Gaussian 16 29-Jul-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,save) sp temperature=403.15 guess=(read) geom=checkpoint empiricaldispersion=gd3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:6,1,14,13,5,2,15,11,8,7,4,3,9,10/E:(1,3)(2,4)(5,7)(6,8)(11,13)(12,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3/rA:23nC3C3C3C3C3C3C2C3C3C3C3HC3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s10;s11;s11;s13;s9s14;s1;s2;s5;s6;s8;s13;s14;s15;/rC:-4.3237,-1.6514,-.0141;-2.9623,-1.6589,-.0091;-2.2344,-.4267,-.01;-2.9554,.8219,-.0162;-4.3857,.7736,-.0212;-5.0447,-.4182,-.0202;-.8589,-.3344,-.0053;-2.2465,2.0261,-.017;-.8495,2.0599,-.012;-.1093,.8226,-.0058;1.3212,.8594,-.0007;1.8626,-.0791,.0039;1.9769,2.0526,-.0017;1.25,3.2824,-.0078;-.1118,3.2863,-.0128;-4.8723,-2.5855,-.0134;-2.4055,-2.5883,-.0045;-4.9335,1.7098,-.0259;-6.1279,-.4393,-.0241;-2.7965,2.9616,-.0217;3.0599,2.0775,.0021;1.7954,4.2186,-.0085;-.6634,4.2202,-.0175; g16 Output=anth_rad_d_qzvpd.log nprocshared=20 mem=80GB oldchk=anth_rad_d chk=anth_rad_d_qzvpd #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=2002101,72=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 Anthracene radical 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 12 12 12 12 12 12 12 12 12 12 12 1 12 12 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 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) 12 16 17 18 19 20 21 22 23 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 7 8 9 10 11 13 14 15 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 6 No pseudopotential on this center. 8 6 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 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 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 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 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 23 23 23 1.00e+00 60 F Grimme-D3 -0.0008052632 C-PCM UFF Total charges None On-the-fly selection Benzene 2.270600 2.253301 0.000000 1.361451 0.000000 2.421778 1.431085 0.000000 2.826550 2.480768 1.441816 0.000000 2.425844 2.818390 2.463519 1.431108 0.000000 1.428517 2.423980 2.810254 2.429536 1.361844 0.000000 3.706664 2.485627 1.378624 2.394281 3.696811 4.186612 0.000000 4.223577 3.753815 2.452808 1.397362 2.478870 3.715368 2.738164 0.000000 5.083693 4.277052 2.846275 2.442857 3.762869 4.872383 2.394394 1.397393 0.000000 4.886943 3.781192 2.465166 2.846137 4.276712 5.088959 1.378673 2.452747 1.441820 0.000000 6.178173 4.968943 3.781130 4.276850 5.707624 6.492854 2.485623 3.753677 2.480640 1.431021 0.000000 6.383069 5.077001 4.111818 4.901612 6.306310 6.915656 2.733518 4.617034 3.454176 2.168342 1.083447 0.000000 7.308721 6.178234 4.886946 5.083550 6.489888 7.443591 3.706717 4.223487 2.826431 2.421781 1.361478 2.134745 0.000000 7.443731 6.493055 5.089100 4.872381 6.168931 7.301886 4.186781 3.715410 2.429535 2.810372 2.424032 3.416825 1.428508 0.000000 6.490077 5.707874 4.276898 3.762921 4.957818 6.168979 3.696997 2.478956 1.431156 2.463637 2.818378 3.901784 2.425779 1.361825 0.000000 1.083317 2.122931 3.408654 3.909609 3.394265 2.174246 4.601605 5.306772 6.145167 5.856776 7.087145 7.186238 8.271870 8.480314 7.559157 0.000000 2.134817 1.083454 2.168341 3.454242 3.901802 3.416850 2.733438 4.617099 4.901719 4.111788 5.076908 4.951074 6.383028 6.915751 6.306463 2.466816 0.000000 3.416097 3.903075 3.442395 2.168281 1.084686 2.130876 4.558726 2.705603 4.099018 4.905172 6.312370 7.027727 6.918957 6.380447 5.072963 4.295816 4.986484 0.000000 2.173543 3.392411 3.893483 3.413950 2.122814 1.083427 5.270039 4.598158 5.840131 6.149466 7.561504 7.998674 8.479212 8.263462 7.076258 2.486582 4.298220 2.458662 0.000000 4.859264 4.623489 3.434668 2.145649 2.704214 4.059198 3.823458 1.085294 2.145706 3.434650 4.623408 5.563672 4.859243 4.059307 2.704350 5.922850 5.563703 2.476664 4.760677 0.000000 8.271832 7.087158 5.856743 6.145009 7.558955 8.480152 4.601615 5.306684 3.909491 3.408628 2.122936 2.466665 1.083317 2.174226 3.394204 9.201328 7.186134 8.001944 9.526297 5.922843 0.000000 8.479368 7.561713 6.149617 5.840156 7.076245 8.263489 5.270207 4.598233 3.413968 3.893600 3.392471 4.298179 2.173560 1.083427 2.122807 9.526471 7.998770 7.181382 9.190942 4.760837 2.486593 0.000000 6.919102 6.312578 4.905313 4.099038 5.072933 6.380455 4.558865 2.705655 2.168300 3.442475 3.903070 4.986473 3.416082 2.130914 1.084692 8.002091 7.027849 4.953439 7.181346 2.476781 4.295823 2.458742 0.000000 2.2240751 0.4519387 0.3756130 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= 1430 1430 1430 1430 1430 MxSgAt= 23 MxSgA2= 23. 1 open 1 1 1 -538.783150769988 -538.815807575936 -0.032656805947 -538.849470687151 -0.033663111215 -538.849515143909 -0.000044456758 -538.849540834381 -0.000025690473 -538.849543349285 -0.000002514903 -538.849543409848 -0.000000060563 -538.849543438150 -0.000000028302 -538.849543440190 -0.000000002040 -538.849543440902 -0.000000000712 -538.849543441304 -0.000000000402 -538.849543441599 -0.000000000295 -538.849543441676 -0.000000000077 -538.849543441723 -0.000000000047 -538.849543441724 -0.000000000001 -538.849543442 15 0.7748 5.364067035170e+02 -2.751787124426e+03 9.254552463821e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 10737418240 LenX= 10733187270 LenY= 10731089118 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. 0.7748 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C C C C C C H C C C H H H H H H H H 13 13 13 13 13 13 13 13 13 13 13 1 13 13 13 1 1 1 1 1 1 1 1 -0.00524 0.03306 0.01076 0.04400 0.00357 0.00448 0.45225 -0.01550 0.04401 0.01077 0.03304 -0.00062 -0.00524 0.00449 0.00357 0.00058 -0.00062 0.00183 -0.00031 0.00160 0.00058 -0.00031 0.00182 -5.88587 37.16299 12.09640 49.46911 4.01213 5.04039 508.41474 -17.42958 49.47112 12.10465 37.14727 -2.75857 -5.88621 5.04243 4.01322 2.57648 -2.75397 8.15788 -1.39044 7.13342 2.57451 -1.39086 8.15684 -2.10023 13.26068 4.31630 17.65181 1.43163 1.79854 181.41502 -6.21931 17.65252 4.31924 13.25507 -0.98433 -2.10035 1.79926 1.43202 0.91935 -0.98268 2.91093 -0.49614 2.54538 0.91865 -0.49629 2.91056 -1.96332 12.39624 4.03492 16.50112 1.33830 1.68129 169.58890 -5.81388 16.50179 4.03768 12.39100 -0.92016 -1.96343 1.68197 1.33866 0.85942 -0.91862 2.72117 -0.46380 2.37945 0.85876 -0.46394 2.72083 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 0.022617 0.005333 0.110430 -0.009579 0.024420 -0.005359 -0.197385 0.041191 -0.028583 0.006243 0.007181 0.013729 0.017898 -0.010574 0.006932 0.003391 0.001869 0.002146 0.003151 0.002249 -0.000448 -0.000841 -0.000690 0.013752 -0.015534 -0.008108 0.018744 0.004794 -0.012496 0.554917 0.047413 0.037751 0.096064 -0.017384 -0.004825 0.018473 -0.007276 0.022283 -0.001629 0.007037 -0.000323 -0.002295 0.000202 0.002210 0.001698 0.002512 -0.036369 0.010201 -0.102322 -0.009165 -0.029213 0.017855 -0.357532 -0.088604 -0.009168 -0.102308 0.010203 -0.008904 -0.036371 0.017850 -0.029215 -0.001762 -0.008906 -0.001823 -0.000856 -0.002451 -0.001762 -0.000856 -0.001823 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 0.002409 0.020926 -0.016099 -0.047809 -0.002945 0.000271 -0.675858 -0.005591 -0.037226 0.041889 0.019892 0.002713 0.005034 0.003177 0.006787 -0.000007 0.009312 -0.001118 0.000194 0.001840 0.002130 0.002416 0.000460 0.000207 -0.000077 0.000815 0.000134 0.000203 -0.000085 0.002496 0.000487 0.000035 0.000276 -0.000068 0.000074 0.000183 -0.000112 0.000113 0.000019 0.000013 0.000018 0.000014 0.000012 -0.000001 -0.000007 0.000003 -0.000134 0.000149 -0.000325 -0.000252 -0.000108 0.000087 -0.005038 -0.000407 -0.000267 -0.000408 0.000150 -0.000002 -0.000136 0.000083 -0.000121 -0.000000 -0.000012 -0.000008 0.000005 -0.000001 -0.000003 0.000002 -0.000011 -0.0036 0.0028 1.0 -0.2463 0.9692 -0.0036 0.9692 0.2463 0.0028 -0.0364 0.0131 0.0232 -4.881 1.763 3.117 -1.742 0.629 1.112 -1.628 0.588 1.04 1 C 13 -0.5262 0.8503 -0.0043 -0.0037 0.0028 1.0 0.8504 0.5262 0.0016 -0.0285 0.0102 0.0183 -3.822 1.369 2.453 -1.364 0.488 0.875 -1.275 0.457 0.818 2 C 13 -0.0036 0.0028 1.0 0.1322 0.9912 -0.0023 0.9912 -0.1322 0.004 -0.1023 -0.0103 0.1126 -13.731 -1.376 15.107 -4.9 -0.491 5.391 -4.58 -0.459 5.039 3 C 13 0.8013 0.5983 0.0012 -0.0036 0.0028 1.0 -0.5983 0.8012 -0.0044 -0.0453 -0.0092 0.0544 -6.076 -1.23 7.306 -2.168 -0.439 2.607 -2.027 -0.41 2.437 4 C 13 -0.0036 0.0028 1.0 0.1453 0.9894 -0.0023 0.9894 -0.1453 0.004 -0.0292 0.0044 0.0249 -3.92 0.585 3.335 -1.399 0.209 1.19 -1.308 0.195 1.112 5 C 13 -0.038 0.9993 -0.003 0.9993 0.038 0.0035 -0.0036 0.0028 1.0 -0.0125 -0.0053 0.0179 -1.678 -0.718 2.396 -0.599 -0.256 0.855 -0.56 -0.239 0.799 6 C 13 0.8621 0.5068 0.0017 -0.0036 0.0028 1.0 -0.5068 0.8621 -0.0043 -0.5947 -0.3576 0.9523 -79.805 -47.98 127.786 -28.476 -17.121 45.597 -26.62 -16.005 42.625 7 C 13 -0.0036 0.0028 1.0 0.862 0.5069 0.0017 -0.5069 0.862 -0.0043 -0.0886 0.0379 0.0507 -11.89 5.086 6.804 -4.243 1.815 2.428 -3.966 1.697 2.27 8 C 13 0.9125 0.4091 0.0021 -0.0036 0.0028 1.0 -0.4091 0.9125 -0.0041 -0.0453 -0.0092 0.0544 -6.075 -1.23 7.306 -2.168 -0.439 2.607 -2.027 -0.41 2.437 9 C 13 -0.0036 0.0028 1.0 0.9304 -0.3665 0.0044 0.3665 0.9304 -0.0013 -0.1023 -0.0103 0.1126 -13.729 -1.376 15.105 -4.899 -0.491 5.39 -4.58 -0.459 5.039 10 C 13 -0.4871 0.8733 -0.0042 -0.0035 0.0029 1.0 0.8733 0.4872 0.0017 -0.0285 0.0102 0.0183 -3.822 1.369 2.453 -1.364 0.489 0.875 -1.275 0.457 0.818 11 C 13 -0.0036 0.0028 1.0 -0.1418 0.9899 -0.0033 0.9899 0.1418 0.0032 -0.0089 -0.0052 0.0141 -4.751 -2.782 7.533 -1.695 -0.993 2.688 -1.585 -0.928 2.513 12 H 1 -0.0036 0.0028 1.0 0.727 -0.6866 0.0046 0.6866 0.727 5.0E-4 -0.0364 0.0131 0.0232 -4.881 1.764 3.117 -1.742 0.629 1.112 -1.628 0.588 1.04 13 C 13 0.8546 -0.5193 0.0046 0.5193 0.8546 -5.0E-4 -0.0036 0.0028 1.0 -0.0125 -0.0053 0.0179 -1.678 -0.717 2.395 -0.599 -0.256 0.855 -0.56 -0.239 0.799 14 C 13 -0.0037 0.0028 1.0 0.9352 -0.3541 0.0044 0.3542 0.9352 -0.0014 -0.0292 0.0044 0.0249 -3.92 0.585 3.335 -1.399 0.209 1.19 -1.308 0.195 1.112 15 C 13 -0.0036 0.0029 1.0 0.0014 1.0 -0.0029 1.0 -0.0014 0.0036 -0.0018 -0.0016 0.0034 -0.94 -0.869 1.809 -0.335 -0.31 0.646 -0.314 -0.29 0.604 16 H 1 -0.0036 0.0028 1.0 0.796 -0.6052 0.0046 0.6052 0.796 -1.0E-4 -0.0089 -0.0052 0.0141 -4.752 -2.781 7.532 -1.695 -0.992 2.688 -1.585 -0.927 2.512 17 H 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HF=-538.8495434 S2=0.774837 S2-1=0. 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