Gaussian 16 6-May-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 UM062X GenECP SP #pnosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,solvent=benzene) sp temperature=403.15 empiricaldispersion=gd3 guess=readgeom=checkpoint 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;12;15;16;17;18;20;22;7;8;9;10;11;13;14;19;21;23;24;25;26/rA:26nC0C0C0C0C0C0H0H0H0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9814,-2.852,-1.9973;.4457,-2.142,-.9197;-.4354,-1.0926,-1.1846;-.7753,-.7595,-2.4931;-.2348,-1.4735,-3.558;.6456,-2.5228,-3.3061;1.664,-3.6748,-1.8063;-.857,-.5321,-.3563;-1.4632,.0569,-2.6801;-.4996,-1.2171,-4.5769;1.0668,-3.0876,-4.1298;.8516,-2.4808,.4909;.1367,-2.0625,1.204;.8593,-3.5665,.6259;2.2741,-1.9429,.8537;2.3345,-.4491,.7433;2.6717,-2.4347,2.2125;2.619,.3528,1.805;2.1178,-.0136,-.2264;2.9472,-1.5959,3.2468;2.7055,-3.5098,2.3584;2.9166,-.1881,3.0808;2.6262,1.4295,1.6738;3.2034,-2.0082,4.2167;3.1354,.4655,3.9147;2.9485,-2.3827,.1007; g16 Output=BnC6H6_d_maqzvp.log nprocshared=8 mem=32GB oldchk=BnC6H6_d chk=BnC6H6_d_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 19 20 21 22 23 24 25 26 12 12 12 12 12 12 1 1 1 1 1 12 1 1 12 12 12 12 1 12 1 12 1 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 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 1 1 0 0 0 0 1 0 1 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 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 11 13 14 19 21 23 24 25 26 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 12 15 16 17 18 20 22 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 1 No pseudopotential on this center. 12 6 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 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 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 26 26 26 1.00e+00 60 F Grimme-D3 -0.0010719166 C-PCM UFF Total charges None On-the-fly selection Benzene 2.270600 2.253301 0.000000 1.397228 0.000000 2.400736 1.395590 0.000000 2.776789 2.424373 1.392427 0.000000 2.411554 2.805402 2.412120 1.391263 0.000000 1.390780 2.424841 2.777629 2.406067 1.392776 0.000000 1.085957 2.149338 3.385512 3.862730 3.394106 2.147958 0.000000 3.384491 2.146210 1.085342 2.150501 3.394715 3.862970 4.281861 0.000000 3.860631 3.402628 2.148110 1.083858 2.149775 3.390296 4.946571 2.472777 0.000000 3.394278 3.888941 3.395226 2.151130 1.083541 2.152076 4.289298 4.290760 2.479791 0.000000 2.147169 3.403559 3.861463 3.389950 2.150979 1.083854 2.469845 4.946804 4.288406 2.480423 0.000000 2.519094 1.506505 2.527992 3.809758 4.311460 3.802881 2.713432 2.726614 4.674793 5.394972 4.665343 0.000000 3.403680 2.147572 2.640659 4.024690 4.812604 4.562027 3.740831 2.400786 4.705054 5.876921 5.510438 1.092940 0.000000 2.721432 2.142273 3.327788 4.503258 4.804426 4.073757 2.564062 3.621864 5.427037 5.868163 4.784180 1.094082 1.765952 0.000000 3.259686 2.554908 3.495533 4.679771 5.096842 4.504714 3.232208 3.641142 5.518508 6.140968 5.253852 1.563482 2.169195 2.165565 0.000000 3.887806 3.032894 3.435510 4.499017 5.113803 4.852822 4.165853 3.376597 5.137849 6.076643 5.684611 2.527906 2.765020 3.450775 1.499015 0.000000 4.555601 3.853777 4.795339 6.068850 6.532252 5.879479 4.324810 4.761299 6.873337 7.591827 6.574702 2.505743 2.753511 2.661433 1.498784 2.492942 0.000000 5.235442 4.286152 4.511767 5.588590 6.343564 6.187655 5.493158 4.187696 6.071866 7.274510 7.033289 3.588873 3.515214 4.455115 2.508805 1.360655 2.817619 0.000000 3.533262 2.793994 2.932820 3.750305 4.331927 4.236545 4.013225 3.022511 4.341594 5.217873 5.078421 2.864426 3.188837 3.864341 2.216504 1.084794 3.480854 2.124121 0.000000 5.739490 4.890302 5.597475 6.892215 7.512945 7.006897 5.612595 5.346516 7.570374 8.557642 7.757192 3.573392 3.505631 3.887359 2.510002 2.820984 1.359793 2.446208 3.905632 0.000000 4.730438 4.209966 5.316079 6.573994 6.913453 6.107726 4.296104 5.378417 7.448885 7.976709 6.705236 2.825464 3.166407 2.532446 2.214851 3.480519 1.085513 3.903029 4.387438 2.123801 0.000000 6.052105 5.091850 5.499756 6.710083 7.460333 7.169441 6.132628 5.115853 7.240871 8.448024 7.988793 4.028428 3.842356 4.655411 2.907214 2.423017 2.420933 1.417320 3.406712 1.417889 3.405888 0.000000 5.874855 4.923062 4.889294 5.807400 6.632081 6.659110 6.252258 4.483577 6.128942 7.473060 7.517833 4.454137 4.314239 5.401905 3.488485 2.116703 3.901809 1.084667 2.439656 3.424941 4.987155 2.163436 0.000000 6.652999 5.831428 6.576687 7.900066 8.517785 7.962401 6.436076 6.291088 8.579478 9.574197 8.682938 4.431216 4.299317 4.562577 3.489634 3.905183 2.116891 3.425252 4.989746 1.084632 2.440449 2.164579 4.314769 0.000000 7.113156 6.115962 6.417239 7.606230 8.423705 8.201802 7.213623 5.930931 8.050175 9.388904 9.034221 5.061502 4.767701 5.679277 3.988957 3.396492 3.394602 2.174926 4.291106 2.175066 4.290654 1.081891 2.492020 2.492993 0.000000 2.913925 2.713468 3.842767 4.819653 4.934165 4.114516 2.637394 4.256190 5.757362 5.926872 4.683422 2.135146 3.037414 2.457992 1.102399 2.128030 2.130525 3.239791 2.531666 3.242941 2.535096 3.701093 4.136601 4.140834 4.763794 0.000000 2.1991488 0.4246811 0.3884572 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= 1423 1423 1423 1423 1423 MxSgAt= 26 MxSgA2= 26. 1 open 1 1 1 -503.095740896897 -503.126299737588 -0.030558840691 -503.157905251826 -0.031605514238 -503.157960822653 -0.000055570827 -503.157987903301 -0.000027080648 -503.157988459974 -0.000000556674 -503.157988619294 -0.000000159320 -503.157988629855 -0.000000010561 -503.157988631745 -0.000000001891 -503.157988632227 -0.000000000482 -503.157988632377 -0.000000000150 -503.157988632443 -0.000000000066 -503.157988632440 0.000000000002 -503.157988632 13 0.7820 5.008036885319e+02 -2.577988625050e+03 8.681806434363e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4290782469 LenY= 4288698777 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. 0.7820 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 C C C C C C H H H H H C H H C C C C H C H C H H H H 13 13 13 13 13 13 1 1 1 1 1 13 1 1 13 13 13 13 1 13 1 13 1 1 1 1 0.00101 -0.00029 0.00196 0.00006 0.00037 -0.00006 0.00014 0.00008 0.00002 -0.00002 0.00001 0.08012 -0.00134 -0.00065 -0.03140 0.06192 0.06157 -0.04729 -0.00653 -0.04697 -0.00632 0.09330 0.00177 0.00173 -0.00921 0.02806 1.13381 -0.32686 2.19964 0.07062 0.41437 -0.07130 0.61491 0.34664 0.08048 -0.07870 0.05205 90.06860 -5.99128 -2.89191 -35.29486 69.60442 69.21206 -53.15977 -29.18384 -52.79897 -28.25069 104.89159 7.91141 7.74751 -41.16229 125.44329 0.40457 -0.11663 0.78489 0.02520 0.14786 -0.02544 0.21941 0.12369 0.02872 -0.02808 0.01857 32.13872 -2.13784 -1.03190 -12.59408 24.83659 24.69658 -18.96873 -10.41352 -18.83999 -10.08055 37.42793 2.82299 2.76450 -14.68773 44.76128 0.37820 -0.10903 0.73372 0.02356 0.13822 -0.02378 0.20511 0.11563 0.02684 -0.02625 0.01736 30.04365 -1.99847 -0.96464 -11.77310 23.21754 23.08666 -17.73219 -9.73468 -17.61184 -9.42342 34.98807 2.63896 2.58429 -13.73026 41.84338 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 -0.001087 -0.003308 0.000823 -0.000481 0.000759 -0.000916 -0.000999 0.002478 0.000178 -0.000262 -0.000510 0.047588 0.009070 -0.002171 0.008249 0.372750 0.365300 -0.134773 -0.001292 -0.132375 -0.004530 0.557362 -0.005930 -0.006469 -0.000342 -0.005212 -0.000091 -0.001817 -0.001192 -0.001130 -0.000518 -0.000994 -0.000333 -0.001587 -0.000574 -0.000484 -0.000424 -0.021231 -0.004966 0.006395 -0.004747 -0.206951 -0.197158 0.063795 -0.018040 0.080052 0.029467 -0.306783 -0.002356 0.008373 -0.010793 0.000507 0.001178 0.005125 0.000369 0.001610 -0.000241 0.001910 0.001332 -0.000891 0.000396 0.000745 0.000934 -0.026357 -0.004104 -0.004224 -0.003502 -0.165799 -0.168142 0.070978 0.019332 0.052323 -0.024937 -0.250579 0.008286 -0.001903 0.011135 0.004705 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 0.001949 0.000696 0.001215 -0.000796 0.001763 -0.000546 0.000301 -0.000621 -0.000281 0.000065 0.000086 0.040597 0.000986 0.005361 -0.002799 -0.027782 -0.009132 0.008123 -0.005904 0.003740 -0.001114 -0.007956 0.000115 0.000740 0.009669 -0.003462 0.000562 0.002363 0.001376 0.001468 0.001050 0.001112 0.000930 0.002708 0.000910 0.000530 0.000383 0.035997 -0.002199 0.003113 -0.006545 -0.146535 -0.156016 0.054290 0.005695 0.053096 -0.005690 -0.210071 0.003651 0.001291 0.003568 -0.003916 0.000305 -0.002148 -0.001740 -0.000256 0.000215 0.000510 0.002214 0.000112 -0.000268 -0.000096 0.000434 0.016026 0.000960 0.001612 -0.000763 -0.000818 -0.003098 0.001659 -0.021066 0.007484 -0.008443 0.011286 -0.000177 0.002597 0.039948 0.004137 0.7941 -0.6039 -0.0689 -0.343 -0.5389 0.7694 0.5018 0.5873 0.6351 -0.0026 7.0E-4 0.0019 -0.351 0.096 0.256 -0.125 0.034 0.091 -0.117 0.032 0.085 1 C 13 0.8373 -0.4536 -0.3053 0.5014 0.8597 0.0975 0.2182 -0.2347 0.9472 -0.0045 -0.0017 0.0062 -0.61 -0.222 0.832 -0.218 -0.079 0.297 -0.204 -0.074 0.278 2 C 13 -0.4132 0.7395 0.5314 0.589 0.6621 -0.4634 0.6945 -0.1215 0.7091 -0.0031 0.0011 0.002 -0.419 0.148 0.27 -0.149 0.053 0.096 -0.14 0.05 0.09 3 C 13 0.6768 0.6966 -0.2379 -0.5622 0.6978 0.4439 0.4752 -0.1667 0.8639 -0.0018 -7.0E-4 0.0025 -0.244 -0.087 0.331 -0.087 -0.031 0.118 -0.081 -0.029 0.11 4 C 13 -0.6081 0.7384 0.2915 -0.1163 -0.4462 0.8874 0.7853 0.5057 0.3572 -0.0019 -5.0E-4 0.0024 -0.253 -0.065 0.318 -0.09 -0.023 0.114 -0.084 -0.022 0.106 5 C 13 0.7176 0.6298 -0.2972 -0.6242 0.771 0.1266 0.3089 0.0946 0.9464 -0.0019 -5.0E-4 0.0023 -0.249 -0.063 0.312 -0.089 -0.022 0.111 -0.083 -0.021 0.104 6 C 13 0.3367 0.7352 -0.5884 0.9145 -0.4043 0.0181 0.2245 0.5441 0.8084 -0.002 -0.0011 0.0031 -1.049 -0.594 1.644 -0.374 -0.212 0.587 -0.35 -0.198 0.548 7 H 1 -0.4724 -0.3901 0.7903 -0.1181 0.9166 0.3819 0.8734 -0.0871 0.4791 -0.0026 -0.0015 0.004 -1.369 -0.779 2.148 -0.488 -0.278 0.766 -0.457 -0.26 0.716 8 H 1 0.5313 0.81 -0.2483 -0.5405 0.5498 0.6368 0.6523 -0.2041 0.7299 -7.0E-4 -6.0E-4 0.0013 -0.361 -0.325 0.685 -0.129 -0.116 0.245 -0.12 -0.108 0.229 9 H 1 -0.6433 0.7014 0.3068 0.658 0.7114 -0.2467 0.3914 -0.0431 0.9192 -6.0E-4 -4.0E-4 0.001 -0.312 -0.208 0.52 -0.111 -0.074 0.186 -0.104 -0.07 0.174 10 H 1 0.9046 0.2956 -0.3072 -0.3593 0.9165 -0.1761 0.2294 0.2697 0.9352 -6.0E-4 -5.0E-4 0.0012 -0.327 -0.289 0.615 -0.117 -0.103 0.22 -0.109 -0.096 0.205 11 H 1 -0.4698 0.286 0.8351 -0.2296 0.8739 -0.4285 0.8524 0.393 0.3449 -0.0411 -0.0398 0.0809 -5.518 -5.335 10.852 -1.969 -1.904 3.872 -1.84 -1.779 3.62 12 C 13 -0.1403 0.7869 -0.6009 0.0883 0.6144 0.784 0.9862 0.057 -0.1557 -0.0059 -0.0036 0.0095 -3.135 -1.92 5.055 -1.119 -0.685 1.804 -1.046 -0.641 1.686 13 H 1 -0.6882 0.1936 0.6992 0.5681 -0.4556 0.6853 0.4513 0.8689 0.2036 -0.0068 -0.0027 0.0096 -3.65 -1.449 5.099 -1.303 -0.517 1.82 -1.218 -0.483 1.701 14 H 1 0.3964 0.5654 0.7233 -0.1205 0.8131 -0.5696 0.9101 -0.1386 -0.3905 -0.0077 -0.0038 0.0115 -1.031 -0.51 1.541 -0.368 -0.182 0.55 -0.344 -0.17 0.514 15 C 13 0.1782 0.8092 0.5598 0.1748 -0.5859 0.7913 0.9683 -0.0432 -0.2459 -0.2136 -0.1976 0.4112 -28.668 -26.511 55.178 -10.229 -9.46 19.689 -9.563 -8.843 18.406 16 C 13 0.2505 0.336 0.9079 -0.0758 0.9418 -0.3276 0.9651 -0.0132 -0.2614 -0.2123 -0.1953 0.4077 -28.494 -26.213 54.707 -10.167 -9.354 19.521 -9.505 -8.744 18.248 17 C 13 0.9702 -0.0353 -0.2397 -0.0064 0.9853 -0.1709 0.2422 0.1673 0.9557 -0.1485 0.0635 0.085 -19.925 8.515 11.41 -7.11 3.038 4.071 -6.646 2.84 3.806 18 C 13 0.1184 0.912 0.3927 0.9652 -0.0129 -0.2612 0.2331 -0.4099 0.8818 -0.0279 -0.0028 0.0306 -14.874 -1.469 16.343 -5.307 -0.524 5.832 -4.961 -0.49 5.452 19 H 1 0.9662 -0.0074 -0.2577 0.2301 -0.4257 0.8751 0.1162 0.9049 0.4096 -0.1466 0.0626 0.0839 -19.667 8.406 11.261 -7.018 3.0 4.018 -6.56 2.804 3.756 20 C 13 0.2429 0.1464 0.9589 0.97 -0.0294 -0.2412 -0.0071 0.9888 -0.1492 -0.0277 -0.0031 0.0307 -14.762 -1.644 16.406 -5.267 -0.587 5.854 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