 1.785931 1.785790 12.434532 12.750574 13.600995 12.594998 12.262654 13.736463 13.650571 12.003189 0.000000 7.556551 8.714299 8.890660 9.977630 10.193632 8.126393 11.165285 10.113594 11.271473 10.503080 12.096018 6.157967 5.305727 5.769558 3.924307 5.932866 4.529143 6.647780 3.349610 4.691400 13.647535 13.672581 13.826090 2.086079 2.545841 1.091100 3.208917 3.400795 1.777427 1.764826 3.587222 14.496593 0.000000 7.578089 8.484447 8.361731 9.826939 9.532627 7.488234 10.852057 10.160497 10.725434 9.662770 11.848081 6.156999 5.765393 5.308155 4.531564 6.657827 3.923807 5.919517 3.350040 3.583608 13.074156 13.117898 13.400937 2.086332 1.091243 2.550590 1.777581 1.765119 3.234626 3.388856 4.697341 13.821735 2.122908 0.000000 1.089676 2.135130 3.443721 2.609992 4.573885 3.822752 3.994163 2.353065 4.810862 5.542470 4.646897 2.131753 2.609147 3.444723 3.986803 2.350129 4.578870 3.829017 4.843747 5.521593 6.828698 6.758336 6.691194 6.201946 7.204884 6.828797 7.241576 7.268913 6.709993 6.686904 4.626560 7.876746 7.899197 8.178422 0.000000 5.647653 4.213193 3.631787 3.698897 2.348363 4.475854 2.456342 4.585884 1.365618 2.531809 2.752524 6.680213 8.000748 6.766773 9.112747 8.259030 8.046406 5.993691 9.173088 8.293150 1.423112 2.091808 2.091940 10.434830 10.764618 11.611534 10.649988 10.277256 11.782976 11.663028 10.073911 2.017345 12.497379 11.832696 6.165017 0.000000 1.5913307 0.1351038 0.1259846 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 open 1 1 1 -750.257573393018 -750.460795744505 -0.203222351487 -750.671279745670 -0.210484001165 -750.686249879045 -0.014970133375 -750.701556531971 -0.015306652925 -750.701832404266 -0.000275872296 -750.701944150645 -0.000111746378 -750.701981603216 -0.000037452571 -750.701992893818 -0.000011290602 -750.701994903464 -0.000002009646 -750.701995313545 -0.000000410081 -750.701995488819 -0.000000175274 -750.701995511186 -0.000000022367 -750.701995518102 -0.000000006916 -750.701995518499 -0.000000000397 -750.701995518663 -0.000000000164 -750.701995518661 0.000000000003 -750.701995518694 -0.000000000033 -750.701995518733 -0.000000000039 -750.701995518722 0.000000000011 -750.701995519 20 0.7776 7.471986996887e+02 -4.090355664381e+03 1.419835184848e+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. 0.7776 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 13 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 13 1 1 14 13 13 1 1 1 1 1 1 1 1 1 17 0.03755 -0.02711 0.01182 0.01589 -0.01100 -0.00216 -0.01133 -0.00238 0.01168 0.00097 0.00089 -0.02670 0.01408 0.01191 -0.01007 -0.00212 -0.01004 -0.00227 0.00790 0.00074 -0.00088 0.00060 0.00057 0.01192 -0.00186 -0.00164 0.00193 0.00113 0.00184 0.00134 0.00079 -0.00007 0.00001 0.00004 -0.00813 0.00598 42.21589 -30.47239 13.28565 17.86659 -12.36976 -9.64054 -12.73933 -10.62925 13.12639 4.33727 3.99556 -30.01856 15.82665 13.38748 -11.32233 -9.48449 -11.28630 -10.13193 8.87994 3.32804 -0.99026 2.67405 2.56389 3.85260 -2.08717 -1.84909 8.61221 5.04602 8.23938 5.98818 3.54705 -0.30466 0.06384 0.18538 -36.31992 -3.62670 15.06368 -10.87331 4.74065 6.37524 -4.41384 -3.43998 -4.54571 -3.79278 4.68382 1.54765 1.42571 -10.71137 5.64734 4.77698 -4.04009 -3.38430 -4.02723 -3.61532 3.16858 1.18753 -0.35335 0.95417 0.91486 1.37470 -0.74475 -0.65980 3.07305 1.80055 2.94002 2.13673 1.26567 -0.10871 0.02278 0.06615 -12.95985 -1.29410 14.08171 -10.16449 4.43162 5.95965 -4.12611 -3.21574 -4.24938 -3.54554 4.37849 1.44676 1.33277 -10.01311 5.27920 4.46558 -3.77672 -3.16369 -3.76470 -3.37965 2.96203 1.11012 -0.33032 0.89197 0.85522 1.28509 -0.69620 -0.61679 2.87272 1.68317 2.74836 1.99744 1.18317 -0.10162 0.02129 0.06184 -12.11502 -1.20974 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 0.646817 -0.079818 0.087095 0.130986 -0.052293 -0.001594 -0.055411 -0.003205 0.147601 -0.002526 -0.002568 -0.095392 0.149689 0.144334 -0.063235 -0.004080 -0.051902 -0.002867 0.154541 -0.002912 -0.002085 -0.000471 -0.001408 0.197601 -0.003188 -0.003240 -0.000698 -0.001735 -0.001367 -0.001223 -0.003036 -0.001081 -0.001370 -0.001333 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3.49934 3.51175 3.52541 3.55642 3.57316 3.62556 3.64138 3.67165 3.68193 3.70329 3.75118 3.76699 3.78325 3.80346 3.82793 3.83486 3.94633 4.00218 4.02258 4.03857 4.08338 4.12739 4.15658 4.17056 4.17238 4.22461 4.25638 4.61413 4.82444 4.84216 4.90849 5.02117 5.06794 5.39275 5.77994 23.60105 23.69077 23.89880 23.90435 23.91707 23.92028 23.92969 23.95667 23.96680 23.98970 24.00746 24.04749 24.11015 24.12264 24.17561 24.18035 35.60485 49.95698 -0.7583 2.4484 0.0046 2.5631 -115.0209 -62.8152 -101.3254 4.1401 -0.6550 -9.5241 -21.9671 30.2387 -8.2716 4.1401 -0.6550 -9.5241 0.8067 15.3447 -0.1166 -26.5444 -6.4685 -4.4173 -0.5705 20.3371 7.5154 9.0777 -220.2111 -7577.4951 -920.6904 -15.8873 25.5327 148.0676 -201.3098 13.5664 4.8351 -1780.9045 -204.2880 -1776.0151 14.5205 22.3911 3.1920 GINC-KIMIK2176 EGARCIAP 2024-07-12T00:00:00.000 0 Single point 0 2 Version=EM64L-G09RevD.01 HF=-750.7019955 S2=0.777572 S2-1=0. S2A=0.750663 RMSD=5.438e-09 Dipole=-0.2983208,0.9632793,0.0018219 Quadrupole=-16.3319946,22.4817106,-6.149716,3.0780612,-0.4869705,-7.0809555 PG=C01 [X(C16H18N1O1)] 0 -0.123902 -0.416152 1.359381 0 -0.030147 -1.691164 0.707839 0 0.503969 -1.902741 -0.594882 0 -0.445169 -2.853221 1.408238 0 0.57373 -3.166804 -1.15501 0 0.91088 -1.06572 -1.150278 0 -0.381761 -4.126326 0.852562 0 -0.841247 -2.742191 2.415076 0 0.121779 -4.29341 -0.446635 0 0.99428 -3.314886 -2.145384 0 -0.723545 -4.975651 1.433178 0 -0.073447 0.904312 0.815047 0 0.112805 2.00885 1.691603 0 -0.253419 1.238588 -0.554824 0 0.170918 3.31673 1.246893 0 0.223781 1.815522 2.756577 0 -0.201676 2.545304 -1.011156 0 -0.492576 0.458503 -1.268728 0 0.039209 3.630979 -0.131181 0 -0.370883 2.725403 -2.066176 0 -0.202065 -6.66394 -0.420236 0 -1.269773 -6.61452 -0.169423 0 0.376317 -6.835045 0.497128 0 0.13591 4.933046 -0.591369 0 -0.207086 5.230926 -1.973869 0 0.154181 6.029694 0.365285 0 -1.257471 4.997906 -2.208629 0 0.429604 4.666042 -2.664533 0 -0.757454 6.066929 0.981686 0 1.016597 5.949833 1.037357 0 0.319191 4.10391 1.976556 0 -0.031737 -7.489384 -1.113579 0 0.24303 6.97411 -0.173866 0 -0.039999 6.292353 -2.164303 0 -0.255311 -0.463382 2.440073 0 0.229431 -5.48908 -1.097556