Gaussian 16 12-Mar-2026 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 guess=readgeom=checkpoint 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 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 0 0 0 0 0 0 0 559.2896699999998 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;15;16;20;21;22;23;25;27;31;32;33;34;36;38;42;43;44;45;47;49;53;54;55;56;58;60;10;7;8;9;17;18;19;24;26;28;29;30;35;37;39;40;41;46;48;50;51;52;57;59;61;62;63/rA:63nC0C0C0C0C0C0H0H0H0I0C0C0C0C0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2684,2.4788,.0539;-2.4686,2.6673,1.1739;-1.1992,3.2456,1.0558;-.7631,3.6009,-.2202;-1.5556,3.4639,-1.3588;-2.8219,2.8839,-1.1965;-4.2517,2.0365,.1596;-2.826,2.3836,2.158;-3.458,2.7686,-2.0675;1.4963,4.1452,-.4556;3.4098,5.4295,-.0728;3.3937,6.7446,-.536;4.5576,4.813,.4228;4.6068,7.4432,-.5576;5.7509,5.5483,.3866;5.7775,6.8446,-.1096;4.6156,8.4675,-.9144;6.6571,5.0908,.7687;6.7085,7.3984,-.1253;2.1528,7.4356,-.9815;2.0537,7.9692,-2.2663;1.0803,7.5906,-.0978;.897,8.6352,-2.6657;2.8804,7.8493,-2.9581;-.0741,8.2531,-.4955;1.1662,7.1931,.9078;-.1703,8.7744,-1.785;.8302,9.0422,-3.6683;-.8976,8.3672,.2;-1.0711,9.289,-2.0977;4.5821,3.4317,.9774;3.7171,3.0532,2.009;5.5083,2.5046,.4948;3.7798,1.7711,2.5416;2.9944,3.7643,2.3973;5.5651,1.2187,1.0241;6.176,2.79,-.3109;4.7013,.8496,2.0497;3.1051,1.4941,3.3428;6.2818,.5067,.6321;4.7447,-.1507,2.4642;-1.1314,3.8903,-2.7206;-.6936,5.1958,-2.9652;-1.2087,2.9904,-3.7858;-.3392,5.5869,-4.2509;-.6322,5.908,-2.1481;-.8467,3.3814,-5.0714;-1.5396,1.9743,-3.6004;-.412,4.6814,-5.3068;-.0048,6.6028,-4.4246;-.9017,2.669,-5.8861;-.1308,4.9884,-6.3073;-.3909,3.4731,2.285;.0033,4.7679,2.6357;-.0472,2.411,3.1211;.7395,4.9949,3.7916;-.2823,5.5956,1.9953;.6897,2.6376,4.2815;-.3466,1.4035,2.8531;1.0891,3.9269,4.6169;1.038,6.0038,4.0521;.9543,1.8036,4.9215;1.666,4.1015,5.5174; g16 Output=mterPh_rad_mterPhIabs_f_r_uf_maqzvp.log nprocshared=16 mem=64GB oldchk=mterPh_rad_mterPhIabs_f_r_uf chk=mterPh_rad_mterPhIabs_f_r_uf_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 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 12 12 12 12 12 12 1 1 1 127 12 12 12 12 12 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 5 0 0 0 0 0 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 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 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 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 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 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 17 18 19 24 26 28 29 30 35 37 39 40 41 46 48 50 51 52 57 59 61 62 63 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 11 12 13 14 15 16 20 21 22 23 25 27 31 32 33 34 36 38 42 43 44 45 47 49 53 54 55 56 58 60 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 10 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 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 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 11 6 No pseudopotential on this center. 12 6 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 6 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 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 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 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 6 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 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 63 63 63 1.00e+00 60 T Grimme-D3 -0.0065531974 C-PCM UFF Total charges None On-the-fly selection Benzene 2.270600 2.253301 0.1156172 0.0931612 0.0724670 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= 3633 3606 3628 3632 3633 MxSgAt= 63 MxSgA2= 63. 1 open 1 1 1 -1491.13948029346 -1500.97204326187 -9.832562968412 -1502.08540771660 -1.113364454727 -1620.31147029530 -118.226062578705 -1584.52353283394 35.787937461361 -1669.14187263948 -84.618339805543 -1620.78758287741 48.354289762079 -1676.39625210703 -55.608669229626 -1679.21172349819 -2.815471391162 -1684.96476490778 -5.753041409589 -1684.99613572310 -0.031370815316 -1685.08254321965 -0.086407496553 -1685.08797981586 -0.005436596212 -1685.08962783980 -0.001648023938 -1685.09027175947 -0.000643919670 -1685.09040600029 -0.000134240815 -1685.09043837058 -0.000032370294 -1685.09044924217 -0.000010871589 -1685.09045434521 -0.000005103043 -1685.09045571331 -0.000001368098 -1685.09045597070 -0.000000257392 -1685.09045607441 -0.000000103704 -1685.09045609846 -0.000000024049 -1685.09045610302 -0.000000004567 -1685.09045610576 -0.000000002737 -1685.09045610634 -0.000000000579 -1685.09045610645 -0.000000000108 -1685.09045610648 -0.000000000035 -1685.09045611 28 0.7765 1.494576310011e+03 -1.220086701312e+04 4.845739764150e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8561667284 LenY= 8547571014 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. 0.7765 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 C C C C C C H H H I C C C C C C H H H C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H 13 13 13 13 13 13 1 1 1 127 13 13 13 13 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 -0.00420 0.01935 -0.00234 0.25572 0.00986 0.02222 0.00060 0.00145 0.00217 0.00257 0.25616 -0.00246 0.00995 0.01938 0.02229 -0.00422 0.00145 0.00218 0.00061 0.00617 -0.00072 0.00022 0.00040 0.00007 0.00029 0.00040 -0.00013 -0.00000 -0.00002 0.00000 0.00993 -0.00161 -0.00111 0.00016 0.00008 0.00035 0.00008 -0.00032 0.00000 0.00000 0.00004 0.00988 -0.00157 -0.00110 0.00016 0.00008 0.00034 0.00008 -0.00032 0.00000 0.00000 0.00004 0.00617 0.00020 -0.00072 0.00029 0.00040 0.00040 0.00007 -0.00013 -0.00002 -0.00000 0.00000 -4.72093 21.75779 -2.63255 287.47342 11.08175 24.97538 2.69200 6.48711 9.70369 2.31552 287.96884 -2.76814 11.18125 21.78469 25.05718 -4.73994 6.48806 9.74173 2.70478 6.94043 -0.81429 0.24926 0.44970 0.32901 0.32994 1.80844 -0.14443 -0.01884 -0.08849 0.01483 11.15958 -1.80562 -1.24896 0.17544 0.35351 0.38799 0.34446 -0.36349 0.01184 0.01860 0.15977 11.10269 -1.76926 -1.23507 0.17884 0.37026 0.38628 0.34183 -0.36186 0.00947 0.01973 0.15909 6.93133 0.22425 -0.80982 0.32760 1.80427 0.44832 0.32814 -0.14535 -0.08962 -0.01783 0.01496 -1.68455 7.76372 -0.93936 102.57766 3.95424 8.91184 0.96057 2.31476 3.46252 0.82623 102.75444 -0.98774 3.98975 7.77332 8.94102 -1.69133 2.31510 3.47609 0.96513 2.47652 -0.29056 0.08894 0.16046 0.11740 0.11773 0.64530 -0.05153 -0.00672 -0.03158 0.00529 3.98202 -0.64429 -0.44566 0.06260 0.12614 0.13845 0.12291 -0.12970 0.00423 0.00664 0.05701 3.96171 -0.63132 -0.44070 0.06381 0.13212 0.13783 0.12197 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