Gaussian 16 GINC-NODE034 QSB14101 Anthracene 2-CH abs by methyl radical ES64L-G16RevC.01 8-Oct-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 28 28 (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=noramantemperature=403.15 180.16049999999996 0 2 AuxInfo=1/0/N:25,1,6,2,5,11,13,7,8,15,3,4,10,9,14,23/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:28nC3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHH2HCHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s10;s11;s11;s13;s9s14;s7;s1;s2;s5;s6;s8;s13;s14;s15;s23;s25;s25;s25;/rC:-2.6067,-4.1944,.0069;-1.2421,-4.1944,.0069;-.5092,-2.9632,.0069;-1.2332,-1.7315,.0014;-2.6654,-1.773,.0001;-3.3292,-2.9653,.0035;.8897,-2.9403,.0118;-.5328,-.5203,-.0003;.8661,-.4974,.0053;1.5901,-1.7291,.0128;3.0223,-1.6875,.0199;3.5681,-2.643,.0265;3.686,-.4951,.0209;2.9635,.734,.0127;1.5989,.7338,.0054;1.4474,-3.8896,.0162;-3.1726,-5.1377,.0094;-.6728,-5.1362,.0101;-3.2113,-.8174,-.0045;-4.4286,-3.0014,.0021;-1.091,.4287,-.0046;4.7854,-.4592,.0271;3.6793,1.9266,.0141;1.07,1.664,-.0004;4.3437,3.0336,.0154;4.4402,3.3905,1.0195;5.3161,2.8664,-.3987;3.8255,3.7613,-.5735; g16 Output=2-anth_Me-rad_g1ts.log nprocshared=20 mem=80GB chk=2-anth_Me-rad_g1ts #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 Anthracene 2-CH abs by methyl radical 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 12 12 12 12 12 12 12 12 12 12 12 1 12 12 12 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 -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 -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 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 23 25 25 25 2 6 17 3 18 4 7 5 8 6 19 20 10 16 9 21 10 15 11 12 13 14 22 15 23 24 25 26 27 28 1.3646 1.4258 1.1 1.4328 1.1005 1.4288 1.3991 1.4328 1.3991 1.3646 1.1005 1.1 1.3991 1.101 1.3991 1.101 1.4287 1.4328 1.4328 1.1005 1.3646 1.4258 1.1 1.3647 1.391 1.07 1.291 1.07 1.07 1.07 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 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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 10 4 4 9 8 8 10 7 7 9 10 10 12 11 11 14 13 13 15 9 9 14 23 23 23 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 25 25 25 25 25 25 6 17 17 3 18 18 4 7 7 5 8 8 6 19 19 5 20 20 10 16 16 9 21 21 10 15 15 9 11 11 12 13 13 14 22 22 15 23 23 14 24 24 26 27 28 27 28 28 120.4466 120.9594 118.5939 120.7635 121.155 118.0813 118.7901 121.7006 119.5092 118.7868 119.5145 121.6986 120.765 118.0759 121.1591 120.4476 118.5627 120.9896 120.9763 119.4985 119.5252 120.9759 119.499 119.5251 119.5096 121.6954 118.7949 119.5142 121.7035 118.7822 118.0746 120.7675 121.1578 120.4489 120.9732 118.5779 120.4423 118.5802 120.9774 120.7641 119.6179 119.6179 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 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|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 A49 A50 14 14 23 23 25 25 22 22 -1 -2 180.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 6 6 17 17 2 2 17 17 1 1 18 18 2 2 7 7 2 2 4 4 3 3 8 8 3 3 5 5 4 4 19 19 3 3 16 16 4 4 21 21 8 8 15 15 8 8 10 10 7 7 9 9 10 10 12 12 11 11 22 22 13 13 23 23 13 13 13 15 15 15 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 25 25 25 25 25 25 3 18 3 18 5 20 5 20 4 7 4 7 5 8 5 8 10 16 10 16 6 19 6 19 9 21 9 21 1 20 1 20 9 11 9 11 10 15 10 15 7 11 7 11 14 24 14 24 12 13 12 13 14 22 14 22 15 23 15 23 9 24 9 24 26 27 28 26 27 28 0.1607 179.9717 -179.854 -0.0429 0.0013 179.9091 -179.9844 -0.0766 -0.2525 179.7643 179.9308 -0.0524 0.1839 -179.9227 -179.8326 0.0609 -179.9531 -0.021 0.0639 179.996 -0.0283 -179.98 -179.9193 0.129 -0.0966 179.9991 179.7937 -0.1107 -0.0673 -179.9728 179.8829 -0.0226 -0.1515 179.9003 179.9164 -0.0317 0.0089 -179.9202 179.9133 -0.0159 0.115 -179.9353 -179.9538 -0.0041 179.9107 -0.0893 -0.0189 179.9811 -0.106 -179.9865 179.9455 0.065 -0.1018 179.9569 -179.9786 0.0801 0.078 179.9999 -179.9793 -0.0574 -0.0166 179.9834 -179.9366 0.0634 -95.3375 24.6625 144.6625 84.584 -155.416 -35.416 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|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 28 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= 421 RedAO= T EigKep= 1.06D-06 NBF= 421 NBsUse= 415 1.00D-06 EigRej= 5.01D-07 NBFU= 415 Berny optimization. saddle point Step number 13 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04661 0.00009 0.00490 0.01241 0.01336 0.01360 0.01478 0.01533 0.01584 0.01623 0.01808 0.01901 0.01983 0.02064 0.02095 0.02164 0.02180 0.02268 0.02312 0.02383 0.02443 0.02474 0.02708 0.02751 0.02864 0.04528 0.05017 0.05706 0.09028 0.09045 0.09499 0.10718 0.10936 0.11141 0.11221 0.11521 0.11634 0.12017 0.12053 0.12263 0.15426 0.16986 0.17133 0.17754 0.18212 0.18712 0.19463 0.19702 0.19985 0.20134 0.22518 0.27069 0.29872 0.32797 0.32884 0.32955 0.32969 0.33157 0.33163 0.33314 0.33607 0.35870 0.36219 0.36439 0.39035 0.39227 0.39273 0.39320 0.39531 0.40230 0.41838 0.42504 0.46373 0.49076 0.49896 0.51265 0.52103 0.52773 1.046836229e-13 0.00000000e+00 Linear search 1 2 0.00020363 0.00000007 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.57338 2.69867 2.04748 2.70458 2.04984 2.71080 2.63828 2.70452 2.63875 2.57354 2.04979 2.04755 2.63768 2.05190 2.63654 2.05177 2.71415 2.71465 2.70761 2.05080 2.57801 2.68125 2.04911 2.55590 2.61482 2.05254 2.43161 2.05438 2.05426 2.05489 2.10234 2.09806 2.08278 2.10849 2.10711 2.06759 2.07237 2.12910 2.08171 2.07147 2.08249 2.12922 2.10847 2.06771 2.10701 2.10322 2.08248 2.09749 2.12030 2.08130 2.08159 2.11852 2.08238 2.08229 2.08324 2.13082 2.06913 2.08011 2.12382 2.07926 2.06704 2.11058 2.10557 2.07395 2.10847 2.10077 2.15239 2.06974 2.06105 2.08107 2.07674 2.12537 1.84184 1.84337 1.83360 1.97797 1.97461 1.97539 3.16736 3.14734 0.00009 3.14143 -3.14144 -0.00010 -0.00021 3.14156 3.14133 -0.00009 0.00014 -3.14155 -3.14120 0.00029 -0.00026 3.14111 3.14143 -0.00039 -3.14113 -0.00001 0.00036 3.14149 0.00015 -3.14125 -3.14121 0.00057 0.00008 3.14154 3.14145 -0.00028 0.00008 3.14150 3.14147 -0.00029 -0.00004 3.14131 -3.14116 0.00018 0.00024 -3.14086 -3.14122 0.00086 -0.00027 3.14157 3.14086 -0.00049 3.14157 -0.00013 0.00046 -3.14124 0.00014 -3.14101 3.14149 0.00034 -0.00013 3.14150 -3.14127 0.00036 0.00009 3.13962 -3.14154 -0.00201 -0.00026 3.14144 -3.13980 0.00190 -0.94159 1.16459 -3.02893 2.19564 -1.98137 0.10829 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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2.05426 2.05489 2.10234 2.09806 2.08278 2.10849 2.10711 2.06759 2.07237 2.12910 2.08171 2.07147 2.08249 2.12922 2.10847 2.06771 2.10701 2.10322 2.08248 2.09749 2.12030 2.08130 2.08159 2.11852 2.08238 2.08229 2.08324 2.13081 2.06913 2.08011 2.12382 2.07926 2.06704 2.11058 2.10557 2.07395 2.10847 2.10077 2.15239 2.06974 2.06106 2.08107 2.07674 2.12537 1.84186 1.84337 1.83358 1.97798 1.97462 1.97537 3.16731 3.14728 0.00009 3.14143 -3.14144 -0.00010 -0.00021 3.14156 3.14133 -0.00009 0.00014 -3.14155 -3.14120 0.00029 -0.00026 3.14111 3.14143 -0.00039 -3.14113 -0.00001 0.00036 3.14149 0.00015 -3.14125 -3.14121 0.00057 0.00008 3.14154 3.14145 -0.00028 0.00008 3.14150 3.14147 -0.00029 -0.00004 3.14131 -3.14116 0.00018 0.00024 -3.14086 -3.14122 0.00086 -0.00027 3.14156 3.14086 -0.00049 3.14157 -0.00013 0.00046 -3.14124 0.00014 -3.14101 3.14149 0.00034 -0.00013 3.14150 -3.14127 0.00036 0.00009 3.13963 -3.14154 -0.00200 -0.00026 3.14144 -3.13981 0.00189 -0.94087 1.16531 -3.02825 2.19639 -1.98061 0.10901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.001250 0.000204 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.021847e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 23 25 25 25 2 6 17 3 18 4 7 5 8 6 19 20 10 16 9 21 10 15 11 12 13 14 22 15 23 24 25 26 27 28 1.3618 1.4281 1.0835 1.4312 1.0847 1.4345 1.3961 1.4312 1.3964 1.3619 1.0847 1.0835 1.3958 1.0858 1.3952 1.0858 1.4363 1.4365 1.4328 1.0852 1.3642 1.4189 1.0843 1.3525 1.3837 1.0862 1.2868 1.0871 1.0871 1.0874 -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 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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 10 4 4 9 8 8 10 7 7 9 10 10 12 11 11 14 13 13 15 9 9 14 23 23 23 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 25 25 25 25 25 25 6 17 17 3 18 18 4 7 7 5 8 8 6 19 19 5 20 20 10 16 16 9 21 21 10 15 15 9 11 11 12 13 13 14 22 22 15 23 23 14 24 24 26 27 28 27 28 28 120.4554 120.2099 119.3347 120.8076 120.7285 118.4639 118.7383 121.9884 119.2733 118.6868 119.3178 121.9954 120.8065 118.4708 120.7227 120.5055 119.3173 120.1771 121.4844 119.2496 119.266 121.3825 119.3113 119.3062 119.3607 122.0867 118.5526 119.1813 121.6861 119.1327 118.4326 120.9271 120.6403 118.8283 120.8065 120.3652 123.3228 118.5875 118.0896 119.2365 118.9887 121.7748 105.5294 105.6175 105.0575 113.3291 113.137 113.1812 -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|-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 A49 14 23 25 22 -1 181.4764 -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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 6 6 17 17 2 2 17 17 1 1 18 18 2 2 7 7 2 2 4 4 3 3 8 8 3 3 5 5 4 4 19 19 3 3 16 16 4 4 21 21 8 8 15 15 8 8 10 10 7 7 9 9 10 10 12 12 11 11 22 22 13 13 23 23 13 13 13 15 15 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 25 25 25 25 25 3 18 3 18 5 20 5 20 4 7 4 7 5 8 5 8 10 16 10 16 6 19 6 19 9 21 9 21 1 20 1 20 9 11 9 11 10 15 10 15 7 11 7 11 14 24 14 24 12 13 12 13 14 22 14 22 15 23 15 23 9 24 9 24 26 27 28 26 27 0.0053 179.9907 -179.9913 -0.0059 -0.0118 179.9981 179.9849 -0.0052 0.008 -179.9976 -179.9778 0.0167 -0.0149 179.9725 179.9906 -0.0221 -179.9735 -0.0003 0.0209 179.994 0.0088 -179.9802 -179.9782 0.0328 0.0047 179.9971 179.9916 -0.016 0.0045 179.9945 179.9932 -0.0168 -0.0022 179.9836 -179.9754 0.0104 0.014 -179.9582 -179.9784 0.0493 -0.0154 179.9984 179.9578 -0.0283 179.9988 -0.0073 0.0263 -179.9798 0.0082 -179.9665 179.994 0.0193 -0.0074 179.9947 -179.9815 0.0206 0.0054 179.8869 -179.9967 -0.1152 -0.0151 179.9912 -179.8972 0.1091 -53.9489 66.7261 -173.545 125.8007 -113.5243 -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|-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 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4.600367 5.313492 3.918464 3.423671 2.133568 2.472648 1.084344 2.178173 3.407568 4.759010 9.189458 7.171924 8.000740 9.524846 5.932427 0.000000 8.724109 7.807725 6.393093 6.077151 7.297209 8.496183 5.564141 4.824205 3.666407 4.168459 3.648252 4.538097 2.409697 1.383701 2.346559 6.177811 9.772536 8.251635 7.377897 9.416129 4.951079 2.643912 0.000000 6.919525 6.306113 4.899904 4.105936 5.075913 6.384248 4.617626 2.713987 2.180759 3.451204 3.906583 4.991793 3.429126 2.134528 1.086156 5.563827 8.002581 7.024807 4.953840 7.185381 2.485038 4.307539 2.593098 0.000000 9.959473 9.076327 7.655793 7.263394 8.421409 9.662318 6.850589 5.958744 4.889805 5.455008 4.885123 5.711729 3.584880 2.670228 3.504428 7.455623 11.016815 9.536498 8.405217 10.545594 5.941224 3.557794 1.286755 3.468960 0.000000 10.444929 9.509811 8.110250 7.811050 9.006345 10.215287 7.225177 6.550441 5.424022 5.845847 5.132165 5.855555 3.809263 3.146331 4.109673 7.748145 11.486376 9.908098 9.036726 11.120707 6.597385 3.584246 1.893842 4.178363 1.087131 0.000000 10.406068 9.491240 8.087397 7.754589 8.931057 10.150583 7.231565 6.481438 5.383723 5.852051 5.185222 5.934373 3.877350 3.149093 4.055014 7.778908 11.451840 9.909816 8.940182 11.045044 6.499311 3.705446 1.894890 4.078104 1.087070 1.816474 0.000000 10.017487 9.256214 7.825201 7.238797 8.269359 9.568354 7.190462 5.870373 5.001389 5.817629 5.490940 6.415327 4.293043 3.121722 3.565568 7.912860 11.093425 9.823363 8.115391 10.379456 5.656654 4.461376 1.888170 3.195976 1.087403 1.814746 1.815157 0.000000 1.8291214 0.3097651 0.2653661 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= 434 434 434 434 434 MxSgAt= 28 MxSgA2= 28. 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= 421 RedAO= T EigKep= 1.08D-06 NBF= 421 NBsUse= 415 1.00D-06 EigRej= 4.48D-07 NBFU= 415 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= 435 435 435 435 435 MxSgAt= 28 MxSgA2= 28. 1 0.7636 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8681 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=7932776821. 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= 88831 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 10737418240 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 4.30D-14 1.15D-09 XBig12= 4.32D-01 1.32D-01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 4.30D-14 1.15D-09 XBig12= 3.47D-02 3.47D-02. 81 vectors produced by pass 2 Test12= 4.30D-14 1.15D-09 XBig12= 8.55D-04 4.88D-03. 81 vectors produced by pass 3 Test12= 4.30D-14 1.15D-09 XBig12= 8.59D-06 6.69D-04. 81 vectors produced by pass 4 Test12= 4.30D-14 1.15D-09 XBig12= 1.68D-07 9.28D-05. 81 vectors produced by pass 5 Test12= 4.30D-14 1.15D-09 XBig12= 2.23D-09 7.58D-06. 81 vectors produced by pass 6 Test12= 4.30D-14 1.15D-09 XBig12= 1.47D-11 3.33D-07. 49 vectors produced by pass 7 Test12= 4.30D-14 1.15D-09 XBig12= 1.09D-13 2.06D-08. 5 vectors produced by pass 8 Test12= 4.30D-14 1.15D-09 XBig12= 1.13D-15 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 621 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 334.558 55.217 289.771 0.662 -0.056 126.724 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C C C C C C C C H C C C H H H H H H H H H C H H H 13 13 13 13 13 13 13 13 13 13 13 1 13 13 13 1 1 1 1 1 1 1 1 1 13 1 1 1 -0.00123 0.00123 -0.00205 0.00332 -0.00061 0.00109 0.00294 -0.00069 0.02957 -0.00417 0.02415 0.00154 0.00564 0.40430 0.00281 -0.00022 0.00013 -0.00009 0.00010 -0.00006 0.00037 0.00464 -0.03472 0.00686 0.25539 -0.00429 -0.00426 -0.00436 -1.38402 1.37805 -2.30229 3.73251 -0.68797 1.22142 3.30490 -0.78131 33.24283 -4.69091 27.15440 6.90307 6.34182 454.50574 3.15602 -0.98775 0.58447 -0.38036 0.42852 -0.25116 1.65431 20.74815 -155.21607 30.67143 287.10911 -19.18655 -19.04394 -19.47562 -0.49385 0.49172 -0.82151 1.33185 -0.24548 0.43583 1.17927 -0.27879 11.86187 -1.67383 9.68937 2.46319 2.26292 162.17895 1.12615 -0.35245 0.20856 -0.13572 0.15291 -0.08962 0.59030 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0.008521132 -0.000057360 -0.006002301 0.008477497 -0.000051950 0.004483351 -0.009375801 0.000086993 0.010808631 0.002005146 0.000057629 0.005165504 -0.008741907 0.000021266 -0.009545893 -0.002501887 -0.000040979 0.001837889 0.004644804 -0.000022454 -0.008460910 0.008759785 -0.000078635 0.000277586 0.000642106 0.000367336 -0.002412235 -0.001110160 0.015378714 0.011010004 -0.009185407 -0.006504061 -0.011888914 0.004518012 -0.009169046 0.017002504 0.006435460 (Enter /opt/software/gaussian/g16/l716.exe) 0.7630 0.7630 0.7630 0.7630 0.7631 0.7630 0.7630 0.7630 0.7630 0.7630 0.7630 open 1 1 1 -579.221823266141 -579.221846337958 -0.000023071818 -579.221847373187 -0.000001035228 -579.221847383380 -0.000000010193 -579.221847385278 -0.000000001898 -579.221847385361 -0.000000000083 -579.221847385355 0.000000000006 -579.221847385357 -0.000000000002 -579.221847385 8 0.7630 5.767813905717e+02 -3.057097470016e+03 1.044012291414e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 10737418240 LenX= 10737025470 LenY= 10736834933 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. 0.7630 (Enter /opt/software/gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C C C C C C C C H C C C H H H H H H H H H C H H H 13 13 13 13 13 13 13 13 13 13 13 1 13 13 13 1 1 1 1 1 1 1 1 1 13 1 1 1 -0.00113 0.00112 -0.00191 0.00324 -0.00050 0.00101 0.00262 -0.00021 0.03054 -0.00375 0.02506 0.00161 0.00410 0.37047 -0.00167 -0.00020 0.00012 -0.00008 0.00009 -0.00005 0.00034 0.00479 -0.03470 0.00723 0.22112 -0.00588 -0.00583 -0.00601 -1.27592 1.26238 -2.14536 3.63739 -0.56703 1.13033 2.94658 -0.23390 34.33437 -4.21361 28.17602 7.20497 4.60533 416.48160 -1.87516 -0.89468 0.53977 -0.34407 0.38720 -0.22461 1.51229 21.42515 -155.11165 32.29812 248.58437 -26.29047 -26.06931 -26.87793 -0.45528 0.45045 -0.76552 1.29791 -0.20233 0.40333 1.05141 -0.08346 12.25136 -1.50352 10.05390 2.57091 1.64329 148.61099 -0.66910 -0.31925 0.19260 -0.12277 0.13816 -0.08015 0.53962 7.64503 -55.34769 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24.28449 24.28644 -7.59742678e-03 -6.05804860e-02 3.28460063e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0193 -0.1540 0.0083 0.1554 -76.6473 -77.2765 -97.2339 -0.3642 0.5635 -0.5307 7.0719 6.4428 -13.5147 -0.3642 0.5635 -0.5307 -138.9598 284.8920 -3.1006 -50.9056 91.8743 -0.3037 -48.9611 131.3201 1.1506 -1.0738 -3134.3658 -2930.9339 -123.7130 -694.1311 -6.4440 -721.3126 -2.9987 -23.0454 7.5606 -1019.8218 -643.7413 -622.1875 1.0822 -4.5310 -264.7812 0 -579.2218474 0.763027 0. 0.750121 8.298E-9 2.53E-6 5.2577992,4.7900348,-10.0478339,-0.2707801,0.4189723,-0.3945753 C01 [X(C15H13)] -0.0075974 -0.0605805 0.0032846 -0.000001908 0.000002145 0.000000847 -0.000002030 0.000001323 0.000002823 -0.000001199 0.000000808 0.000001629 -0.000000385 0.000001174 -0.000001628 -0.000000323 0.000001920 -0.000003588 -0.000001026 0.000002420 -0.000002387 -0.000001273 0.000000053 0.000003622 0.000000394 0.000000672 -0.000002771 0.000000375 -0.000000043 -0.000000822 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AuxInfo=1/0/N:25,1,6,2,5,11,13,7,8,15,3,4,10,9,14,23/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:28nC3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHH2HCHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s10;s11;s11;s13;s9s14;s7;s1;s2;s5;s6;s8;s13;s14;s15;s23;s25;s25;s25;/rC:-2.5961,-4.1729,.0024;-1.2348,-4.1779,.0381;-.4967,-2.9518,.0245;-1.2181,-1.713,-.0273;-2.6483,-1.7518,-.0638;-3.3143,-2.9396,-.0495;.8988,-2.9281,.0603;-.5101,-.5095,-.0405;.8844,-.4865,-.0044;1.6081,-1.7261,.0471;3.0401,-1.6967,.084;3.5754,-2.64,.1229;3.7177,-.5128,.0713;2.9792,.6977,.0204;1.6279,.7426,-.0164;1.4445,-3.866,.0996;-3.1451,-5.1069,.0132;-.6848,-5.112,.0777;-3.1902,-.8131,-.1033;-4.3973,-2.9572,-.0773;-1.0562,.4281,-.0798;4.8015,-.4929,.0993;3.6715,1.8957,.01;1.0878,1.6842,-.0549;4.2862,3.0261,.0051;4.9424,3.0043,.8716;4.8221,3.0638,-.9399;3.5013,3.7748,.0823; Gaussian 16 GINC-NODE034 QSB14101 Anthracene 2-CH abs by methyl radical 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 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:25,1,6,2,5,11,13,7,8,15,3,4,10,9,14,23/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:28nC3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHH2HCHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s10;s11;s11;s13;s9s14;s7;s1;s2;s5;s6;s8;s13;s14;s15;s23;s25;s25;s25;/rC:-2.5961,-4.1729,.0024;-1.2348,-4.1779,.0381;-.4967,-2.9518,.0245;-1.2181,-1.713,-.0273;-2.6483,-1.7518,-.0638;-3.3143,-2.9396,-.0495;.8988,-2.9281,.0603;-.5101,-.5095,-.0405;.8844,-.4865,-.0044;1.6081,-1.7261,.0471;3.0401,-1.6967,.084;3.5754,-2.64,.1229;3.7177,-.5128,.0713;2.9792,.6977,.0204;1.6279,.7426,-.0164;1.4445,-3.866,.0996;-3.1451,-5.1069,.0132;-.6848,-5.112,.0777;-3.1902,-.8131,-.1033;-4.3973,-2.9572,-.0773;-1.0562,.4281,-.0798;4.8015,-.4929,.0993;3.6715,1.8957,.01;1.0878,1.6842,-.0549;4.2862,3.0261,.0051;4.9424,3.0043,.8716;4.8221,3.0638,-.9399;3.5013,3.7748,.0823; Anthracene 2-CH abs by methyl radical Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 12 12 12 12 12 12 12 12 12 12 12 1 12 12 12 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16/l101.exe) Structure from the checkpoint file: "2-anth_Me-rad_g1ts.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 23 25 25 25 2 6 17 3 18 4 7 5 8 6 19 20 10 16 9 21 10 15 11 12 13 14 22 15 23 24 25 26 27 28 1.3618 1.4281 1.0835 1.4312 1.0847 1.4345 1.3961 1.4312 1.3964 1.3619 1.0847 1.0835 1.3958 1.0858 1.3952 1.0858 1.4363 1.4365 1.4328 1.0852 1.3642 1.4189 1.0843 1.3525 1.3837 1.0862 1.2868 1.0871 1.0871 1.0874 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 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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 10 4 4 9 8 8 10 7 7 9 10 10 12 11 11 14 13 13 15 9 9 14 23 23 23 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 25 25 25 25 25 25 6 17 17 3 18 18 4 7 7 5 8 8 6 19 19 5 20 20 10 16 16 9 21 21 10 15 15 9 11 11 12 13 13 14 22 22 15 23 23 14 24 24 26 27 28 27 28 28 120.4554 120.2099 119.3347 120.8076 120.7285 118.4639 118.7383 121.9884 119.2733 118.6868 119.3178 121.9954 120.8065 118.4708 120.7227 120.5055 119.3173 120.1771 121.4844 119.2496 119.266 121.3825 119.3113 119.3062 119.3607 122.0867 118.5526 119.1813 121.6861 119.1327 118.4326 120.9271 120.6403 118.8283 120.8065 120.3652 123.3228 118.5875 118.0896 119.2365 118.9887 121.7748 105.5294 105.6175 105.0575 113.3291 113.137 113.1812 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|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 A49 A50 14 14 23 23 25 25 22 22 -1 -2 181.4764 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.3292 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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 6 6 17 17 2 2 17 17 1 1 18 18 2 2 7 7 2 2 4 4 3 3 8 8 3 3 5 5 4 4 19 19 3 3 16 16 4 4 21 21 8 8 15 15 8 8 10 10 7 7 9 9 10 10 12 12 11 11 22 22 13 13 23 23 13 13 13 15 15 15 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 25 25 25 25 25 25 3 18 3 18 5 20 5 20 4 7 4 7 5 8 5 8 10 16 10 16 6 19 6 19 9 21 9 21 1 20 1 20 9 11 9 11 10 15 10 15 7 11 7 11 14 24 14 24 12 13 12 13 14 22 14 22 15 23 15 23 9 24 9 24 26 27 28 26 27 28 0.0053 179.9907 -179.9913 -0.0059 -0.0118 179.9981 179.9849 -0.0052 0.008 -179.9976 -179.9778 0.0167 -0.0149 179.9725 179.9906 -0.0221 -179.9735 -0.0003 0.0209 179.994 0.0088 -179.9802 -179.9782 0.0328 0.0047 179.9971 179.9916 -0.016 0.0045 179.9945 179.9932 -0.0168 -0.0022 179.9836 -179.9754 0.0104 0.014 -179.9582 -179.9784 0.0493 -0.0154 179.9984 179.9578 -0.0283 179.9988 -0.0073 0.0263 -179.9798 0.0082 -179.9665 179.994 0.0193 -0.0074 179.9947 -179.9815 0.0206 0.0054 179.8869 -179.9967 -0.1152 -0.0151 179.9912 -179.8972 0.1091 -53.9489 66.7261 -173.545 125.8007 -113.5243 6.2046 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|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. -0.04307 0.00006 0.00485 0.01272 0.01353 0.01377 0.01477 0.01587 0.01651 0.01655 0.01825 0.01930 0.02003 0.02085 0.02136 0.02197 0.02210 0.02290 0.02332 0.02403 0.02463 0.02518 0.02745 0.02771 0.02881 0.04704 0.05065 0.05523 0.08855 0.08913 0.10175 0.10773 0.10972 0.11073 0.11258 0.11650 0.11716 0.12054 0.12176 0.12362 0.15676 0.17090 0.17334 0.17767 0.18347 0.18845 0.19568 0.19766 0.20116 0.20162 0.22860 0.26527 0.30054 0.35085 0.35477 0.35573 0.35597 0.35659 0.35886 0.35909 0.35995 0.36114 0.36268 0.36308 0.36556 0.36633 0.36794 0.37177 0.39361 0.40705 0.42081 0.42438 0.47140 0.49955 0.51825 0.52190 0.53130 0.53576 R25 R27 A45 A43 A44 1 -0.75847 0.61366 -0.09203 -0.08710 -0.08505 A46 A48 A47 A37 A39 Angle between quadratic step and forces= 84.82 degrees. 1 2 0.00039592 0.00000027 0.00000026 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.57338 2.69867 2.04748 2.70458 2.04984 2.71080 2.63828 2.70452 2.63875 2.57354 2.04979 2.04755 2.63768 2.05190 2.63654 2.05177 2.71415 2.71465 2.70761 2.05080 2.57801 2.68125 2.04911 2.55590 2.61482 2.05254 2.43161 2.05438 2.05426 2.05489 2.10234 2.09806 2.08278 2.10849 2.10711 2.06759 2.07237 2.12910 2.08171 2.07147 2.08249 2.12922 2.10847 2.06771 2.10701 2.10322 2.08248 2.09749 2.12030 2.08130 2.08159 2.11852 2.08238 2.08229 2.08324 2.13082 2.06913 2.08011 2.12382 2.07926 2.06704 2.11058 2.10557 2.07395 2.10847 2.10077 2.15239 2.06974 2.06105 2.08107 2.07674 2.12537 1.84184 1.84337 1.83360 1.97797 1.97461 1.97539 3.16736 3.14734 0.00009 3.14143 -3.14144 -0.00010 -0.00021 3.14156 3.14133 -0.00009 0.00014 -3.14155 -3.14120 0.00029 -0.00026 3.14111 3.14143 -0.00039 -3.14113 -0.00001 0.00036 3.14149 0.00015 -3.14125 -3.14121 0.00057 0.00008 3.14154 3.14145 -0.00028 0.00008 3.14150 3.14147 -0.00029 -0.00004 3.14131 -3.14116 0.00018 0.00024 -3.14086 -3.14122 0.00086 -0.00027 3.14157 3.14086 -0.00049 3.14157 -0.00013 0.00046 -3.14124 0.00014 -3.14101 3.14149 0.00034 -0.00013 3.14150 -3.14127 0.00036 0.00009 3.13962 -3.14154 -0.00201 -0.00026 3.14144 -3.13980 0.00190 -0.94159 1.16459 -3.02893 2.19564 -1.98137 0.10829 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00004 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00000 0.00000 -0.00003 -0.00002 0.00141 0.00142 0.00138 0.00146 0.00147 0.00143 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00004 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00000 0.00000 -0.00003 -0.00002 0.00141 0.00142 0.00138 0.00146 0.00147 0.00143 2.57338 2.69867 2.04748 2.70458 2.04984 2.71080 2.63828 2.70452 2.63875 2.57354 2.04979 2.04755 2.63769 2.05190 2.63654 2.05177 2.71415 2.71465 2.70761 2.05080 2.57801 2.68125 2.04911 2.55590 2.61482 2.05254 2.43162 2.05438 2.05426 2.05489 2.10234 2.09806 2.08278 2.10849 2.10711 2.06759 2.07237 2.12910 2.08171 2.07148 2.08249 2.12922 2.10847 2.06771 2.10701 2.10322 2.08248 2.09749 2.12030 2.08130 2.08159 2.11852 2.08238 2.08229 2.08324 2.13081 2.06913 2.08011 2.12382 2.07926 2.06704 2.11058 2.10557 2.07395 2.10847 2.10077 2.15239 2.06974 2.06106 2.08107 2.07674 2.12537 1.84185 1.84337 1.83358 1.97798 1.97462 1.97537 3.16732 3.14728 0.00009 3.14143 -3.14144 -0.00010 -0.00021 3.14156 3.14133 -0.00009 0.00014 -3.14155 -3.14120 0.00029 -0.00026 3.14111 3.14143 -0.00039 -3.14113 -0.00001 0.00036 3.14149 0.00015 -3.14125 -3.14121 0.00057 0.00008 3.14154 3.14145 -0.00028 0.00008 3.14150 3.14147 -0.00029 -0.00004 3.14131 -3.14116 0.00018 0.00024 -3.14087 -3.14122 0.00086 -0.00027 3.14156 3.14086 -0.00049 3.14158 -0.00013 0.00046 -3.14124 0.00014 -3.14101 3.14149 0.00033 -0.00013 3.14150 -3.14127 0.00036 0.00009 3.13964 -3.14153 -0.00199 -0.00027 3.14144 -3.13982 0.00188 -0.94017 1.16601 -3.02755 2.19710 -1.97990 0.10972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.002538 0.000396 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.713767e-10 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 23 25 25 25 2 6 17 3 18 4 7 5 8 6 19 20 10 16 9 21 10 15 11 12 13 14 22 15 23 24 25 26 27 28 1.3618 1.4281 1.0835 1.4312 1.0847 1.4345 1.3961 1.4312 1.3964 1.3619 1.0847 1.0835 1.3958 1.0858 1.3952 1.0858 1.4363 1.4365 1.4328 1.0852 1.3642 1.4189 1.0843 1.3525 1.3837 1.0862 1.2868 1.0871 1.0871 1.0874 -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 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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 10 4 4 9 8 8 10 7 7 9 10 10 12 11 11 14 13 13 15 9 9 14 23 23 23 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 25 25 25 25 25 25 6 17 17 3 18 18 4 7 7 5 8 8 6 19 19 5 20 20 10 16 16 9 21 21 10 15 15 9 11 11 12 13 13 14 22 22 15 23 23 14 24 24 26 27 28 27 28 28 120.4554 120.2099 119.3347 120.8076 120.7285 118.4639 118.7383 121.9884 119.2733 118.6868 119.3178 121.9954 120.8065 118.4708 120.7227 120.5055 119.3173 120.1771 121.4844 119.2496 119.266 121.3825 119.3113 119.3062 119.3607 122.0867 118.5526 119.1813 121.6861 119.1327 118.4326 120.9271 120.6403 118.8283 120.8065 120.3652 123.3228 118.5875 118.0896 119.2365 118.9887 121.7748 105.5294 105.6175 105.0575 113.3291 113.137 113.1812 -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|-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 A49 14 23 25 22 -1 181.4764 -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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 6 6 17 17 2 2 17 17 1 1 18 18 2 2 7 7 2 2 4 4 3 3 8 8 3 3 5 5 4 4 19 19 3 3 16 16 4 4 21 21 8 8 15 15 8 8 10 10 7 7 9 9 10 10 12 12 11 11 22 22 13 13 23 23 13 13 13 15 15 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 25 25 25 25 25 3 18 3 18 5 20 5 20 4 7 4 7 5 8 5 8 10 16 10 16 6 19 6 19 9 21 9 21 1 20 1 20 9 11 9 11 10 15 10 15 7 11 7 11 14 24 14 24 12 13 12 13 14 22 14 22 15 23 15 23 9 24 9 24 26 27 28 26 27 0.0053 179.9907 -179.9913 -0.0059 -0.0118 179.9981 179.9849 -0.0052 0.008 -179.9976 -179.9778 0.0167 -0.0149 179.9725 179.9906 -0.0221 -179.9735 -0.0003 0.0209 179.994 0.0088 -179.9802 -179.9782 0.0328 0.0047 179.9971 179.9916 -0.016 0.0045 179.9945 179.9932 -0.0168 -0.0022 179.9836 -179.9754 0.0104 0.014 -179.9582 -179.9784 0.0493 -0.0154 179.9984 179.9578 -0.0283 179.9988 -0.0073 0.0263 -179.9798 0.0082 -179.9665 179.994 0.0193 -0.0074 179.9947 -179.9815 0.0206 0.0054 179.8869 -179.9967 -0.1152 -0.0151 179.9912 -179.8972 0.1091 -53.9489 66.7261 -173.545 125.8007 -113.5243 -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|-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 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 1.361772 0.000000 2.428812 1.431204 0.000000 2.819742 2.465841 1.434494 0.000000 2.422509 2.809622 2.465155 1.431170 0.000000 1.428075 2.421827 2.818617 2.428846 1.361861 0.000000 3.710374 2.472752 1.396120 2.442436 3.739074 4.214526 0.000000 4.215898 3.740133 2.443202 1.396365 2.473021 3.710710 2.800899 0.000000 5.069881 4.256687 2.825946 2.434226 3.752966 4.863071 2.442550 1.395197 0.000000 4.864567 3.754126 2.435756 2.827192 4.257882 5.070697 1.395803 2.444271 1.436266 0.000000 6.156674 4.942967 3.753332 4.259696 5.690574 6.476198 2.470254 3.745549 2.473759 1.432803 0.000000 6.360154 5.050769 4.085182 4.884625 6.289498 6.898366 2.692811 4.610541 3.448918 2.170562 1.085235 0.000000 7.298312 6.161291 4.869504 5.080605 6.486872 7.440003 3.712208 4.229306 2.834420 2.433767 1.364224 2.132583 0.000000 7.403139 6.444301 5.039857 4.840537 6.138059 7.269328 4.180446 3.692718 2.406423 2.784798 2.396026 3.392018 1.418857 0.000000 6.481120 5.692935 4.261945 3.758980 4.950817 6.163267 3.743256 2.477803 1.436531 2.469573 2.820433 3.905639 2.439455 1.352524 0.000000 4.053346 2.698038 2.146991 3.426531 4.609453 4.850385 1.085819 3.886718 3.427235 2.146883 2.692995 2.458596 4.051293 4.815515 4.613781 0.000000 1.083478 2.124418 3.414533 3.903050 3.392494 2.174716 4.593756 5.299293 6.130740 5.833041 7.063394 7.159854 8.258829 8.438040 7.549825 4.755178 0.000000 2.130873 1.084727 2.169056 3.442218 3.894341 3.413143 2.697649 4.607359 4.885147 4.089358 5.053606 4.925669 6.366717 6.868797 6.295566 2.467106 2.461212 0.000000 3.413582 3.894317 3.441747 2.169080 1.084701 2.130871 4.606552 2.698008 4.088940 4.886721 6.295491 7.011605 6.916691 6.352928 5.063844 5.553582 4.295614 4.979031 0.000000 2.174561 3.391900 3.901971 3.414383 2.124188 1.083518 5.297966 4.593813 5.831522 6.131556 7.545201 7.981536 8.476504 8.232897 7.070781 5.914702 2.489423 4.295350 2.460679 0.000000 4.852524 4.610951 3.427467 2.147818 2.699446 4.054811 3.886650 1.085751 2.146714 3.428574 4.617566 5.559344 4.868145 4.045684 2.703282 4.972469 5.916769 5.554772 2.468808 4.756362 0.000000 8.262959 7.072489 5.841464 6.143332 7.557191 8.477936 4.600367 5.313492 3.918464 3.423671 2.133568 2.472648 1.084344 2.178173 3.407568 4.759010 9.189458 7.171924 8.000740 9.524846 5.932427 0.000000 8.724109 7.807725 6.393093 6.077151 7.297209 8.496183 5.564141 4.824205 3.666407 4.168459 3.648252 4.538097 2.409697 1.383701 2.346559 6.177811 9.772536 8.251635 7.377897 9.416129 4.951079 2.643912 0.000000 6.919525 6.306113 4.899904 4.105936 5.075913 6.384248 4.617626 2.713987 2.180759 3.451204 3.906583 4.991793 3.429126 2.134528 1.086156 5.563827 8.002581 7.024807 4.953840 7.185381 2.485038 4.307539 2.593098 0.000000 9.959473 9.076327 7.655793 7.263394 8.421409 9.662318 6.850589 5.958744 4.889805 5.455008 4.885123 5.711729 3.584880 2.670228 3.504428 7.455623 11.016815 9.536498 8.405217 10.545594 5.941224 3.557794 1.286755 3.468960 0.000000 10.444929 9.509811 8.110250 7.811050 9.006345 10.215287 7.225177 6.550441 5.424022 5.845847 5.132165 5.855555 3.809263 3.146331 4.109673 7.748145 11.486376 9.908098 9.036726 11.120707 6.597385 3.584246 1.893842 4.178363 1.087131 0.000000 10.406068 9.491240 8.087397 7.754589 8.931057 10.150583 7.231565 6.481438 5.383723 5.852051 5.185222 5.934373 3.877350 3.149093 4.055014 7.778908 11.451840 9.909816 8.940182 11.045044 6.499311 3.705446 1.894890 4.078104 1.087070 1.816474 0.000000 10.017487 9.256214 7.825201 7.238797 8.269359 9.568354 7.190462 5.870373 5.001389 5.817629 5.490940 6.415327 4.293043 3.121722 3.565568 7.912860 11.093425 9.823363 8.115391 10.379456 5.656654 4.461376 1.888170 3.195976 1.087403 1.814746 1.815157 0.000000 1.8291214 0.3097651 0.2653661 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= 421 RedAO= T EigKep= 1.08D-06 NBF= 421 NBsUse= 415 1.00D-06 EigRej= 4.48D-07 NBFU= 415 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= 435 435 435 435 435 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -579.221847385355 -579.221847385 1 0.7630 5.767813907071e+02 -3.057097470794e+03 1.044012292057e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 10737418240 LenX= 10737025470 LenY= 10736834933 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. 0.7630 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8681 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=7932776821. 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= 88831 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 10737418240 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.30D-14 1.15D-09 XBig12= 4.99D+02 9.41D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.30D-14 1.15D-09 XBig12= 5.12D+01 1.05D+00. 84 vectors produced by pass 2 Test12= 4.30D-14 1.15D-09 XBig12= 1.38D+00 1.96D-01. 84 vectors produced by pass 3 Test12= 4.30D-14 1.15D-09 XBig12= 1.39D-02 1.71D-02. 84 vectors produced by pass 4 Test12= 4.30D-14 1.15D-09 XBig12= 1.06D-04 1.59D-03. 84 vectors produced by pass 5 Test12= 4.30D-14 1.15D-09 XBig12= 1.09D-06 1.74D-04. 84 vectors produced by pass 6 Test12= 4.30D-14 1.15D-09 XBig12= 9.31D-09 1.21D-05. 50 vectors produced by pass 7 Test12= 4.30D-14 1.15D-09 XBig12= 5.32D-11 4.79D-07. 8 vectors produced by pass 8 Test12= 4.30D-14 1.15D-09 XBig12= 3.64D-13 5.65D-08. 2 vectors produced by pass 9 Test12= 4.30D-14 1.15D-09 XBig12= 2.55D-15 4.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 648 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.438 85.341 278.407 3.569 -2.103 110.003 334.237 54.878 287.686 4.002 -2.778 127.049 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C C C C C C C C H C C C H H H H H H H H H C H H H 13 13 13 13 13 13 13 13 13 13 13 1 13 13 13 1 1 1 1 1 1 1 1 1 13 1 1 1 -0.00113 0.00112 -0.00191 0.00324 -0.00050 0.00101 0.00262 -0.00021 0.03054 -0.00375 0.02506 0.00161 0.00410 0.37047 -0.00167 -0.00020 0.00012 -0.00008 0.00009 -0.00005 0.00034 0.00479 -0.03470 0.00723 0.22112 -0.00588 -0.00583 -0.00601 -1.27592 1.26238 -2.14536 3.63739 -0.56703 1.13033 2.94658 -0.23390 34.33437 -4.21361 28.17602 7.20497 4.60532 416.48162 -1.87518 -0.89468 0.53977 -0.34407 0.38720 -0.22461 1.51229 21.42515 -155.11165 32.29813 248.58434 -26.29047 -26.06934 -26.87788 -0.45528 0.45045 -0.76552 1.29791 -0.20233 0.40333 1.05141 -0.08346 12.25136 -1.50352 10.05391 2.57091 1.64329 148.61100 -0.66911 -0.31924 0.19260 -0.12277 0.13816 -0.08015 0.53962 7.64503 -55.34769 11.52478 88.70107 -9.38109 -9.30219 -9.59070 -0.42560 0.42109 -0.71562 1.21330 -0.18914 0.37704 0.98287 -0.07802 11.45271 -1.40551 9.39851 2.40332 1.53617 138.92331 -0.62549 -0.29843 0.18005 -0.11477 0.12916 -0.07492 0.50444 7.14666 -51.73968 10.77350 82.91881 -8.76956 -8.69580 -8.96550 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 0.004310 -0.002695 0.005978 -0.001548 0.004321 -0.001853 -0.006223 0.019487 -0.003749 0.006379 -0.015750 -0.002343 -0.007517 -0.109238 0.085112 -0.000816 0.000396 -0.000181 0.000846 0.000535 0.003517 0.004501 -0.035239 0.014998 -0.099805 -0.002038 -0.011923 0.012656 0.003917 -0.002426 0.005755 -0.002540 0.002410 -0.002509 -0.005058 0.005988 0.014738 0.011364 0.016456 0.005936 0.057930 0.376753 0.003064 0.001860 -0.000209 0.000489 -0.000444 -0.000389 -0.001822 0.004312 0.151722 -0.006535 0.397982 -0.010998 -0.011085 0.026379 -0.008227 0.005121 -0.011733 0.004087 -0.006732 0.004362 0.011281 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