Gaussian 16 3-Mar-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RM062X GenECP SP #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,solvent=benzene) sp temperature=403.15 empiricaldispersion=gd3 guess=read geom=checkpoint 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;11;15;7;8;9;10;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.6733,-.0688,-.108;2.0608,-.0711,-.1325;2.7675,1.129,-.0625;2.0894,2.3413,.0323;.6907,2.324,.0564;-.0316,1.1361,-.0129;.1269,-1.005,-.1622;2.5986,-1.0096,-.2056;3.852,1.1207,-.0811;.154,3.2661,.132;2.8313,3.6516,.1042;2.5481,4.2116,.9984;3.9099,3.4927,.1285;2.5993,4.2774,-.7612;-1.5388,1.1353,.0114;-1.9326,2.1466,.1172;-1.9417,.7076,-.9099;-1.9143,.5338,.8426; g16 Output=mXyH_s_maqzvp.log nprocshared=8 mem=32GB oldchk=mXyH_s chk=mXyH_s_maqzvp #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,s 1/29=2,38=1,112=403150,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,24=110,25=1,30=1,70=2101,72=12,74=-55,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,7=200,8=3,13=1,38=6,53=12/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 sp ma-qzvp Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 12 12 12 1 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16_avx/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. (5D, 7F) 7 8 9 10 12 13 14 16 17 18 S 4 1.00 1.9069169000e+02 2.8605532000e+01 6.5095943000e+00 1.8412455000e+00 7.0815167000e-04 5.4678827000e-03 2.7966605000e-02 1.0764538000e-01 S 1 1.00 5.9853725000e-01 1.0000000000e+00 S 1 1.00 2.1397624000e-01 1.0000000000e+00 S 1 1.00 8.0316286000e-02 1.0000000000e+00 P 1 1.00 2.2920000000e+00 1.0000000000e+00 P 1 1.00 8.3800000000e-01 1.0000000000e+00 P 1 1.00 2.9200000000e-01 1.0000000000e+00 D 1 1.00 2.0620000000e+00 1.0000000000e+00 D 1 1.00 6.6200000000e-01 1.0000000000e+00 F 1 1.00 1.3970000000e+00 1.0000000000e+00 1 2 3 4 5 6 11 15 S 8 1.00 6.7025071029e+04 1.0039986538e+04 2.2849316911e+03 6.4714122130e+02 2.1109472335e+02 7.6177643862e+01 2.9633839163e+01 1.2187785081e+01 3.8736308501e-05 3.0107917575e-04 1.5787918095e-03 6.6087087195e-03 2.3367123250e-02 7.0420716898e-02 1.7360344953e-01 3.2292305648e-01 S 2 1.00 5.3026006299e+01 1.5258502776e+01 7.4897404492e-02 7.6136220983e-01 S 1 1.00 5.2403957464e+00 1.0000000000e+00 S 1 1.00 2.2905022379e+00 1.0000000000e+00 S 1 1.00 6.9673283006e-01 1.0000000000e+00 S 1 1.00 2.7599337363e-01 1.0000000000e+00 S 1 1.00 1.0739884389e-01 1.0000000000e+00 P 5 1.00 1.0512555082e+02 2.4884461066e+01 7.8637230826e+00 2.8407001835e+00 1.1227137335e+00 8.4647553844e-04 6.6274038534e-03 3.0120390419e-02 9.9951435476e-02 2.3826299282e-01 P 1 1.00 4.6050725555e-01 1.0000000000e+00 P 1 1.00 1.8937530913e-01 1.0000000000e+00 P 1 1.00 7.5983791611e-02 1.0000000000e+00 D 1 1.00 1.8480000000e+00 1.0000000000e+00 D 1 1.00 6.4900000000e-01 1.0000000000e+00 D 1 1.00 2.2800000000e-01 1.0000000000e+00 F 1 1.00 1.4190000000e+00 1.0000000000e+00 F 1 1.00 4.8500000000e-01 1.0000000000e+00 G 1 1.00 1.0110000000e+00 1.0000000000e+00 S 1 1.00 3.5799614630e-02 1.0000000000e+00 P 1 1.00 2.5327930537e-02 1.0000000000e+00 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 18 18 18 1.00e+00 60 F Grimme-D3 -0.0004500697 C-PCM UFF Total charges None On-the-fly selection Benzene 2.270600 2.253301 0.000000 1.387659 0.000000 2.412923 1.394474 0.000000 2.798921 2.418265 1.392324 0.000000 2.398525 2.765763 2.399013 1.399068 0.000000 1.399185 2.418595 2.799510 2.439981 1.392002 0.000000 1.085296 2.147755 3.396508 3.884214 3.383416 2.152047 0.000000 2.145045 1.084091 2.149940 3.397695 3.849853 3.399822 2.472131 0.000000 3.394094 2.152138 1.084772 2.147025 3.385430 3.884271 4.289725 2.474754 0.000000 3.383618 3.852616 3.381604 2.147315 1.086855 2.142988 4.281226 4.936706 4.280621 0.000000 4.306238 3.809015 2.528950 1.507446 2.519377 3.812884 5.391531 4.677236 2.735298 2.705094 0.000000 4.802170 4.456252 3.267452 2.154430 2.810748 4.139599 5.866974 5.358403 3.524139 2.715918 1.092461 0.000000 4.818297 4.023497 2.632303 2.156155 3.425554 4.594471 5.884288 4.701240 2.382019 3.762713 1.090451 1.768639 0.000000 4.798535 4.426627 3.229404 2.153590 2.850844 4.165325 5.863046 5.316067 3.463622 2.792912 1.092825 1.761563 1.767653 0.000000 2.521470 3.799117 4.306938 3.823522 2.527010 1.507435 2.717592 4.665394 5.391694 2.724058 5.043697 5.209672 5.937996 5.253034 0.000000 3.427840 4.574732 4.812374 4.027677 2.630011 2.156888 3.775201 5.531547 5.878311 2.367999 4.996056 5.011716 5.995594 5.084362 1.090466 0.000000 2.843294 4.150972 4.803319 4.450483 3.236641 2.153315 2.787674 4.905026 5.867280 3.467454 5.698884 6.006458 6.563234 5.778111 1.092705 1.768015 0.000000 2.821806 4.137374 4.805429 4.466923 3.257081 2.153834 2.746571 4.883337 5.869257 3.499689 5.725965 5.784702 6.571606 6.079418 1.092531 1.768509 1.761338 0.000000 3.5883646 1.7674839 1.2018091 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= 955 955 955 955 955 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -310.837019669215 -310.856659556850 -0.019639887635 -310.876996872124 -0.020337315274 -310.877033666147 -0.000036794023 -310.877050728886 -0.000017062739 -310.877051060834 -0.000000331948 -310.877051116438 -0.000000055604 -310.877051120361 -0.000000003923 -310.877051120784 -0.000000000423 -310.877051120803 -0.000000000019 -310.877051121 10 3.093952317878e+02 -1.403314297375e+03 4.415495115898e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4293118176 LenY= 4292199454 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. PT11220.200S Tue Mar 3 19:20:56 2026 -10.53777 -10.53400 -10.53390 -0.96439 -0.88030 -0.85561 -0.78191 -0.76945 -0.67909 -0.64940 -0.57697 -0.53853 -0.51327 -0.49500 -0.48024 -0.47501 -0.46687 -0.45990 -0.43585 -0.41382 -0.39334 -0.39192 -0.30147 -0.29227 0.00260 0.00706 0.00953 0.01136 0.01692 0.02356 0.02587 0.02614 0.03581 0.04201 0.04357 0.04938 0.05028 0.05854 0.06739 0.06878 0.06909 0.07773 0.08314 0.08362 0.09527 0.09755 0.10179 0.10364 0.10519 0.10822 0.11427 0.12101 0.12471 0.13062 0.13408 0.14542 0.15006 0.15375 0.16937 0.17963 0.18502 0.18674 0.19430 0.20783 0.21620 0.22222 0.22903 0.23036 0.23453 0.23804 0.25302 0.25468 0.25773 0.26746 0.27003 0.27881 0.28223 0.28545 0.28928 0.30020 0.30509 0.31770 0.32584 0.32855 0.33880 0.33969 0.34248 0.34515 0.34795 0.35622 0.37409 0.37687 0.38301 0.39090 0.39568 0.40000 0.40280 0.41436 0.42176 0.42858 0.43964 0.45222 0.46117 0.48912 0.49951 0.51404 0.53286 0.53685 0.53780 0.54157 0.54757 0.56768 0.57245 0.57878 0.58221 0.60254 0.61410 0.62514 0.64101 0.64219 0.65656 0.66200 0.66741 0.68561 0.69077 0.69392 0.70436 0.71668 0.72357 0.73046 0.75965 0.77054 0.77629 0.78396 0.79586 0.80111 0.80308 0.80828 0.81614 0.81878 0.82303 0.83834 0.85832 0.86563 0.87326 0.87871 0.88675 0.89095 0.89270 0.89899 0.90775 0.91587 0.92161 0.93053 0.93908 0.94472 0.96059 0.96352 0.97132 0.97172 0.97511 1.00378 1.01407 1.02692 1.03438 1.04256 1.05038 1.05357 1.06654 1.07480 1.07703 1.08312 1.09388 1.10545 1.11496 1.12220 1.13785 1.13901 1.14511 1.14629 1.16150 1.17640 1.18661 1.19401 1.20911 1.22631 1.24796 1.25621 1.26010 1.26584 1.29751 1.30811 1.31520 1.32703 1.33496 1.34549 1.35832 1.37024 1.38154 1.40584 1.40690 1.42456 1.43289 1.44078 1.46530 1.51318 1.51492 1.52773 1.53374 1.53554 1.55449 1.60911 1.63795 1.66064 1.66154 1.68546 1.68939 1.71085 1.73364 1.74880 1.75898 1.77337 1.77786 1.79636 1.79881 1.80114 1.81177 1.82910 1.83286 1.85838 1.87315 1.87969 1.88914 1.91103 1.91930 1.93331 1.94615 1.95443 1.96551 1.97001 1.97856 1.99217 1.99504 2.00199 2.00746 2.01437 2.02660 2.03521 2.06411 2.07184 2.07393 2.07878 2.09767 2.10401 2.11169 2.11694 2.11978 2.13128 2.13458 2.14536 2.14843 2.15527 2.15949 2.16446 2.17317 2.17911 2.18958 2.19660 2.19762 2.24408 2.26004 2.26192 2.26792 2.27185 2.29319 2.29776 2.30953 2.31484 2.32253 2.32622 2.34016 2.34586 2.35368 2.38002 2.38958 2.39607 2.40149 2.41325 2.44796 2.45146 2.45990 2.47014 2.48237 2.48843 2.49616 2.51142 2.51654 2.53820 2.54033 2.55037 2.57063 2.57692 2.58099 2.58560 2.61273 2.62109 2.62512 2.62729 2.63196 2.63747 2.64520 2.65852 2.67072 2.68204 2.68714 2.69513 2.70453 2.71521 2.72393 2.73182 2.74144 2.74681 2.76629 2.77188 2.78966 2.80616 2.81675 2.83343 2.83763 2.84121 2.85954 2.86151 2.87801 2.89002 2.89837 2.90305 2.91072 2.92580 2.93415 2.94497 2.96020 2.97618 3.00104 3.02649 3.03758 3.04474 3.06875 3.07599 3.08560 3.10501 3.11237 3.12531 3.14254 3.14998 3.16702 3.17627 3.20420 3.21913 3.23239 3.23738 3.24299 3.27166 3.29292 3.29512 3.31960 3.32729 3.36043 3.36583 3.37900 3.39848 3.41047 3.41957 3.42242 3.43758 3.45412 3.46836 3.47239 3.49779 3.49891 3.51932 3.52749 3.53685 3.54831 3.58396 3.60580 3.61238 3.64691 3.66810 3.67456 3.71923 3.74936 3.77766 3.79170 3.82733 3.83340 3.84321 3.85269 3.85418 3.88037 3.88781 3.89078 3.92381 3.94021 3.98804 4.02732 4.09100 4.11706 4.12569 4.16136 4.17295 4.17639 4.18583 4.19245 4.22550 4.34742 4.35768 4.38813 4.42929 4.44284 4.49330 4.53013 4.56769 4.60666 4.67763 4.73023 4.74101 4.77930 4.84961 4.86491 4.88147 4.90515 4.97650 4.98750 4.99678 5.00557 5.04258 5.04884 5.05970 5.07312 5.08130 5.10525 5.12004 5.15823 5.16080 5.20584 5.21902 5.22957 5.25438 5.28788 5.29003 5.30256 5.30754 5.32162 5.32866 5.34571 5.35186 5.38189 5.39181 5.40025 5.42722 5.47844 5.47970 5.48785 5.49494 5.51909 5.52848 5.56533 5.59212 5.60719 5.61861 5.63646 5.65010 5.66011 5.66428 5.68984 5.70080 5.72605 5.73420 5.74624 5.76219 5.77421 5.78429 5.78820 5.79504 5.79849 5.80405 5.81351 5.81536 5.84560 5.85429 5.86707 5.88188 5.89356 5.91175 5.91629 5.93193 5.93606 5.93877 5.94134 5.94516 5.96196 5.97696 5.99791 6.01616 6.01689 6.02471 6.03859 6.04567 6.04960 6.06049 6.06913 6.07448 6.07765 6.11502 6.12313 6.14696 6.14852 6.15490 6.16384 6.16746 6.17815 6.19889 6.21193 6.21440 6.22069 6.23039 6.24070 6.25599 6.27558 6.28001 6.30055 6.32851 6.33924 6.34164 6.35352 6.35416 6.36156 6.36720 6.37457 6.39428 6.39870 6.40504 6.43016 6.43815 6.44576 6.47542 6.48283 6.50422 6.50737 6.52812 6.53187 6.54843 6.55148 6.56523 6.57029 6.58055 6.58945 6.60727 6.61569 6.62809 6.63628 6.64209 6.68017 6.68181 6.69805 6.70582 6.72420 6.73171 6.75041 6.79036 6.79791 6.81078 6.84014 6.86685 6.88065 6.89515 6.90884 6.93560 6.94604 6.94667 6.96155 6.96949 7.00307 7.02338 7.04744 7.08911 7.09168 7.09510 7.11418 7.14521 7.16818 7.21384 7.23843 7.25578 7.27680 7.27876 7.28600 7.29675 7.30688 7.30901 7.31416 7.33214 7.34325 7.35773 7.36571 7.38000 7.39085 7.39565 7.44308 7.45736 7.46543 7.47270 7.47594 7.47983 7.48900 7.50481 7.51942 7.52526 7.54376 7.54482 7.55122 7.56078 7.57524 7.59504 7.60517 7.62025 7.66344 7.66736 7.67750 7.69224 7.71426 7.75654 7.76256 7.77110 7.77586 7.80431 7.81403 7.81865 7.83323 7.84509 7.86175 7.88566 7.91405 7.92101 7.95883 7.97650 7.97991 7.98494 8.00112 8.01681 8.05174 8.07509 8.08591 8.09606 8.09987 8.10366 8.11972 8.12691 8.13884 8.15704 8.15769 8.16469 8.17536 8.17715 8.20002 8.20745 8.21298 8.23859 8.25240 8.25695 8.25987 8.26667 8.28023 8.28344 8.29430 8.30878 8.31602 8.33103 8.35902 8.36585 8.39270 8.40175 8.41412 8.41646 8.45214 8.46103 8.47279 8.47357 8.49900 8.49996 8.56190 8.57151 8.61787 8.62743 8.67038 8.68713 8.69803 8.70096 8.70950 8.74450 8.74662 8.75540 8.76280 8.77598 8.78635 8.82262 8.84708 8.90102 8.91939 8.92989 8.95270 8.96415 9.17163 9.24118 9.33943 9.34872 9.35954 9.36782 9.50929 9.52124 9.53689 9.54259 9.55172 9.60695 9.62812 9.63963 9.64140 9.66400 9.67170 9.68392 9.69250 9.71124 9.72561 9.73185 9.78509 9.83206 9.90176 9.91597 9.94404 9.96667 10.01641 10.01753 10.01993 10.04463 10.12892 10.17560 10.21439 10.22783 10.23449 10.24837 10.26056 10.44316 10.51605 10.59494 10.60117 11.16042 11.61631 11.64518 11.99491 12.00854 12.10111 12.56772 12.57729 12.88896 13.16135 13.16564 28.05663 28.49066 28.55584 28.88117 28.95686 29.14591 29.17666 29.33767 145.57543 145.99517 146.04614 146.34313 146.42173 146.64642 146.67687 146.82777 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C H H H H C H H H C H H H -0.390291 -0.243407 -0.463916 0.448292 -0.480690 0.479892 0.233412 0.245045 0.221184 0.210753 -0.842003 0.248069 0.203825 0.261273 -0.842710 0.205246 0.256636 0.249390 -0.00000 -0.2669 0.3644 0.0178 0.4521 -44.9984 -43.7882 -52.5989 0.6580 -0.0805 0.5336 2.1301 3.3403 -5.4704 0.6580 -0.0805 0.5336 -153.5080 -201.7827 2.0463 -49.3659 -67.0377 0.0798 -63.4298 -76.2791 1.5771 0.6486 -1112.4716 -1160.5600 -77.1660 -325.4286 0.3438 -328.0508 -9.0079 3.3954 -13.1540 -377.0031 -224.3699 -220.8949 -2.7265 0.6640 -119.3094 GINC-NODE013 QSB14101 2026-03-03T00:00:00.000 0 sp ma-qzvp 0 1 Version=ES64L-G16RevC.01 HF=-310.8770511 RMSD=3.774e-09 Dipole=-0.1049975,0.143379,0.0069971 Quadrupole=1.5836848,2.4834143,-4.0670992,0.4892184,-0.0598331,0.3967057 PG=C01 [X(C8H10)] 0 0.6733163554 -0.0688317134 -0.1080311845 0 2.0607568087 -0.0711351202 -0.132544343 0 2.7674558988 1.1289609313 -0.0625168405 0 2.0894242269 2.3413348353 0.0322962292 0 0.6906721719 2.3239865738 0.0564190057 0 -0.0316044578 1.1360534105 -0.0128678305 0 0.1268595933 -1.0049534928 -0.1621554932 0 2.5986040143 -1.0095557677 -0.2056161309 0 3.8520359155 1.1206605534 -0.0811442876 0 0.1539955646 3.266065487 0.1320442891 0 2.8313299637 3.6516020243 0.1041909547 0 2.5480711474 4.2115740589 0.9984314639 0 3.9098730988 3.4927349433 0.1284606161 0 2.5993475957 4.2774046921 -0.7611538354 0 -1.5388437019 1.1352848031 0.0113862518 0 -1.93264675 2.1466346151 0.1172467137 0 -1.9417112939 0.7076400003 -0.9099291537 0 -1.9142887914 0.5338251656 0.8425971252