Gaussian 16 7-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:.737,-3.0211,-1.9708;.4159,-2.2197,-.8603;-.2295,-.9919,-1.0935;-.552,-.5907,-2.3827;-.232,-1.3998,-3.4721;.4146,-2.6169,-3.2586;1.238,-3.9705,-1.8097;-.4772,-.3593,-.2472;-1.056,.3558,-2.5413;-.4855,-1.0861,-4.4776;.6646,-3.252,-4.1006;.8117,-2.6079,.4784;.3325,-2.1015,1.3103;1.024,-3.6594,.6443;2.7194,-1.8793,.7935;2.5571,-.4697,.6381;2.9859,-2.3703,2.1071;2.3874,.336,1.746;2.4938,-.0514,-.3596;2.8112,-1.5521,3.2046;3.2571,-3.4117,2.2387;2.4783,-.2011,3.0368;2.202,1.3965,1.6177;2.9532,-1.9505,4.2028;2.3407,.4361,3.9018;3.0939,-2.4454,-.0537; g16 Output=BnC6H6_d_sC12C15_11ts_maqzvp.log nprocshared=8 mem=32GB oldchk=BnC6H6_d_sC12C15_11ts chk=BnC6H6_d_sC12C15_11ts_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 -0.0011134320 C-PCM UFF Total charges None On-the-fly selection Benzene 2.270600 2.253301 0.000000 1.406628 0.000000 2.412772 1.406502 0.000000 2.781785 2.430641 1.388172 0.000000 2.412844 2.813088 2.413329 1.394224 0.000000 1.387727 2.430937 2.782621 2.409779 1.394664 0.000000 1.085494 2.154701 3.396855 3.867277 3.396081 2.146995 0.000000 3.395588 2.152727 1.085208 2.149265 3.397426 3.867823 4.292300 0.000000 3.865750 3.409583 2.143756 1.083968 2.151109 3.393216 4.951241 2.471731 0.000000 3.394551 3.896415 3.395052 2.153690 1.083334 2.153953 4.290463 4.292329 2.480612 0.000000 2.143559 3.409867 3.866532 3.393203 2.151632 1.083914 2.468520 4.951733 4.290411 2.481084 0.000000 2.484921 1.449004 2.483242 3.756980 4.260939 3.758037 2.697003 2.691451 4.625028 5.344205 4.626458 0.000000 3.431418 2.175403 2.706504 4.086925 4.866452 4.598562 3.747984 2.473165 4.775066 5.932912 5.541826 1.085404 0.000000 2.707092 2.169429 3.421472 4.589477 4.860886 4.085413 2.482890 3.733430 5.531384 5.927397 4.775949 1.085405 1.829915 0.000000 3.588168 2.856100 3.611725 4.738269 5.209252 4.719694 3.652973 3.689423 5.510991 6.219710 5.482597 2.066295 2.452337 2.462776 0.000000 4.077841 3.145231 3.322130 4.336673 5.053526 4.938106 4.470706 3.162757 4.883176 5.983939 5.811889 2.764743 2.839621 3.538946 1.427381 0.000000 4.702144 3.928508 4.741571 5.986817 6.513392 5.955066 4.577885 4.645379 6.736212 7.553638 6.685931 2.726927 2.783456 2.765942 1.427451 2.440042 0.000000 5.273374 4.148623 4.083418 5.152187 6.091205 6.136548 5.701749 3.558394 5.498999 7.000610 7.072797 3.571567 3.217723 4.362937 2.434161 1.380375 2.795070 0.000000 3.808094 3.044632 2.973143 3.696049 4.351535 4.394198 4.363396 2.988986 4.186543 5.186946 5.252135 3.172910 3.415034 4.023099 2.172962 1.083695 3.421086 2.143563 0.000000 5.765794 4.765115 5.294619 6.591886 7.339089 6.974925 5.785002 4.914353 7.184077 8.372603 7.801490 3.541817 3.167639 3.766865 2.434923 2.796937 1.379985 2.423213 3.880218 0.000000 4.921677 4.370036 5.395844 6.620008 6.988187 6.239494 4.558314 5.425992 7.459594 8.032645 6.850799 3.118412 3.336432 2.755001 2.173892 3.421527 1.084163 3.878679 4.315682 2.142380 0.000000 6.005055 4.849310 5.001714 6.221389 7.151826 7.051727 6.263819 4.420951 6.627029 8.126077 7.971221 3.887900 3.346189 4.449564 2.811960 2.414979 2.413995 1.401022 3.399712 1.401516 3.398748 0.000000 5.876972 4.733630 4.355142 5.247534 6.296793 6.563550 6.440578 3.706572 5.384747 7.109012 7.528017 4.389309 3.978099 5.281719 3.417323 2.137426 3.878469 1.084209 2.468049 3.403459 4.961597 2.154618 0.000000 6.646076 5.669663 6.252891 7.583111 8.327802 7.909492 6.570538 5.839636 8.177742 9.376551 8.710791 4.346135 3.906045 4.393697 3.418025 3.880223 2.137553 3.403462 4.963103 1.084070 2.466822 2.155283 4.295199 0.000000 7.000816 5.782362 5.796406 6.994080 8.022714 8.018833 7.297615 5.078153 7.284139 8.973206 8.969395 4.829422 4.145859 5.396057 3.894387 3.393989 3.393058 2.158645 4.291922 2.158791 4.290808 1.083123 2.481685 2.482165 0.000000 3.092147 2.805919 3.773398 4.707061 4.882618 4.180775 2.975499 4.140218 5.590737 5.850613 4.788448 2.349020 3.099034 2.499078 1.085544 2.160992 2.164846 3.387353 2.486912 3.390354 2.493117 3.868752 4.283598 4.287498 4.951413 0.000000 2.0448601 0.4456554 0.3998395 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= 1420 1419 1419 1420 1420 MxSgAt= 26 MxSgA2= 26. 1 open 1 1 1 -503.072806686984 -503.103737238720 -0.030930551737 -503.135710928733 -0.031973690013 -503.135776313616 -0.000065384883 -503.135806169328 -0.000029855712 -503.135807324009 -0.000001154681 -503.135807503304 -0.000000179296 -503.135807518887 -0.000000015582 -503.135807522326 -0.000000003440 -503.135807523350 -0.000000001024 -503.135807523688 -0.000000000337 -503.135807523849 -0.000000000161 -503.135807523854 -0.000000000005 -503.135807524 13 0.7830 5.007819622246e+02 -2.576211464627e+03 8.673284712594e+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. 0.7830 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 0.01608 -0.02713 0.01770 -0.01127 0.01712 -0.01141 -0.00138 -0.00130 0.00049 -0.00163 0.00047 0.19876 -0.00878 -0.00826 -0.03032 0.04139 0.04237 -0.02688 -0.00388 -0.02657 -0.00365 0.04266 0.00119 0.00115 -0.00408 0.01290 18.07612 -30.50305 19.89882 -12.67164 19.24720 -12.82409 -6.15660 -5.82347 2.17265 -7.27063 2.10560 223.44891 -39.24911 -36.93808 -34.08827 46.53109 47.63364 -30.21479 -17.33446 -29.86420 -16.32807 47.95454 5.31680 5.12348 -18.22328 57.68309 6.45001 -10.88425 7.10039 -4.52155 6.86788 -4.57595 -2.19683 -2.07796 0.77526 -2.59434 0.75133 79.73213 -14.00506 -13.18042 -12.16354 16.60345 16.99687 -10.78139 -6.18537 -10.65629 -5.82626 17.11137 1.89717 1.82819 -6.50252 20.58276 6.02955 -10.17472 6.63753 -4.22680 6.42017 -4.27766 -2.05362 -1.94250 0.72472 -2.42522 0.70235 74.53453 -13.09209 -12.32122 -11.37062 15.52110 15.88887 -10.07857 -5.78215 -9.96163 -5.44646 15.99591 1.77349 1.70901 -6.07863 19.24101 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 0.064230 -0.052501 0.061227 -0.027786 0.075012 -0.026897 -0.001095 -0.000554 -0.001373 -0.001444 -0.001389 0.462933 0.006215 -0.008222 -0.103582 0.233154 0.232245 -0.089757 -0.000881 -0.082479 0.001243 0.257111 -0.003808 -0.003191 -0.001073 0.004921 -0.020429 0.007568 -0.015917 0.005042 -0.022905 0.006072 0.003653 0.001542 -0.001277 -0.005309 -0.000206 -0.166531 -0.015929 0.043014 0.046100 -0.106057 -0.104304 0.038408 -0.010603 0.039735 0.014980 -0.119809 -0.001413 0.003300 -0.005051 -0.001784 -0.043801 0.044933 -0.045310 0.022744 -0.052108 0.020826 -0.002558 -0.000988 0.002650 0.006753 0.001596 -0.296401 0.009714 -0.034792 0.057482 -0.127097 -0.127941 0.051350 0.011484 0.042744 -0.016223 -0.137303 0.005221 -0.000109 0.006124 -0.003136 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 0.059957 -0.036936 0.062006 -0.023628 0.068590 -0.023951 -0.003617 -0.001842 -0.000651 0.002040 -0.000908 0.314773 -0.005020 -0.002996 -0.046128 0.091515 0.081139 -0.021042 0.004756 -0.031606 -0.005792 0.092388 0.000291 -0.001581 0.001180 0.000197 -0.013971 0.007635 -0.016101 0.005560 -0.008917 0.006436 0.000237 0.000528 0.000789 0.003169 0.001189 0.062146 -0.025822 0.004777 -0.011725 -0.007381 0.008956 -0.000206 0.003910 0.006502 0.003514 0.005626 -0.000013 0.000085 -0.003813 -0.000411 -0.007563 -0.007240 -0.012277 0.001695 -0.007024 0.000748 0.001856 0.004590 -0.000067 -0.004784 -0.001085 0.028593 0.028240 -0.011507 -0.005410 -0.006545 -0.001024 0.003191 -0.012645 0.006675 -0.004469 0.007611 0.001559 0.002938 0.019198 -0.003488 -0.4549 0.8893 0.0481 0.1216 0.0086 0.9925 0.8822 0.4573 -0.112 -0.0515 -0.0456 0.0971 -6.912 -6.116 13.028 -2.466 -2.182 4.649 -2.306 -2.04 4.346 1 C 13 0.904 0.4263 -0.0331 -0.3833 0.8423 0.3789 0.1895 -0.3299 0.9248 -0.0702 0.0211 0.0491 -9.42 2.834 6.586 -3.361 1.011 2.35 -3.142 0.945 2.197 2 C 13 -0.3354 0.7591 0.558 0.3745 -0.436 0.8183 0.8644 0.4834 -0.1381 -0.0523 -0.0461 0.0985 -7.023 -6.191 13.214 -2.506 -2.209 4.715 -2.343 -2.065 4.408 3 C 13 0.8833 0.4601 -0.0898 -0.441 0.8806 0.1733 0.1588 -0.1135 0.9808 -0.0407 0.0172 0.0234 -5.456 2.309 3.146 -1.947 0.824 1.123 -1.82 0.77 1.05 4 C 13 -0.4121 0.8483 0.3324 0.2098 -0.2666 0.9407 0.8866 0.4574 -0.0681 -0.059 -0.0521 0.1111 -7.914 -6.992 14.907 -2.824 -2.495 5.319 -2.64 -2.332 4.972 5 C 13 0.8826 0.4596 -0.0989 -0.3582 0.7938 0.4915 0.3044 -0.3984 0.8652 -0.0401 0.0173 0.0227 -5.38 2.327 3.052 -1.92 0.83 1.089 -1.794 0.776 1.018 6 C 13 -0.6034 -0.4445 0.662 0.6598 0.1879 0.7275 -0.4478 0.8758 0.18 -0.004 -0.0019 0.0059 -2.145 -0.995 3.139 -0.765 -0.355 1.12 -0.715 -0.332 1.047 7 H 1 -0.3331 -0.601 0.7265 0.9213 -0.0434 0.3865 -0.2008 0.7981 0.5681 -0.005 -2.0E-4 0.0053 -2.682 -0.131 2.814 -0.957 -0.047 1.004 -0.895 -0.044 0.938 8 H 1 0.761 0.6378 -0.1188 -0.6196 0.7688 0.158 0.1922 -0.0466 0.9803 -0.002 -8.0E-4 0.0028 -1.089 -0.409 1.498 -0.389 -0.146 0.535 -0.363 -0.136 0.5 9 H 1 -0.4119 0.84 0.3532 0.882 0.465 -0.0771 0.229 -0.2797 0.9324 -0.0083 -6.0E-4 0.009 -4.44 -0.344 4.784 -1.584 -0.123 1.707 -1.481 -0.115 1.596 10 H 1 0.917 0.3455 -0.1995 -0.2034 0.8351 0.5112 0.3432 -0.4282 0.836 -0.002 -6.0E-4 0.0026 -1.062 -0.346 1.408 -0.379 -0.124 0.503 -0.354 -0.116 0.47 11 H 1 0.0921 -0.4037 0.9102 -0.3783 0.8314 0.407 0.9211 0.3818 0.0762 -0.3028 -0.2958 0.5985 -40.632 -39.687 80.32 -14.499 -14.161 28.66 -13.554 -13.238 26.792 12 C 13 -0.275 0.7474 -0.6047 0.7868 0.5364 0.3052 -0.5525 0.3919 0.7356 -0.0369 -0.0072 0.0442 -19.704 -3.854 23.559 -7.031 -1.375 8.406 -6.573 -1.286 7.858 13 H 1 -0.148 0.1352 0.9797 0.9866 0.0891 0.1368 -0.0688 0.9868 -0.1466 -0.0371 -0.0078 0.0449 -19.796 -4.178 23.973 -7.064 -1.491 8.554 -6.603 -1.394 7.997 14 H 1 0.9593 0.2728 0.0727 -0.2282 0.598 0.7683 -0.1661 0.7537 -0.6359 -0.1176 0.0568 0.0608 -15.779 7.616 8.163 -5.63 2.718 2.913 -5.263 2.54 2.723 15 C 13 -0.1761 0.7552 0.6314 0.172 -0.6079 0.7751 0.9692 0.2451 -0.0228 -0.1329 -0.1236 0.2565 -17.83 -16.586 34.416 -6.362 -5.918 12.28 -5.947 -5.533 11.48 16 C 13 -0.1114 0.3961 0.9114 -0.1939 0.8908 -0.4109 0.9747 0.2225 0.0224 -0.1295 -0.1215 0.251 -17.375 -16.303 33.679 -6.2 -5.817 12.017 -5.796 -5.438 11.234 17 C 13 0.9874 0.158 -0.0021 -0.1519 0.9452 -0.2892 -0.0437 0.2859 0.9573 -0.0931 0.0408 0.0523 -12.496 5.477 7.02 -4.459 1.954 2.505 -4.168 1.827 2.342 18 C 13 -0.323 0.8556 0.4046 0.9419 0.3322 0.0494 0.0921 -0.397 0.9132 -0.0184 0.001 0.0174 -9.806 0.534 9.271 -3.499 0.191 3.308 -3.271 0.178 3.093 19 H 1 0.9694 0.2381 -0.0592 0.1794 -0.5236 0.8328 -0.1673 0.818 0.5504 -0.0906 0.0399 0.0507 -12.163 5.361 6.802 -4.34 1.913 2.427 -4.057 1.788 2.269 20 C 13 -0.1525 0.1088 0.9823 0.9232 0.3704 0.1023 -0.3527 0.9225 -0.1569 -0.0173 -7.0E-4 0.018 -9.211 -0.369 9.58 -3.287 -0.132 3.418 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