Gaussian 16 18-Apr-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 39 C1[X(C6H6N2O)] UwB97XD Gen SP #p pop=nbo7 wb97xd/gen scrf=(smd,solvent=dimethylsulfoxide) int=ultrafine 116.07699999999998 -1 2 AuxInfo=1/0/N:1;2;3;6;8;10;12;13;9;4;5;7;11;14;15/rA:15nC0C0C0H0H0C0H0C0O0C0H0N0N0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.9417,1.1328,.0001;-1.6922,-1.2467,0;-.5538,1.2319,0;-2.5564,2.0269,.0001;-2.1125,-2.2486,-.0001;.1919,.0582,0;-.0505,2.1913,0;1.7011,.1331,0;2.2875,1.2165,-.0001;-2.5238,-.1286,0;-3.6008,-.2536,0;-.3602,-1.1628,-.0001;2.3308,-1.0557,0;3.3397,-1.0898,.0003;1.7972,-1.9138,.0004; g16 /home/support/apps/apps/gaussian/g16/l1.exe "/home/shared/scratch/Gau-2293736.inp" -scrdir="/home/shared/scratch/" chk=py-CONH2b.chk nprocshared=20 mem=40GB #p pop=nbo7 wb97xd/gen scrf=(smd,solvent=dimethylsulfoxide) int=ultraf 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,25=1,30=1,70=32201,72=21,74=-58,75=-5/1,2,3 4//1 5/5=2,38=5,53=21/2 6/7=2,8=2,9=2,10=2,28=1,40=1,113=1,114=1,124=3103/1,12 99/5=1,9=1/99 continue calc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 12 12 12 1 1 12 1 12 16 12 1 14 14 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 0 0 0 1 1 0 1 0 0 0 1 2 2 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 (Enter /home/support/apps/apps/gaussian/g16/l101.exe) 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 NBasis= 168 RedAO= T EigKep= 7.08D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 (5D, 7F) 4 5 7 11 14 15 6-31g(d,p) 1 2 3 6 8 10 6-31g(d,p) 9 6-31+g(d,p) 12 13 6-31+g(d,p) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 15 15 15 1.00e+00 60 F Grimme-D2 -0.0060121172 PCM SMD-Coulomb. Total charges None On-the-fly selection DiMethylSulfoxide 46.826000 2.007889 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.07699999999998 AuxInfo=1/0/N:1;2;3;6;8;10;12;13;9;4;5;7;11;14;15/rA:15nC0C0C0H0H0C0H0C0O0C0H0N0N0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.9416,1.1328,.0001;-1.6922,-1.2467,0;-.5538,1.2319,0;-2.5564,2.0269,.0001;-2.1125,-2.2486,-.0001;.1919,.0582,0;-.0505,2.1913,0;1.7011,.1331,0;2.2875,1.2165,-.0001;-2.5238,-.1286,0;-3.6008,-.2536,0;-.3602,-1.1628,-.0001;2.3307,-1.0557,0;3.3397,-1.0898,.0003;1.7972,-1.9138,.0004; 0.000000 2.392535 0.000000 1.391380 2.727523 0.000000 1.085083 3.385773 2.154662 0.000000 3.385710 1.086482 3.813572 4.298505 0.000000 2.388880 2.291818 1.390562 3.380700 3.260562 0.000000 2.167271 3.809877 1.083428 2.511365 4.895372 2.146844 0.000000 3.777460 3.663115 2.508400 4.659757 4.496217 1.511102 2.702636 0.000000 4.229938 4.680248 2.841307 4.911228 5.600532 2.394378 2.533019 1.231847 0.000000 1.389251 1.393457 2.394128 2.155761 2.159538 2.722096 3.391076 4.233022 4.995738 0.000000 2.162176 2.151561 3.389860 2.508290 2.489038 3.805517 4.310778 5.316051 6.069034 1.084272 0.000000 2.787661 1.334661 2.402560 3.872744 2.061416 1.340021 3.368416 2.434825 3.559630 2.398119 3.365817 0.000000 4.800322 4.027457 3.681574 5.778178 4.600538 2.411553 4.026602 1.345288 2.272625 4.942285 5.985578 2.693034 0.000000 5.729957 5.034306 4.533163 6.669192 5.573920 3.350599 4.717919 2.044597 2.534967 5.941739 6.990711 3.700558 1.009508 0.000000 4.822939 3.552585 3.927168 5.872252 3.923977 2.542786 4.501743 2.049149 3.168409 4.675252 5.647579 2.284329 1.010391 1.748757 0.000000 C6H6N2O(1-,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.07699999999998 AuxInfo=1/0/N:1;2;3;6;8;10;12;13;9;4;5;7;11;14;15/rA:15nC0C0C0H0H0C0H0C0O0C0H0N0N0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.9416,1.1328,.0001;-1.6922,-1.2467,0;-.5538,1.2319,0;-2.5564,2.0269,.0001;-2.1125,-2.2486,-.0001;.1919,.0582,0;-.0505,2.1913,0;1.7011,.1331,0;2.2875,1.2165,-.0001;-2.5238,-.1286,0;-3.6008,-.2536,0;-.3602,-1.1628,-.0001;2.3307,-1.0557,0;3.3397,-1.0898,.0003;1.7972,-1.9138,.0004; 3.8942489 1.2788032 0.9626769 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 177 177 177 177 MxSgAt= 15 MxSgA2= 15. 1 open 1 1 1 -416.886096846815 -416.914944202080 -0.028847355265 -416.939753569461 -0.024809367381 -416.946125602755 -0.006372033294 -416.946558218639 -0.000432615883 -416.946623865043 -0.000065646404 -416.946648755072 -0.000024890029 -416.946658471416 -0.000009716345 -416.946664721075 -0.000006249659 -416.946668389302 -0.000003668227 -416.946671320645 -0.000002931343 -416.946673559212 -0.000002238567 -416.946675404769 -0.000001845557 -416.946675936380 -0.000000531611 -416.946676138118 -0.000000201738 -416.946676146072 -0.000000007954 -416.946676146803 -0.000000000731 -416.946676146951 -0.000000000147 -416.946676146973 -0.000000000023 -416.946676146972 0.000000000002 -416.946676146975 -0.000000000003 -416.946676147 21 0.7613 4.144073081337e+02 -1.805204062987e+03 5.639197043913e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 5368709120 LenX= 5368640689 LenY= 5368608919 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. 0.7613 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C H H C H C O C H N N H H 13 13 13 1 1 13 1 13 17 13 1 14 14 1 1 0.01136 -0.02025 -0.01170 -0.00255 0.00069 0.02736 -0.00011 0.00311 0.02334 0.02924 -0.00431 0.04369 0.00113 -0.00089 -0.00070 12.77103 -22.76964 -13.14958 -11.38802 3.09849 30.75582 -0.49186 3.49781 -14.15053 32.87449 -19.28153 14.11550 0.36420 -3.99934 -3.13465 4.55702 -8.12478 -4.69210 -4.06353 1.10562 10.97444 -0.17551 1.24810 -5.04926 11.73043 -6.88013 5.03676 0.12996 -1.42707 -1.11852 4.25996 -7.59514 -4.38623 -3.79863 1.03354 10.25904 -0.16407 1.16674 -4.72011 10.96575 -6.43163 4.70842 0.12149 -1.33404 -1.04561 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -0.074210 0.053842 0.011527 -0.002055 0.005204 -0.157887 0.002378 -0.067828 -0.204699 -0.130118 0.021324 -0.264452 -0.035228 0.008024 0.000898 -0.073327 0.031180 0.003258 0.004099 0.000846 -0.165702 0.003505 -0.078371 -0.209067 -0.139433 -0.021011 -0.268670 -0.043453 -0.005131 0.004221 0.147537 -0.085022 -0.014785 -0.002044 -0.006050 0.323588 -0.005883 0.146200 0.413766 0.269552 -0.000313 0.533122 0.078681 -0.002893 -0.005119 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -0.000094 -0.004818 -0.006983 -0.013088 -0.000182 0.005292 -0.000167 0.005800 -0.000349 0.001469 0.003942 -0.000274 -0.005167 -0.003059 -0.001721 0.000003 -0.000003 0.000001 -0.000000 -0.000000 -0.000001 0.000000 -0.000009 -0.000003 -0.000002 0.000001 0.000014 -0.000011 0.000002 -0.000000 -0.000006 0.000005 -0.000001 0.000000 0.000000 -0.000020 0.000000 0.000016 0.000046 -0.000016 -0.000001 -0.000033 0.000044 0.000001 -0.000003 0.9945 0.1047 -0.0 -0.1047 0.9945 0.0 0.0 -0.0 1.0 -0.0742 -0.0733 0.1475 -9.96 -9.838 19.798 -3.554 -3.511 7.064 -3.322 -3.282 6.604 1 C 13 0.0 -0.0 1.0 0.1997 0.9799 0.0 0.9799 -0.1997 -0.0 -0.085 0.0302 0.0548 -11.409 4.052 7.357 -4.071 1.446 2.625 -3.806 1.352 2.454 2 C 13 -0.0 0.0 1.0 0.4953 0.8687 -0.0 0.8687 -0.4953 0.0 -0.0148 -7.0E-4 0.0155 -1.984 -0.097 2.081 -0.708 -0.035 0.743 -0.662 -0.032 0.694 3 C 13 0.7839 0.6209 0.0 -0.0 -0.0 1.0 -0.6209 0.7839 0.0 -0.0124 -0.002 0.0145 -6.628 -1.091 7.719 -2.365 -0.389 2.754 -2.211 -0.364 2.575 4 H 1 0.0 -0.0 1.0 0.0416 0.9991 0.0 0.9991 -0.0416 -0.0 -0.0061 8.0E-4 0.0052 -3.228 0.447 2.781 -1.152 0.16 0.992 -1.077 0.149 0.928 5 H 1 -0.4506 0.8927 0.0 0.8927 0.4506 0.0 -0.0 -0.0 1.0 -0.1684 -0.1552 0.3236 -22.594 -20.828 43.422 -8.062 -7.432 15.494 -7.537 -6.948 14.484 6 C 13 -0.0 -0.0 1.0 0.9896 0.1438 0.0 -0.1438 0.9896 0.0 -0.0059 0.0024 0.0035 -3.139 1.256 1.883 -1.12 0.448 0.672 -1.047 0.419 0.628 7 H 1 -0.4046 0.9145 -1.0E-4 0.9145 0.4046 0.0 -0.0 1.0E-4 1.0 -0.0809 -0.0653 0.1462 -10.861 -8.758 19.619 -3.875 -3.125 7.0 -3.623 -2.921 6.544 8 C 13 0.0792 0.9969 -1.0E-4 0.9969 -0.0792 0.0 -0.0 1.0E-4 1.0 -0.2091 -0.2047 0.4138 15.13 14.81 -29.94 5.399 5.285 -10.683 5.047 4.94 -9.987 9 O 17 -0.1521 0.9884 0.0 0.9884 0.1521 0.0 -0.0 -0.0 1.0 -0.1397 -0.1299 0.2696 -18.741 -17.43 36.171 -6.687 -6.22 12.907 -6.251 -5.814 12.065 10 C 13 -0.0919 0.9958 0.0 -0.0 -0.0 1.0 0.9958 0.0919 0.0 -0.0214 -3.0E-4 0.0217 -11.405 -0.167 11.572 -4.07 -0.06 4.129 -3.804 -0.056 3.86 11 H 1 0.0646 0.9979 0.0 0.9979 -0.0646 -0.0 0.0 -0.0 1.0 -0.2687 -0.2644 0.5331 -10.363 -10.199 20.561 -3.698 -3.639 7.337 -3.457 -3.402 6.859 12 N 14 0.4343 0.9008 -3.0E-4 0.9008 -0.4343 3.0E-4 -1.0E-4 4.0E-4 1.0 -0.0459 -0.0327 0.0787 -1.772 -1.263 3.035 -0.632 -0.451 1.083 -0.591 -0.421 1.012 13 N 14 0.216 0.9764 -4.0E-4 -1.0E-4 5.0E-4 1.0 0.9764 -0.216 2.0E-4 -0.0058 -0.0029 0.0087 -3.099 -1.544 4.642 -1.106 -0.551 1.656 -1.034 -0.515 1.548 14 H 1 PT732.900S 2024-04-18T10:34:45.000 -19.19545 -14.43392 -14.39955 -10.34982 -10.29847 -10.27033 -10.26555 -10.26440 -10.25018 -1.09891 -1.00811 -0.96897 -0.86256 -0.82769 -0.71290 -0.68517 -0.64311 -0.60535 -0.56153 -0.53860 -0.51703 -0.49066 -0.48862 -0.46627 -0.44401 -0.44337 -0.40989 -0.34755 -0.32760 -0.32592 -0.31508 -0.29714 -0.13104 0.08206 0.11899 0.14637 0.15009 0.16351 0.17476 0.19245 0.21396 0.22282 0.22497 0.24603 0.26075 0.27164 0.27653 0.27887 0.29098 0.31768 0.34011 0.34533 0.35312 0.37021 0.39754 0.40988 0.43552 0.44762 0.47793 0.54744 0.57980 0.63202 0.66157 0.67378 0.70866 0.70888 0.75464 0.76226 0.77386 0.78139 0.79244 0.83656 0.83923 0.87905 0.89501 0.92462 0.93230 0.95083 0.96677 0.97001 0.97326 0.99938 1.02126 1.04914 1.05687 1.08020 1.10953 1.13090 1.17795 1.18491 1.18790 1.20951 1.24658 1.29433 1.30036 1.31025 1.35603 1.36601 1.38149 1.38956 1.44571 1.46545 1.49657 1.51739 1.54012 1.55021 1.56456 1.58251 1.60830 1.61205 1.69646 1.77812 1.87865 1.88774 1.92286 1.93789 1.99880 2.00050 2.01163 2.02800 2.10655 2.11164 2.12703 2.13062 2.15940 2.16288 2.23168 2.23928 2.27153 2.28029 2.29833 2.37319 2.39644 2.43838 2.47172 2.47188 2.50254 2.50316 2.55977 2.56453 2.59079 2.61673 2.62867 2.66196 2.69344 2.70435 2.72657 2.75332 2.81018 2.81535 2.85270 2.89695 2.89748 2.92017 2.99019 3.06571 3.12161 3.18290 3.28988 3.31078 3.36506 3.37936 3.45804 3.47079 3.59820 3.65361 3.76882 4.03050 -19.19295 -14.43336 -14.39517 -10.34853 -10.29964 -10.26694 -10.26583 -10.26286 -10.24711 -1.09359 -1.00006 -0.96604 -0.85556 -0.82133 -0.70283 -0.68245 -0.63867 -0.60378 -0.55911 -0.53406 -0.51391 -0.48622 -0.47326 -0.46282 -0.44091 -0.42881 -0.40689 -0.32434 -0.32082 -0.31327 -0.29156 -0.29053 0.07617 0.08700 0.11934 0.15029 0.16350 0.16680 0.18719 0.19251 0.21410 0.22384 0.22828 0.24659 0.26235 0.27628 0.27978 0.29277 0.30182 0.31851 0.33994 0.34680 0.35405 0.37368 0.40076 0.41171 0.43862 0.45130 0.48632 0.55012 0.58255 0.63670 0.66474 0.68077 0.71352 0.71372 0.75887 0.76635 0.78070 0.78683 0.79447 0.83879 0.84369 0.88968 0.89763 0.92575 0.93356 0.95348 0.96763 0.97263 0.97864 1.00079 1.02287 1.05790 1.06297 1.08247 1.11177 1.13415 1.18050 1.18721 1.19196 1.21256 1.24862 1.30215 1.30332 1.31255 1.35896 1.37625 1.38381 1.39861 1.44848 1.47301 1.50140 1.52131 1.54658 1.55292 1.56675 1.58813 1.61459 1.61800 1.69989 1.78473 1.88415 1.89510 1.92580 1.94183 2.00482 2.00518 2.01428 2.03106 2.10936 2.11651 2.13321 2.13596 2.16203 2.16711 2.23498 2.24433 2.27908 2.28218 2.30096 2.37750 2.40528 2.44311 2.47515 2.48179 2.50493 2.50552 2.56251 2.56845 2.59293 2.62175 2.63090 2.66552 2.69438 2.70865 2.73170 2.75599 2.81750 2.81850 2.85848 2.90352 2.90440 2.92251 2.99240 3.06711 3.12426 3.18490 3.29208 3.31335 3.36704 3.38214 3.45982 3.47223 3.59855 3.65439 3.76995 4.03246 2-A. -2.3896 -2.3213 0.0018 3.3315 -63.6736 -59.1099 -58.8513 -10.6621 0.0045 -0.0026 -3.1287 1.4350 1.6936 -10.6621 0.0045 -0.0026 0.7356 -5.7313 0.0014 -7.3910 -33.4314 0.0113 4.9786 1.2360 0.0060 -0.0059 -1075.7562 -407.7618 -64.4641 -91.7510 0.0380 -27.9449 -0.0103 0.0041 -0.0032 -257.4598 -216.6373 -89.1144 -0.0139 0.0125 3.1386 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DALTON-N04 MUMA 2024-04-18T00:00:00.000 0 continue calc -1 2 Version=ES64L-G16RevC.01 State=2-A HF=-416.9466761 S2=0.76129 S2-1=0. S2A=0.750077 RMSD=4.627e-09 Dipole=-0.9401512,-0.9132783,0.0007249 Quadrupole=-2.3260852,1.0669129,1.2591723,-7.9270099,0.003378,-0.0019327 PG=C01 [X(C6H6N2O1)] 0 -1.941648 1.132826 0.000057 0 -1.692183 -1.246668 -0.000039 0 -0.553802 1.231934 0.000028 0 -2.556433 2.026943 0.000079 0 -2.112459 -2.248572 -0.000083 0 0.191884 0.058216 -0.000027 0 -0.050454 2.191338 0.000033 0 1.701128 0.133134 -0.000018 0 2.287463 1.216489 -0.000063 0 -2.523796 -0.128571 0.000028 0 -3.600839 -0.253569 -0.000002 0 -0.360159 -1.16281 -0.000074 0 2.330745 -1.055724 0.00001 0 3.339678 -1.089785 0.000311 0 1.797208 -1.913761 0.000438