Gaussian 16 6-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 0 222.99007 AuxInfo=1/0/N:1;2;3;4;5;7;8;13;17;6;9;10;11;12;14;15;16/rA:17nC0C0C0C0C0H0C0C0H0H0H0H0C0H0H0H0I0/rB:;;;;;;;;;;;;;;;;/rC:.3371,-2.0541,-1.7493;.1185,-2.0676,-.3586;.64,-3.151,.4012;-.5938,-1.0703,.3661;.4624,-3.2265,1.7646;1.1869,-3.9246,-.1258;-.783,-1.13,1.7441;-.2425,-2.2257,2.4318;.87,-4.0625,2.32;-.382,-2.2856,3.5049;.8931,-2.8629,-2.2033;-.0283,-1.2656,-2.3882;-1.534,-.0793,2.518;-1.5534,-.3328,3.5775;-1.0664,.9011,2.404;-2.5634,.009,2.1635;-1.4123,.5951,-.6965; g16 Output=mXyI_rad_d_maqzvp.log nprocshared=8 mem=45GB oldchk=mXyI_rad_d chk=mXyI_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 1 12 12 1 1 1 1 12 1 1 1 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 0 0 1 0 0 1 1 1 1 0 1 1 1 5 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 (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) 6 9 10 11 12 14 15 16 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 7 8 13 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 17 S 9 1.00 1.6788400000e+04 2.5266400000e+03 5.7198400000e+02 1.5043400000e+02 2.9540500000e+01 1.8457100000e+01 1.1528600000e+01 7.0828900000e+00 2.5040500000e+00 4.1000000000e-05 3.0300000000e-04 1.2470000000e-03 2.6590000000e-03 -5.3190000000e-02 3.4009600000e-01 -3.5235500000e-01 -5.4138500000e-01 7.1574900000e-01 S 3 1.00 2.5058617933e+01 1.5621979372e+01 3.3536325162e+00 4.0897754402e-02 -1.4269668187e-01 5.2916319279e-01 S 1 1.00 1.3540144781e+00 1.0000000000e+00 S 1 1.00 6.7430472704e-01 1.0000000000e+00 S 1 1.00 3.2727136949e-01 1.0000000000e+00 S 1 1.00 1.5749364119e-01 1.0000000000e+00 S 1 1.00 7.4377727841e-02 1.0000000000e+00 P 7 1.00 6.5627400000e+02 1.4923200000e+02 1.9015300000e+01 1.0737800000e+01 6.4420800000e+00 3.0920300000e+00 1.5787400000e+00 9.1000000000e-05 6.1300000000e-04 5.9923000000e-02 -2.4925800000e-01 -4.3750000000e-03 5.1399900000e-01 5.0721300000e-01 P 3 1.00 1.5660511893e+01 4.9250669812e+00 1.6692319982e+00 -2.2143803592e-02 2.3518064355e-01 7.3153925548e-01 P 1 1.00 7.7817898176e-01 1.0000000000e+00 P 1 1.00 3.5608843716e-01 1.0000000000e+00 P 1 1.00 1.5493242649e-01 1.0000000000e+00 P 1 1.00 6.4666212492e-02 1.0000000000e+00 D 8 1.00 3.1822407776e+02 9.5810227352e+01 3.5322295259e+01 1.3107447819e+01 6.2949152988e+00 3.6826101201e+00 2.0858950647e+00 1.1644342344e+00 1.0951692560e-04 9.1919139268e-04 4.7916935207e-03 -1.6280459996e-02 9.0889609141e-02 2.7483543784e-01 3.6067901632e-01 2.8384002219e-01 D 1 1.00 6.3180613129e-01 1.0000000000e+00 D 1 1.00 3.2215084697e-01 1.0000000000e+00 D 1 1.00 1.3490000000e-01 1.0000000000e+00 F 1 1.00 5.8780000000e-01 1.0000000000e+00 F 1 1.00 2.5000000000e-01 1.0000000000e+00 F 1 1.00 2.1780000000e+00 1.0000000000e+00 F 1 1.00 6.4253613600e+00 1.0000000000e+00 G 1 1.00 4.7390000000e-01 1.0000000000e+00 S 1 1.00 2.4792575947e-02 1.0000000000e+00 P 1 1.00 2.1555404164e-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 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 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 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 53 25 F and up 2 2 2 2 19.4586090 19.3492600 4.8237670 4.8843150 -21.84204000 -28.46819100 -0.24371300 -0.32080400 0.00000000 0.00000000 0.00000000 0.00000000 S - F 2 2 2 2 2 2 2 40.0158350 17.4297470 9.0054840 19.4586090 19.3492600 4.8237670 4.8843150 49.99429300 281.02531700 61.57332600 21.84204000 28.46819100 0.24371300 0.32080400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 2 2 2 2 15.3554660 14.9718330 8.9601640 8.2590960 19.4586090 19.3492600 4.8237670 4.8843150 67.44284100 134.88113700 14.67505100 29.37566600 21.84204000 28.46819100 0.24371300 0.32080400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 2 2 2 2 2 2 15.0689080 14.5553220 6.7186470 6.4563930 1.1917790 1.2911570 19.4586090 19.3492600 4.8237670 4.8843150 35.43952900 53.17605700 9.06719500 13.20693700 0.08933500 0.05238000 21.84204000 28.46819100 0.24371300 0.32080400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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 -0.0004543036 C-PCM UFF Total charges None On-the-fly selection Benzene 2.270600 2.253301 0.000000 1.407911 0.000000 2.433037 1.422331 0.000000 2.511893 1.423772 2.419299 0.000000 3.706446 2.443149 1.377014 2.778526 0.000000 2.618490 2.154986 1.084040 3.399956 2.141494 0.000000 3.783240 2.472477 2.813061 1.392202 2.438588 3.897061 0.000000 4.224589 2.818043 2.399698 2.392757 1.394112 3.386859 1.402019 0.000000 4.569127 3.423298 2.136701 3.861797 1.083318 2.470118 3.415235 2.150355 0.000000 5.308235 3.901812 3.380326 3.372450 2.151017 4.281341 2.143934 1.083770 2.475685 0.000000 1.081383 2.153043 2.632545 3.467890 4.007718 2.351435 4.625428 4.814527 4.679697 5.877282 0.000000 1.078601 2.187251 3.432484 2.818525 4.618566 3.696613 4.202834 4.919315 5.549440 5.991109 1.853262 0.000000 5.060764 3.867677 4.317781 2.548881 3.802364 5.401811 1.505610 2.506494 4.656665 2.677432 5.994195 5.267377 0.000000 5.908619 4.614888 4.779402 3.431835 3.965272 5.841639 2.142470 2.571812 4.622240 2.278345 6.767883 6.227752 1.089512 0.000000 5.287116 4.224844 4.831513 2.874553 4.447821 5.896183 2.154330 3.233704 5.328652 3.440275 6.263803 5.360730 1.092247 1.771084 0.000000 5.289547 4.226750 4.832556 2.876558 4.447795 5.897350 2.154763 3.233025 5.328234 3.438453 6.266082 5.363642 1.092298 1.770978 1.759225 0.000000 3.344737 3.089927 4.410296 2.138415 4.916907 5.244912 3.054284 4.371697 6.000136 5.197261 4.420782 2.870443 3.286779 4.375818 3.134750 3.138135 0.000000 1.8067851 0.7159583 0.5143962 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 993 993 993 993 993 MxSgAt= 17 MxSgA2= 17. 1 open 1 1 1 -416.464669540176 -510.939896001839 -94.475226461664 -455.125309222931 55.814586778908 -595.810573535528 -140.685264312596 -544.907814441620 50.902759093908 -603.708589206625 -58.800774765005 -606.270638459496 -2.562049252871 -606.878057549587 -0.607419090090 -607.243250094008 -0.365192544421 -607.252816985024 -0.009566891016 -607.255193533587 -0.002376548563 -607.255944160619 -0.000750627032 -607.256308064860 -0.000363904241 -607.256447480110 -0.000139415249 -607.256459457697 -0.000011977588 -607.256461616192 -0.000002158495 -607.256462489656 -0.000000873463 -607.256462799983 -0.000000310328 -607.256462896838 -0.000000096854 -607.256462920866 -0.000000024029 -607.256462924626 -0.000000003760 -607.256462925335 -0.000000000708 -607.256462925402 -0.000000000067 -607.256462925409 -0.000000000007 -607.256462925 24 0.7799 4.216380862618e+02 -2.417836032391e+03 8.543474847649e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 6039797760 LenX= 6037799696 LenY= 6036806684 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. 0.7799 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C C C H C C H H H H C H H H I 13 13 13 13 13 1 13 13 1 1 1 1 13 1 1 1 127 0.12561 -0.05419 0.03674 0.04494 -0.02510 -0.00326 -0.02591 0.03834 0.00109 -0.00366 -0.01248 -0.01270 0.00221 -0.00013 -0.00171 -0.00171 -0.00000 141.21476 -60.91476 41.30108 50.52425 -28.21549 -14.57356 -29.12879 43.09653 4.86765 -16.34725 -55.76858 -56.77197 2.48539 -0.57497 -7.63152 -7.65620 -0.00076 50.38894 -21.73590 14.73725 18.02831 -10.06799 -5.20021 -10.39388 15.37791 1.73690 -5.83311 -19.89962 -20.25765 0.88685 -0.20516 -2.72312 -2.73192 -0.00027 47.10417 -20.31898 13.77656 16.85308 -9.41167 -4.86122 -9.71632 14.37545 1.62367 -5.45286 -18.60240 -18.93709 0.82904 -0.19179 -2.54560 -2.55383 -0.00025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.490256 -0.088872 0.128148 0.137029 -0.052795 -0.000390 -0.053883 0.143447 -0.002470 -0.005144 0.011497 -0.004285 -0.001933 -0.000521 -0.001145 -0.000175 0.002359 -0.091614 0.006118 -0.026098 -0.024662 0.006757 0.005731 0.007464 -0.032846 -0.001724 -0.013336 0.021571 0.018538 0.000708 0.000549 0.000456 -0.000152 0.001198 -0.398642 0.082754 -0.102050 -0.112367 0.046038 -0.005342 0.046418 -0.110601 0.004194 0.018480 -0.033068 -0.014253 0.001225 -0.000028 0.000688 0.000328 -0.003558 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.537224 -0.089024 0.142756 0.151150 -0.055827 -0.007749 -0.055930 0.162916 -0.001433 0.007474 -0.021589 -0.005672 -0.002958 -0.001605 -0.001153 -0.001373 0.000374 0.148550 -0.029873 0.039237 0.045047 -0.017683 -0.003670 -0.015279 0.043444 -0.002246 -0.002514 -0.017897 0.028111 -0.001524 -0.001279 -0.000635 -0.001665 -0.000492 0.088210 -0.012676 0.022242 0.019356 -0.007293 0.006091 -0.011575 0.025226 0.001610 -0.001149 0.037919 -0.044141 0.001146 0.001700 0.001730 0.000981 0.002485 -0.1299 -0.053 0.9901 -0.5091 0.8604 -0.0207 0.8508 0.5068 0.1388 -0.4229 -0.4116 0.8345 -56.743 -55.235 111.978 -20.247 -19.709 39.957 -18.927 -18.424 37.352 1 C 13 0.8508 0.5069 0.1387 -0.4873 0.8598 -0.1529 -0.1968 0.0625 0.9785 -0.1468 0.0588 0.088 -19.696 7.894 11.802 -7.028 2.817 4.211 -6.57 2.633 3.937 2 C 13 -0.5242 0.7992 0.2941 0.0381 -0.323 0.9456 0.8508 0.5069 0.1388 -0.1115 -0.1081 0.2196 -14.967 -14.501 29.469 -5.341 -5.174 10.515 -4.993 -4.837 9.83 3 C 13 -0.4004 0.4543 0.7958 -0.3402 0.7327 -0.5894 0.8508 0.5068 0.1388 -0.124 -0.1104 0.2344 -16.637 -14.818 31.455 -5.937 -5.287 11.224 -5.55 -4.943 10.492 4 C 13 0.8508 0.5069 0.1388 -0.4553 0.8428 -0.2869 -0.2624 0.1809 0.9478 -0.0889 0.0394 0.0495 -11.935 5.287 6.648 -4.259 1.887 2.372 -3.981 1.764 2.218 5 C 13 0.0688 -0.3706 0.9262 0.8508 0.5066 0.1395 -0.5209 0.7785 0.3502 -0.0081 -0.0056 0.0137 -4.296 -2.99 7.287 -1.533 -1.067 2.6 -1.433 -0.998 2.431 6 H 1 0.851 0.5066 0.1386 -0.5252 0.8194 0.2298 0.0028 -0.2684 0.9633 -0.0897 0.0401 0.0496 -12.032 5.376 6.656 -4.293 1.918 2.375 -4.013 1.793 2.22 7 C 13 -0.5167 0.855 0.0454 -0.0957 -0.1104 0.9893 0.8508 0.5068 0.1389 -0.13 -0.1176 0.2476 -17.439 -15.783 33.223 -6.223 -5.632 11.855 -5.817 -5.265 11.082 8 C 13 0.8508 0.5067 0.1389 -0.4255 0.8196 -0.3837 -0.3083 0.2674 0.9129 -0.0037 -0.0017 0.0054 -1.969 -0.925 2.894 -0.703 -0.33 1.033 -0.657 -0.309 0.965 9 H 1 -0.5107 0.8597 -0.0082 0.8508 0.5067 0.139 -0.1236 -0.064 0.9903 -0.0178 -0.0011 0.0189 -9.479 -0.588 10.067 -3.382 -0.21 3.592 -3.162 -0.196 3.358 10 H 1 0.1068 -0.4253 0.8987 0.8508 0.5069 0.1388 -0.5146 0.7498 0.416 -0.0531 -0.0043 0.0574 -28.352 -2.286 30.638 -10.117 -0.816 10.932 -9.457 -0.763 10.22 11 H 1 -0.4006 0.4548 0.7954 0.8509 0.5067 0.1388 -0.3399 0.7324 -0.59 -0.0537 -0.0031 0.0567 -28.627 -1.642 30.269 -10.215 -0.586 10.801 -9.549 -0.548 10.097 12 H 1 0.8508 0.5069 0.1384 0.1965 -0.5512 0.8109 -0.4874 0.6627 0.5686 -0.0039 1.0E-4 0.0039 -0.529 0.01 0.519 -0.189 0.004 0.185 -0.176 0.003 0.173 13 C 13 0.8505 0.5082 0.1355 0.1927 -0.5408 0.8188 -0.4894 0.6702 0.5579 -0.0017 -0.0015 0.0031 -0.898 -0.775 1.673 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Version=ES64L-G16RevC.01 HF=-607.2564629 S2=0.77994 S2-1=0. 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