Gaussian 16 9-Aug-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 42 C1[X(C7H8O)] UwB97XD Gen SP #pguess=read pop=nbo7 wb97xd/gen scrf=(smd,solvent=dimethylsulfoxide) int=ultrafine 100.0743 1 2 AuxInfo=1/0/N:1;2;3;4;5;6;13;12;7;8;9;10;11;14;15;16/rA:16nC0C0C0C0C0C0H0H0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:1.8529,-.9922,0;.5004,-1.303,0;-.4537,-.2782,0;-.0421,1.0566,0;1.3227,1.3515,0;2.2753,.3391,0;2.5833,-1.796,0;.1632,-2.3351,0;-.7627,1.8662,-.0001;1.6345,2.392,0;3.3336,.5796,0;-1.7538,-.6771,0;-2.7588,.3265,0;-2.695,.9555,-.8951;-3.7116,-.2032,-.0002;-2.6954,.9552,.8954; g16 /home/support/apps/apps/gaussian/g16/l1.exe "/home/shared/scratch/Gau-3204415.inp" -scrdir="/home/shared/scratch/" chk=anisoleb+e.chk nprocshared=20 mem=40GB #p guess=read pop=nbo7 wb97xd/gen scrf=(smd,solvent=dimethylsulfoxide) 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=-5,116=-2/1,2,3 4/5=1/1 5/5=2,38=6,53=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 16 12 12 12 12 12 12 1 1 1 1 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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= 156 RedAO= T EigKep= 4.70D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 (5D, 7F) 7 8 9 10 11 14 15 16 6-31g(d,p) 1 2 3 4 5 6 13 6-31g(d,p) 12 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 16 16 16 1.00e+00 60 F Grimme-D2 -0.0069525763 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 0 100.0743 AuxInfo=1/0/N:1;2;3;4;5;6;13;12;7;8;9;10;11;14;15;16/rA:16nC0C0C0C0C0C0H0H0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:1.8529,-.9922,0;.5004,-1.303,0;-.4537,-.2782,0;-.0421,1.0566,0;1.3227,1.3515,0;2.2753,.3391,0;2.5833,-1.7961,0;.1632,-2.3351,0;-.7627,1.8662,0;1.6345,2.392,0;3.3336,.5796,0;-1.7538,-.6771,0;-2.7588,.3265,0;-2.695,.9555,-.8951;-3.7116,-.2032,-.0002;-2.6954,.9552,.8954; 0.000000 1.387810 0.000000 2.414623 1.400234 0.000000 2.790861 2.421241 1.396825 0.000000 2.402950 2.779026 2.410720 1.396317 0.000000 1.396693 2.418077 2.797985 2.426000 1.390158 0.000000 1.086120 2.140460 3.395199 3.876950 3.390652 2.157268 0.000000 2.158378 1.085733 2.147436 3.397936 3.864666 3.407703 2.479391 0.000000 3.874516 3.411662 2.166511 1.083798 2.147973 3.400252 4.960631 4.302098 0.000000 3.391180 3.865128 3.389717 2.143391 1.086135 2.150552 4.294155 4.950723 2.454184 0.000000 2.159386 3.401703 3.883254 3.409287 2.153999 1.085269 2.491347 4.306623 4.293630 2.484285 0.000000 3.620467 2.339480 1.359908 2.436307 3.685116 4.155302 4.479113 2.534536 2.729553 4.571595 5.240332 0.000000 4.796536 3.643847 2.383053 2.813019 4.208182 5.034106 5.748307 3.952497 2.520837 4.854529 6.097630 1.420299 0.000000 5.027793 4.014103 2.710477 2.801634 4.135203 5.087784 6.019399 4.449598 2.316055 4.648542 6.106304 2.086284 1.095885 0.000000 5.620158 4.353185 3.258723 3.879693 5.268874 6.011417 6.493266 4.422532 3.602518 5.942662 7.088548 2.014309 1.090189 1.782389 0.000000 5.028015 4.014253 2.710721 2.802091 4.135644 5.088127 6.019575 4.449628 2.316647 4.649041 6.106662 2.086317 1.095884 1.790536 1.782377 0.000000 C7H8O(1+,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;2;3;4;5;6;13;12;7;8;9;10;11;14;15;16/rA:16nC0C0C0C0C0C0H0H0H0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:1.8529,-.9922,0;.5004,-1.303,0;-.4537,-.2782,0;-.0421,1.0566,0;1.3227,1.3515,0;2.2753,.3391,0;2.5833,-1.7961,0;.1632,-2.3351,0;-.7627,1.8662,0;1.6345,2.392,0;3.3336,.5796,0;-1.7538,-.6771,0;-2.7588,.3265,0;-2.695,.9555,-.8951;-3.7116,-.2032,-.0002;-2.6954,.9552,.8954; 5.0477816 1.5705504 1.2070984 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= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. 1 open 1 1 1 -346.368984091384 -346.410939174954 -0.041955083571 -346.448097151237 -0.037157976282 -346.449275676251 -0.001178525014 -346.449984084510 -0.000708408259 -346.450444323095 -0.000460238585 -346.450780060096 -0.000335737001 -346.451037644717 -0.000257584621 -346.451336183971 -0.000298539254 -346.451544158293 -0.000207974322 -346.451594162166 -0.000050003874 -346.451600639390 -0.000006477223 -346.451603783776 -0.000003144386 -346.451604271218 -0.000000487442 -346.451604465345 -0.000000194128 -346.451604477637 -0.000000012292 -346.451604481325 -0.000000003688 -346.451604482267 -0.000000000942 -346.451604482709 -0.000000000442 -346.451604482794 -0.000000000085 -346.451604482803 -0.000000000009 -346.451604482804 -0.000000000001 -346.451604483 22 0.7727 3.441066441006e+02 -1.485822478141e+03 4.492999860225e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 5368709120 LenX= 5368649821 LenY= 5368622484 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. 0.7727 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C H H H H H O C H H H 13 13 13 13 13 13 1 1 1 1 1 17 13 1 1 1 -0.02261 0.02049 0.01255 0.01036 -0.01382 0.05056 0.00114 -0.00352 -0.00243 0.00018 -0.00638 0.06525 -0.00664 0.00646 -0.00009 0.00646 -25.42248 23.03974 14.10693 11.64986 -15.54052 56.83444 5.08383 -15.74312 -10.88238 0.82281 -28.50419 -39.55708 -7.45975 28.87680 -0.42053 28.89202 -9.07137 8.22115 5.03370 4.15696 -5.54524 20.27994 1.81404 -5.61754 -3.88310 0.29360 -10.17101 -14.11495 -2.66182 10.30396 -0.15005 10.30939 -8.48003 7.68523 4.70556 3.88598 -5.18376 18.95793 1.69578 -5.25134 -3.62997 0.27446 -9.50798 -13.19482 -2.48830 9.63226 -0.14027 9.63734 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0.044443 -0.113616 -0.124417 -0.074959 0.012322 -0.205701 -0.000421 -0.014687 -0.005981 -0.002443 0.030421 -0.525890 0.003413 0.002328 0.009208 0.002328 0.046373 -0.104431 -0.130590 -0.062820 0.009944 -0.215995 0.005870 0.020684 0.011359 0.007822 -0.026424 -0.532664 -0.000480 0.001017 -0.004544 0.001012 -0.090817 0.218048 0.255007 0.137779 -0.022266 0.421696 -0.005449 -0.005997 -0.005379 -0.005379 -0.003998 1.058554 -0.002932 -0.003345 -0.004664 -0.003341 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0.004260 -0.004883 0.001774 -0.000014 -0.004396 0.001579 0.001943 0.002687 -0.010404 -0.002926 0.012040 -0.007098 -0.009936 -0.005012 -0.002570 -0.005011 0.000000 -0.000015 0.000006 -0.000010 -0.000003 -0.000001 0.000000 -0.000000 0.000001 -0.000000 -0.000000 0.000047 -0.000000 0.002998 0.000001 -0.003000 -0.000001 0.000000 -0.000002 0.000005 0.000000 0.000004 -0.000000 0.000001 -0.000001 -0.000000 0.000000 -0.000028 0.000002 -0.004240 -0.000001 0.004241 -0.0 0.0 1.0 0.7813 -0.6241 0.0 0.6241 0.7813 -0.0 -0.0908 0.041 0.0498 -12.187 5.507 6.679 -4.349 1.965 2.383 -4.065 1.837 2.228 1 C 13 0.9179 0.3968 0.0 -0.3968 0.9179 -0.0 -0.0 0.0 1.0 -0.1157 -0.1023 0.218 -15.529 -13.73 29.26 -5.541 -4.899 10.441 -5.18 -4.58 9.76 2 C 13 -0.2578 0.9662 0.0 0.9662 0.2578 -0.0 0.0 -0.0 1.0 -0.1311 -0.1239 0.255 -17.587 -16.632 34.22 -6.276 -5.935 12.21 -5.867 -5.548 11.414 3 C 13 1.0 0.0011 0.0 -0.0011 1.0 -0.0 -0.0 0.0 1.0 -0.075 -0.0628 0.1378 -10.059 -8.43 18.489 -3.589 -3.008 6.597 -3.355 -2.812 6.167 4 C 13 1.0E-4 0.0 1.0 0.6078 0.7941 -1.0E-4 0.7941 -0.6078 -1.0E-4 -0.0223 0.0066 0.0157 -2.988 0.883 2.105 -1.066 0.315 0.751 -0.997 0.294 0.702 5 C 13 -0.1483 0.9889 -0.0 0.9889 0.1483 0.0 -0.0 0.0 1.0 -0.2162 -0.2055 0.4217 -29.016 -27.571 56.588 -10.354 -9.838 20.192 -9.679 -9.197 18.876 6 C 13 -0.0 0.0 1.0 0.962 -0.2732 0.0 0.2732 0.962 -0.0 -0.0054 -0.001 0.0064 -2.907 -0.519 3.426 -1.037 -0.185 1.223 -0.97 -0.173 1.143 7 H 1 0.9972 -0.0753 0.0 -0.0 -0.0 1.0 0.0753 0.9972 0.0 -0.0149 -0.006 0.0209 -7.945 -3.2 11.144 -2.835 -1.142 3.977 -2.65 -1.067 3.717 8 H 1 0.9056 0.4242 -0.0 0.0 1.0E-4 1.0 -0.4242 0.9056 -1.0E-4 -0.0109 -0.0054 0.0162 -5.791 -2.87 8.661 -2.066 -1.024 3.09 -1.932 -0.957 2.889 9 H 1 0.0 0.0 1.0 0.9666 0.2562 -0.0 -0.2562 0.9666 -0.0 -0.0054 -0.0032 0.0086 -2.87 -1.717 4.587 -1.024 -0.613 1.637 -0.957 -0.573 1.53 10 H 1 -0.199 0.98 -0.0 0.0 0.0 1.0 0.98 0.199 -0.0 -0.0289 -0.004 0.0329 -15.403 -2.133 17.536 -5.496 -0.761 6.257 -5.138 -0.711 5.849 11 H 1 0.5336 0.8458 -0.0 0.8458 -0.5336 -0.0 0.0 -0.0 1.0 -0.5371 -0.5214 1.0586 38.867 37.729 -76.596 13.869 13.463 -27.331 12.965 12.585 -25.55 12 O 17 0.6355 0.7721 -3.0E-4 3.0E-4 1.0E-4 1.0 0.7721 -0.6355 -1.0E-4 -0.0087 -0.0029 0.0116 -1.162 -0.393 1.555 -0.415 -0.14 0.555 -0.388 -0.131 0.519 13 C 13 0.0109 0.5265 0.8501 0.7444 0.5633 -0.3585 0.6676 -0.6367 0.3858 -0.0059 -0.0029 0.0088 -3.165 -1.552 4.717 -1.129 -0.554 1.683 -1.056 -0.518 1.573 14 H 1 0.1779 0.9841 0.0011 -3.0E-4 -0.001 1.0 0.9841 -0.1779 1.0E-4 -0.005 -0.0047 0.0097 -2.672 -2.489 5.161 -0.954 -0.888 1.842 -0.891 -0.83 1.722 15 H 1 PT583.100S Wed Aug 9 19:58:06 2023 -19.39077 -10.43772 -10.36295 -10.35975 -10.35343 -10.35042 -10.34575 -10.33940 -1.24521 -1.01364 -0.91340 -0.89462 -0.83301 -0.75357 -0.72555 -0.67011 -0.61836 -0.61583 -0.61167 -0.56620 -0.54922 -0.53549 -0.51396 -0.48837 -0.47947 -0.46055 -0.45445 -0.37511 -0.36977 0.01705 0.02490 0.14544 0.16204 0.19015 0.19175 0.20672 0.21757 0.22650 0.23325 0.25492 0.26135 0.26712 0.27568 0.28683 0.31186 0.33312 0.35479 0.38681 0.40307 0.42677 0.54706 0.57992 0.58480 0.60821 0.62787 0.64520 0.64831 0.65981 0.66517 0.66917 0.68808 0.70396 0.71887 0.73074 0.77689 0.80836 0.86567 0.87723 0.89358 0.90005 0.92154 0.93332 0.93915 0.96653 0.98846 1.01080 1.02080 1.06304 1.08738 1.11040 1.14159 1.14742 1.16260 1.18589 1.23343 1.26547 1.26597 1.32790 1.36849 1.38456 1.41434 1.42477 1.44825 1.45085 1.48697 1.49526 1.51836 1.69770 1.79112 1.84555 1.85407 1.89367 1.92229 1.93036 1.95723 1.97812 1.97872 1.99528 2.02892 2.04499 2.05478 2.06446 2.10443 2.10923 2.12726 2.13461 2.19625 2.24307 2.31439 2.31708 2.36178 2.41814 2.42874 2.44534 2.47259 2.49541 2.50992 2.53065 2.55707 2.59474 2.59753 2.64240 2.64430 2.65460 2.69666 2.70977 2.73117 2.79142 2.81375 2.84107 2.87731 2.92040 2.92241 3.08220 3.12096 3.20389 3.24706 3.30231 3.31338 3.32397 3.44759 3.49046 3.49645 3.54257 3.58969 3.98538 -19.38422 -10.43530 -10.35994 -10.35840 -10.35109 -10.34898 -10.34625 -10.34070 -1.23071 -1.00414 -0.90146 -0.89013 -0.82623 -0.74831 -0.71974 -0.66610 -0.61401 -0.61083 -0.58569 -0.56356 -0.54645 -0.53270 -0.49246 -0.48554 -0.47677 -0.45036 -0.42355 -0.36943 -0.14438 0.03975 0.05549 0.14824 0.16324 0.19114 0.20560 0.20808 0.21817 0.23108 0.23540 0.25674 0.26588 0.27053 0.27752 0.28996 0.31544 0.33548 0.35642 0.39030 0.40807 0.42869 0.54837 0.58662 0.58907 0.61133 0.63369 0.64970 0.65250 0.66129 0.67251 0.67447 0.69049 0.70751 0.72077 0.73824 0.78171 0.81542 0.86727 0.87903 0.89665 0.90147 0.92246 0.93488 0.94124 0.96754 0.99061 1.01240 1.02214 1.06714 1.08942 1.11203 1.15107 1.16085 1.16453 1.18908 1.23515 1.26668 1.27753 1.33649 1.37290 1.39319 1.41736 1.43643 1.45253 1.45991 1.48876 1.50429 1.52144 1.70143 1.79438 1.84991 1.86062 1.89999 1.93028 1.93912 1.96570 1.97971 1.98326 2.00038 2.03622 2.05156 2.06000 2.06638 2.10585 2.11078 2.12919 2.14594 2.19821 2.24725 2.32209 2.32849 2.37137 2.42007 2.42876 2.44908 2.47398 2.49761 2.51555 2.53765 2.55900 2.60003 2.60323 2.64577 2.64939 2.65849 2.70006 2.71848 2.73384 2.79368 2.82003 2.84763 2.87924 2.92363 2.92377 3.08541 3.12257 3.20752 3.25194 3.30346 3.31461 3.32432 3.44970 3.49149 3.49895 3.54321 3.59061 3.98778 2-A. 0.8024 1.8987 0.0000 2.0613 -18.1249 -33.5258 -46.1233 -3.3228 -0.0002 -0.0000 14.4664 -0.9345 -13.5320 -3.3228 -0.0002 -0.0000 -6.9154 1.1186 0.0008 7.1420 10.1839 0.0010 -6.8041 0.5814 -0.0006 -0.0005 -597.2058 -243.8503 -50.2380 -7.4934 0.0008 -1.0760 -0.0010 -0.0026 0.0007 -164.1750 -154.2583 -62.7993 0.0024 0.0008 -1.9141 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-DALTON-N06 MUMA 2023-08-09T00:00:00.000 0 continue calc 1 2 Version=ES64L-G16RevC.01 State=2-A HF=-346.4516045 S2=0.772662 S2-1=0. S2A=0.750291 RMSD=5.561e-09 Dipole=0.3156894,0.7470121,0.0000181 Quadrupole=10.7554451,-0.6947455,-10.0606996,-2.470424,-0.0001197,-0.0000198 PG=C01 [X(C7H8O1)] 0 1.852938 -0.99217 0.00002 0 0.500394 -1.303042 -0.000012 0 -0.45371 -0.278181 -0.000021 0 -0.042137 1.056633 -0.000019 0 1.322681 1.351544 -0.000003 0 2.27533 0.339121 0.000016 0 2.583303 -1.796051 0.000028 0 0.163217 -2.335092 -0.000021 0 -0.76273 1.866178 -0.000045 0 1.63447 2.391966 -0.000013 0 3.333615 0.579626 0.000022 0 -1.753793 -0.677098 -0.000018 0 -2.75876 0.32654 0.000032 0 -2.695016 0.955541 -0.895098 0 -3.711571 -0.203236 -0.000244 0 -2.695357 0.955181 0.895438