Gaussian 16 GINC-NODE035 QSB14101 Me-C6H6 radical - TS ES64L-G16RevC.01 3-Oct-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 16 16 (5D, 7F) 6-311++G(d,p) UM062X 6-311++G(d,p) FTS #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/6-311++G(d,p)scrf(CPCM,solvent=benzene) opt=(ts,calcfc,noeigentest) freq=noraman temperature=403.15 84.0749 0 2 AuxInfo=1/0/N:1,2,6,3,5,4;13/E:(1,2,3,4,5,6);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3/rA:16nC3C3C3C3C3C3HHHHHHC3HHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s6;;s13;s13;s13;/rC:-1.8766,-.3626,-.3149;-.5333,-.3544,.0114;.1425,.8558,.2042;-.5332,2.0657,.0099;-1.8765,2.0736,-.3165;-2.6072,.8555,-.3647;-2.3948,-1.3009,-.4757;.0053,-1.2911,.1002;1.195,.8559,.4602;.0055,3.0025,.0975;-2.3946,3.0117,-.4785;-3.5892,.8552,-.824;-3.5496,.8568,1.5641;-4.1244,1.7761,1.5437;-4.1244,-.0626,1.5449;-2.6719,.8572,2.2; g16 Output=C6H6Me_d_sC6C13_13ts.log nprocshared=10 mem=20GB chk=C6H6Me_d_sC6C13_13ts #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/6-311++G(d,p) scrf 1/5=1,10=4,11=1,18=20,26=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=2,72=12,74=-55,140=1/1,2,3 4//1 5/5=2,7=200,8=3,13=1,38=5,53=12/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=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 1/5=1,11=1,18=20,26=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 Me-C6H6 radical - TS 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 6 13 13 13 2 6 7 3 8 4 9 5 10 6 11 12 13 14 15 16 1.3824 1.4213 1.0839 1.3994 1.0841 1.3994 1.0832 1.3824 1.0841 1.4213 1.0839 1.0841 2.1467 1.0845 1.0845 1.0838 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 A25 A26 A27 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 12 6 6 6 14 14 15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 13 13 13 13 13 13 6 7 7 3 8 8 4 9 9 5 10 10 6 11 11 5 12 13 12 13 13 14 15 16 15 16 16 120.1833 120.3121 119.4012 120.4529 119.8015 119.7353 119.7005 120.1227 120.1226 120.453 119.7352 119.8016 120.1832 120.3122 119.4011 117.969 118.7061 101.227 118.7061 101.2273 89.024 102.4885 102.4875 99.8863 115.9398 116.1017 116.1015 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 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 D31 D32 D33 D34 D35 D36 D37 6 6 7 7 2 2 2 7 7 7 1 1 8 8 2 2 9 9 3 3 10 10 4 4 4 11 11 11 1 1 1 5 5 5 12 12 12 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 2 2 2 6 6 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 3 8 3 8 5 12 13 5 12 13 4 9 4 9 5 10 5 10 6 11 6 11 1 12 13 1 12 13 14 15 16 14 15 16 14 15 16 -4.476 176.6919 179.2436 0.4115 11.3763 166.9978 -97.9019 -172.3095 -16.688 78.4123 -2.7035 179.9734 176.1294 -1.1937 2.7033 -176.1301 -179.9736 1.193 4.4763 -179.2434 -176.6911 -0.4107 -11.3764 -166.9979 97.9016 172.3094 16.6879 -78.4126 -179.3643 -58.838 60.8986 58.8412 179.3675 -60.8959 -60.2616 60.2647 -179.9987 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|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 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= 1.65D-06 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Berny optimization. saddle point Step number 2 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.06540 0.00119 0.00856 0.01419 0.01701 0.01843 0.02102 0.02463 0.02504 0.02761 0.03064 0.03547 0.03762 0.04203 0.05313 0.05940 0.06831 0.06959 0.09485 0.10591 0.10675 0.11470 0.12153 0.12435 0.14112 0.18602 0.19091 0.27072 0.35259 0.36029 0.36040 0.36259 0.36290 0.36324 0.36343 0.36436 0.36576 0.37370 0.41029 0.43060 0.44920 0.51932 6.433699353e-08 -1.52261363e-08 Linear search 1 2 0.00016365 0.00000001 0.00000001 0.00000001 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 A27 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 D31 D32 D33 D34 D35 D36 D37 2.61371 2.68110 2.04829 2.64333 2.04865 2.64333 2.04698 2.61371 2.04865 2.68110 2.04829 2.04834 4.08609 2.04873 2.04873 2.04745 2.09724 2.09959 2.08460 2.10184 2.09117 2.09001 2.08921 2.09655 2.09655 2.10184 2.09001 2.09117 2.09724 2.09959 2.08460 2.06161 2.07439 1.76142 2.07439 1.76142 1.54549 1.78548 1.78547 1.73264 2.02716 2.03014 2.03014 -0.07589 3.08527 3.12981 0.00780 0.19287 2.92972 -1.70569 -3.01228 -0.27544 1.37234 -0.04544 3.14106 3.07659 -0.02010 0.04543 -3.07661 -3.14106 0.02009 0.07590 -3.12981 -3.08526 -0.00778 -0.19288 -2.92972 1.70569 3.01228 0.27544 -1.37234 -3.13165 -1.02662 1.06246 1.02669 3.13172 -1.06239 -1.05248 1.05255 -3.14156 -0.00001 0.00004 0.00000 0.00002 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00004 0.00000 0.00000 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 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 0.00000 -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 0.00001 0.00000 -0.00000 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 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 0.00002 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00088 -0.00002 -0.00002 -0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00005 0.00002 -0.00003 0.00002 -0.00003 -0.00018 -0.00011 -0.00011 -0.00021 0.00007 0.00010 0.00010 0.00011 0.00009 0.00003 0.00001 -0.00027 -0.00001 -0.00023 -0.00020 0.00007 -0.00015 0.00006 0.00001 0.00009 0.00003 -0.00006 -0.00009 -0.00001 -0.00003 -0.00011 -0.00003 -0.00009 -0.00001 0.00027 0.00001 0.00023 0.00020 -0.00007 0.00015 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00088 -0.00002 -0.00002 -0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00005 0.00002 -0.00003 0.00002 -0.00003 -0.00018 -0.00011 -0.00011 -0.00021 0.00007 0.00010 0.00010 0.00011 0.00009 0.00003 0.00001 -0.00027 -0.00001 -0.00023 -0.00020 0.00007 -0.00015 0.00006 0.00001 0.00009 0.00003 -0.00006 -0.00009 -0.00001 -0.00003 -0.00011 -0.00003 -0.00009 -0.00001 0.00027 0.00001 0.00023 0.00020 -0.00007 0.00015 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 2.61371 2.68109 2.04829 2.64335 2.04865 2.64335 2.04698 2.61371 2.04865 2.68109 2.04829 2.04834 4.08697 2.04871 2.04871 2.04742 2.09724 2.09959 2.08460 2.10184 2.09117 2.09001 2.08922 2.09655 2.09655 2.10184 2.09001 2.09117 2.09724 2.09959 2.08460 2.06166 2.07442 1.76139 2.07442 1.76139 1.54531 1.78538 1.78536 1.73243 2.02724 2.03024 2.03024 -0.07578 3.08536 3.12985 0.00780 0.19260 2.92971 -1.70592 -3.01248 -0.27537 1.37218 -0.04538 3.14106 3.07668 -0.02007 0.04537 -3.07669 -3.14106 0.02005 0.07579 -3.12984 -3.08535 -0.00779 -0.19260 -2.92971 1.70592 3.01248 0.27537 -1.37218 -3.13164 -1.02661 1.06247 1.02667 3.13170 -1.06241 -1.05248 1.05255 -3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000010 0.000586 0.000164 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 2.455546e-08 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 6 13 13 13 2 6 7 3 8 4 9 5 10 6 11 12 13 14 15 16 1.3831 1.4188 1.0839 1.3988 1.0841 1.3988 1.0832 1.3831 1.0841 1.4188 1.0839 1.0839 2.1623 1.0841 1.0841 1.0835 -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 = -0.0001|-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 A25 A26 A27 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 12 6 6 6 14 14 15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 13 13 13 13 13 13 6 7 7 3 8 8 4 9 9 5 10 10 6 11 11 5 12 13 12 13 13 14 15 16 15 16 16 120.1631 120.2974 119.4385 120.4267 119.8149 119.7489 119.7028 120.1235 120.1235 120.4268 119.7488 119.8149 120.163 120.2974 119.4386 118.1217 118.8541 100.9222 118.854 100.9222 88.5502 102.3006 102.2999 99.2729 116.1479 116.3187 116.3187 -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 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 D31 D32 D33 D34 D35 D36 6 6 7 7 2 2 2 7 7 7 1 1 8 8 2 2 9 9 3 3 10 10 4 4 4 11 11 11 1 1 1 5 5 5 12 12 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 2 2 2 2 6 6 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 13 13 13 13 13 13 13 13 3 8 3 8 5 12 13 5 12 13 4 9 4 9 5 10 5 10 6 11 6 11 1 12 13 1 12 13 14 15 16 14 15 16 14 15 -4.3484 176.7731 179.3251 0.4467 11.0509 167.8605 -97.7289 -172.5911 -15.7815 78.629 -2.6033 179.9693 176.2759 -1.1515 2.6032 -176.2765 -179.9694 1.1508 4.3487 -179.3248 -176.7723 -0.4458 -11.051 -167.8606 97.7288 172.5909 15.7813 -78.6293 -179.4302 -58.8208 60.8744 58.825 179.4344 -60.8704 -60.3025 60.3068 -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|-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 Matrix inversion 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:(1,2,3,4,5,6);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3/rA:16nC3C3C3C3C3C3HHHHHHC3HHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s6;;s13;s13;s13;/rC:-1.8766,-.3626,-.3149;-.5333,-.3544,.0114;.1425,.8558,.2042;-.5332,2.0657,.0099;-1.8765,2.0736,-.3165;-2.6072,.8555,-.3647;-2.3948,-1.3009,-.4757;.0053,-1.2911,.1002;1.195,.8559,.4602;.0055,3.0025,.0975;-2.3946,3.0117,-.4785;-3.5892,.8552,-.824;-3.5496,.8568,1.5641;-4.1244,1.7761,1.5437;-4.1244,-.0626,1.5449;-2.6719,.8572,2.2; 0.000000 1.382400 0.000000 2.414594 1.399390 0.000000 2.794060 2.420148 1.399389 0.000000 2.436111 2.794061 2.414594 1.382399 0.000000 1.421255 2.430352 2.807912 2.430351 1.421255 0.000000 1.083911 2.144389 3.398685 3.877560 3.417716 2.169647 0.000000 2.139159 1.084111 2.153725 3.400929 3.877572 3.413102 2.468275 0.000000 3.394059 2.157071 1.083174 2.157069 3.394058 3.890619 4.291138 2.480778 0.000000 3.877571 3.400929 2.153722 1.084112 2.139159 3.413101 4.960710 4.293548 2.480772 0.000000 3.417715 3.877562 3.398685 2.144389 1.083910 2.169647 4.312578 4.960710 4.291136 2.468277 0.000000 2.162268 3.391185 3.870758 3.391185 2.162268 1.084111 2.489334 4.287386 4.953544 4.287388 2.489333 0.000000 2.795812 3.602228 3.934539 3.602230 2.795818 2.146749 3.185902 4.403818 4.871272 4.403817 3.185912 2.388418 0.000000 3.616799 4.447854 4.565902 3.915789 2.932899 2.606050 4.066648 5.342852 5.506030 4.544376 2.933938 2.596194 1.084476 0.000000 2.932852 3.915737 4.565861 4.447830 3.616793 2.606034 2.933883 4.544320 5.505985 5.342830 4.066662 2.596198 1.084477 1.838772 0.000000 2.906076 3.291175 3.450237 3.291159 2.906061 2.565558 3.448709 4.023909 4.240264 4.023880 3.448688 3.160049 1.083798 1.839821 1.839819 0.000000 4.0226861 2.5449603 1.9804861 -10.54158 -10.54117 -0.96125 -0.84871 -0.84566 -0.76969 -0.68924 -0.68445 -0.60113 -0.53687 -0.51581 -0.49664 -0.49044 -0.47569 -0.47122 -0.44480 -0.40691 -0.40003 -0.34875 -0.31647 -0.21329 -0.00234 0.01171 0.01209 0.01939 0.02013 0.03152 0.03313 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AuxInfo=1/0/N:1,2,6,3,5,4;13/E:(1,2,3,4,5,6);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3/rA:16nC3C3C3C3C3C3HHHHHHC3HHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s6;;s13;s13;s13;/rC:-1.8771,-.3614,-.3189;-.5341,-.3539,.012;.1409,.8558,.2059;-.534,2.0652,.0104;-1.877,2.0724,-.3205;-2.6044,.8555,-.3744;-2.3955,-1.2997,-.4794;.0035,-1.2908,.104;1.1926,.8559,.4654;.0037,3.0021,.1013;-2.3953,3.0105,-.4822;-3.5909,.8552,-.8236;-3.5498,.8568,1.5702;-4.1227,1.7769,1.5478;-4.1228,-.0634,1.549;-2.6645,.8572,2.1947; 0.000000 1.383115 0.000000 2.414378 1.398793 0.000000 2.792980 2.419143 1.398791 0.000000 2.433809 2.792981 2.414379 1.383116 0.000000 1.418777 2.428566 2.805991 2.428566 1.418777 0.000000 1.083910 2.144877 3.398364 3.876529 3.415415 2.167819 0.000000 2.139932 1.084097 2.153320 3.400065 3.876526 3.411261 2.468964 0.000000 3.394082 2.156575 1.083213 2.156573 3.394082 3.888762 4.291079 2.480424 0.000000 3.876524 3.400065 2.153318 1.084097 2.139932 3.411261 4.959747 4.292915 2.480421 0.000000 3.415415 3.876530 3.398364 2.144878 1.083910 2.167820 4.310197 4.959748 4.291078 2.468965 0.000000 2.161511 3.391754 3.871220 3.391753 2.161510 1.083936 2.488212 4.287872 4.954119 4.287873 2.488212 0.000000 2.801940 3.603916 3.934862 3.603915 2.801941 2.162268 3.191180 4.403192 4.869421 4.403185 3.191183 2.394101 0.000000 3.619438 4.447180 4.563812 3.914789 2.936242 2.617172 4.069226 5.340556 5.502079 4.541084 2.937140 2.599222 1.084142 0.000000 2.936198 3.914733 4.563764 4.447151 3.619431 2.617161 2.937092 4.541026 5.502026 5.340528 4.069242 2.599239 1.084142 1.840291 0.000000 2.902335 3.281719 3.438909 3.281689 2.902305 2.569882 3.446076 4.012888 4.227044 4.012839 3.446033 3.157278 1.083462 1.841420 1.841420 0.000000 4.0125565 2.5421324 1.9828920 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= 1.61D-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 0.7806 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 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= 0. 45 vectors produced by pass 0 Test12= 1.91D-14 1.96D-09 XBig12= 2.11D-01 1.10D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.91D-14 1.96D-09 XBig12= 2.96D-02 3.79D-02. 45 vectors produced by pass 2 Test12= 1.91D-14 1.96D-09 XBig12= 7.62D-04 6.04D-03. 45 vectors produced by pass 3 Test12= 1.91D-14 1.96D-09 XBig12= 1.10D-05 6.61D-04. 45 vectors produced by pass 4 Test12= 1.91D-14 1.96D-09 XBig12= 1.21D-07 4.49D-05. 45 vectors produced by pass 5 Test12= 1.91D-14 1.96D-09 XBig12= 1.20D-09 4.92D-06. 44 vectors produced by pass 6 Test12= 1.91D-14 1.96D-09 XBig12= 8.82D-12 2.40D-07. 21 vectors produced by pass 7 Test12= 1.91D-14 1.96D-09 XBig12= 5.86D-14 3.59D-08. 1 vectors produced by pass 8 Test12= 1.91D-14 1.96D-09 XBig12= 4.50D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 336 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 135.724 -0.005 113.527 -5.698 -0.017 86.546 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 0.03529 -0.02204 0.02984 -0.02204 0.03529 -0.01609 -0.00346 0.00114 -0.00365 0.00114 -0.00346 0.01235 0.25887 -0.00937 -0.00937 -0.01060 39.67734 -24.78108 33.54143 -24.78142 39.67824 -18.09206 -15.48405 5.10451 -16.33621 5.10451 -15.48426 55.19939 291.01802 -41.90366 -41.90455 -47.38895 14.15786 -8.84251 11.96842 -8.84263 14.15818 -6.45570 -5.52510 1.82142 -5.82916 1.82141 -5.52517 19.69652 103.84247 -14.95227 -14.95258 -16.90956 13.23494 -8.26608 11.18822 -8.26619 13.23524 -6.03486 -5.16492 1.70268 -5.44917 1.70268 -5.16499 18.41253 97.07316 -13.97756 -13.97785 -15.80725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.093658 0.040531 -0.090014 0.040531 -0.093658 0.043422 -0.008373 0.004060 0.018344 0.004060 -0.008375 -0.009559 -0.178832 -0.012735 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-0.697 -0.242 0.938 -0.651 -0.226 0.877 8 H 1 0.0 1.0 -6.0E-4 -0.1965 6.0E-4 0.9805 0.9805 1.0E-4 0.1965 -0.0179 -0.0013 0.0191 -9.529 -0.679 10.208 -3.4 -0.242 3.642 -3.179 -0.226 3.405 9 H 1 -0.0125 0.3854 0.9227 0.374 0.8576 -0.3532 0.9273 -0.3407 0.1548 -0.0037 -0.0013 0.0049 -1.952 -0.677 2.629 -0.697 -0.242 0.938 -0.651 -0.226 0.877 10 H 1 0.7953 0.4701 0.3828 -0.4771 0.0958 0.8736 -0.374 0.8774 -0.3004 -0.0169 -8.0E-4 0.0176 -8.996 -0.414 9.411 -3.21 -0.148 3.358 -3.001 -0.138 3.139 11 H 1 0.9979 -0.0 0.0647 0.0 1.0 -6.0E-4 -0.0647 6.0E-4 0.9979 -0.0096 -4.0E-4 0.0101 -5.144 -0.228 5.372 -1.836 -0.081 1.917 -1.716 -0.076 1.792 12 H 1 -1.0E-4 1.0 -7.0E-4 0.9072 4.0E-4 0.4208 -0.4208 6.0E-4 0.9072 -0.3832 -0.3819 0.7652 -51.427 -51.25 102.677 -18.35 -18.287 36.638 -17.154 -17.095 34.249 13 C 13 0.7862 0.4958 0.369 -0.2541 -0.285 0.9243 -0.5634 0.8203 0.0981 -0.0504 -0.0096 0.0599 -26.89 -5.097 31.986 -9.595 -1.819 11.413 -8.969 -1.7 10.669 14 H 1 0.7861 -0.4954 0.3696 -0.2541 0.2862 0.9239 0.5634 0.8202 -0.0991 -0.0504 -0.0096 0.0599 -26.89 -5.097 31.986 -9.595 -1.819 11.414 -8.969 -1.7 10.669 15 H 1 -1.97695990e-01 1.90137789e-05 1.64401500e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 0.000063852 0.000008425 0.000045255 -0.000091626 -0.000006372 -0.000014916 0.000052168 -0.000000217 0.000003320 -0.000090674 0.000006735 -0.000014609 0.000062808 -0.000008258 0.000045225 -0.001310029 0.000001513 0.002661542 -0.000011502 0.000011528 0.000005180 0.000007172 0.000007296 0.000004940 0.000001625 -0.000000051 -0.000002307 0.000006961 -0.000007463 0.000004906 -0.000011348 -0.000011405 0.000005233 0.000013033 0.000000043 -0.000081548 0.001213157 -0.000002217 -0.002498526 0.000017201 -0.000017621 -0.000019675 0.000017263 0.000018021 -0.000019637 0.000059938 0.000000042 -0.000124380 0.002661542 0.000587637 (Enter /opt/software/gaussian/g16/l716.exe) open 1 1 1 -272.006277947383 -272.006376171587 -0.000098224204 -272.006395427705 -0.000019256117 -272.006400957626 -0.000005529921 -272.006405946059 -0.000004988434 -272.006406840411 -0.000000894352 -272.006407123500 -0.000000283090 -272.006407150412 -0.000000026912 -272.006407157141 -0.000000006729 -272.006407158512 -0.000000001370 -272.006407158720 -0.000000000208 -272.006407158731 -0.000000000011 -272.006407158734 -0.000000000004 -272.006407159 13 0.7792 2.708167694556e+02 -1.181127802956e+03 3.628800146318e+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. 0.7792 (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 0.03396 -0.02085 0.02795 -0.02085 0.03396 -0.01319 -0.00329 0.00109 -0.00343 0.00109 -0.00329 0.01193 0.26078 -0.00985 -0.00985 -0.01103 38.17725 -23.44312 31.41709 -23.44341 38.17829 -14.82858 -14.69688 4.85743 -15.31466 4.85742 -14.69709 53.33665 293.16563 -44.00708 -44.00768 -49.30041 13.62259 -8.36509 11.21040 -8.36519 13.62296 -5.29121 -5.24421 1.73325 -5.46465 1.73325 -5.24429 19.03184 104.60879 -15.70282 -15.70303 -17.59161 12.73456 -7.81978 10.47961 -7.81988 12.73491 -4.94628 -4.90235 1.62026 -5.10842 1.62026 -4.90242 17.79119 97.78953 -14.67918 -14.67938 -16.44485 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.088227 0.038511 -0.083595 0.038511 -0.088227 0.043293 -0.008067 0.003962 0.017313 0.003962 -0.008069 -0.009902 -0.191780 -0.013698 -0.013697 0.028165 -0.108498 0.034742 -0.117754 0.034727 -0.108523 0.063880 0.009463 -0.000932 -0.016825 -0.000935 0.009445 -0.000854 -0.397493 0.028223 0.028228 -0.052095 0.196725 -0.073253 0.201349 -0.073238 0.196750 -0.107173 -0.001396 -0.003031 -0.000488 -0.003028 -0.001376 0.010756 0.589272 -0.014525 -0.014531 0.023930 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.002189 0.001222 -0.000054 -0.001191 0.002071 0.000037 0.011266 0.001731 0.000001 -0.001730 -0.011269 -0.000000 -0.000295 -0.049631 0.049610 0.000023 -0.090290 0.024233 -0.081788 0.024234 -0.090295 0.056153 -0.002885 0.000812 0.003694 0.000814 -0.002871 -0.001178 -0.448782 -0.015972 -0.016037 0.035888 0.009303 0.005613 0.000208 -0.005754 -0.008901 -0.000112 0.007728 0.001166 0.000010 -0.001168 -0.007742 0.000008 0.000649 -0.002059 0.002003 0.000050 0.9562 -0.0856 0.28 0.0902 0.9959 -0.0037 -0.2785 0.0288 0.96 -0.1145 -0.1087 0.2232 -15.361 -14.591 29.951 -5.481 -5.206 10.687 -5.124 -4.867 9.991 1 C 13 -0.2021 -0.0463 0.9783 -0.2512 0.9679 -0.0061 0.9466 0.247 0.2072 -0.0785 0.0344 0.0441 -10.537 4.615 5.922 -3.76 1.647 2.113 -3.515 1.539 1.976 2 C 13 0.0 1.0 -6.0E-4 0.9662 1.0E-4 0.2576 -0.2576 6.0E-4 0.9662 -0.1178 -0.1054 0.2232 -15.802 -14.144 29.945 -5.638 -5.047 10.685 -5.271 -4.718 9.989 3 C 13 -0.2021 0.0476 0.9782 0.2513 0.9679 0.0048 0.9466 -0.2468 0.2075 -0.0785 0.0344 0.0441 -10.537 4.615 5.922 -3.76 1.647 2.113 -3.515 1.539 1.976 4 C 13 0.9562 0.0859 0.2799 -0.0901 0.9959 0.0024 -0.2785 -0.0275 0.96 -0.1145 -0.1087 0.2232 -15.361 -14.591 29.952 -5.481 -5.206 10.687 -5.124 -4.867 9.991 5 C 13 -0.3151 6.0E-4 0.949 0.949 2.0E-4 0.3151 0.0 1.0 -6.0E-4 -0.1258 0.0619 0.0639 -16.884 8.312 8.572 -6.024 2.966 3.059 -5.632 2.772 2.859 6 C 13 0.7897 -0.4669 0.3981 -0.4965 -0.1051 0.8617 0.3605 0.8781 0.3148 -0.0162 -7.0E-4 0.0169 -8.634 -0.361 8.995 -3.081 -0.129 3.21 -2.88 -0.12 3.0 7 H 1 -0.0059 -0.4034 0.915 -0.3514 0.8575 0.3758 0.9362 0.3193 0.1469 -0.0035 -0.0011 0.0047 -1.894 -0.603 2.497 -0.676 -0.215 0.891 -0.632 -0.201 0.833 8 H 1 0.0 1.0 -6.0E-4 -0.1954 6.0E-4 0.9807 0.9807 1.0E-4 0.1954 -0.0168 -0.0012 0.018 -8.977 -0.653 9.63 -3.203 -0.233 3.436 -2.994 -0.218 3.212 9 H 1 -0.0059 0.4046 0.9145 0.3514 0.857 -0.3769 0.9362 -0.3191 0.1473 -0.0035 -0.0011 0.0047 -1.894 -0.603 2.497 -0.676 -0.215 0.891 -0.632 -0.201 0.833 10 H 1 0.7897 0.4673 0.3975 -0.4965 0.1062 0.8615 -0.3604 0.8777 -0.3159 -0.0162 -7.0E-4 0.0169 -8.634 -0.361 8.995 -3.081 -0.129 3.21 -2.88 -0.12 3.0 11 H 1 0.9984 -0.0 0.0567 0.0 1.0 -6.0E-4 -0.0567 6.0E-4 0.9984 -0.01 -9.0E-4 0.0108 -5.319 -0.456 5.775 -1.898 -0.163 2.061 -1.774 -0.152 1.926 12 H 1 -0.0 1.0 -7.0E-4 0.9101 3.0E-4 0.4145 -0.4145 6.0E-4 0.9101 -0.3975 -0.3962 0.7937 -53.34 -53.161 106.501 -19.033 -18.969 38.002 -17.792 -17.733 35.525 13 C 13 0.7893 0.4962 0.3616 -0.2502 -0.2778 0.9275 -0.5607 0.8225 0.0951 -0.0522 -0.0096 0.0618 -27.861 -5.122 32.983 -9.941 -1.828 11.769 -9.293 -1.709 11.002 14 H 1 0.7893 -0.4958 0.3622 -0.2502 0.279 0.9271 0.5607 0.8224 -0.0962 -0.0522 -0.0096 0.0618 -27.861 -5.122 32.983 -9.941 -1.828 11.769 -9.293 -1.709 11.002 15 H 1 PT3353.600S Fri Oct 3 19:55:09 2025 -10.54167 -10.54044 -0.96149 -0.84874 -0.84560 -0.76978 -0.68913 -0.68472 -0.60133 -0.53672 -0.51585 -0.49660 -0.49038 -0.47611 -0.47194 -0.44463 -0.40678 -0.40032 -0.34798 -0.31608 -0.21451 -0.00236 0.01173 0.01210 0.01924 0.02025 0.03154 0.03312 0.03337 0.04767 0.05274 0.06098 0.07697 0.09603 0.09764 0.11195 0.11565 0.12237 0.12448 0.12736 0.13025 0.13334 0.13494 0.13791 0.14610 0.15796 0.16046 0.16834 0.17073 0.17300 0.17554 0.18031 0.19510 0.19701 0.20034 0.21057 0.22142 0.22814 0.24134 0.24990 0.25185 0.26055 0.26404 0.28552 0.30522 0.31179 0.31670 0.32112 0.33700 0.35804 0.37918 0.38086 0.39057 0.39287 0.47616 0.48007 0.48240 0.51217 0.55117 0.55357 0.58869 0.58954 0.59797 0.60748 0.60854 0.61633 0.63121 0.63938 0.67540 0.68663 0.69483 0.71787 0.72217 0.73560 0.76013 0.76845 0.77742 0.78106 0.79517 0.79857 0.85210 0.85898 0.86446 0.88772 0.90881 0.91134 0.92071 0.92620 0.95574 1.02775 1.04091 1.05112 1.06951 1.11337 1.12855 1.14604 1.17446 1.19720 1.24330 1.30183 1.34753 1.41781 1.47604 1.51780 1.54275 1.56092 1.57352 1.58041 1.59672 1.61533 1.61734 1.65699 1.67333 1.69325 1.69389 1.71711 1.73569 1.79170 1.80458 1.83195 1.84770 1.86031 1.86441 1.88085 1.90819 1.91718 1.93659 1.95914 1.99219 2.01334 2.02303 2.03795 2.06035 2.06453 2.10484 2.11849 2.15785 2.18804 2.33397 2.34546 2.43349 2.45171 2.49412 2.50331 2.50620 2.55347 2.57487 2.57982 2.58381 2.61430 2.64511 2.65534 2.69825 2.72675 2.74749 2.75371 2.77800 2.78339 2.79089 2.83275 2.87593 2.89498 2.90742 2.91899 2.96205 2.98288 2.99794 3.06883 3.12935 3.17051 3.24609 3.40002 3.43875 3.55196 3.57317 3.57834 3.65328 3.78294 3.78296 4.04169 4.04594 4.11513 4.19675 4.20337 4.81463 23.71516 24.01893 24.02514 24.08782 24.12696 24.19217 24.25476 -10.56040 -10.54335 -10.54327 -10.54194 -10.54193 -10.54065 -10.53424 -0.95867 -0.84458 -0.84290 -0.74154 -0.68495 -0.68283 -0.59923 -0.53426 -0.51297 -0.49238 -0.48868 -0.46503 -0.46285 -0.43234 -0.40439 -0.39905 -0.31893 -0.30635 -0.04410 0.00044 0.01483 0.01486 0.02491 0.02730 0.03489 0.03602 0.04996 0.05618 0.06144 0.06510 0.07324 0.09486 0.10886 0.11071 0.11539 0.12054 0.12203 0.12915 0.13000 0.13421 0.13576 0.13900 0.14950 0.15905 0.15997 0.16416 0.17052 0.17297 0.17678 0.17995 0.19523 0.19752 0.19803 0.21253 0.22660 0.22856 0.24146 0.24939 0.25243 0.26548 0.27339 0.28567 0.30695 0.31375 0.31847 0.32253 0.33825 0.36029 0.38095 0.38203 0.39248 0.39511 0.47847 0.48036 0.48359 0.51391 0.55444 0.56265 0.59044 0.59338 0.59937 0.60917 0.61009 0.62311 0.63784 0.63962 0.68071 0.69002 0.69795 0.72790 0.73064 0.74273 0.76613 0.77122 0.77950 0.78402 0.79630 0.80282 0.85959 0.86013 0.86892 0.89070 0.91121 0.91292 0.92074 0.93307 0.95999 1.03110 1.04502 1.06137 1.07559 1.11994 1.13474 1.14897 1.17883 1.20241 1.25251 1.30519 1.35657 1.42779 1.48069 1.52002 1.54604 1.56365 1.57624 1.59137 1.60841 1.61745 1.61873 1.66193 1.67882 1.69520 1.69695 1.71821 1.74336 1.79506 1.80889 1.83657 1.85275 1.86426 1.86861 1.89259 1.91482 1.91971 1.94602 1.96380 1.99398 2.01619 2.02656 2.04178 2.06325 2.06962 2.11189 2.12179 2.17304 2.19919 2.33796 2.34979 2.43430 2.45409 2.49611 2.50514 2.51169 2.56457 2.58278 2.59040 2.59645 2.61748 2.65399 2.66701 2.70635 2.72935 2.75347 2.75414 2.77922 2.78563 2.79472 2.84401 2.87616 2.89896 2.91839 2.93141 2.96625 2.99063 3.00317 3.07369 3.13719 3.17206 3.27183 3.40135 3.44129 3.55380 3.57554 3.58022 3.65629 3.80237 3.80304 4.04483 4.04972 4.11783 4.20044 4.20812 4.82102 23.71555 24.02638 24.03103 24.08736 24.12911 24.19337 24.25619 -1.89629065e-01 1.73003835e-05 1.37567721e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4820 0.0000 0.0350 0.4833 -38.3236 -39.5376 -48.5764 -0.4109 2.4651 0.0240 3.8223 2.6082 -6.4305 -0.4109 2.4651 0.0240 195.3165 -101.5124 -25.6824 64.5228 -32.8037 -16.5923 79.4411 -41.5717 -8.5180 2.1189 -1147.7942 -464.3057 -221.9143 167.2177 129.4497 166.3014 -21.8940 105.0261 -21.9397 -259.3704 -263.7808 -129.6302 -14.2201 34.3975 68.0040 0 -272.0064072 0.779184 0. 0.750495 8.701E-9 1.979E-5 2.8417831,1.9391477,-4.7809308,-0.3054842,1.8327258,0.0178723 C01 [X(C7H9)] -0.1896291 0.0000173 0.0137568 0.000033019 -0.000036195 0.000004579 -0.000020397 -0.000018155 -0.000010668 0.000015883 -0.000000025 0.000006229 -0.000020411 0.000018151 -0.000010666 0.000033037 0.000036198 0.000004567 -0.000064422 0.000000080 0.000068650 0.000000001 -0.000000720 0.000002013 -0.000000677 0.000000217 -0.000000517 -0.000000247 -0.000000015 0.000000324 -0.000000655 -0.000000227 -0.000000467 0.000000020 0.000000752 0.000002063 0.000002199 0.000000007 -0.000014729 0.000021887 -0.000000036 -0.000048332 0.000000558 -0.000003813 0.000000039 0.000000519 0.000003806 0.000000016 -0.000000313 -0.000000026 -0.000003102 84.0749 AuxInfo=1/0/N:1,2,6,3,5,4;13/E:(1,2,3,4,5,6);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3/rA:16nC3C3C3C3C3C3HHHHHHC3HHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s6;;s13;s13;s13;/rC:-1.8771,-.3614,-.3189;-.5341,-.3539,.012;.1409,.8557,.2059;-.534,2.0652,.0104;-1.877,2.0724,-.3205;-2.6044,.8555,-.3744;-2.3955,-1.2997,-.4794;.0035,-1.2908,.104;1.1926,.8559,.4654;.0037,3.0021,.1013;-2.3953,3.0105,-.4822;-3.5909,.8552,-.8236;-3.5498,.8568,1.5702;-4.1227,1.7769,1.5478;-4.1228,-.0634,1.549;-2.6645,.8572,2.1947; Gaussian 16 GINC-NODE035 QSB14101 Me-C6H6 radical - TS 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:(1,2,3,4,5,6);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3/rA:16nC3C3C3C3C3C3HHHHHHC3HHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s6;;s13;s13;s13;/rC:-1.8771,-.3614,-.3189;-.5341,-.3539,.012;.1409,.8558,.2059;-.534,2.0652,.0104;-1.877,2.0724,-.3205;-2.6044,.8555,-.3744;-2.3955,-1.2997,-.4794;.0035,-1.2908,.104;1.1926,.8559,.4654;.0037,3.0021,.1013;-2.3953,3.0105,-.4822;-3.5909,.8552,-.8236;-3.5498,.8568,1.5702;-4.1227,1.7769,1.5478;-4.1228,-.0634,1.549;-2.6645,.8572,2.1947; Me-C6H6 radical - TS 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: "C6H6Me_d_sC6C13_13ts.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 6 13 13 13 2 6 7 3 8 4 9 5 10 6 11 12 13 14 15 16 1.3831 1.4188 1.0839 1.3988 1.0841 1.3988 1.0832 1.3831 1.0841 1.4188 1.0839 1.0839 2.1623 1.0841 1.0841 1.0835 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 A25 A26 A27 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 12 6 6 6 14 14 15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 13 13 13 13 13 13 6 7 7 3 8 8 4 9 9 5 10 10 6 11 11 5 12 13 12 13 13 14 15 16 15 16 16 120.1631 120.2974 119.4385 120.4267 119.8149 119.7489 119.7028 120.1235 120.1235 120.4268 119.7488 119.8149 120.163 120.2974 119.4386 118.1217 118.8541 100.9222 118.854 100.9222 88.5502 102.3006 102.2999 99.2729 116.1479 116.3187 116.3187 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 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 D31 D32 D33 D34 D35 D36 D37 6 6 7 7 2 2 2 7 7 7 1 1 8 8 2 2 9 9 3 3 10 10 4 4 4 11 11 11 1 1 1 5 5 5 12 12 12 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 2 2 2 6 6 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 3 8 3 8 5 12 13 5 12 13 4 9 4 9 5 10 5 10 6 11 6 11 1 12 13 1 12 13 14 15 16 14 15 16 14 15 16 -4.3484 176.7731 179.3251 0.4467 11.0509 167.8605 -97.7289 -172.5911 -15.7815 78.629 -2.6033 179.9693 176.2759 -1.1515 2.6032 -176.2765 -179.9694 1.1508 4.3487 -179.3248 -176.7723 -0.4458 -11.051 -167.8606 97.7288 172.5909 15.7813 -78.6293 -179.4302 -58.8208 60.8744 58.825 179.4344 -60.8704 -60.3025 60.3068 -179.998 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|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. saddle point 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. -0.06337 0.00117 0.00870 0.01425 0.01709 0.01854 0.02107 0.02471 0.02509 0.02771 0.03000 0.03530 0.03677 0.04146 0.05341 0.05796 0.06611 0.06727 0.09305 0.10579 0.10681 0.11478 0.12156 0.12439 0.14060 0.18648 0.19095 0.27103 0.35414 0.36046 0.36071 0.36296 0.36327 0.36346 0.36394 0.36505 0.36574 0.37579 0.41282 0.43387 0.45054 0.51884 R13 D27 D9 A24 D6 1 0.92509 -0.11819 0.11819 -0.11054 0.10947 D24 R10 R2 A21 A23 Angle between quadratic step and forces= 118.55 degrees. 1 2 0.00016115 0.00000002 0.00000001 0.00000001 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 A27 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 D31 D32 D33 D34 D35 D36 D37 2.61371 2.68110 2.04829 2.64333 2.04865 2.64333 2.04698 2.61371 2.04865 2.68110 2.04829 2.04834 4.08609 2.04873 2.04873 2.04745 2.09724 2.09959 2.08460 2.10184 2.09117 2.09001 2.08921 2.09655 2.09655 2.10184 2.09001 2.09117 2.09724 2.09959 2.08460 2.06161 2.07439 1.76142 2.07439 1.76142 1.54549 1.78548 1.78547 1.73264 2.02716 2.03014 2.03014 -0.07589 3.08527 3.12981 0.00780 0.19287 2.92972 -1.70569 -3.01228 -0.27544 1.37234 -0.04544 3.14106 3.07659 -0.02010 0.04543 -3.07661 -3.14106 0.02009 0.07590 -3.12981 -3.08526 -0.00778 -0.19288 -2.92972 1.70569 3.01228 0.27544 -1.37234 -3.13165 -1.02662 1.06246 1.02669 3.13172 -1.06239 -1.05248 1.05255 -3.14156 -0.00001 0.00004 0.00000 0.00002 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00004 0.00000 0.00000 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 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 0.00000 -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 0.00001 0.00000 -0.00000 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 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 0.00002 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00090 -0.00003 -0.00003 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00005 0.00003 -0.00004 0.00003 -0.00004 -0.00018 -0.00011 -0.00011 -0.00022 0.00008 0.00010 0.00010 0.00011 0.00009 0.00003 0.00001 -0.00027 0.00000 -0.00023 -0.00019 0.00008 -0.00015 0.00006 0.00000 0.00009 0.00003 -0.00006 -0.00009 -0.00000 -0.00003 -0.00011 -0.00003 -0.00009 -0.00001 0.00027 -0.00000 0.00023 0.00019 -0.00008 0.00015 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00090 -0.00003 -0.00003 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00005 0.00003 -0.00004 0.00003 -0.00004 -0.00018 -0.00011 -0.00011 -0.00022 0.00008 0.00010 0.00010 0.00011 0.00009 0.00003 0.00001 -0.00027 0.00000 -0.00023 -0.00019 0.00008 -0.00015 0.00006 0.00000 0.00009 0.00003 -0.00006 -0.00009 -0.00000 -0.00003 -0.00011 -0.00003 -0.00009 -0.00001 0.00027 -0.00000 0.00023 0.00019 -0.00008 0.00015 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 2.61371 2.68109 2.04829 2.64335 2.04865 2.64335 2.04698 2.61371 2.04865 2.68109 2.04829 2.04834 4.08699 2.04871 2.04871 2.04742 2.09724 2.09959 2.08460 2.10184 2.09117 2.09001 2.08922 2.09655 2.09655 2.10184 2.09001 2.09117 2.09724 2.09959 2.08460 2.06166 2.07442 1.76139 2.07442 1.76139 1.54531 1.78538 1.78536 1.73241 2.02724 2.03025 2.03025 -0.07578 3.08536 3.12985 0.00780 0.19260 2.92972 -1.70592 -3.01248 -0.27536 1.37219 -0.04538 3.14106 3.07668 -0.02007 0.04538 -3.07669 -3.14106 0.02005 0.07579 -3.12984 -3.08535 -0.00779 -0.19260 -2.92972 1.70591 3.01247 0.27536 -1.37219 -3.13164 -1.02661 1.06247 1.02667 3.13170 -1.06241 -1.05248 1.05255 -3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000010 0.000585 0.000161 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 2.528649e-08 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 6 13 13 13 2 6 7 3 8 4 9 5 10 6 11 12 13 14 15 16 1.3831 1.4188 1.0839 1.3988 1.0841 1.3988 1.0832 1.3831 1.0841 1.4188 1.0839 1.0839 2.1623 1.0841 1.0841 1.0835 -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 = -0.0001|-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 A25 A26 A27 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 12 6 6 6 14 14 15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 13 13 13 13 13 13 6 7 7 3 8 8 4 9 9 5 10 10 6 11 11 5 12 13 12 13 13 14 15 16 15 16 16 120.1631 120.2974 119.4385 120.4267 119.8149 119.7489 119.7028 120.1235 120.1235 120.4268 119.7488 119.8149 120.163 120.2974 119.4386 118.1217 118.8541 100.9222 118.854 100.9222 88.5502 102.3006 102.2999 99.2729 116.1479 116.3187 116.3187 -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 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 D31 D32 D33 D34 D35 D36 6 6 7 7 2 2 2 7 7 7 1 1 8 8 2 2 9 9 3 3 10 10 4 4 4 11 11 11 1 1 1 5 5 5 12 12 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 2 2 2 2 6 6 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 13 13 13 13 13 13 13 13 3 8 3 8 5 12 13 5 12 13 4 9 4 9 5 10 5 10 6 11 6 11 1 12 13 1 12 13 14 15 16 14 15 16 14 15 -4.3484 176.7731 179.3251 0.4467 11.0509 167.8605 -97.7289 -172.5911 -15.7815 78.629 -2.6033 179.9693 176.2759 -1.1515 2.6032 -176.2765 -179.9694 1.1508 4.3487 -179.3248 -176.7723 -0.4458 -11.051 -167.8606 97.7288 172.5909 15.7813 -78.6293 -179.4302 -58.8208 60.8744 58.825 179.4344 -60.8704 -60.3025 60.3068 -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|-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 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 1.383115 0.000000 2.414378 1.398793 0.000000 2.792980 2.419143 1.398791 0.000000 2.433809 2.792981 2.414379 1.383116 0.000000 1.418777 2.428566 2.805991 2.428566 1.418777 0.000000 1.083910 2.144877 3.398364 3.876529 3.415415 2.167819 0.000000 2.139932 1.084097 2.153320 3.400065 3.876526 3.411261 2.468964 0.000000 3.394082 2.156575 1.083213 2.156573 3.394082 3.888762 4.291079 2.480424 0.000000 3.876524 3.400065 2.153318 1.084097 2.139932 3.411261 4.959747 4.292915 2.480421 0.000000 3.415415 3.876530 3.398364 2.144878 1.083910 2.167820 4.310197 4.959748 4.291078 2.468965 0.000000 2.161511 3.391754 3.871220 3.391753 2.161510 1.083936 2.488212 4.287872 4.954119 4.287873 2.488212 0.000000 2.801940 3.603916 3.934862 3.603915 2.801941 2.162268 3.191180 4.403192 4.869421 4.403185 3.191183 2.394101 0.000000 3.619438 4.447180 4.563812 3.914789 2.936242 2.617172 4.069226 5.340556 5.502079 4.541084 2.937140 2.599222 1.084142 0.000000 2.936198 3.914733 4.563764 4.447151 3.619431 2.617161 2.937092 4.541026 5.502026 5.340528 4.069242 2.599239 1.084142 1.840291 0.000000 2.902335 3.281719 3.438909 3.281689 2.902305 2.569882 3.446076 4.012888 4.227044 4.012839 3.446033 3.157278 1.083462 1.841420 1.841420 0.000000 4.0125565 2.5421324 1.9828920 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= 1.61D-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 -272.006407158734 -272.006407159 1 0.7792 2.708167697435e+02 -1.181127801702e+03 3.628800130898e+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. 0.7792 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= 1.71D+02 5.94D+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= 1.50D+01 5.48D-01. 48 vectors produced by pass 2 Test12= 1.91D-14 1.96D-09 XBig12= 3.20D-01 1.20D-01. 48 vectors produced by pass 3 Test12= 1.91D-14 1.96D-09 XBig12= 4.71D-03 1.29D-02. 48 vectors produced by pass 4 Test12= 1.91D-14 1.96D-09 XBig12= 4.09D-05 7.38D-04. 48 vectors produced by pass 5 Test12= 1.91D-14 1.96D-09 XBig12= 2.92D-07 5.78D-05. 47 vectors produced by pass 6 Test12= 1.91D-14 1.96D-09 XBig12= 2.01D-09 5.21D-06. 22 vectors produced by pass 7 Test12= 1.91D-14 1.96D-09 XBig12= 1.41D-11 4.38D-07. 3 vectors produced by pass 8 Test12= 1.91D-14 1.96D-09 XBig12= 7.88D-14 2.76D-08. 2 vectors produced by pass 9 Test12= 1.91D-14 1.96D-09 XBig12= 4.67D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 362 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.448 -0.010 104.261 -13.447 -0.012 84.592 134.795 -0.004 113.830 -4.975 -0.018 85.909 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 0.03396 -0.02085 0.02795 -0.02085 0.03396 -0.01319 -0.00329 0.00109 -0.00343 0.00109 -0.00329 0.01193 0.26078 -0.00985 -0.00985 -0.01103 38.17719 -23.44316 31.41715 -23.44346 38.17823 -14.82846 -14.69685 4.85746 -15.31469 4.85745 -14.69706 53.33659 293.16566 -44.00710 -44.00770 -49.30040 13.62257 -8.36510 11.21042 -8.36521 13.62294 -5.29116 -5.24420 1.73326 -5.46466 1.73326 -5.24428 19.03182 104.60880 -15.70283 -15.70304 -17.59161 12.73454 -7.81980 10.47963 -7.81990 12.73489 -4.94624 -4.90234 1.62027 -5.10843 1.62027 -4.90241 17.79117 97.78954 -14.67919 -14.67939 -16.44484 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.088227 0.038511 -0.083595 0.038511 -0.088227 0.043293 -0.008067 0.003962 0.017313 0.003962 -0.008069 -0.009902 -0.191780 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