Gaussian 16 10-Aug-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 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:25,6,14,1,13,5,15,2,11,8,4,9,3,10,7,24/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:28nC3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHH2CHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s10;s11;s11;s13;s9s14;s1;s2;s5;s6;s8;s13;s14;s15;s7;s24;s25;s25;s25;/rC:-4.7584,-.8686,-.106;-3.3971,-.8895,-.0766;-2.6491,.331,-.0433;-3.3607,1.5824,-.0413;-4.7912,1.5543,-.0727;-5.466,.3719,-.1039;-1.2616,.3724,-.0127;-2.6416,2.7789,-.0092;-1.2456,2.7947,.0212;-.5242,1.5484,.0196;.9067,1.5791,.0511;1.4443,.6382,.0496;1.5758,2.7648,.0822;.8621,4.0016,.084;-.4993,4.0154,.0545;-5.3162,-1.7971,-.1313;-2.856,-1.8288,-.078;-5.3264,2.4979,-.0712;-6.5493,.3641,-.1275;-3.1814,3.7209,-.0078;2.6589,2.7775,.1058;1.4153,4.9329,.1093;-1.0441,4.9536,.0558;-.5905,-.8455,-.0146;-.0275,-2.0075,-.0176;1.0434,-1.8211,.008;-.3936,-2.5057,.8771;-.3543,-2.4821,-.94; g16 Output=anth_rad_CH4_d_r_sCH_32ts_qzvpd.log nprocshared=20 mem=80GB oldchk=anth_rad_CH4_d_r_sCH_32ts chk=anth_rad_CH4_d_r_sCH_32ts_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=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 qzvpd 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 12 12 12 12 12 12 12 12 12 12 12 1 12 12 12 1 1 1 1 1 1 1 1 1 12 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 1.0078250 12.0000000 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 1 0 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 1.0000000 3.6000000 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 24 26 27 28 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 25 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. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 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 28 28 28 1.00e+00 60 F Grimme-D3 -0.0012847702 C-PCM UFF Total charges None On-the-fly selection Benzene 2.270600 2.253301 0.000000 1.361776 0.000000 2.427438 1.431893 0.000000 2.822267 2.472385 1.439576 0.000000 2.423328 2.813408 2.466952 1.431084 0.000000 1.428095 2.423244 2.817937 2.429362 1.361824 0.000000 3.711684 2.481297 1.388433 2.423090 3.722709 4.205458 0.000000 4.218365 3.745957 2.448103 1.396344 2.474776 3.712210 2.774117 0.000000 5.076981 4.267483 2.836078 2.438714 3.757494 4.868075 2.422561 1.396436 0.000000 4.877131 3.769115 2.449699 2.837369 4.267977 5.081481 1.388484 2.449103 1.439928 0.000000 6.173330 4.963203 3.769656 4.268451 5.699311 6.487983 2.482320 3.746138 2.471989 1.431613 0.000000 6.385036 5.078314 4.105940 4.897766 6.303614 6.917204 2.719641 4.613073 3.447666 2.168979 1.083654 0.000000 7.304737 6.173215 4.877323 5.077645 6.482883 7.439652 3.712588 4.218393 2.822181 2.427638 1.361751 2.130856 0.000000 7.439410 6.487602 5.081070 4.868271 6.162229 7.297631 4.206017 3.712027 2.429558 2.818503 2.423124 3.413596 1.428020 0.000000 6.482216 5.698427 4.266787 3.757155 4.949074 6.161894 3.722527 2.474317 1.431161 2.467340 2.812907 3.896553 2.423019 1.361768 0.000000 1.083480 2.123619 3.413285 3.905545 3.392784 2.174313 4.600089 5.301747 6.138226 5.846270 7.082188 7.188074 8.267789 8.476008 7.551316 0.000000 2.131166 1.084045 2.170015 3.448539 3.897447 3.414053 2.718772 4.613199 4.896913 4.105202 5.078293 4.959385 6.384962 6.916951 6.302887 2.460964 0.000000 3.414254 3.898254 3.444455 2.168636 1.084848 2.130881 4.587389 2.700216 4.092674 4.896012 6.301683 7.022521 6.909079 6.370430 5.061562 4.295453 4.982289 0.000000 2.174204 3.392646 3.901256 3.414462 2.123768 1.083503 5.288940 4.595135 5.836007 6.142122 7.556463 8.000246 8.474902 8.258566 7.068727 2.488242 4.295500 2.460002 0.000000 4.853837 4.615867 3.431538 2.146212 2.699943 4.055214 3.859788 1.085671 2.146187 3.432308 4.615532 5.559048 4.853147 4.054212 2.698903 5.917836 5.559628 2.469977 4.756544 0.000000 8.267771 7.082064 5.846557 6.138905 7.551981 8.476236 4.600989 5.301764 3.905455 3.413271 2.123508 2.460672 1.083470 2.174349 3.392600 9.197083 7.187948 7.992210 9.522078 5.917116 0.000000 8.474552 7.556018 6.141588 5.835957 7.068806 8.258390 5.289496 4.594740 3.414648 3.901818 3.392611 4.295199 2.174246 1.083498 2.123773 9.521753 7.999979 7.170207 9.184964 4.755190 2.488502 0.000000 6.907969 6.300412 4.894230 4.091566 5.060869 6.369570 4.586857 2.699146 2.168571 3.444771 3.897752 4.981394 3.413985 2.130804 1.084848 7.991110 7.021505 4.938097 7.169644 2.468135 4.295367 2.459996 0.000000 4.168947 2.807611 2.371209 3.683671 4.838161 5.025990 1.390530 4.164512 3.698804 2.395120 2.850451 2.519179 4.211485 5.061077 4.862272 4.821945 2.470489 5.797428 6.081316 5.250170 4.868243 6.117907 5.817216 0.000000 4.866893 3.550766 3.513132 4.898820 5.948286 5.936896 2.680827 5.453725 4.954376 3.590657 3.706942 3.028299 5.035383 6.075454 6.041791 5.294129 2.834825 6.955583 6.940479 6.539206 5.488919 7.089916 7.035286 1.291216 0.000000 5.880624 4.538020 4.274204 5.566217 6.741095 6.869854 3.181952 5.894017 5.152154 3.716361 3.403241 2.492121 4.617254 5.826029 6.037130 6.361217 3.900419 7.696421 7.902062 6.968678 4.875072 6.764985 7.089139 1.903185 1.087325 0.000000 4.764247 3.541586 3.739165 5.134204 6.060064 5.913748 3.135050 5.810854 5.436208 4.145923 4.365705 3.734597 5.682322 6.674685 6.573668 5.074531 2.726501 7.089989 6.865655 6.879316 6.150233 7.693831 7.532513 1.894777 1.087550 1.813630 0.000000 4.763892 3.541224 3.739422 5.134751 6.060494 5.913816 3.135398 5.811661 5.437070 4.146620 4.366427 3.735050 5.683258 6.675787 6.574721 5.073772 2.725468 7.090574 6.865692 6.880203 6.151130 7.695068 7.533635 1.894816 1.087547 1.813617 1.817613 0.000000 1.0712625 0.4514212 0.3182569 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= 1661 1661 1661 1661 1661 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -579.266019119088 -579.301748487165 -0.035729368077 -579.338639454987 -0.036890967822 -579.338689411574 -0.000049956587 -579.338718360024 -0.000028948450 -579.338720953073 -0.000002593049 -579.338721039360 -0.000000086287 -579.338721072377 -0.000000033018 -579.338721079841 -0.000000007464 -579.338721082274 -0.000000002433 -579.338721083156 -0.000000000882 -579.338721083785 -0.000000000629 -579.338721084031 -0.000000000247 -579.338721084188 -0.000000000157 -579.338721084201 -0.000000000012 -579.338721084 15 0.7680 5.766607403396e+02 -3.092587214688e+03 1.061835469145e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 10737418240 LenX= 10731736505 LenY= 10728915785 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. 0.7680 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 C C C C C C C C C C C H C C C H H H H H H H H H C 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 1 13 1 1 1 -0.00441 0.01432 0.00268 0.02856 0.00192 0.00286 0.37594 -0.01036 0.02924 0.00489 0.01505 -0.00013 -0.00434 0.00285 0.00214 0.00047 -0.00009 0.00123 -0.00019 0.00108 0.00044 -0.00020 0.00125 -0.04023 0.24216 -0.00513 -0.00554 -0.00554 -4.96260 16.09917 3.01156 32.10541 2.16238 3.21943 422.62743 -11.65076 32.87209 5.49497 16.91410 -0.57806 -4.87838 3.20041 2.40553 2.08109 -0.41099 5.48321 -0.87120 4.82446 1.97945 -0.89408 5.56627 -179.82132 272.23722 -22.94448 -24.75311 -24.74466 -1.77078 5.74459 1.07460 11.45601 0.77159 1.14877 150.80397 -4.15728 11.72958 1.96074 6.03537 -0.20627 -1.74073 1.14198 0.85835 0.74258 -0.14665 1.95655 -0.31086 1.72149 0.70632 -0.31903 1.98618 -64.16472 97.14101 -8.18716 -8.83252 -8.82951 -1.65535 5.37011 1.00455 10.70921 0.72129 1.07389 140.97333 -3.88628 10.96495 1.83292 5.64193 -0.19282 -1.62725 1.06754 0.80240 0.69418 -0.13709 1.82900 -0.29060 1.60927 0.66027 -0.29823 1.85671 -59.98194 90.80856 -7.65346 -8.25675 -8.25393 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 0.015163 -0.001352 0.072281 -0.007120 0.016131 -0.003675 -0.143795 0.027698 -0.019585 0.003983 0.006293 0.007336 0.011835 -0.007204 0.004812 0.002892 0.006349 0.001463 0.002284 0.001513 -0.000516 -0.000658 -0.000552 -0.044990 -0.134648 0.045377 -0.022418 -0.024387 0.009550 -0.004759 -0.005391 0.012756 0.003620 -0.008116 0.395018 0.032258 0.025570 0.063801 -0.012942 -0.000253 0.012773 -0.004609 0.015000 -0.001449 0.001389 -0.000186 -0.001608 0.000197 0.001913 0.001324 0.001841 0.161727 0.441240 -0.006004 0.006051 0.004533 -0.024713 0.006111 -0.066890 -0.005636 -0.019751 0.011790 -0.251223 -0.059955 -0.005985 -0.067784 0.006649 -0.007084 -0.024609 0.011813 -0.019812 -0.001443 -0.007738 -0.001277 -0.000676 -0.001709 -0.001397 -0.000666 -0.001289 -0.116737 -0.306593 -0.039373 0.016367 0.019854 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 0.000864 0.011636 -0.011248 -0.031035 -0.002208 -0.000306 -0.455429 -0.003935 -0.024328 0.029492 0.008593 0.004101 0.002906 0.001903 0.004523 -0.000243 0.004736 -0.000895 -0.000069 0.001113 0.001730 0.001669 0.000283 -0.144670 -0.358767 0.002174 -0.001993 -0.003844 0.000884 -0.000001 0.002838 -0.000465 0.000748 -0.000340 -0.003967 0.001839 -0.000630 0.001972 0.000113 0.000368 0.000834 -0.000390 0.000601 0.000091 0.000376 0.000047 0.000063 0.000085 0.000043 0.000024 0.000020 -0.000364 -0.000964 0.001860 -0.023713 0.021841 0.000503 0.000101 0.000621 -0.000415 0.000279 -0.000287 -0.000934 0.001194 -0.000093 0.002484 -0.000088 0.000181 0.000586 -0.000191 0.000587 -0.000006 0.000230 -0.000004 -0.000015 0.000051 0.000084 0.000064 0.000050 0.000556 0.002005 0.000483 -0.029276 0.028816 -0.0218 -0.0141 0.9997 -0.1505 0.9885 0.0107 0.9884 0.1502 0.0237 -0.0247 0.0094 0.0153 -3.32 1.265 2.055 -1.185 0.451 0.733 -1.107 0.422 0.686 1 C 13 -0.6539 0.7566 -0.0037 -0.0213 -0.0136 0.9997 0.7563 0.6537 0.025 -0.0148 0.0061 0.0087 -1.988 0.82 1.168 -0.709 0.293 0.417 -0.663 0.273 0.39 2 C 13 -0.0215 -0.014 0.9997 0.1399 0.99 0.0169 0.9899 -0.1402 0.0193 -0.067 -0.007 0.0739 -8.985 -0.935 9.921 -3.206 -0.334 3.54 -2.997 -0.312 3.309 3 C 13 0.8075 0.5893 0.0257 -0.0216 -0.0139 0.9997 -0.5895 0.8078 -0.0015 -0.0298 -0.0056 0.0354 -3.997 -0.754 4.751 -1.426 -0.269 1.695 -1.333 -0.252 1.585 4 C 13 -0.0217 -0.014 0.9997 0.1679 0.9856 0.0174 0.9856 -0.1683 0.019 -0.0198 0.0032 0.0165 -2.653 0.436 2.217 -0.947 0.156 0.791 -0.885 0.145 0.74 5 C 13 0.0696 0.9975 0.0155 0.9973 -0.0699 0.0207 -0.0217 -0.0141 0.9997 -0.0081 -0.0037 0.0118 -1.092 -0.491 1.584 -0.39 -0.175 0.565 -0.364 -0.164 0.528 6 C 13 0.8684 0.4952 0.0256 -0.0216 -0.0138 0.9997 -0.4954 0.8687 0.0013 -0.4036 -0.2511 0.6548 -54.164 -33.698 87.862 -19.327 -12.024 31.351 -18.067 -11.241 29.308 7 C 13 -0.0216 -0.0139 0.9997 0.8663 0.4989 0.0256 -0.4991 0.8666 0.0012 -0.06 0.0255 0.0345 -8.053 3.42 4.633 -2.874 1.22 1.653 -2.686 1.141 1.545 8 C 13 0.9163 0.3997 0.0254 -0.0217 -0.0138 0.9997 -0.3999 0.9166 0.004 -0.0302 -0.006 0.0362 -4.054 -0.801 4.856 -1.447 -0.286 1.733 -1.352 -0.267 1.62 9 C 13 -0.0217 -0.014 0.9997 0.9249 -0.3799 0.0147 0.3796 0.9249 0.0212 -0.0679 -0.0081 0.076 -9.106 -1.087 10.193 -3.249 -0.388 3.637 -3.038 -0.363 3.4 10 C 13 -0.3566 0.9342 0.0054 -0.0219 -0.0141 0.9997 0.934 0.3563 0.0255 -0.0162 0.0066 0.0096 -2.177 0.892 1.285 -0.777 0.318 0.458 -0.726 0.298 0.429 11 C 13 -0.0217 -0.0135 0.9997 -0.4006 0.9162 0.0037 0.916 0.4004 0.0253 -0.0071 -0.002 0.0091 -3.785 -1.091 4.876 -1.351 -0.389 1.74 -1.263 -0.364 1.626 12 H 1 -0.0217 -0.014 0.9997 0.7605 -0.6493 0.0075 0.6489 0.7604 0.0248 -0.0246 0.0094 0.0153 -3.306 1.256 2.049 -1.18 0.448 0.731 -1.103 0.419 0.684 13 C 13 0.8845 -0.4664 0.0128 0.4661 0.8845 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