Gaussian 16 27-Oct-2025 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 geom=checkpoint guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:17,1,13,15,2,6,11,12,3,5,10,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3/rA:22nC2C3C3C3C3C3HHHCC3C3C3HC3HC3HHHHH/rB:s1;s2;s3;s4;s1s5;s2;s5;s6;s4;s10;s10;s11;s11;s12;s12;s13s15;s13;s15;s17;s10;s3;/rC:-2.0077,-2.6735,-.0152;-.7206,-3.148,-.0003;.3047,-2.1942,.0083;.0094,-.8325,.0019;-1.3241,-.4136,-.0134;-2.3637,-1.3444,-.0222;-.4943,-4.2079,.0048;-1.5464,.6498,-.0184;-3.3989,-1.0239,-.0341;1.1234,.2183,.011;1.0785,1.051,-1.2412;1.0531,1.056,1.2588;.9229,2.4013,-1.2196;1.1525,.5201,-2.1842;.8982,2.4062,1.2286;1.108,.5289,2.2051;.8206,3.1137,.0022;.8779,2.9477,-2.1553;.8342,2.9564,2.161;.6943,4.1881,-.0013;2.0684,-.3471,.0218;1.34,-2.5204,.0202; g16 Output=pbenzyne_PhH_ossts_ircf-spt-oss_qzvpd-t.log nprocshared=20 mem=90GB oldchk=pbenzyne_PhH_ossts_ircf-spt-oss chk=pbenzyne_PhH_ossts_ircf-spt-oss_qzvpd-t #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 qz 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 12 12 12 12 12 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /opt/software/gaussian/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 14 16 18 19 20 21 22 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 P 1 1.00 8.4063199228e-02 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 11 12 13 15 17 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 S 1 1.00 4.4981404899e-02 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 D 1 1.00 7.6889830417e-02 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 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 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 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 22 22 22 1.00e+00 60 F Grimme-D3 -0.0007967107 C-PCM UFF Total charges None On-the-fly selection Benzene 2.270600 2.253301 0.000000 1.371885 0.000000 2.361715 1.400378 0.000000 2.731060 2.427892 1.393413 0.000000 2.361070 2.800240 2.413302 1.397819 0.000000 1.376041 2.439948 2.800605 2.427761 1.395363 0.000000 2.155238 1.083787 2.166436 3.412823 3.884009 3.419806 0.000000 3.355192 3.886572 3.393448 2.148928 1.086381 2.155112 4.970353 0.000000 2.157976 3.418489 3.884316 3.413844 2.162782 1.083737 4.309941 2.496661 0.000000 4.262321 3.838310 2.547667 1.531394 2.527841 3.821304 4.712604 2.704521 4.689973 0.000000 4.990010 4.733767 3.562531 2.497136 3.070049 4.367165 5.628732 2.923397 5.080298 1.504473 0.000000 4.990160 4.733417 3.561990 2.497117 3.070735 4.367754 5.628153 2.924653 5.081161 1.504485 2.500093 0.000000 5.982734 5.914609 4.796725 3.575420 3.798393 5.124951 6.869432 3.257026 5.640527 2.513934 1.359354 2.822950 0.000000 4.989040 4.661846 3.590709 2.813318 3.423108 4.529169 5.464197 3.462854 5.265142 2.216033 1.084699 3.485813 2.126483 0.000000 5.982884 5.914349 4.796338 3.575424 3.798970 5.125478 6.868977 3.258176 5.641331 2.513941 2.822961 1.359343 2.448409 3.907606 0.000000 4.989326 4.661232 3.589770 2.813301 3.424214 4.530195 5.463157 3.464745 5.266638 2.216041 3.485808 1.084698 3.907593 4.389559 2.126468 0.000000 6.441434 6.448592 5.332920 4.028679 4.128197 5.478549 7.438746 3.416733 5.909788 2.911140 2.422205 2.422193 1.418032 3.408382 1.418034 3.408369 0.000000 6.671237 6.660138 5.607982 4.438189 4.553598 5.786151 7.599485 3.965361 6.210015 3.493257 2.115031 3.907064 1.084505 2.443304 3.427084 4.991746 2.164623 0.000000 6.671483 6.659738 5.607404 4.438200 4.554457 5.786985 7.598766 3.967037 6.211315 3.493268 3.907075 2.115026 3.427083 4.991758 1.084505 2.443295 2.164623 4.316579 0.000000 7.374457 7.471271 6.394165 5.067030 5.024871 6.321305 8.479692 4.188102 6.627196 3.992868 3.395025 3.395013 2.174715 4.292935 2.174717 4.292922 1.081795 2.492419 2.492418 0.000000 4.693434 3.952714 2.553922 2.115494 3.393300 4.543050 4.633962 3.749894 5.509264 1.101311 2.128324 2.128252 3.225943 2.541102 3.225880 2.540973 3.678886 4.124682 4.124593 4.738820 0.000000 3.351407 2.154136 1.085518 2.149409 3.396631 3.886119 2.492510 4.287501 4.969834 2.747326 3.796661 3.795687 5.092552 3.760184 5.091836 3.758449 5.658016 5.903132 5.902046 6.739522 2.292130 0.000000 2.3990660 0.5931435 0.5758964 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= 1317 1317 1317 1317 1317 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -463.081448268820 -463.115577020517 -0.034128751697 -463.155383674125 -0.039806653608 -463.156912964554 -0.001529290429 -463.157709922192 -0.000796957638 -463.157968180579 -0.000258258387 -463.158032402492 -0.000064221913 -463.158036029865 -0.000003627373 -463.158036865620 -0.000000835755 -463.158037147801 -0.000000282182 -463.158037222670 -0.000000074869 -463.158037241816 -0.000000019146 -463.158037244130 -0.000000002314 -463.158037244450 -0.000000000320 -463.158037244503 -0.000000000053 -463.158037244498 0.000000000005 -463.158037244 16 2.0442 4.610377784364e+02 -2.289138281512e+03 7.572678796323e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 12079595520 LenX= 12076033798 LenY= 12074268886 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. 2.0442 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C H H H C C C C H C H C H H H H H 13 13 13 13 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 0.46084 0.01521 0.04681 0.06169 0.04675 0.01535 0.01245 0.00277 0.01200 -0.02688 0.06112 0.06114 -0.04787 -0.00644 -0.04786 -0.00644 0.09499 0.00175 0.00175 -0.00937 0.02903 0.00285 259.03630 8.55141 26.31361 34.67602 26.27994 8.63035 27.83226 6.18255 26.82252 -15.10909 34.35589 34.36906 -26.90929 -14.38416 -26.90237 -14.38577 53.39249 3.91349 3.91178 -20.94771 64.88936 6.37976 92.43059 3.05136 9.38935 12.37327 9.37733 3.07952 9.93124 2.20609 9.57094 -5.39130 12.25904 12.26374 -9.60190 -5.13263 -9.59944 -5.13320 19.05177 1.39643 1.39582 -7.47466 23.15414 2.27646 86.40521 2.85244 8.77728 11.56668 8.76604 2.87877 9.28384 2.06228 8.94703 -5.03985 11.45989 11.46429 -8.97597 -4.79804 -8.97367 -4.79858 17.80982 1.30540 1.30483 -6.98740 21.64476 2.12806 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.274707 0.112875 0.013844 0.037079 0.007704 -0.009897 0.010668 0.001580 0.000124 0.012116 0.410558 0.410827 -0.146664 -0.003012 -0.146783 -0.003144 0.604608 -0.006867 -0.006907 -0.000919 0.001069 0.007847 0.132010 -0.006212 0.004567 0.048199 0.008753 0.113034 0.003015 0.007208 0.013777 -0.004831 -0.208756 -0.208806 0.078631 -0.013666 0.078561 -0.013860 -0.285539 0.005051 0.005009 0.043817 0.002538 0.000401 -0.406716 -0.106663 -0.018411 -0.085278 -0.016457 -0.103138 -0.013684 -0.008788 -0.013902 -0.007285 -0.201802 -0.202021 0.068033 0.016678 0.068222 0.017004 -0.319069 0.001816 0.001898 -0.042899 -0.003608 -0.008248 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.778778 -0.011220 0.045091 0.060535 0.048611 0.000928 -0.016890 0.002254 -0.015206 0.002145 0.064495 0.064557 -0.024817 0.002151 -0.024626 0.002654 0.110578 -0.000914 -0.000804 -0.005123 -0.006428 -0.001894 0.005398 0.002387 0.000227 0.001144 0.000140 0.000998 0.000303 0.000103 0.000187 0.000193 0.012851 -0.000712 -0.005243 -0.003420 0.000995 0.003007 0.009123 -0.001062 0.000888 0.000435 0.000061 0.000176 0.007029 -0.000368 0.000417 0.000306 0.000459 -0.000502 -0.000223 -0.000016 -0.000230 0.000016 0.006692 -0.005360 0.008130 0.024372 -0.008670 -0.024201 0.001051 0.005215 -0.005244 -0.000225 -0.000078 -0.000042 -0.674 0.7387 -0.009 -0.0107 0.0024 0.9999 0.7386 0.6741 0.0063 -0.5787 -0.4068 0.9855 -77.655 -54.583 132.238 -27.709 -19.477 47.186 -25.903 -18.207 44.11 1 C 13 -0.0107 0.0025 0.9999 0.093 0.9957 -0.0015 0.9956 -0.093 0.0109 -0.1067 -0.0073 0.1139 -14.317 -0.974 15.291 -5.109 -0.348 5.456 -4.776 -0.325 5.1 2 C 13 -0.6699 0.7424 -0.0089 -0.0105 0.0025 0.9999 0.7424 0.6699 0.0061 -0.0361 -0.0184 0.0545 -4.848 -2.471 7.318 -1.73 -0.882 2.611 -1.617 -0.824 2.441 3 C 13 -0.0106 0.0025 0.9999 0.7386 -0.674 0.0095 0.674 0.7387 0.0053 -0.0853 -0.0181 0.1034 -11.445 -2.435 13.88 -4.084 -0.869 4.953 -3.818 -0.812 4.63 4 C 13 0.7108 -0.7033 0.0093 -0.0107 0.0024 0.9999 0.7033 0.7109 0.0058 -0.0404 -0.0165 0.0568 -5.42 -2.208 7.628 -1.934 -0.788 2.722 -1.808 -0.737 2.544 5 C 13 -0.0107 0.0024 0.9999 0.9999 -0.0075 0.0107 0.0075 1.0 -0.0023 -0.1031 -0.0099 0.113 -13.842 -1.328 15.169 -4.939 -0.474 5.413 -4.617 -0.443 5.06 6 C 13 -0.0107 0.0025 0.9999 0.6241 0.7814 0.0047 0.7813 -0.6241 0.0099 -0.0137 -0.0105 0.0242 -7.303 -5.59 12.893 -2.606 -1.995 4.6 -2.436 -1.865 4.301 7 H 1 -0.0105 0.0025 0.9999 0.9434 -0.3314 0.0107 0.3314 0.9435 0.0011 -0.0088 8.0E-4 0.008 -4.689 0.421 4.268 -1.673 0.15 1.523 -1.564 0.141 1.424 8 H 1 -0.0106 0.0024 0.9999 0.8394 0.5434 0.0076 -0.5433 0.8395 -0.0078 -0.0139 -0.0097 0.0236 -7.419 -5.185 12.603 -2.647 -1.85 4.497 -2.475 -1.729 4.204 9 H 1 -0.0103 0.0026 0.9999 -0.1236 0.9923 -0.0039 0.9923 0.1236 0.0099 -0.0073 -0.0051 0.0124 -0.978 -0.684 1.662 -0.349 -0.244 0.593 -0.326 -0.228 0.554 10 C 13 -0.0897 0.9391 -0.3316 -0.0545 0.3278 0.9432 0.9945 0.1026 0.0217 -0.2173 -0.2002 0.4175 -29.157 -26.867 56.024 -10.404 -9.587 19.991 -9.726 -8.962 18.688 11 C 13 -0.0963 0.9405 0.326 0.0353 -0.3241 0.9454 0.9947 0.1026 -0.002 -0.2173 -0.2002 0.4175 -29.156 -26.866 56.022 -10.404 -9.587 19.99 -9.725 -8.962 18.687 12 C 13 0.994 0.1074 0.0199 0.0299 -0.4426 0.8962 -0.1051 0.8903 0.4432 -0.1495 0.0638 0.0856 -20.055 8.567 11.488 -7.156 3.057 4.099 -6.69 2.858 3.832 13 C 13 -0.1423 0.863 -0.4848 0.9881 0.1528 -0.0179 -0.0586 0.4816 0.8745 -0.0277 -0.0026 0.0303 -14.785 -1.396 16.182 -5.276 -0.498 5.774 -4.932 -0.466 5.398 14 H 1 0.9942 0.1074 -3.0E-4 -0.0479 0.4461 0.8937 -0.0961 0.8885 -0.4487 -0.1494 0.0638 0.0856 -20.054 8.567 11.487 -7.156 3.057 4.099 -6.689 2.858 3.832 15 C 13 -0.152 0.8649 0.4783 0.9875 0.1529 0.0373 0.0409 -0.478 0.8774 -0.0277 -0.0026 0.0303 -14.785 -1.398 16.183 -5.276 -0.499 5.774 -4.932 -0.466 5.398 16 H 1 -0.0101 0.002 0.9999 -0.1214 0.9926 -0.0032 0.9925 0.1215 0.0098 -0.3192 -0.2991 0.6182 -42.828 -40.132 82.96 -15.282 -14.32 29.602 -14.286 -13.387 27.673 17 C 13 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