Gaussian 16 GINC-ARCHIE-T QSB14101 Ph radical + CH4 ES64L-G16RevC.01 8-Aug-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 16 16 (5D, 7F) 6-311++G(d,p) UM062X 6-311++G(d,p) FOpt #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/6-311++G(d,p) scrf(CPCM,solvent=benzene) opt freq=noraman temperature=403.15 84.0749 0 2 AuxInfo=1/0/N:1,2,6,3,5,4;13/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;/rA:16nC3C3C3C2C3C3HHHHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;;s12;s13;s13;s13;/rC:.5817,-1.4518,.0005;1.975,-1.4593,.0009;2.6845,-.2538,.0003;1.9405,.9014,-.0007;.5681,.9683,-.0011;-.1212,-.2489,-.0006;.0401,-2.39,.0009;2.5144,-2.3997,.0017;3.7682,-.2426,.0006;.036,1.9124,-.0019;-1.2054,-.2518,-.0009;2.9405,2.6334,-.0016;3.4756,3.56,-.002;3.6544,3.8681,-1.011;2.8971,4.3062,.5015;4.4102,3.4325,.503; g16 Output=Ph_rad_CH4_d.log nprocshared=10 mem=20GB chk=Ph_rad_CH4_d #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/6-311++G(d,p) scrf 1/18=20,19=15,26=3,38=1,112=403150/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=1111,11=2,24=110,25=1,30=1,70=2101,71=1,72=12,74=-55/1,2,3 4//1 5/5=2,7=200,8=3,13=1,38=5,53=12/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=4,6=6,7=1111,11=2,25=1,30=1,70=2105,71=1,72=12,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=200,8=3,13=1,38=5,53=12/2,8 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Ph radical + CH4 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 12 12 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/software/gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 3 3 4 4 5 5 6 12 13 13 13 2 6 7 3 8 4 9 5 12 6 10 11 13 14 15 16 1.3933 1.3932 1.0833 1.3988 1.0841 1.3741 1.0837 1.374 2.0 1.3988 1.0837 1.0842 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 12 12 12 14 14 15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 13 13 13 13 13 13 6 7 7 3 8 8 4 9 9 5 12 12 6 10 10 5 11 11 14 15 16 15 16 16 120.6053 119.6935 119.7012 120.1736 120.1441 119.6823 116.7364 121.0701 122.1935 125.573 117.2135 117.2135 116.7348 122.1939 121.0714 120.1769 120.1467 119.6764 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 4 4 12 12 13 13 9 9 -1 -2 180.0 estimate D2E/DX2|estimate D2E/DX2 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 12 12 3 3 3 5 5 5 4 4 10 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 13 13 6 6 6 6 3 8 3 8 5 11 5 11 4 9 4 9 5 12 5 12 6 10 6 10 14 15 16 14 15 16 1 11 1 11 -0.0029 -179.9998 179.9974 0.0005 -0.0022 -179.9994 179.9974 0.0003 0.0049 -179.9993 -179.9982 -0.0024 -0.002 179.998 -179.9978 0.0022 -0.003 -179.9974 179.997 0.0026 89.9834 -150.0166 -30.0166 -90.0166 29.9834 149.9834 0.005 -179.9978 179.9995 -0.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 16 1.00e+00 60 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= 4 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. NBasis= 217 RedAO= T EigKep= 1.04D-06 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Berny optimization. local minimum Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00250 0.00453 0.00478 0.01642 0.02135 0.02140 0.02158 0.02178 0.02187 0.02259 0.02288 0.02396 0.07553 0.07920 0.15895 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16030 0.21990 0.22000 0.22003 0.35496 0.35497 0.35546 0.35548 0.35599 0.36052 0.37230 0.37255 0.37543 0.42132 0.43106 0.45839 0.46592 0.48883 0.49848 -2.70327074e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2.63310 2.63302 2.04718 2.64314 2.04868 2.59656 2.04795 2.59650 5.18801 2.64312 2.04794 2.04870 2.06046 2.05863 2.05869 2.05868 2.10529 2.08893 2.08897 2.09733 2.09654 2.08931 2.03689 2.11391 2.13239 2.19261 2.04625 2.04432 2.03686 2.13229 2.11404 2.09739 2.09655 2.08924 1.91074 1.91045 1.91065 1.91090 1.91095 1.91011 3.16470 3.20036 0.00008 3.14149 -3.14146 -0.00005 -0.00009 -3.14154 3.14145 -0.00000 -0.00013 3.14153 -3.14154 0.00013 0.00021 3.14110 -3.14146 -0.00056 -0.00021 3.14152 -3.14111 0.00063 1.59928 -2.59153 -0.51269 -1.55304 0.53933 2.61818 0.00014 -3.14159 -3.14159 -0.00013 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00144 0.00000 -0.00000 -0.00000 -0.00016 -0.00009 -0.00010 -0.00010 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 -0.00000 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00005 0.00004 0.00008 0.00003 0.00002 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00000 0.00000 0.00000 0.00015 0.00010 0.00011 0.00012 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00003 -0.00003 -0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00004 0.00003 0.00003 -0.00002 -0.00003 -0.00005 -0.00013 -0.00025 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00012 0.00001 -0.00011 0.00000 -0.00001 0.00012 0.00011 0.00011 0.00016 0.00019 0.00004 0.00009 0.00012 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00142 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00003 -0.00004 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00004 0.00004 0.00003 -0.00003 -0.00004 -0.00005 -0.00017 -0.00036 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00016 0.00000 -0.00015 0.00000 -0.00001 0.00016 0.00015 0.00016 0.00020 0.00027 0.00007 0.00011 0.00019 0.00000 -0.00001 0.00001 0.00000 2.63310 2.63302 2.04718 2.64314 2.04869 2.59656 2.04795 2.59650 5.18659 2.64312 2.04794 2.04870 2.06044 2.05864 2.05870 2.05870 2.10529 2.08893 2.08896 2.09734 2.09653 2.08932 2.03688 2.11392 2.13239 2.19262 2.04629 2.04428 2.03686 2.13228 2.11405 2.09739 2.09655 2.08924 1.91079 1.91049 1.91068 1.91087 1.91091 1.91007 3.16453 3.20000 0.00009 3.14148 -3.14145 -0.00006 -0.00010 -3.14154 3.14145 0.00000 -0.00014 3.14152 -3.14153 0.00013 0.00021 3.14094 -3.14145 -0.00072 -0.00021 3.14151 -3.14095 0.00078 1.59944 -2.59133 -0.51241 -1.55297 0.53945 2.61836 0.00015 3.14159 -3.14158 -0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000003 0.001004 0.000321 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.098431e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 3 3 4 4 5 5 6 12 13 13 13 2 6 7 3 8 4 9 5 12 6 10 11 13 14 15 16 1.3934 1.3933 1.0833 1.3987 1.0841 1.374 1.0837 1.374 2.7454 1.3987 1.0837 1.0841 1.0903 1.0894 1.0894 1.0894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 12 12 12 14 14 15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 13 13 13 13 13 13 6 7 7 3 8 8 4 9 9 5 12 12 6 10 10 5 11 11 14 15 16 15 16 16 120.6241 119.687 119.6889 120.1684 120.1228 119.7088 116.7049 121.1181 122.177 125.6271 117.2418 117.1311 116.7037 122.1709 121.1254 120.1718 120.1237 119.7045 109.4776 109.4606 109.4721 109.4863 109.4893 109.4414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 4 12 13 9 -1 181.3239 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 12 12 3 3 3 5 5 5 4 4 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 13 13 6 6 6 3 8 3 8 5 11 5 11 4 9 4 9 5 12 5 12 6 10 6 10 14 15 16 14 15 16 1 11 1 0.0048 179.9939 -179.9923 -0.0031 -0.0051 -179.9971 179.992 -0.0001 -0.0077 179.9964 -179.9969 0.0072 0.012 179.9719 -179.9922 -0.0323 -0.0123 179.9958 -179.9722 0.0359 91.6321 -148.4838 -29.3748 -88.9826 30.9015 150.0105 0.0083 180.0004 -179.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 C-PCM UFF Total charges None On-the-fly selection Benzene 2.270600 2.253301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1,2,6,3,5,4;13/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;/rA:16nC3C3C3C2C3C3HHHHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;;s12;s13;s13;s13;/rC:.5817,-1.4518,.0005;1.975,-1.4593,.0009;2.6845,-.2538,.0003;1.9405,.9014,-.0007;.5681,.9683,-.0011;-.1212,-.2489,-.0006;.0401,-2.39,.0009;2.5144,-2.3997,.0017;3.7682,-.2426,.0006;.036,1.9124,-.0019;-1.2054,-.2518,-.0009;2.9405,2.6334,-.0016;3.4756,3.5601,-.002;3.6544,3.8681,-1.011;2.8971,4.3062,.5015;4.4102,3.4325,.503; 0.000000 1.393326 0.000000 2.420142 1.398772 0.000000 2.717358 2.360932 1.374068 0.000000 2.420135 2.805769 2.443898 1.374019 0.000000 1.393242 2.420564 2.805725 2.360895 1.398802 0.000000 1.083295 2.147153 3.399479 3.800653 3.399522 2.147159 0.000000 2.152644 1.084148 2.152633 3.350629 3.889908 3.401839 2.474383 0.000000 3.408209 2.166963 1.083740 2.156227 3.421530 3.889408 4.302341 2.494972 0.000000 3.408184 3.889444 3.421533 2.156181 1.083732 2.166997 4.302382 4.973591 4.309671 0.000000 2.152603 3.401878 3.889874 3.350560 2.152603 1.084156 2.474472 4.295387 4.973564 2.494925 0.000000 4.717358 4.205043 2.898543 2.000000 2.898504 4.205025 5.800653 5.051122 2.992756 2.992713 5.051053 0.000000 5.787358 5.238823 3.895018 3.070000 3.894983 5.238810 6.870653 6.036749 3.813906 3.813869 6.036681 1.070000 0.000000 6.226290 5.676748 4.353564 3.572077 4.353695 5.676842 7.297382 6.450628 4.234892 4.235138 6.450728 1.747302 1.070000 0.000000 6.226294 5.860137 4.592357 3.572077 4.101038 5.487351 7.297394 6.735352 4.658464 3.764242 6.152859 1.747302 1.070000 1.747303 0.000000 6.226296 5.487404 4.101151 3.572077 4.592240 5.860062 7.297382 6.153012 3.764427 4.658298 6.735203 1.747303 1.070000 1.747303 1.747303 0.000000 5.4503455 1.4660238 1.1634626 -10.54939 -10.50102 -0.97555 -0.85721 -0.84970 -0.79093 -0.70030 -0.68371 -0.60288 -0.53138 -0.52898 -0.50352 -0.48188 -0.45751 -0.45668 -0.45335 -0.44457 -0.42110 -0.32327 -0.31852 -0.29606 -0.00222 0.00805 0.01025 0.01226 0.01257 0.02983 0.03116 0.03751 0.04997 0.05982 0.06220 0.07081 0.08541 0.08736 0.09921 0.10447 0.12063 0.12247 0.12659 0.13232 0.13428 0.13719 0.14263 0.14523 0.15384 0.15624 0.15961 0.16403 0.16872 0.17644 0.17898 0.19929 0.20839 0.20944 0.22282 0.22584 0.22978 0.23636 0.23751 0.25018 0.26440 0.26713 0.28251 0.30192 0.31163 0.32613 0.32806 0.34225 0.35468 0.38213 0.38432 0.39189 0.39535 0.46983 0.50006 0.50705 0.50869 0.53474 0.55833 0.57918 0.58233 0.59339 0.59357 0.60208 0.60904 0.61554 0.65370 0.65475 0.67940 0.68601 0.70612 0.72734 0.73344 0.73744 0.76579 0.76735 0.79101 0.82221 0.83203 0.86402 0.86464 0.88221 0.90319 0.91034 0.92090 0.94190 0.94377 0.98544 0.99644 1.03755 1.04358 1.04852 1.05582 1.08934 1.12218 1.12707 1.15182 1.18577 1.26119 1.29451 1.35182 1.49715 1.52877 1.54212 1.54740 1.55037 1.56604 1.58699 1.60785 1.61309 1.61775 1.63021 1.65377 1.67680 1.68862 1.72096 1.73988 1.76040 1.77334 1.80262 1.85891 1.88089 1.92490 1.94525 1.97378 1.97481 1.98028 1.99306 2.00156 2.02017 2.03415 2.03594 2.06173 2.08563 2.10763 2.31101 2.35992 2.36869 2.38591 2.43201 2.44047 2.46434 2.48231 2.48885 2.53522 2.54645 2.54956 2.56996 2.62709 2.65594 2.66469 2.66652 2.70389 2.71298 2.73060 2.74057 2.76375 2.76683 2.83718 2.83920 2.85063 2.85602 2.86468 2.94381 2.95277 2.98044 3.04694 3.13463 3.18359 3.19109 3.40480 3.41259 3.53337 3.54848 3.68671 3.76971 3.89437 3.89734 3.94811 4.03530 4.08476 4.18275 4.18353 4.84216 23.63021 24.01609 24.06364 24.16221 24.18065 24.20587 24.28050 -10.55900 -10.55567 -10.55559 -10.55487 -10.55487 -10.54969 -10.50003 -0.96707 -0.85326 -0.83563 -0.78724 -0.69505 -0.66966 -0.59254 -0.52270 -0.52083 -0.49843 -0.46384 -0.45554 -0.45540 -0.44689 -0.43714 -0.41609 -0.31921 -0.30947 -0.03041 -0.00134 0.00765 0.01292 0.01392 0.02527 0.03173 0.03230 0.03839 0.05193 0.06102 0.06450 0.07200 0.08676 0.08806 0.09936 0.10512 0.12112 0.12238 0.12701 0.13351 0.13583 0.13780 0.14235 0.14923 0.15238 0.15686 0.16018 0.16439 0.17037 0.17662 0.17894 0.20118 0.20835 0.20973 0.22500 0.23118 0.23127 0.23728 0.23938 0.25090 0.26576 0.26995 0.28270 0.30478 0.31563 0.32927 0.33008 0.34498 0.36039 0.38519 0.39431 0.39682 0.40486 0.46991 0.50111 0.50937 0.51085 0.53698 0.55915 0.58120 0.58353 0.59365 0.59527 0.60233 0.61072 0.62500 0.65363 0.65909 0.68574 0.68950 0.70756 0.72973 0.73884 0.74399 0.76686 0.76787 0.79467 0.82317 0.83724 0.86405 0.86506 0.88659 0.90434 0.91284 0.92130 0.94318 0.94657 0.99989 1.00765 1.04222 1.04349 1.05021 1.06100 1.09400 1.12269 1.12858 1.15423 1.19114 1.28351 1.31213 1.35380 1.50266 1.52918 1.54265 1.55183 1.55552 1.58086 1.58708 1.60795 1.61637 1.61878 1.63138 1.66173 1.67802 1.68948 1.72869 1.73814 1.76850 1.77427 1.80296 1.85997 1.89534 1.92712 1.94576 1.97421 1.97997 1.98098 1.99803 2.00187 2.02188 2.03996 2.04470 2.06961 2.08947 2.10814 2.31294 2.37014 2.37248 2.38679 2.43205 2.44448 2.45929 2.48323 2.49113 2.53553 2.55062 2.55231 2.57491 2.62769 2.65764 2.66793 2.66954 2.70653 2.71384 2.73151 2.74266 2.76422 2.76685 2.83389 2.84272 2.85024 2.86716 2.86774 2.94648 2.95083 2.98248 3.04926 3.13619 3.19401 3.22044 3.40707 3.41725 3.53603 3.54886 3.69624 3.77497 3.89596 3.89889 3.94825 4.03600 4.08479 4.18328 4.18762 4.84473 23.63234 24.01908 24.06390 24.16196 24.18332 24.20629 24.28372 -0.4791 -0.8296 0.0016 0.9580 -40.2431 -40.8167 -48.1123 -2.8531 0.0093 -0.0002 2.8143 2.2406 -5.0549 -2.8531 0.0093 -0.0002 -204.9158 -68.9023 -0.5266 -74.6300 -29.3969 0.4908 -78.6078 -17.8208 0.1895 -0.2446 -1173.0292 -939.6647 -64.2490 -297.1297 5.2561 -300.1195 2.0867 -2.0792 -2.1331 -373.9688 -230.8747 -173.6631 0.0012 -1.4024 -85.0733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1,2,6,3,5,4;13/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;/rA:16nC3C3C3C2C3C3HHHHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;;s12;s13;s13;s13;/rC:.46,-1.657,.008;1.8533,-1.6706,.006;2.568,-.4683,-.0043;1.8283,.6896,-.0121;.4563,.763,-.0105;-.238,-.4512,-.0002;-.0857,-2.5928,.0161;2.3882,-2.6136,.0125;3.6517,-.461,-.006;-.071,1.7098,-.0169;-1.3222,-.45,.0016;3.2089,3.0625,-.0311;3.7343,4.0175,-.0011;3.9105,4.3673,-1.0176;3.1292,4.7479,.5348;4.6879,3.8914,.5104; 0.000000 1.393376 0.000000 2.420051 1.398690 0.000000 2.716505 2.360437 1.374038 0.000000 2.420047 2.806112 2.444454 1.374008 0.000000 1.393334 2.420914 2.806066 2.360386 1.398680 0.000000 1.083320 2.147148 3.399374 3.799825 3.399375 2.147131 0.000000 2.152439 1.084117 2.152817 3.350387 3.890219 3.401952 2.473975 0.000000 3.408448 2.167381 1.083728 2.156022 3.421770 3.889729 4.302693 2.496082 0.000000 3.408475 3.889769 3.421729 2.155929 1.083724 2.167446 4.302740 4.973886 4.309309 0.000000 2.152418 3.401973 3.890181 3.350319 2.152769 1.084126 2.473983 4.295085 4.973854 2.496124 0.000000 5.461882 4.923591 3.588669 2.745377 3.586841 4.922251 6.545202 5.735291 3.551286 3.547926 5.733233 0.000000 6.551410 5.991058 4.634976 3.835038 4.619225 5.978978 7.634704 6.766327 4.479228 4.450348 6.747327 1.090350 0.000000 7.017829 6.460339 5.119804 4.344147 5.092833 6.439172 8.092039 7.218780 4.939872 4.890363 7.185122 1.779810 1.089378 0.000000 6.958797 6.565437 5.273972 4.296627 4.829216 6.217279 8.030602 7.417088 5.262870 4.446958 6.864202 1.779650 1.089411 1.779139 0.000000 6.993755 6.263050 4.875100 4.324541 5.288188 6.586613 8.067023 6.917490 4.503758 5.261571 7.431544 1.779773 1.089406 1.779168 1.778670 0.000000 5.4421477 1.1417822 0.9494455 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= 224 224 224 224 224 MxSgAt= 16 MxSgA2= 16. 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. NBasis= 217 RedAO= T EigKep= 1.20D-06 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 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= 224 224 224 224 224 MxSgAt= 16 MxSgA2= 16. 1 0.7629 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C H H H H H H C H H H 13 13 13 13 13 13 1 1 1 1 1 1 13 1 1 1 -0.00831 0.04417 0.00951 0.44637 0.00949 0.04415 0.00117 0.00260 0.01061 0.01061 0.00260 -0.00348 0.05092 -0.00059 -0.00064 -0.00064 -9.34523 49.66008 10.69160 501.80200 10.66544 49.63803 5.24517 11.61770 47.43459 47.43526 11.61200 -15.55181 57.24588 -2.63959 -2.86035 -2.85959 -3.33461 17.71995 3.81503 179.05543 3.80570 17.71208 1.87161 4.14548 16.92584 16.92608 4.14345 -5.54927 20.42675 -0.94187 -1.02064 -1.02037 -3.11723 16.56482 3.56633 167.38313 3.55761 16.55746 1.74960 3.87525 15.82248 15.82270 3.87335 -5.18753 19.09517 -0.88047 -0.95411 -0.95386 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0.023161 -0.023044 0.002621 -0.184040 0.107388 -0.011424 0.001338 -0.003213 0.007808 0.019451 0.009286 -0.011717 -0.013596 -0.005379 -0.003815 0.006723 0.029983 0.033234 0.098585 0.578426 -0.006162 0.021615 0.001257 0.008558 0.004316 -0.007328 -0.003941 0.056152 0.067347 0.002641 0.010165 -0.000391 -0.053144 -0.010190 -0.101206 -0.394386 -0.101225 -0.010191 -0.002595 -0.005345 -0.012123 -0.012123 -0.005345 -0.044435 -0.053752 0.002738 -0.006350 -0.006332 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0.005913 0.035327 -0.037839 0.660474 0.022624 0.042042 -0.000070 -0.004238 -0.016469 -0.009747 0.002976 0.058786 0.070108 0.006958 -0.000082 0.006017 0.000020 -0.000029 0.000054 -0.000396 0.000058 -0.000025 0.000001 0.000004 0.000015 0.000017 0.000002 -0.000071 0.000211 -0.003536 -0.002782 0.006300 -0.000056 -0.000019 -0.000138 -0.000494 -0.000048 -0.000003 -0.000002 -0.000011 -0.000016 -0.000008 0.000000 -0.000122 0.000367 -0.006104 0.005651 0.000420 -3.0E-4 7.0E-4 1.0 0.8659 -0.5001 6.0E-4 0.5001 0.8659 -4.0E-4 -0.0531 0.0197 0.0334 -7.131 2.65 4.482 -2.545 0.945 1.599 -2.379 0.884 1.495 1 C 13 0.9008 -0.4341 6.0E-4 -3.0E-4 7.0E-4 1.0 0.4341 0.9008 -5.0E-4 -0.0401 -0.0102 0.0503 -5.377 -1.367 6.744 -1.919 -0.488 2.407 -1.794 -0.456 2.25 2 C 13 -3.0E-4 6.0E-4 1.0 0.9448 0.3277 1.0E-4 -0.3277 0.9448 -7.0E-4 -0.1012 -0.0105 0.1117 -13.581 -1.409 14.99 -4.846 -0.503 5.349 -4.53 -0.47 5.0 3 C 13 0.866 -0.5 6.0E-4 -3.0E-4 7.0E-4 1.0 0.5 0.866 -5.0E-4 -0.5654 -0.3944 0.9598 -75.873 -52.923 128.796 -27.073 -18.884 45.957 -25.308 -17.653 42.962 4 C 13 -3.0E-4 6.0E-4 1.0 -0.1885 0.9821 -6.0E-4 0.9821 0.1885 2.0E-4 -0.1012 -0.0105 0.1117 -13.583 -1.41 14.993 -4.847 -0.503 5.35 -4.531 -0.47 5.001 5 C 13 0.8264 -0.5632 6.0E-4 -4.0E-4 6.0E-4 1.0 0.5632 0.8264 -3.0E-4 -0.0401 -0.0102 0.0503 -5.378 -1.367 6.745 -1.919 -0.488 2.407 -1.794 -0.456 2.25 6 C 13 -4.0E-4 6.0E-4 1.0 0.4976 0.8674 -3.0E-4 0.8674 -0.4976 6.0E-4 -0.0026 0.0012 0.0014 -1.384 0.649 0.735 -0.494 0.232 0.262 -0.462 0.217 0.245 7 H 1 -5.0E-4 6.0E-4 1.0 0.9517 0.307 3.0E-4 -0.307 0.9517 -7.0E-4 -0.0053 -0.0046 0.0099 -2.852 -2.444 5.296 -1.018 -0.872 1.89 -0.951 -0.815 1.766 8 H 1 4.0E-4 0.0014 1.0 0.6688 0.7434 -0.0014 0.7434 -0.6688 6.0E-4 -0.0121 -0.0105 0.0226 -6.468 -5.602 12.071 -2.308 -1.999 4.307 -2.158 -1.869 4.026 9 H 1 0.0 0.0018 1.0 0.3095 0.9509 -0.0017 0.9509 -0.3095 5.0E-4 -0.0121 -0.0105 0.0226 -6.468 -5.602 12.071 -2.308 -1.999 4.307 -2.158 -1.869 4.026 10 H 1 -2.0E-4 2.0E-4 1.0 -0.2099 0.9777 -2.0E-4 0.9777 0.2099 2.0E-4 -0.0053 -0.0046 0.0099 -2.852 -2.443 5.295 -1.018 -0.872 1.889 -0.951 -0.815 1.766 11 H 1 0.866 -0.5 6.0E-4 0.0 0.0012 1.0 0.5 0.866 -0.0011 -0.0457 -0.0444 0.0901 -24.362 -23.709 48.071 -8.693 -8.46 17.153 -8.126 -7.908 16.035 12 H 1 0.866 -0.5 0.0035 -0.0043 -5.0E-4 1.0 0.5 0.866 0.0026 -0.0541 -0.0538 0.1078 -7.256 -7.213 14.47 -2.589 -2.574 5.163 -2.42 -2.406 4.827 13 C 13 0.866 -0.5 9.0E-4 0.3019 0.5243 0.7962 0.3986 0.6893 -0.605 -0.0094 -0.0026 0.012 -5.015 -1.399 6.414 -1.79 -0.499 2.289 -1.673 -0.467 2.14 14 H 1 0.4315 -0.2492 0.867 0.9002 0.181 -0.396 -0.0583 0.9514 0.3024 -0.0094 -0.0026 0.012 -4.993 -1.391 6.385 -1.782 -0.496 2.278 -1.666 -0.464 2.13 15 H 1 -1.88479006e-01 -3.26385744e-01 6.29188158e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 6 6 6 6 6 1 1 1 1 1 1 6 1 1 1 0.000006712 -0.000016897 0.000002785 0.000443504 -0.000011493 -0.000019988 -0.000610860 -0.000826169 0.000022247 -0.004410308 -0.007660588 0.000014377 -0.000431627 -0.000957422 0.000006337 -0.000231229 0.000410243 -0.000008301 -0.000019625 -0.000028689 0.000002219 -0.000091531 -0.000099606 0.000003612 0.000246388 0.000150668 -0.000001060 0.000012216 0.000290546 0.000001959 -0.000040345 -0.000130037 0.000002171 -0.005277831 -0.009144906 -0.000019476 0.003406595 0.005898905 -0.000194193 0.002324489 0.004012007 -0.013348134 -0.007647935 0.009821401 0.006760318 0.012321388 -0.001707964 0.006775128 0.013348134 0.004182817 (Enter /opt/software/gaussian/g16/l716.exe) 0.7629 0.7627 0.7622 0.7622 0.7621 0.7621 open 1 1 1 -272.012971220154 -272.012971499372 -0.000000279218 -272.012971516475 -0.000000017103 -272.012971526272 -0.000000009797 -272.012971526393 -0.000000000121 -272.012971526406 -0.000000000013 -272.012971526411 -0.000000000005 -272.012971526412 -0.000000000001 -272.012971526412 -0.000000000001 -272.012971526414 -0.000000000002 -272.012971526 10 0.7621 2.708420291483e+02 -1.130990004183e+03 3.376589320711e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2684249818 LenY= 2684199201 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. 0.7621 (Enter /opt/software/gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C H H H H H H C H H H 13 13 13 13 13 13 1 1 1 1 1 1 13 1 1 1 -0.00842 0.04470 0.01262 0.43446 0.01258 0.04466 0.00125 0.00258 0.01101 0.01101 0.00258 -0.00007 0.00964 -0.00005 -0.00010 -0.00008 -9.46810 50.24647 14.19052 488.41885 14.13811 50.20652 5.57676 11.53600 49.22851 49.21901 11.52828 -0.31438 10.83202 -0.22460 -0.45651 -0.36962 -3.37845 17.92919 5.06353 174.27999 5.04483 17.91494 1.98993 4.11633 17.56596 17.56257 4.11358 -0.11218 3.86513 -0.08014 -0.16290 -0.13189 -3.15822 16.76042 4.73345 162.91899 4.71597 16.74709 1.86021 3.84799 16.42086 16.41769 3.84542 -0.10486 3.61317 -0.07492 -0.15228 -0.12329 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0.022812 -0.022753 0.001121 -0.177306 0.106543 -0.011222 0.001302 -0.003272 0.008219 0.019776 0.009461 -0.003749 -0.004201 -0.001679 -0.001901 0.001898 0.029546 0.034118 0.100188 0.568343 -0.005238 0.022576 0.001333 0.008744 0.004327 -0.007231 -0.003990 0.017900 0.018744 0.002294 0.004656 0.000882 -0.052358 -0.011365 -0.101309 -0.391037 -0.101305 -0.011354 -0.002635 -0.005472 -0.012545 -0.012545 -0.005471 -0.014151 -0.014543 -0.000615 -0.002755 -0.002780 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0.005958 0.036798 -0.035442 0.658738 0.024209 0.043310 0.000028 -0.004239 -0.016917 -0.010374 0.002967 0.018574 0.018666 0.003245 0.001243 0.003424 -0.000163 -0.000266 0.000122 -0.005323 -0.000555 -0.000335 -0.000007 0.000029 0.000102 0.000027 -0.000046 0.000001 0.000390 -0.001173 -0.000488 0.001752 -0.000639 -0.000406 -0.001544 -0.008272 -0.000795 -0.000331 -0.000031 -0.000103 -0.000104 -0.000022 -0.000016 0.000017 0.000724 -0.002173 0.001838 0.000490 0.0016 0.0077 1.0 0.8638 -0.5039 0.0025 0.5039 0.8637 -0.0074 -0.0524 0.0193 0.033 -7.027 2.595 4.432 -2.507 0.926 1.581 -2.344 0.865 1.478 1 C 13 0.8976 -0.4408 0.002 0.0015 0.0077 1.0 0.4408 0.8976 -0.0076 -0.0408 -0.0114 0.0522 -5.478 -1.526 7.003 -1.955 -0.544 2.499 -1.827 -0.509 2.336 2 C 13 0.0016 0.0079 1.0 0.9522 0.3055 -0.0039 -0.3055 0.9522 -0.0071 -0.1013 -0.0103 0.1116 -13.596 -1.376 14.972 -4.852 -0.491 5.342 -4.535 -0.459 4.994 3 C 13 0.8639 -0.5037 0.0025 0.0015 0.0076 1.0 0.5037 0.8638 -0.0073 -0.5614 -0.3911 0.9525 -75.335 -52.483 127.818 -26.882 -18.727 45.609 -25.129 -17.506 42.636 4 C 13 0.0018 0.0078 1.0 -0.203 0.9792 -0.0073 0.9792 0.203 -0.0033 -0.1013 -0.0103 0.1116 -13.595 -1.376 14.971 -4.851 -0.491 5.342 -4.535 -0.459 4.994 5 C 13 0.8257 -0.5641 0.003 0.0016 0.0077 1.0 0.5641 0.8257 -0.0073 -0.0408 -0.0114 0.0522 -5.477 -1.524 7.001 -1.954 -0.544 2.498 -1.827 -0.508 2.335 6 C 13 0.0017 0.0079 1.0 0.8615 -0.5077 0.0026 0.5077 0.8615 -0.0076 -0.0026 0.0013 0.0013 -1.406 0.686 0.72 -0.502 0.245 0.257 -0.469 0.229 0.24 7 H 1 0.0015 0.0077 1.0 0.9532 0.3024 -0.0038 -0.3024 0.9531 -0.0069 -0.0055 -0.0046 0.0101 -2.92 -2.463 5.383 -1.042 -0.879 1.921 -0.974 -0.822 1.796 8 H 1 6.0E-4 0.0068 1.0 0.6655 0.7464 -0.0054 0.7464 -0.6655 0.0041 -0.0125 -0.0108 0.0233 -6.694 -5.739 12.433 -2.389 -2.048 4.436 -2.233 -1.914 4.147 9 H 1 0.0012 0.0065 1.0 0.3217 0.9468 -0.0065 0.9468 -0.3217 9.0E-4 -0.0125 -0.0108 0.0233 -6.693 -5.739 12.432 -2.388 -2.048 4.436 -2.233 -1.914 4.147 10 H 1 0.0015 0.008 1.0 -0.2063 0.9785 -0.0075 0.9785 0.2063 -0.0031 -0.0055 -0.0046 0.0101 -2.919 -2.463 5.382 -1.042 -0.879 1.92 -0.974 -0.821 1.795 11 H 1 0.8667 -0.4981 0.0276 -0.0241 0.0135 0.9996 0.4982 0.867 4.0E-4 -0.0144 -0.0142 0.0286 -7.695 -7.55 15.245 -2.746 -2.694 5.44 -2.567 -2.518 5.085 12 H 1 0.8602 -0.4844 0.1594 -0.1482 0.0616 0.987 0.488 0.8727 0.0188 -0.0146 -0.0146 0.0292 -1.965 -1.953 3.918 -0.701 -0.697 1.398 -0.655 -0.652 1.307 13 C 13 0.8693 -0.4939 -0.0185 0.2088 0.3331 0.9195 0.448 0.8032 -0.3927 -0.0035 -0.0017 0.0052 -1.866 -0.89 2.757 -0.666 -0.318 0.984 -0.623 -0.297 0.92 14 H 1 0.4453 -0.259 0.8571 0.8822 -0.0368 -0.4694 0.1531 0.9652 0.2121 -0.0036 -0.0017 0.0053 -1.902 -0.903 2.805 -0.679 -0.322 1.001 -0.634 -0.301 0.936 15 H 1 PT2392.200S Fri Aug 8 15:15:48 2025 -10.54986 -10.51205 -0.97629 -0.85801 -0.84951 -0.78299 -0.70093 -0.68383 -0.60226 -0.53112 -0.52966 -0.50423 -0.46466 -0.45501 -0.45313 -0.45305 -0.45017 -0.42178 -0.32366 -0.31918 -0.30755 -0.00262 0.00786 0.00891 0.01199 0.01264 0.02797 0.02999 0.03845 0.04941 0.05629 0.06683 0.07327 0.07969 0.08814 0.09356 0.09936 0.11680 0.12001 0.12546 0.12995 0.13414 0.13644 0.13709 0.14326 0.14847 0.15476 0.15902 0.16042 0.16310 0.17607 0.17720 0.19368 0.19933 0.20778 0.21474 0.22470 0.22754 0.23277 0.23677 0.23854 0.26237 0.26287 0.26642 0.30230 0.31022 0.32174 0.32365 0.33012 0.34546 0.37776 0.38398 0.39230 0.39879 0.46503 0.47407 0.49409 0.51178 0.51921 0.55540 0.57735 0.58169 0.59090 0.59517 0.60114 0.60577 0.61698 0.65206 0.65436 0.65552 0.68199 0.71091 0.71730 0.71901 0.72355 0.74287 0.76701 0.79126 0.79254 0.81128 0.82761 0.86205 0.86808 0.88169 0.90562 0.91083 0.92949 0.94539 0.94781 0.99589 1.00439 1.03633 1.04206 1.05507 1.07467 1.08414 1.12154 1.15137 1.18514 1.26365 1.28380 1.32515 1.50209 1.51140 1.51241 1.52016 1.54802 1.55341 1.55995 1.60459 1.60728 1.61137 1.61586 1.62612 1.64949 1.68274 1.68478 1.72565 1.75785 1.77248 1.80210 1.85781 1.88332 1.92101 1.94442 1.95346 1.96107 1.97318 1.97808 1.98710 1.99579 2.03363 2.04003 2.05436 2.05469 2.10714 2.31111 2.34769 2.34883 2.36803 2.37695 2.40153 2.44128 2.47720 2.48943 2.53326 2.54694 2.54916 2.55269 2.61569 2.62137 2.62496 2.63953 2.69551 2.70987 2.71340 2.73009 2.73962 2.76158 2.77687 2.83115 2.83487 2.84975 2.86248 2.94066 2.95142 2.97728 3.01029 3.12978 3.13135 3.18261 3.40220 3.41004 3.52965 3.54675 3.68102 3.77371 3.84753 3.84766 3.86337 4.03479 4.08299 4.16953 4.18186 4.83659 23.60960 24.01153 24.06253 24.13209 24.16146 24.17887 24.27386 -10.56353 -10.55634 -10.55629 -10.55556 -10.55553 -10.55016 -10.51184 -0.96771 -0.85394 -0.83548 -0.78219 -0.69564 -0.66978 -0.59232 -0.52285 -0.52158 -0.49889 -0.45372 -0.45287 -0.45284 -0.44777 -0.44323 -0.41680 -0.31979 -0.31009 -0.03771 -0.00198 0.00730 0.01137 0.01354 0.02428 0.02899 0.03061 0.03859 0.05169 0.05703 0.06719 0.07597 0.08030 0.08801 0.09099 0.09899 0.11658 0.11978 0.12581 0.13167 0.13181 0.13686 0.13707 0.14256 0.15000 0.15467 0.15893 0.15920 0.16360 0.17593 0.17673 0.19485 0.20025 0.20461 0.21090 0.22806 0.23127 0.23315 0.23657 0.23872 0.26190 0.26260 0.27009 0.30454 0.31018 0.31873 0.32717 0.32761 0.34682 0.38352 0.38453 0.39682 0.40741 0.46478 0.47453 0.49254 0.51240 0.52160 0.55647 0.57810 0.58252 0.59129 0.59644 0.60128 0.60744 0.62281 0.65195 0.65666 0.66057 0.68501 0.71115 0.71788 0.71919 0.73070 0.74583 0.76633 0.78712 0.79301 0.81060 0.83559 0.86133 0.86518 0.88536 0.90666 0.91126 0.92660 0.94675 0.95170 1.00058 1.01105 1.03672 1.04137 1.06020 1.07443 1.07791 1.12204 1.15348 1.19041 1.28527 1.29171 1.33375 1.50594 1.51150 1.51270 1.52070 1.55490 1.55699 1.57266 1.60487 1.60735 1.61337 1.61732 1.62793 1.65658 1.68446 1.68580 1.72973 1.76521 1.77329 1.80239 1.85894 1.89539 1.92242 1.94496 1.95362 1.96133 1.97945 1.98066 1.98694 1.99787 2.03848 2.04947 2.05726 2.06209 2.10759 2.31266 2.34812 2.35362 2.37155 2.38056 2.40175 2.44647 2.47824 2.49160 2.53349 2.54928 2.54973 2.56075 2.61637 2.62175 2.62534 2.64369 2.69636 2.71080 2.71330 2.73081 2.73989 2.76182 2.77871 2.83831 2.84142 2.84930 2.86449 2.94241 2.94952 2.97886 3.01494 3.13075 3.15719 3.18564 3.40429 3.41463 3.53206 3.54712 3.68946 3.77800 3.84792 3.84804 3.86558 4.03544 4.08301 4.16918 4.18650 4.83874 23.61164 24.01439 24.06278 24.13221 24.16122 24.18137 24.27697 -2.06162491e-01 -3.53662848e-01 3.65089174e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5240 -0.8989 0.0093 1.0405 -40.2500 -40.4472 -48.1910 -2.7703 0.0154 -0.0489 2.7127 2.5156 -5.2283 -2.7703 0.0154 -0.0489 -200.8081 -60.4493 -0.3475 -71.6518 -26.2051 0.6008 -76.4280 -13.6258 0.3015 -0.2992 -1216.6924 -1143.0065 -64.8066 -342.3818 6.3813 -344.4079 2.1581 -1.9062 -1.7379 -410.2200 -236.4504 -209.5511 0.1458 -1.7993 -99.6956 0 -272.0129715 0.762126 0. 0.750067 4.553E-9 4.914E-6 2.0168424,1.8702617,-3.8871041,-2.0596356,0.0114257,-0.036358 C01 [X(C7H9)] -0.2061625 -0.3536628 0.0036509 0.000000110 -0.000001093 0.000000905 0.000000207 0.000000852 0.000001119 0.000002280 -0.000000654 0.000003021 0.000002637 -0.000002995 -0.000006717 -0.000000934 0.000004606 0.000001035 0.000000731 -0.000000013 0.000000871 0.000000786 -0.000000191 0.000000205 0.000000085 -0.000000802 0.000000852 0.000000244 0.000001244 -0.000001329 0.000000755 0.000000444 -0.000002192 -0.000000220 -0.000001427 -0.000000113 -0.000001596 0.000003179 0.000004978 -0.000015475 -0.000022710 -0.000005786 0.000003047 0.000006314 -0.000002803 0.000000357 0.000008062 0.000003220 0.000006984 0.000005184 0.000002735 84.0749 AuxInfo=1/0/N:1,2,6,3,5,4;13/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;/rA:16nC3C3C3C2C3C3HHHHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;;s12;s13;s13;s13;/rC:.46,-1.657,.008;1.8533,-1.6706,.006;2.568,-.4683,-.0043;1.8283,.6896,-.0121;.4563,.763,-.0105;-.238,-.4512,-.0002;-.0857,-2.5928,.0161;2.3882,-2.6136,.0125;3.6517,-.461,-.006;-.071,1.7098,-.0169;-1.3222,-.45,.0016;3.2089,3.0625,-.0311;3.7343,4.0175,-.0011;3.9105,4.3673,-1.0176;3.1292,4.7479,.5348;4.6879,3.8914,.5104; Gaussian 16 GINC-ARCHIE-T QSB14101 Ph radical + CH4 ES64L-G16RevC.01 UM062X 6-311++G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/6-311++G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1,2,6,3,5,4;13/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;/rA:16nC3C3C3C2C3C3HHHHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;;s12;s13;s13;s13;/rC:.46,-1.657,.008;1.8533,-1.6706,.006;2.568,-.4683,-.0043;1.8283,.6896,-.0121;.4563,.763,-.0105;-.238,-.4512,-.0002;-.0857,-2.5928,.0161;2.3882,-2.6136,.0125;3.6517,-.461,-.006;-.071,1.7098,-.0169;-1.3222,-.45,.0016;3.2089,3.0625,-.0311;3.7343,4.0175,-.0011;3.9105,4.3673,-1.0176;3.1292,4.7479,.5348;4.6879,3.8914,.5104; Ph radical + CH4 Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 12 12 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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) Structure from the checkpoint file: "Ph_rad_CH4_d.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 3 3 4 4 5 5 6 12 13 13 13 2 6 7 3 8 4 9 5 12 6 10 11 13 14 15 16 1.3934 1.3933 1.0833 1.3987 1.0841 1.374 1.0837 1.374 2.7454 1.3987 1.0837 1.0841 1.0903 1.0894 1.0894 1.0894 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 12 12 12 14 14 15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 13 13 13 13 13 13 6 7 7 3 8 8 4 9 9 5 12 12 6 10 10 5 11 11 14 15 16 15 16 16 120.6241 119.687 119.6889 120.1684 120.1228 119.7088 116.7049 121.1181 122.177 125.6271 117.2418 117.1311 116.7037 122.1709 121.1254 120.1718 120.1237 119.7045 109.4776 109.4606 109.4721 109.4863 109.4893 109.4414 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 4 4 12 12 13 13 9 9 -1 -2 181.3239 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.3671 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 12 12 3 3 3 5 5 5 4 4 10 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 13 13 6 6 6 6 3 8 3 8 5 11 5 11 4 9 4 9 5 12 5 12 6 10 6 10 14 15 16 14 15 16 1 11 1 11 0.0048 179.9939 -179.9923 -0.0031 -0.0051 -179.9971 179.992 -0.0001 -0.0077 179.9964 -179.9969 0.0072 0.012 179.9719 -179.9922 -0.0323 -0.0123 179.9958 -179.9722 0.0359 91.6321 -148.4838 -29.3748 -88.9826 30.9015 150.0105 0.0083 -179.9996 -179.9997 -0.0077 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00011 0.00019 0.00044 0.00050 0.00215 0.00247 0.01625 0.01676 0.01839 0.02249 0.02318 0.02609 0.02857 0.02938 0.05561 0.05824 0.10419 0.10654 0.11088 0.11763 0.12064 0.12105 0.12853 0.12865 0.16192 0.18024 0.19183 0.26541 0.34929 0.35004 0.35018 0.35633 0.36074 0.36126 0.36342 0.36431 0.36610 0.41703 0.41950 0.46998 0.48885 0.52289 Angle between quadratic step and forces= 69.95 degrees. 1 2 3 0.00342301 0.00001475 0.00000000 0.00000847 0.00000250 0.00000250 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2.63310 2.63302 2.04718 2.64314 2.04868 2.59656 2.04795 2.59650 5.18801 2.64312 2.04794 2.04870 2.06046 2.05863 2.05869 2.05868 2.10529 2.08893 2.08897 2.09733 2.09654 2.08931 2.03689 2.11391 2.13239 2.19261 2.04625 2.04432 2.03686 2.13229 2.11404 2.09739 2.09655 2.08924 1.91074 1.91045 1.91065 1.91090 1.91095 1.91011 3.16470 3.20036 0.00008 3.14149 -3.14146 -0.00005 -0.00009 -3.14154 3.14145 -0.00000 -0.00013 3.14153 -3.14154 0.00013 0.00021 3.14110 -3.14146 -0.00056 -0.00021 3.14152 -3.14111 0.00063 1.59928 -2.59153 -0.51269 -1.55304 0.53933 2.61818 0.00014 -3.14159 -3.14159 -0.00013 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-3.14151 0.00012 0.00016 3.13566 -3.14147 -0.00597 -0.00015 3.14154 -3.13568 0.00601 1.60360 -2.58557 -0.50509 -1.55254 0.54148 2.62196 0.00011 3.14157 -3.14159 -0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000003 0.009584 0.003422 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.303148e-08 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 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= 4 C-PCM UFF Total charges None Matrix inversion Benzene 2.270600 2.253301 0.000000 1.393376 0.000000 2.420051 1.398690 0.000000 2.716505 2.360437 1.374038 0.000000 2.420047 2.806112 2.444454 1.374008 0.000000 1.393334 2.420914 2.806066 2.360386 1.398680 0.000000 1.083320 2.147148 3.399374 3.799825 3.399375 2.147131 0.000000 2.152439 1.084117 2.152817 3.350387 3.890219 3.401952 2.473975 0.000000 3.408448 2.167381 1.083728 2.156022 3.421770 3.889729 4.302693 2.496082 0.000000 3.408475 3.889769 3.421729 2.155929 1.083724 2.167446 4.302740 4.973886 4.309309 0.000000 2.152418 3.401973 3.890181 3.350319 2.152769 1.084126 2.473983 4.295085 4.973854 2.496124 0.000000 5.461882 4.923591 3.588669 2.745377 3.586841 4.922251 6.545202 5.735291 3.551286 3.547926 5.733233 0.000000 6.551410 5.991058 4.634976 3.835038 4.619225 5.978978 7.634704 6.766327 4.479228 4.450348 6.747327 1.090350 0.000000 7.017829 6.460339 5.119804 4.344147 5.092833 6.439172 8.092039 7.218780 4.939872 4.890363 7.185122 1.779810 1.089378 0.000000 6.958797 6.565437 5.273972 4.296627 4.829216 6.217279 8.030602 7.417088 5.262870 4.446958 6.864202 1.779650 1.089411 1.779139 0.000000 6.993755 6.263050 4.875100 4.324541 5.288188 6.586613 8.067023 6.917490 4.503758 5.261571 7.431544 1.779773 1.089406 1.779168 1.778670 0.000000 5.4421477 1.1417822 0.9494455 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. NBasis= 217 RedAO= T EigKep= 1.20D-06 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 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= 224 224 224 224 224 MxSgAt= 16 MxSgA2= 16. 1 open 1 1 1 -272.012971526412 -272.012971526 1 0.7621 2.708420290085e+02 -1.130990004628e+03 3.376589326563e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2684249818 LenY= 2684199201 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. 0.7621 Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2706, EpsInf= 2.2533) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 4944 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=570032788. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2684354560 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.91D-14 1.96D-09 XBig12= 1.24D+02 4.04D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.91D-14 1.96D-09 XBig12= 1.57D+01 5.14D-01. 48 vectors produced by pass 2 Test12= 1.91D-14 1.96D-09 XBig12= 2.41D-01 8.06D-02. 48 vectors produced by pass 3 Test12= 1.91D-14 1.96D-09 XBig12= 2.71D-03 9.34D-03. 48 vectors produced by pass 4 Test12= 1.91D-14 1.96D-09 XBig12= 3.32D-05 1.45D-03. 48 vectors produced by pass 5 Test12= 1.91D-14 1.96D-09 XBig12= 3.34D-07 9.87D-05. 42 vectors produced by pass 6 Test12= 1.91D-14 1.96D-09 XBig12= 1.99D-09 5.19D-06. 20 vectors produced by pass 7 Test12= 1.91D-14 1.96D-09 XBig12= 1.02D-11 3.55D-07. 3 vectors produced by pass 8 Test12= 1.91D-14 1.96D-09 XBig12= 6.66D-14 2.68D-08. 2 vectors produced by pass 9 Test12= 1.91D-14 1.96D-09 XBig12= 4.53D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 355 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.29 Bohr**3. 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