Gaussian 16 3-Mar-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 UM062X 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 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;10;14;7;8;9;11;12;13;15;16;17/rA:17nC0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.7541,.1746,-.0443;2.1463,.1651,-.0118;2.868,1.3661,.0255;2.1012,2.5104,.0316;.7277,2.6014,.0035;.0492,1.375,-.0383;.2131,-.7638,-.0756;2.6853,-.7771,-.0156;-1.0359,1.3705,-.0667;.0011,3.9215,.0339;-1.0406,3.796,-.2632;.0191,4.3461,1.0405;.4718,4.641,-.6374;4.3746,1.4,.0429;4.7622,1.7663,-.9105;4.74,2.0662,.826;4.7811,.4031,.2162; g16 Output=mXy_rad_d_maqzvp.log nprocshared=8 mem=32GB oldchk=mXy_rad_d chk=mXy_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 12 12 12 12 12 12 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 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 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 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 11 12 13 15 16 17 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 10 14 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 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 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 1 No pseudopotential on this center. 17 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 17 17 17 1.00e+00 60 F Grimme-D3 -0.0004040852 C-PCM UFF Total charges None On-the-fly selection Benzene 2.270600 2.253301 0.000000 1.392591 0.000000 2.427548 1.401716 0.000000 2.697441 2.346170 1.377435 0.000000 2.427352 2.819265 2.471257 1.376798 0.000000 1.391995 2.421211 2.819511 2.346238 1.402229 0.000000 1.083676 2.145699 3.405174 3.781117 3.405232 2.145360 0.000000 2.153148 1.085433 2.151378 3.339294 3.904674 3.403034 2.472929 0.000000 2.152799 3.403263 3.904958 3.339230 2.151823 1.085472 2.472896 4.296699 0.000000 3.822571 4.326055 3.840449 2.530160 1.507183 2.548023 4.691383 5.411467 2.755576 0.000000 4.047606 4.837682 4.611359 3.407437 2.150609 2.664537 4.732747 5.903944 2.433490 1.090468 0.000000 4.372433 4.807633 4.245772 2.953447 2.149797 3.161088 5.234003 5.871204 3.345653 1.092617 1.767807 0.000000 4.514437 4.819724 4.111717 2.764450 2.153222 3.347363 5.440119 5.885760 3.646287 1.090833 1.772401 1.762686 0.000000 3.823265 2.548259 1.507136 2.530137 3.839919 4.326266 4.691951 2.756271 5.411713 5.048363 5.929529 5.352139 5.118536 0.000000 4.398649 3.196008 2.150377 2.919219 4.220120 4.808926 5.271829 3.403376 5.872470 5.310790 6.181473 5.740924 5.171651 1.092401 0.000000 4.496986 3.323199 2.152988 2.791339 4.130551 4.819585 5.414315 3.607579 5.885734 5.150410 6.131375 5.246976 5.195069 1.091122 1.762325 0.000000 4.041860 2.655341 2.150269 3.414133 4.615987 4.837335 4.723697 2.416422 5.903629 5.938042 6.755239 6.237205 6.103968 1.090389 1.768646 1.771803 0.000000 3.6924850 1.7594226 1.2095007 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= 920 920 920 920 920 MxSgAt= 17 MxSgA2= 17. 1 open 1 1 1 -310.151924127001 -310.171205956323 -0.019281829322 -310.191167458691 -0.019961502368 -310.191203889126 -0.000036430435 -310.191219167596 -0.000015278470 -310.191219481476 -0.000000313880 -310.191219520137 -0.000000038661 -310.191219522590 -0.000000002453 -310.191219523491 -0.000000000901 -310.191219523688 -0.000000000197 -310.191219523780 -0.000000000092 -310.191219523822 -0.000000000041 -310.191219523829 -0.000000000008 -310.191219524 13 0.7617 3.087432991443e+02 -1.377227393060e+03 4.290928744517e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4293250355 LenY= 4292397503 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. 0.7617 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C C C C H H H C H H H C H H H 13 13 13 13 13 13 1 1 1 13 1 1 1 13 1 1 1 -0.00817 0.04185 0.01024 0.42409 0.01004 0.04175 0.00108 0.00386 0.00385 0.02623 0.00011 -0.00156 -0.00091 0.02593 -0.00149 -0.00103 0.00017 -9.17961 47.05204 11.51027 476.75468 11.28415 46.92997 4.81504 17.24056 17.20013 29.48536 0.49610 -6.99177 -4.08444 29.15550 -6.66838 -4.61181 0.77444 -3.27551 16.78934 4.10715 170.11793 4.02646 16.74578 1.71813 6.15186 6.13743 10.52111 0.17702 -2.49484 -1.45743 10.40341 -2.37944 -1.64561 0.27634 -3.06199 15.69487 3.83941 159.02824 3.76399 15.65415 1.60613 5.75083 5.73735 9.83526 0.16548 -2.33220 -1.36242 9.72523 -2.22433 -1.53833 0.25833 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.022822 -0.023747 0.003927 -0.187717 0.111322 -0.009405 0.001338 -0.002490 0.009397 0.016890 0.006623 0.003886 0.002462 0.028273 0.006877 0.009884 0.002033 0.029972 0.034974 0.099727 0.585332 -0.007572 0.020600 0.001538 0.008011 -0.003893 0.002674 -0.002440 -0.001103 0.003724 -0.008846 -0.003581 -0.004737 0.002365 -0.052794 -0.011228 -0.103654 -0.397615 -0.103749 -0.011195 -0.002876 -0.005521 -0.005504 -0.019564 -0.004183 -0.002782 -0.006186 -0.019427 -0.003296 -0.005146 -0.004398 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.006145 0.034255 -0.041284 0.666962 0.020656 0.042487 0.000175 -0.004661 0.002215 -0.025148 -0.002576 -0.006548 -0.008926 -0.017999 -0.005070 -0.004452 -0.005199 0.001879 0.000804 0.001245 0.017438 0.005740 0.000301 0.000110 0.000026 0.000444 -0.002500 0.001538 -0.004588 0.003352 -0.001573 -0.006142 0.006660 0.000515 0.001764 0.002561 0.002474 0.032600 0.003084 0.000827 0.000086 0.000128 0.000057 0.001841 -0.000076 0.004165 -0.005217 0.000823 0.001520 -0.000614 -0.000766 -0.0232 -0.0196 0.9995 0.8659 -0.5001 0.0103 0.4997 0.8657 0.0286 -0.0529 0.0193 0.0336 -7.095 2.589 4.506 -2.532 0.924 1.608 -2.367 0.864 1.503 1 C 13 0.9083 -0.4182 0.012 -0.0288 -0.0339 0.999 0.4173 0.9077 0.0429 -0.0395 -0.0113 0.0508 -5.301 -1.521 6.823 -1.892 -0.543 2.435 -1.768 -0.507 2.276 2 C 13 -0.0176 -0.0157 0.9997 0.9373 0.3478 0.022 -0.3481 0.9374 0.0086 -0.1037 -0.0114 0.1151 -13.918 -1.525 15.442 -4.966 -0.544 5.51 -4.642 -0.509 5.151 3 C 13 0.8663 -0.4994 0.0067 -0.0193 -0.02 0.9996 0.4991 0.8661 0.027 -0.5721 -0.3986 0.9707 -76.766 -53.489 130.255 -27.392 -19.086 46.478 -25.606 -17.842 43.448 4 C 13 -0.0241 -0.0268 0.9994 -0.1675 0.9856 0.0224 0.9856 0.1668 0.0282 -0.104 -0.011 0.115 -13.952 -1.478 15.43 -4.978 -0.527 5.506 -4.654 -0.493 5.147 5 C 13 0.8163 -0.5776 0.0082 -0.0146 -0.0065 0.9999 0.5774 0.8163 0.0137 -0.0395 -0.0112 0.0507 -5.295 -1.504 6.799 -1.89 -0.537 2.426 -1.766 -0.502 2.268 6 C 13 -0.0252 -0.0186 0.9995 0.8627 -0.5055 0.0124 0.505 0.8626 0.0288 -0.0029 0.0012 0.0016 -1.537 0.66 0.876 -0.548 0.236 0.313 -0.513 0.22 0.292 7 H 1 -0.0485 -0.0262 0.9985 0.9336 0.3542 0.0547 -0.3551 0.9348 0.0072 -0.0055 -0.0043 0.0098 -2.948 -2.271 5.219 -1.052 -0.81 1.862 -0.983 -0.758 1.741 8 H 1 -0.0307 0.0065 0.9995 -0.1598 0.9871 -0.0114 0.9867 0.1601 0.0293 -0.0055 -0.0043 0.0098 -2.944 -2.269 5.213 -1.05 -0.81 1.86 -0.982 -0.757 1.739 9 H 1 0.0516 -0.0242 0.9984 0.6027 0.7979 -0.0118 0.7963 -0.6024 -0.0557 -0.0197 -0.0164 0.0361 -2.649 -2.194 4.843 -0.945 -0.783 1.728 -0.883 -0.732 1.615 10 C 13 -0.1787 -0.1925 0.9649 0.2164 0.949 0.2294 0.9598 -0.2498 0.128 -0.0045 -0.003 0.0075 -2.376 -1.625 4.001 -0.848 -0.58 1.428 -0.792 -0.542 1.335 11 H 1 0.2026 0.7538 -0.6251 0.6398 0.3813 0.6672 0.7413 -0.5352 -0.405 -0.0063 -0.0048 0.0111 -3.371 -2.562 5.933 -1.203 -0.914 2.117 -1.124 -0.855 1.979 12 H 1 0.0945 0.4493 0.8884 0.7625 0.5411 -0.3547 -0.6401 0.7109 -0.2914 -0.0085 -0.0054 0.0139 -4.518 -2.898 7.416 -1.612 -1.034 2.646 -1.507 -0.967 2.474 13 H 1 0.0104 -0.0595 0.9982 0.3767 0.9249 0.0512 0.9263 -0.3755 -0.0321 -0.0195 -0.0161 0.0356 -2.616 -2.165 4.78 -0.933 -0.772 1.706 -0.872 -0.722 1.595 14 C 13 0.5065 0.488 0.7109 0.0426 0.8093 -0.5859 0.8612 -0.3271 -0.3891 -0.0066 -0.0049 0.0116 -3.537 -2.64 6.177 -1.262 -0.942 2.204 -1.18 -0.881 2.06 15 H 1 -0.4028 -0.3827 0.8314 0.0671 0.8936 0.4438 0.9128 -0.2345 0.3343 -0.0081 -0.0054 0.0135 -4.317 -2.869 7.185 -1.54 -1.024 2.564 -1.44 -0.957 2.397 16 H 1 PT16606.500S Tue Mar 3 17:47:39 2026 -10.54520 -10.53813 -10.53812 -0.97425 -0.88751 -0.85657 -0.78715 -0.77573 -0.67077 -0.66251 -0.56862 -0.54482 -0.50315 -0.50018 -0.48274 -0.47528 -0.47426 -0.44139 -0.43420 -0.42109 -0.40816 -0.31143 -0.29905 -0.29774 0.00332 0.00658 0.01005 0.01188 0.01461 0.02033 0.02525 0.02693 0.03535 0.04069 0.04247 0.04973 0.05014 0.05816 0.06677 0.06727 0.06835 0.07680 0.08348 0.08410 0.09481 0.09804 0.10172 0.10309 0.10485 0.10915 0.11671 0.12454 0.12648 0.13299 0.14113 0.14734 0.15401 0.15815 0.16169 0.17288 0.17950 0.19647 0.20185 0.21102 0.22093 0.22172 0.22814 0.23345 0.23969 0.25387 0.25556 0.25960 0.26319 0.26707 0.27632 0.27968 0.28219 0.29065 0.30340 0.30442 0.31749 0.32186 0.33136 0.33200 0.33873 0.34420 0.34610 0.35349 0.35653 0.36231 0.36632 0.38646 0.39078 0.39369 0.39855 0.41136 0.42284 0.42410 0.43926 0.43988 0.45165 0.45342 0.48054 0.48971 0.50388 0.52323 0.53038 0.55011 0.55608 0.56021 0.57268 0.57639 0.58057 0.59632 0.61440 0.61731 0.63705 0.65120 0.66069 0.66763 0.67006 0.67850 0.69151 0.70671 0.71819 0.71975 0.73062 0.73563 0.74305 0.77424 0.77578 0.78858 0.78997 0.79551 0.79905 0.80736 0.81629 0.82523 0.84011 0.84748 0.86361 0.86575 0.87228 0.88002 0.88252 0.88384 0.90038 0.90256 0.90964 0.91740 0.91975 0.92422 0.92966 0.94757 0.96348 0.96900 0.97771 0.98016 0.99486 1.00190 1.02094 1.02487 1.03291 1.04121 1.04805 1.05376 1.07154 1.07567 1.07833 1.08797 1.09050 1.10753 1.11246 1.13325 1.14417 1.14871 1.15056 1.16475 1.17563 1.19512 1.21069 1.21589 1.22335 1.24195 1.24332 1.26939 1.28780 1.30103 1.30539 1.32085 1.33043 1.34715 1.35492 1.37340 1.38869 1.40091 1.40536 1.42323 1.42932 1.45493 1.47753 1.47899 1.48905 1.52035 1.52521 1.54352 1.55707 1.61390 1.64523 1.64890 1.65909 1.67609 1.68765 1.70077 1.72030 1.76217 1.76784 1.78750 1.79074 1.80559 1.81051 1.82498 1.83851 1.84846 1.85608 1.86178 1.88191 1.88885 1.90785 1.92931 1.93431 1.93807 1.95927 1.97232 1.97724 1.98606 1.99247 1.99922 2.00334 2.00363 2.02528 2.02978 2.03748 2.05063 2.06049 2.06182 2.07773 2.09011 2.10970 2.11098 2.11973 2.12399 2.13004 2.13342 2.14561 2.15206 2.15424 2.16105 2.17773 2.18683 2.19334 2.20433 2.21390 2.22924 2.24839 2.26620 2.27903 2.28342 2.29204 2.30574 2.30870 2.31740 2.32422 2.33122 2.33963 2.35736 2.36087 2.38935 2.39654 2.40526 2.41196 2.41332 2.42747 2.43515 2.45616 2.46942 2.47210 2.48648 2.49197 2.49925 2.50717 2.51129 2.54818 2.55146 2.56784 2.57077 2.58445 2.59846 2.60005 2.61490 2.61875 2.62287 2.64287 2.65237 2.65298 2.68440 2.69029 2.69511 2.69754 2.70143 2.71282 2.71861 2.73404 2.75967 2.77098 2.77808 2.78069 2.78438 2.79458 2.81099 2.83377 2.84773 2.85258 2.85951 2.86932 2.87200 2.87461 2.90901 2.91746 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