Gaussian 16 3-Mar-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 0 0 0 0 0 216.1925999999999 AuxInfo=1/0/N:1;2;3;4;5;6;9;10;11;12;14;16;20;21;22;23;25;27;7;8;13;15;17;18;19;24;26;28;29;30;31/rA:31nC0C0C0C0C0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6405,-.9462,-.9713;2.002,-.8863,-1.2522;2.7461,.2549,-.9691;2.1332,1.3776,-.3893;.7863,1.2426,-.1287;-.0149,.1523,-.3916;.0865,-1.855,-1.1779;3.8107,.2694,-1.1742;-1.4631,.1535,-.0734;-1.9476,.9408,.9767;-2.3683,-.6139,-.8116;-3.3018,.953,1.2867;-1.2511,1.5365,1.557;-3.7234,-.6032,-.4997;-2.0173,-1.2059,-1.6489;-4.1948,.1783,.551;-3.6603,1.5644,2.1063;-4.4133,-1.1997,-1.0848;-5.2509,.1868,.7926;2.8679,2.6246,-.0676;3.9929,3.0145,-.7996;2.4306,3.4413,.9806;4.6704,4.1871,-.4833;4.3291,2.4118,-1.6353;3.1063,4.6137,1.2949;1.5606,3.144,1.5561;4.2312,4.9897,.5654;5.538,4.4783,-1.0635;2.7574,5.2327,2.113;4.7593,5.9035,.8101;2.4945,-1.7492,-1.6837; g16 Output=mterPh_rad_d_maqzvp.log nprocshared=8 mem=32GB oldchk=mterPh_rad_d chk=mterPh_rad_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 27 28 29 30 31 12 12 12 12 12 12 1 1 12 12 12 12 1 12 1 12 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 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 0 0 0 0 1 0 1 0 1 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 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 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 13 15 17 18 19 24 26 28 29 30 31 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 9 10 11 12 14 16 20 21 22 23 25 27 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 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 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 31 31 31 1.00e+00 60 F Grimme-D3 -0.0014213602 C-PCM UFF Total charges None On-the-fly selection Benzene 2.270600 2.253301 0.000000 1.391418 0.000000 2.424048 1.391438 0.000000 2.822474 2.426237 1.404353 0.000000 2.349916 2.696714 2.350030 1.378442 0.000000 1.404359 2.426307 2.822609 2.472940 1.378381 0.000000 1.084288 2.147788 3.401293 3.906453 3.344595 2.158249 0.000000 3.401312 2.147842 1.084281 2.158268 3.344710 3.906585 4.287533 0.000000 2.537850 3.804906 4.304618 3.811956 2.499808 1.482731 2.766891 5.388691 0.000000 3.748762 4.889235 5.127075 4.325392 2.964292 2.495809 4.073871 6.183402 1.398948 0.000000 3.031317 4.400862 5.190061 4.940403 3.723575 2.510384 2.775018 6.252360 1.397662 2.406682 0.000000 4.924105 6.161036 6.492521 5.703337 4.335883 3.776420 5.043784 7.557160 2.422735 1.389321 2.780159 0.000000 4.016748 4.933966 4.899153 3.907299 2.660661 2.690990 4.557613 5.889575 2.148404 1.084749 3.388629 2.149148 0.000000 4.402683 5.781524 6.542992 6.183416 4.886945 3.786192 4.067245 7.614388 2.421434 2.777941 1.390557 2.406298 3.862665 0.000000 2.755090 4.051416 5.028508 5.048490 4.020819 2.726747 2.251461 6.030554 2.153525 3.392191 1.083864 3.863727 4.287880 2.143557 0.000000 5.192510 6.541013 7.105829 6.508897 5.138734 4.284957 5.045143 8.189804 2.802292 2.410961 2.412564 1.392393 3.394408 1.391716 3.390777 0.000000 5.854184 7.024699 7.225989 6.310893 4.987103 4.639241 6.042962 8.261625 3.401368 2.144402 3.863758 1.083610 2.471147 3.390209 4.947319 2.150805 0.000000 5.061391 6.425050 7.306534 7.069767 5.823662 4.653382 4.548182 8.354630 3.399689 3.861498 2.144663 3.390175 4.946230 1.083598 2.461478 2.150021 4.288433 0.000000 6.253294 7.611621 8.189045 7.572298 6.197747 5.368371 6.044834 9.272976 3.885710 3.393334 3.394693 2.151815 4.290053 2.151101 4.284483 1.083419 2.480719 2.479632 0.000000 4.304446 3.805158 2.538315 1.482721 2.499302 3.811536 5.388521 2.767714 4.986344 5.207158 6.201576 6.534047 4.559593 7.351896 6.406145 7.499942 6.961864 8.287064 8.520478 0.000000 5.191855 4.402855 3.032986 2.511322 3.724517 4.941812 6.254285 2.776568 6.203281 6.537955 7.323332 7.862284 5.936182 8.527560 7.393006 8.769685 8.313784 9.407717 9.796944 1.397671 0.000000 5.124846 4.888432 3.748872 2.494827 2.961112 4.322143 6.181035 4.075351 5.203937 5.041915 6.533483 6.256678 4.185179 7.511363 6.949451 7.397831 6.472187 8.523108 8.344665 1.398913 2.406644 0.000000 6.544335 5.783650 4.404662 3.786792 4.886870 6.183838 7.615891 4.069954 7.352351 7.514469 8.526483 8.783405 6.800946 9.664500 8.669986 9.784279 9.109615 10.577915 10.773264 2.421380 1.390633 2.777720 0.000000 5.032143 4.054570 2.757153 2.728421 4.023456 5.051976 6.034451 2.251928 6.410055 6.955781 7.395188 8.300417 6.488159 8.673083 7.305129 9.078862 8.862766 9.474961 10.130277 2.153622 1.083886 3.392223 2.143685 0.000000 6.490625 6.160937 4.924933 3.775772 4.332799 5.700059 7.555075 5.046337 6.530306 6.255681 7.857311 7.380068 5.340927 8.779609 8.293730 8.575141 7.466200 9.798126 9.470702 2.422788 2.780328 1.389240 2.406278 3.863920 0.000000 4.895267 4.931974 4.016123 2.689415 2.655758 3.902040 5.885423 4.558604 4.554160 4.182908 5.929928 5.340010 3.238766 6.796141 6.480361 6.552085 5.482257 7.844026 7.464889 2.148364 3.388582 1.084721 3.862417 4.287927 2.148906 0.000000 7.105550 6.542179 5.194105 4.284951 5.137043 6.507341 8.189510 5.048186 7.498069 7.398621 8.766413 8.576782 6.554659 9.782112 9.073729 9.702939 8.739709 10.759103 10.631565 2.802312 2.412721 2.410807 1.391711 3.390946 1.392396 3.394168 0.000000 7.308790 6.427873 5.063659 4.654230 5.824224 7.071073 8.357195 4.550878 8.288467 8.526990 9.407628 9.802702 7.849415 10.578851 9.472871 10.762146 10.156130 11.457190 11.758521 3.399599 2.144625 3.861279 1.083600 2.461464 3.390179 4.945983 2.150042 0.000000 7.223068 7.024041 5.854773 4.638279 4.983069 6.306302 8.258351 6.045606 6.956352 6.469058 8.307203 7.464132 5.480839 9.104092 8.854722 8.736156 7.392140 10.149915 9.557138 3.401410 3.863920 2.144380 3.390201 4.947505 1.083604 2.470907 2.150823 4.288463 0.000000 8.188743 7.612933 6.255022 5.368361 6.195910 7.570549 9.272651 6.048148 8.518239 8.344944 9.793331 9.471860 7.466843 10.770704 10.124862 10.631131 9.560209 11.755078 11.527617 3.885728 3.394758 3.393272 2.150990 4.284524 2.151936 4.289917 1.083416 2.479501 2.480936 0.000000 2.142390 1.083300 2.142531 3.403351 3.779859 3.403320 2.462830 2.463101 4.677215 5.834884 5.069191 7.051401 5.943755 6.432558 4.544544 7.311401 7.951485 6.955434 8.358945 4.677771 5.071537 5.834729 6.435468 4.547759 7.052203 5.942419 7.313535 6.959124 7.951835 8.361368 0.000000 0.9386897 0.2121671 0.1769757 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= 1761 1761 1761 1761 1761 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -693.605537193615 -693.647555852174 -0.042018658559 -693.690874290483 -0.043318438309 -693.690942064253 -0.000067773770 -693.690968219665 -0.000026155412 -693.690968820389 -0.000000600724 -693.690968946285 -0.000000125897 -693.690968960949 -0.000000014663 -693.690968967205 -0.000000006256 -693.690968971205 -0.000000004001 -693.690968972229 -0.000000001024 -693.690968972351 -0.000000000121 -693.690968972342 0.000000000009 -693.690968972 13 0.7637 6.905211541277e+02 -3.791066900990e+03 1.315629486831e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4288295161 LenY= 4284970009 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. 0.7637 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 27 28 29 30 31 C C C C C C H H C C C C H C H C H H H C C C C H C H C H H H H 13 13 13 13 13 13 1 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 0.03953 -0.00726 0.03948 0.00368 0.43376 0.00375 0.00390 0.00390 0.02266 0.00143 -0.00269 0.00073 0.00030 0.00133 0.00023 -0.00056 0.00014 -0.00006 0.00013 0.02263 -0.00269 0.00152 0.00133 0.00023 0.00073 0.00031 -0.00055 -0.00006 0.00014 0.00013 0.00091 44.43757 -8.15850 44.38595 4.13528 487.62976 4.21989 17.44911 17.43624 25.47635 1.60751 -3.02521 0.81511 1.36286 1.49167 1.03172 -0.62467 0.60730 -0.27731 0.58737 25.43920 -3.02482 1.70665 1.49595 1.03537 0.81876 1.37778 -0.61512 -0.27818 0.61536 0.59088 4.06898 15.85643 -2.91116 15.83801 1.47557 173.99842 1.50576 6.22628 6.22168 9.09059 0.57360 -1.07947 0.29085 0.48630 0.53227 0.36814 -0.22290 0.21670 -0.09895 0.20959 9.07734 -1.07933 0.60898 0.53379 0.36945 0.29215 0.49163 -0.21949 -0.09926 0.21958 0.21084 1.45191 14.82278 -2.72138 14.80556 1.37938 162.65578 1.40760 5.82040 5.81610 8.49799 0.53621 -1.00910 0.27189 0.45460 0.49757 0.34414 -0.20837 0.20257 -0.09250 0.19593 8.48560 -1.00897 0.56928 0.49899 0.34536 0.27311 0.45958 -0.20518 -0.09279 0.20526 0.19710 1.35726 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 27 28 29 30 31 -0.026382 0.019277 -0.012779 0.102234 -0.252571 0.007633 -0.002446 0.008592 0.020664 0.010171 0.007091 0.002043 0.009921 0.000362 0.001299 0.005805 0.001839 0.000889 0.000782 0.015349 0.001581 0.010312 0.000879 0.002751 -0.000561 -0.003313 0.000534 0.000972 -0.000654 0.000316 0.001125 0.024794 0.019374 0.011166 -0.023072 0.432194 0.071478 0.006668 -0.004364 -0.006829 -0.004817 -0.004462 -0.001255 -0.010660 0.000905 0.000043 -0.004040 -0.001238 -0.000182 -0.000408 -0.001655 0.001117 -0.004821 0.000374 -0.001392 0.001334 0.002550 0.001279 -0.000261 0.001252 0.000060 0.000887 0.001588 -0.038651 0.001613 -0.079162 -0.179623 -0.079111 -0.004222 -0.004228 -0.013835 -0.005353 -0.002629 -0.000788 0.000739 -0.001267 -0.001342 -0.001765 -0.000601 -0.000707 -0.000374 -0.013693 -0.002698 -0.005492 -0.001253 -0.001359 -0.000774 0.000762 -0.001813 -0.000711 -0.000597 -0.000376 -0.002011 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 27 28 29 30 31 -0.027803 -0.000138 -0.035778 -0.001995 -0.579705 0.053807 0.004883 -0.001639 0.017351 0.012610 0.003406 -0.000136 0.002374 0.000147 0.002704 0.002263 -0.000229 0.000996 0.000473 0.020366 0.006695 0.012708 -0.000154 0.001858 0.001399 0.010203 0.005400 0.000952 0.001233 0.000751 0.000195 -0.006371 -0.016013 -0.013780 -0.051059 -0.248443 -0.001770 0.001061 -0.003492 -0.009328 -0.002820 0.001304 -0.000833 -0.013315 0.001650 0.001991 -0.000780 -0.001812 0.000597 -0.000087 0.011884 -0.006872 -0.007090 0.001424 -0.002207 0.002819 0.006629 -0.004594 -0.000489 0.000829 -0.000143 -0.000885 0.019707 0.028172 0.015475 0.032474 0.434913 0.060726 0.003452 0.000842 -0.008186 0.009852 0.007220 -0.002788 0.000166 -0.002618 0.001412 0.005789 0.000109 0.000224 0.000221 0.003946 0.002594 0.007464 -0.002757 -0.000985 -0.000701 0.011657 0.003640 -0.000396 0.001627 0.000190 0.001557 0.9074 0.4159 -0.06 0.2238 -0.3577 0.9066 -0.3556 0.8361 0.4177 -0.0387 -0.0078 0.0465 -5.194 -1.041 6.235 -1.853 -0.372 2.225 -1.732 -0.347 2.08 1 C 13 0.2013 -0.3545 0.9131 0.8686 0.4955 9.0E-4 -0.4528 0.793 0.4077 -0.0531 0.0192 0.0339 -7.128 2.574 4.554 -2.543 0.918 1.625 -2.378 0.859 1.519 2 C 13 0.8198 0.5694 0.0617 0.1931 -0.3762 0.9062 -0.5392 0.7309 0.4183 -0.0387 -0.0077 0.0464 -5.189 -1.04 6.228 -1.851 -0.371 2.222 -1.731 -0.347 2.078 3 C 13 0.2209 -0.3571 0.9076 0.1623 0.931 0.3269 0.9617 -0.0751 -0.2636 -0.1044 -0.012 0.1164 -14.005 -1.613 15.618 -4.997 -0.576 5.573 -4.671 -0.538 5.209 4 C 13 0.8686 0.4954 8.0E-4 0.1959 -0.3449 0.918 -0.4551 0.7972 0.3967 -0.5835 -0.3961 0.9795 -78.294 -53.147 131.44 -27.937 -18.964 46.901 -26.116 -17.728 43.844 5 C 13 0.1932 -0.3725 0.9077 0.8848 -0.3337 -0.3253 0.424 0.866 0.2651 -0.1044 -0.012 0.1164 -14.011 -1.611 15.622 -4.999 -0.575 5.574 -4.673 -0.537 5.211 6 C 13 0.3254 -0.381 0.8654 0.8661 -0.2472 -0.4345 0.3795 0.8909 0.2496 -0.0053 -0.0044 0.0097 -2.851 -2.333 5.184 -1.017 -0.832 1.85 -0.951 -0.778 1.729 7 H 1 0.1607 -0.4761 0.8646 0.2277 0.8702 0.4368 0.9604 -0.1267 -0.2482 -0.0053 -0.0044 0.0097 -2.849 -2.332 5.181 -1.017 -0.832 1.849 -0.95 -0.778 1.728 8 H 1 -0.0939 0.6309 0.7701 -0.496 0.641 -0.5857 0.8632 0.437 -0.2527 -0.0194 -0.0128 0.0322 -2.604 -1.714 4.318 -0.929 -0.612 1.541 -0.869 -0.572 1.44 9 C 13 -0.366 0.7219 -0.5872 -0.3971 0.4495 0.8002 0.8416 0.5261 0.1222 -0.0192 0.0016 0.0176 -2.58 0.212 2.368 -0.92 0.076 0.845 -0.86 0.071 0.79 10 C 13 -0.097 0.7607 -0.6419 -0.5062 0.5176 0.6899 0.857 0.3918 0.3348 -0.011 0.0018 0.0092 -1.475 0.246 1.229 -0.526 0.088 0.439 -0.492 0.082 0.41 11 C 13 0.112 0.7244 0.6802 -0.5814 0.6029 -0.5464 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