Gaussian 09 GINC-KIMIK2069 CBGUSER 000271976 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 204.13729999999993 0 1 AuxInfo=1/0/N:15,16,13,14,12,9,10,6,7,11,5,8,4,3,1,2/E:(6,7)(8,9)/CRV:4.2,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,14.1/rA:30OOO1CC3C3C3C3C3C3C2C3CC2CCHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s5;s2s3s4;s6;s7;s4;s9s10;;s11s13;s13;s2;s6;s7;s9;s10;s12;s1;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24440.inp" -scrdir="/scratch/" chk=000271976.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271976 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 2 2 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 12 13 13 13 13 15 15 15 16 16 16 4 22 8 16 8 5 8 11 6 7 9 17 10 18 12 19 12 20 14 21 14 15 23 24 25 26 27 28 29 30 1.4368 0.9906 1.3614 1.4566 1.2094 1.5246 1.5629 1.445 1.3998 1.4043 1.3992 1.0911 1.3959 1.0927 1.3971 1.0889 1.3997 1.0891 1.2069 1.0889 1.4414 1.5299 1.1169 1.1163 1.096 1.0974 1.097 1.0941 1.095 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 8 1 1 1 5 5 8 4 4 6 5 5 9 5 5 10 2 2 3 6 6 12 7 7 12 9 9 10 14 14 14 15 15 23 13 13 13 25 25 26 2 2 2 28 28 29 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 22 16 5 8 11 8 11 11 6 7 7 9 17 17 10 18 18 3 4 4 12 19 19 12 20 20 10 21 21 15 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 110.5814 116.5558 110.0451 105.8281 105.0068 108.4991 115.5206 111.4771 120.9172 119.3237 119.7407 119.9945 120.3444 119.6608 120.0655 120.3586 119.5744 123.547 111.7272 124.7118 120.2111 119.7326 120.0562 120.1291 119.8464 120.0246 119.859 120.1274 120.0137 111.9054 109.4919 109.6979 109.9623 110.0222 105.5648 111.0427 111.4601 111.5255 107.5841 107.6415 107.3843 109.4157 102.2898 109.6417 112.1211 110.8874 112.1246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A48 A49 A50 A51 4 11 4 11 11 14 11 14 14 13 14 13 17 29 17 29 -1 -1 -2 -2 181.3654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.6076 181.2751 180.4282 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 22 22 22 16 16 8 8 8 1 1 8 8 11 11 1 1 5 5 11 11 1 1 1 5 5 5 8 8 8 4 4 7 7 4 4 6 6 5 5 17 17 5 5 18 18 6 6 19 19 7 7 20 20 14 14 14 23 23 23 24 24 24 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 4 4 4 8 8 16 16 16 5 5 5 5 5 5 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 5 8 11 3 4 28 29 30 6 7 6 7 6 7 2 3 2 3 2 3 15 23 24 15 23 24 15 23 24 9 17 9 17 10 18 10 18 12 19 12 19 12 20 12 20 10 21 10 21 9 21 9 21 25 26 27 25 26 27 25 26 27 -62.378 54.6548 172.6888 0.5008 179.1995 -63.0817 177.8784 58.7335 -111.6316 66.8038 133.0128 -48.5518 7.0291 -174.5355 147.7302 -33.5891 -94.2009 84.4798 34.1043 -147.2151 113.5402 -8.6699 -123.872 -7.7186 -129.9287 114.8692 -132.845 104.9449 -10.2572 178.5898 -1.1901 0.1609 -179.619 -178.5323 1.9165 -0.0782 -179.6294 -0.1522 179.9905 179.6292 -0.228 -0.0139 -179.9925 179.5408 -0.4378 0.0598 -179.9077 179.9166 -0.0509 0.0233 179.9908 -179.9981 -0.0306 -179.6475 -59.711 60.2994 -57.731 62.2056 -177.784 58.1312 178.0677 -61.9219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 153 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39718 LenC2= 7084 LenP2D= 23386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.78D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00013 0.00182 0.00363 0.00797 0.00919 0.01431 0.01878 0.02084 0.02102 0.02109 0.02118 0.02123 0.02136 0.02149 0.02207 0.02599 0.03085 0.03356 0.03837 0.04386 0.05118 0.05405 0.05558 0.05646 0.07583 0.07965 0.08417 0.10187 0.10642 0.11171 0.12858 0.13717 0.14875 0.15451 0.15671 0.15965 0.16000 0.16005 0.16013 0.16035 0.16058 0.16124 0.16144 0.17105 0.18530 0.21096 0.21991 0.22138 0.22607 0.23520 0.25077 0.25439 0.26125 0.28258 0.29471 0.30685 0.31841 0.31938 0.33808 0.34000 0.34103 0.34144 0.34257 0.34322 0.34568 0.34680 0.34868 0.34929 0.34961 0.35031 0.37801 0.38767 0.39338 0.41680 0.42521 0.44464 0.45667 0.45897 0.46882 0.47969 0.50619 0.86709 1.01507 RFO step: Lambda=-1.42275606D-08. 1 2 3 0.00220205 0.00000268 0.00000000 0.00000194 0.00000059 0.00000059 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 A51 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 2.77519 1.88564 2.59216 2.80974 2.37161 2.91384 2.96798 2.79589 2.67166 2.67392 2.66913 2.06922 2.66896 2.06695 2.67241 2.07095 2.67243 2.07090 2.33169 2.07109 2.78483 2.93352 2.09368 2.09382 2.08758 2.08521 2.08610 2.08326 2.07509 2.08377 1.86981 2.02525 1.88248 1.85817 1.93922 1.92852 1.98186 1.87003 2.11739 2.07512 2.09013 2.09616 2.08651 2.10051 2.09533 2.07757 2.10977 2.17579 1.96994 2.13719 2.09842 2.09012 2.09464 2.09883 2.08937 2.09496 2.08749 2.09755 2.09812 1.97343 1.89934 1.90960 1.91005 1.91235 1.85530 1.92376 1.93294 1.93519 1.89286 1.89110 1.88670 1.91858 1.82485 1.91919 1.94297 1.91210 1.94462 3.18711 3.15532 3.15225 3.16004 -2.52610 -0.45599 1.57443 0.00345 -3.11359 -1.04896 -3.13616 1.05756 -2.61600 0.56140 1.64264 -1.46315 -0.45900 2.71840 -2.97090 0.19462 -0.93125 2.23427 1.23605 -1.88161 2.11493 -0.00162 -2.01957 -0.00303 -2.11959 2.14565 -2.15585 2.01078 -0.00717 -3.10245 0.04275 0.00303 -3.13495 3.10455 -0.07131 -0.00180 3.10552 -0.00047 -3.13816 3.13749 -0.00021 -0.00200 3.13239 -3.10868 0.02570 -0.00331 -3.13834 3.13437 -0.00066 0.00455 3.13957 -3.12981 0.00521 -3.12838 -1.03366 1.06083 -1.00814 1.08657 -3.10212 1.01975 3.11447 -1.07423 0.00004 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00002 0.00004 -0.00001 -0.00004 -0.00012 -0.00002 0.00004 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00014 -0.00001 0.00000 0.00018 0.00016 -0.00019 0.00013 -0.00011 -0.00002 0.00001 -0.00001 0.00000 0.00003 0.00008 -0.00011 0.00003 -0.00012 0.00009 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00007 -0.00008 0.00003 0.00002 -0.00001 -0.00004 0.00004 0.00003 0.00001 -0.00004 -0.00005 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00025 0.00008 -0.00006 -0.00025 -0.00108 -0.00095 -0.00118 0.00010 0.00027 0.00064 0.00061 0.00064 0.00135 0.00140 0.00134 0.00139 0.00135 0.00140 0.00069 0.00085 0.00062 0.00078 0.00080 0.00096 0.00272 0.00266 0.00290 0.00273 0.00267 0.00291 0.00246 0.00240 0.00264 0.00002 0.00003 -0.00003 -0.00002 -0.00001 -0.00004 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00005 -0.00005 -0.00002 -0.00009 -0.00009 -0.00006 -0.00013 -0.00012 -0.00010 0.00008 0.00002 -0.00002 0.00000 -0.00001 -0.00006 0.00007 -0.00003 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 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 0.00002 0.00000 0.00003 -0.00004 -0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 -0.00004 0.00006 0.00004 0.00000 0.00001 -0.00002 -0.00058 -0.00055 -0.00057 0.00004 -0.00001 0.00008 0.00003 0.00008 0.00003 0.00006 0.00003 0.00007 0.00004 0.00009 0.00006 0.00019 0.00018 0.00021 0.00013 0.00013 0.00015 0.00012 0.00011 0.00014 -0.00001 0.00000 0.00005 0.00005 -0.00001 -0.00002 -0.00006 -0.00007 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 0.00004 -0.00005 -0.00001 -0.00005 -0.00001 0.00004 0.00000 0.00004 -0.00001 0.00010 0.00012 0.00011 0.00010 0.00011 0.00011 0.00011 0.00012 0.00012 0.00018 0.00000 0.00002 -0.00001 -0.00004 -0.00018 0.00004 0.00002 -0.00003 0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00011 -0.00004 -0.00001 0.00017 0.00019 -0.00021 0.00014 -0.00011 -0.00003 0.00002 -0.00001 0.00000 0.00003 0.00007 -0.00009 0.00006 -0.00014 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00007 -0.00009 0.00002 0.00003 -0.00001 -0.00004 0.00004 0.00003 0.00001 -0.00002 -0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00027 0.00009 -0.00005 -0.00029 -0.00102 -0.00090 -0.00118 0.00011 0.00025 0.00006 0.00006 0.00007 0.00140 0.00139 0.00142 0.00141 0.00144 0.00143 0.00075 0.00089 0.00069 0.00082 0.00089 0.00103 0.00291 0.00284 0.00310 0.00287 0.00280 0.00306 0.00258 0.00251 0.00277 0.00002 0.00003 0.00002 0.00003 -0.00001 -0.00006 -0.00002 -0.00007 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00004 0.00007 -0.00004 -0.00001 -0.00005 -0.00001 0.00004 0.00000 0.00001 -0.00003 0.00006 0.00007 0.00010 0.00001 0.00002 0.00005 -0.00002 -0.00001 0.00002 2.77537 1.88564 2.59218 2.80973 2.37156 2.91366 2.96802 2.79591 2.67163 2.67396 2.66914 2.06923 2.66894 2.06697 2.67240 2.07095 2.67245 2.07090 2.33170 2.07109 2.78482 2.93351 2.09369 2.09382 2.08758 2.08523 2.08611 2.08327 2.07509 2.08378 1.86983 2.02524 1.88237 1.85812 1.93921 1.92869 1.98206 1.86983 2.11753 2.07500 2.09010 2.09618 2.08650 2.10050 2.09535 2.07764 2.10968 2.17584 1.96979 2.13727 2.09842 2.09012 2.09464 2.09882 2.08937 2.09497 2.08749 2.09754 2.09814 1.97350 1.89925 1.90962 1.91009 1.91234 1.85527 1.92379 1.93296 1.93520 1.89284 1.89105 1.88671 1.91858 1.82484 1.91919 1.94298 1.91212 1.94462 3.18738 3.15541 3.15220 3.15975 -2.52712 -0.45689 1.57324 0.00356 -3.11334 -1.04890 -3.13611 1.05763 -2.61460 0.56279 1.64406 -1.46173 -0.45756 2.71983 -2.97015 0.19551 -0.93057 2.23509 1.23694 -1.88059 2.11784 0.00121 -2.01647 -0.00017 -2.11680 2.14871 -2.15327 2.01329 -0.00440 -3.10243 0.04278 0.00305 -3.13492 3.10454 -0.07137 -0.00183 3.10545 -0.00046 -3.13815 3.13748 -0.00020 -0.00200 3.13241 -3.10864 0.02578 -0.00336 -3.13835 3.13432 -0.00067 0.00459 3.13958 -3.12981 0.00518 -3.12832 -1.03359 1.06092 -1.00813 1.08660 -3.10207 1.01974 3.11446 -1.07421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000006 0.009457 0.002202 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.702373e-09 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 2 2 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 12 13 13 13 13 15 15 15 16 16 16 4 22 8 16 8 5 8 11 6 7 9 17 10 18 12 19 12 20 14 21 14 15 23 24 25 26 27 28 29 30 1.4686 0.9978 1.3717 1.4868 1.255 1.5419 1.5706 1.4795 1.4138 1.415 1.4124 1.095 1.4124 1.0938 1.4142 1.0959 1.4142 1.0959 1.2339 1.096 1.4737 1.5524 1.1079 1.108 1.1047 1.1034 1.1039 1.1024 1.0981 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 8 1 1 1 5 5 8 4 4 6 5 5 9 5 5 10 2 2 3 6 6 12 7 7 12 9 9 10 14 14 14 15 15 23 13 13 13 25 25 26 2 2 2 28 28 29 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 22 16 5 8 11 8 11 11 6 7 7 9 17 17 10 18 18 3 4 4 12 19 19 12 20 20 10 21 21 15 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 107.1324 116.0381 107.8582 106.4652 111.1091 110.4962 113.5524 107.1451 121.3174 118.8954 119.7555 120.1013 119.5483 120.3501 120.0533 119.0361 120.8809 124.6633 112.869 122.4522 120.2305 119.7549 120.0142 120.2542 119.7123 120.0322 119.6046 120.1806 120.2137 113.0691 108.8242 109.4118 109.4381 109.5693 106.3011 110.2232 110.7491 110.8785 108.453 108.3523 108.1002 109.9264 104.5562 109.9616 111.3242 109.5554 111.4188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 A49 A50 4 11 4 11 14 11 14 13 14 17 29 17 -1 -1 -2 182.608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.7864 180.6107 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 22 22 22 16 16 8 8 8 1 1 8 8 11 11 1 1 5 5 11 11 1 1 1 5 5 5 8 8 8 4 4 7 7 4 4 6 6 5 5 17 17 5 5 18 18 6 6 19 19 7 7 20 20 14 14 14 23 23 23 24 24 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 4 4 4 8 8 16 16 16 5 5 5 5 5 5 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 5 8 11 3 4 28 29 30 6 7 6 7 6 7 2 3 2 3 2 3 15 23 24 15 23 24 15 23 24 9 17 9 17 10 18 10 18 12 19 12 19 12 20 12 20 10 21 10 21 9 21 9 21 25 26 27 25 26 27 25 26 -144.7349 -26.1263 90.208 0.1976 -178.3957 -60.1009 -179.689 60.5937 -149.8856 32.1659 94.1163 -83.8322 -26.2986 155.7529 -170.2203 11.1509 -53.3567 128.0144 70.8203 -107.8085 121.1767 -0.0931 -115.713 -0.1737 -121.4436 122.9365 -123.5211 115.2091 -0.4109 -177.7573 2.4495 0.1738 -179.6194 177.8778 -4.0856 -0.1034 177.9332 -0.0269 -179.8035 179.7647 -0.0119 -0.1144 179.4725 -178.1141 1.4727 -0.1899 -179.8137 179.5861 -0.0378 0.2605 179.8842 -179.325 0.2987 -179.243 -59.2245 60.7808 -57.7624 62.2561 -177.7386 58.4275 178.446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:15,16,13,14,12,9,10,6,7,11,5,8,4,3,1,2/E:(6,7)(8,9)/CRV:4.2,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,14.1/rA:30OOO1CC3C3C3C3C3C3C2C3CC2CCHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s5;s2s3s4;s6;s7;s4;s9s10;;s11s13;s13;s2;s6;s7;s9;s10;s12;s1;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.537251 0.000000 2.756360 2.266240 0.000000 1.436762 2.423131 2.461299 0.000000 2.427033 3.234772 3.206933 1.524644 0.000000 3.456347 4.078489 4.540918 2.544994 1.399781 0.000000 3.055369 3.839461 3.144051 2.528592 1.404311 2.425237 0.000000 2.394147 1.361428 1.209378 1.562915 2.505869 3.684223 2.937389 0.000000 4.626868 5.197432 5.522823 3.828579 2.423917 1.399196 2.795918 4.812609 0.000000 4.333733 5.011364 4.446794 3.815958 2.425854 2.798048 1.395896 4.267659 2.420376 0.000000 2.286342 2.707446 3.574350 1.444971 2.512131 2.872349 3.796705 2.486836 4.270863 4.937132 0.000000 4.984401 5.592528 5.487255 4.326297 2.802001 2.424274 2.422590 5.050303 1.397145 1.399653 5.129680 0.000000 4.655846 4.575481 5.986198 4.092901 4.962206 4.758337 6.335693 4.885803 6.008237 7.316994 2.648293 7.179692 0.000000 3.311560 3.436847 4.642044 2.651568 3.595066 3.616969 4.940511 3.537395 4.965825 5.995185 1.206944 6.007960 1.441379 0.000000 5.544384 5.540432 7.026117 4.882004 5.353297 4.739239 6.754820 5.866570 5.759296 7.501459 3.516518 7.075819 1.529906 2.462433 0.000000 4.732252 1.456556 2.697132 3.781878 4.502487 5.397690 4.812787 2.397522 6.387900 5.902131 4.129312 6.609511 5.746738 4.756197 6.766910 0.000000 3.683129 4.201795 5.027483 2.758913 2.166387 1.091149 3.417605 4.009990 2.158565 3.889161 2.499923 3.409920 3.857613 2.907850 3.679355 5.591647 0.000000 2.988739 3.770289 2.469535 2.730988 2.171898 3.418429 1.092691 2.688077 3.888565 2.155949 4.151335 3.409852 6.787559 5.351734 7.405576 4.530035 4.325596 0.000000 5.506915 6.001327 6.538758 4.700692 3.408938 2.157491 3.884835 5.748388 1.088918 3.408243 4.893397 2.159101 6.223439 5.382224 5.703068 7.204316 2.479222 4.977483 0.000000 5.066122 5.713271 4.865007 4.683520 3.412211 3.887183 2.155921 4.923858 3.407833 1.089136 5.905857 2.161201 8.354197 7.004845 8.582798 6.424942 4.978295 2.477251 4.308729 0.000000 6.037006 6.603173 6.484599 5.415131 3.890876 3.411307 3.408692 6.100291 2.159823 2.160869 6.190670 1.088876 8.139421 7.024123 7.913719 7.551280 4.308173 4.306695 2.489061 2.489288 0.000000 0.990562 3.847597 2.460399 2.011496 2.646631 3.860795 2.784069 2.529295 4.849858 4.044933 3.168166 4.926696 5.625600 4.257553 6.503560 4.862987 4.315635 2.427392 5.820830 4.599059 5.934445 0.000000 4.825078 5.270308 6.411209 4.583223 5.587901 5.483260 6.930852 5.416298 6.755293 7.970950 3.202927 7.897452 1.116912 2.097481 2.180565 6.412618 4.615552 7.304148 6.992848 8.988294 8.871964 5.804354 0.000000 5.280832 4.478809 6.151228 4.589855 5.536636 5.422662 6.862112 5.060050 6.670494 7.881507 3.199605 7.800958 1.116266 2.099586 2.180848 5.439644 4.577723 7.242063 6.905954 8.892640 8.765317 6.205177 1.778378 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58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13234 0.85938 0.94506 0.92488 1.16134 1.28983 0.99675 0.37494 0.46106 0.27098 1.13235 0.85929 0.95275 0.86952 1.22996 1.12722 1.08361 0.41821 0.31142 0.24215 1.13244 0.85921 0.97127 0.84359 1.05764 1.15213 1.20315 0.32790 0.28771 0.38937 1.17433 0.81369 0.74188 0.62508 0.92513 0.89769 0.75604 0.13308 0.04798 -0.00852 1.17435 0.81382 0.75632 0.37389 0.89996 0.89947 0.80582 -0.16914 -0.16899 0.15220 1.17436 0.81396 0.75360 0.55708 0.95540 0.89810 0.77499 0.15569 0.11019 0.21065 1.17433 0.81400 0.75023 0.54591 0.92130 0.92888 0.78854 0.02763 0.21382 0.25327 1.17456 0.81379 0.80573 0.24931 0.76446 0.90931 0.79506 0.13436 0.06623 0.10131 1.17438 0.81410 0.75595 0.51434 0.92184 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-21.5908 -26.0304 -10.1756 -2514.4397 -1854.9252 -534.0043 0.3229 -49.4623 102.3686 46.3850 -10.8620 2.2557 -758.4758 -578.7455 -374.8818 -24.0171 -27.9231 -0.6427 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:15,16,13,14,12,9,10,6,7,11,5,8,4,3,1,2/E:(6,7)(8,9)/CRV:4.2,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,14.1/rA:30OOO1CC3C3C3C3C3C3C2C3CC2CCHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s5;s2s3s4;s6;s7;s4;s9s10;;s11s13;s13;s2;s6;s7;s9;s10;s12;s1;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.665934 0.000000 2.693566 2.326983 0.000000 1.468570 2.454149 2.481355 0.000000 2.433745 2.914270 3.583545 1.541939 0.000000 3.710900 3.278138 4.636224 2.577316 1.413781 0.000000 2.778127 3.814173 4.038364 2.547213 1.414979 2.446755 0.000000 2.435348 1.371714 1.255002 1.570586 2.557389 3.445076 3.318336 0.000000 4.836119 4.360195 5.792852 3.872064 2.448828 1.412440 2.824427 4.650223 0.000000 4.163752 4.776490 5.327214 3.851892 2.449198 2.823958 1.412352 4.557502 2.444544 0.000000 2.431197 2.978723 3.349534 1.479522 2.527795 2.930276 3.791150 2.454741 4.328369 4.950996 0.000000 5.022661 5.008274 6.087182 4.374670 2.833505 2.450761 2.450985 5.111012 1.414177 1.414189 5.172334 0.000000 4.876169 5.082631 5.630453 4.185964 5.028631 4.896987 6.347133 4.895018 6.134275 7.342564 2.707409 7.257156 0.000000 3.498561 3.839046 4.321332 2.712665 3.634969 3.718463 4.940226 3.513136 5.059304 6.013387 1.233877 6.068430 1.473671 0.000000 5.827947 5.846771 6.787421 5.006549 5.442685 4.932216 6.765326 5.868951 5.928860 7.521066 3.602553 7.164708 1.552354 2.524738 0.000000 4.856363 1.486849 2.754972 3.832223 4.324722 4.660783 5.028938 2.425469 5.591917 5.902802 4.319031 6.153511 6.145507 5.046168 6.978184 0.000000 4.078013 3.218465 4.804921 2.779695 2.173626 1.094985 3.436739 3.562100 2.181037 3.918921 2.582151 3.444582 4.076596 3.068867 4.010073 4.575815 0.000000 2.412284 4.143349 3.733591 2.720790 2.168155 3.431663 1.093784 3.346049 3.917767 2.185604 4.100818 3.446979 6.730987 5.292785 7.337948 5.234936 4.330759 0.000000 5.808521 5.003759 6.673651 4.750627 3.439885 2.175406 3.920312 5.479901 1.095899 3.439000 4.968724 2.179760 6.389961 5.505168 5.938196 6.155837 2.509610 5.013570 0.000000 4.792771 5.640866 5.945052 4.721196 3.440190 3.919794 2.174846 5.340597 3.439082 1.095873 5.912264 2.179943 8.352855 7.005749 8.562752 6.654246 5.014736 2.517059 4.346841 0.000000 6.082573 5.984899 7.122998 5.470586 3.929476 3.444086 3.444445 6.165401 2.181608 2.181973 6.239549 1.095975 8.218925 7.089286 8.001289 7.043089 4.351042 4.355170 2.513339 2.514188 0.000000 0.997837 3.698821 2.131067 2.003928 3.216437 4.490848 3.530546 2.339377 5.662968 4.936658 2.844742 5.850919 5.142146 3.823233 6.283685 4.659342 4.772339 3.009586 6.629234 5.500246 6.912295 0.000000 5.026001 5.856199 6.027014 4.646901 5.597984 5.640337 6.813758 5.449763 6.879880 7.869174 3.238211 7.903731 1.107929 2.110180 2.186786 6.921739 4.936086 7.071196 7.204593 8.821972 8.876958 5.234655 0.000000 5.461249 5.102774 5.710409 4.684765 5.638101 5.500431 6.992184 5.062989 6.764962 8.023649 3.255994 7.930994 1.108000 2.117718 2.188536 5.940447 4.612161 7.356368 6.984655 9.048413 8.901289 5.570177 1.773217 0.000000 6.820413 6.824167 7.724345 6.058277 6.545463 6.020580 7.863859 6.864084 6.972617 8.612621 4.621655 8.225013 2.194485 3.468708 1.104701 7.870092 5.078339 8.418182 6.906949 9.650412 9.029571 7.221850 2.512799 2.519098 0.000000 5.648520 6.162987 7.015967 4.959621 5.206453 4.688520 6.421512 6.065109 5.565548 7.085257 3.682209 6.718883 2.200253 2.797386 1.103448 7.431389 3.910344 7.010511 5.587854 8.085979 7.510386 6.237783 2.549093 3.108847 1.791547 0.000000 6.052416 5.457566 6.754134 5.006851 5.262373 4.530606 6.624346 5.728477 5.433812 7.270134 3.708403 6.763296 2.202246 2.811306 1.103915 6.529951 3.501935 7.312260 5.310139 8.346618 7.551034 6.533895 3.108985 2.548682 1.790791 1.786928 0.000000 4.996807 2.131503 2.739109 4.187813 4.565195 5.085166 4.967120 2.719280 5.886388 5.785744 4.970239 6.204019 7.044508 5.844276 7.909118 1.102414 5.216340 5.029090 6.544898 6.386011 7.046081 4.737394 7.757739 6.910112 8.839670 8.280159 7.496205 0.000000 5.692750 2.058448 3.815231 4.510694 4.766000 4.791630 5.528619 3.295693 5.567644 6.213590 4.851355 6.233066 6.440852 5.460338 7.081854 1.098090 4.605431 5.904279 5.956216 7.003098 7.030084 5.611279 7.328471 6.179565 7.938533 7.581911 6.478778 1.817014 0.000000 5.073931 2.132150 2.748506 4.173184 4.979457 5.386952 5.768858 2.723451 6.453839 6.776285 4.439213 7.081546 5.967830 5.003479 6.963231 1.102683 5.172968 5.868445 7.014087 7.537449 8.017631 4.706442 6.670156 5.611373 7.767923 7.525768 6.606979 1.801389 1.818260 0.000000 0.5440604 0.3989335 0.3011051 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39718 LenC2= 7070 LenP2D= 23285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.44D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 186 186 186 186 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -728.102222204624 -728.105473637491 -0.003251432867 -728.320360791937 -0.214887154446 -728.277451735475 0.042909056462 -728.413737539601 -0.136285804126 -728.426118691615 -0.012381152014 -728.426600440359 -0.000481748743 -728.426973142218 -0.000372701860 -728.426992366422 -0.000019224203 -728.426940110055 0.000052256367 -728.426940225758 -0.000000115703 -728.426940334003 -0.000000108245 -728.426940469870 -0.000000135867 -728.426940482837 -0.000000012967 -728.426940485031 -0.000000002195 -728.426940485054 -0.000000000022 -728.426940485048 0.000000000006 -728.426940485090 -0.000000000042 -728.426940485 18 7.257035675990e+02 -3.811530178291e+03 1.301811922966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06354668e-01 1.33920855e-01 -1.12872597e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000742711 -0.000583117 0.032780287 -0.008487462 0.014009664 -0.005118037 0.036437255 -0.045663951 0.031628235 0.004215875 -0.012572394 -0.004897123 -0.006595566 -0.000175235 -0.005452282 -0.006168597 0.005728072 -0.001960996 0.001511797 -0.008226503 0.003792246 -0.028715917 0.044597966 -0.022881227 -0.002434789 0.008412720 -0.002285292 0.008937485 -0.003229342 0.001590684 0.028805958 -0.008992204 -0.000589607 0.009219303 0.005620066 -0.002812280 -0.020895510 -0.004026495 0.000908295 -0.023886186 0.006787956 -0.003161030 -0.002097034 0.008979580 -0.002934281 -0.003831006 -0.000144491 -0.006416512 -0.002837214 -0.001103087 -0.000088734 0.000741443 -0.002500481 0.000244430 -0.000469165 0.004353759 -0.001625841 0.004110833 -0.001574666 0.000381769 0.003727800 0.002637098 -0.001369164 0.002024008 -0.002322028 -0.001430484 0.002622942 0.000703888 -0.004147230 0.002017513 0.002929360 0.002697473 -0.005779298 0.001662484 -0.000966455 0.002089224 0.001701978 0.003870989 0.002669030 -0.000966471 -0.004166655 0.004585574 -0.004395649 -0.002584068 -0.000037877 -0.005582638 -0.003977671 -0.000737707 -0.006065841 0.000970562 0.045663951 0.011712174 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -728.440389943727 -728.441142671269 -0.000752727542 -728.441142528006 0.000000143264 -728.441225315824 -0.000082787818 -728.441216690251 0.000008625572 -728.441225938499 -0.000009248248 -728.441226292201 -0.000000353702 -728.441226326939 -0.000000034738 -728.441226329559 -0.000000002620 -728.441226329740 -0.000000000181 -728.441226329736 0.000000000004 -728.441226330 11 7.248018997838e+02 -3.784468678253e+03 1.288876129295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826510 -18.782014 -18.762365 -10.044959 -10.003381 -9.962973 -9.927563 -9.916885 -9.914388 -9.905203 -9.903614 -9.903162 -9.902405 -9.901667 -9.899215 -9.895932 -1.031709 -0.957304 -0.931777 -0.776984 -0.734553 -0.719394 -0.675435 -0.671398 -0.664661 -0.626180 -0.578658 -0.545397 -0.541650 -0.522736 -0.487794 -0.478815 -0.459935 -0.435622 -0.428804 -0.422113 -0.411789 -0.409214 -0.396088 -0.386747 -0.380727 -0.368671 -0.359718 -0.357974 -0.330056 -0.323157 -0.322219 -0.320728 -0.309132 -0.298307 -0.292715 -0.276228 -0.263325 -0.245600 -0.229198 -0.221573 -0.220877 -0.215715 -0.065396 -0.039053 -0.031013 -0.005527 0.019290 0.028753 0.069035 0.083004 0.094794 0.099866 0.102388 0.112459 0.127773 0.133395 0.139624 0.142994 0.147840 0.159102 0.161758 0.164052 0.170906 0.174135 0.179670 0.188790 0.203425 0.204131 0.205978 0.219258 0.221497 0.229336 0.233241 0.238554 0.260084 0.266388 0.270221 0.276706 0.280005 0.280372 0.291015 0.295253 0.308428 0.310786 0.318922 0.341791 0.349156 0.354234 0.362099 0.371199 0.385170 0.390038 0.398481 0.402470 0.407555 0.414111 0.424044 0.427483 0.446390 0.456620 0.469686 0.478795 0.495330 0.504950 0.512943 0.522806 0.550967 0.574540 0.577939 0.606552 0.624315 0.630462 0.644128 0.654154 0.669058 0.690641 0.715677 0.726138 0.728216 0.776496 0.801607 0.812556 0.837863 0.845150 0.866536 0.877892 0.886568 0.900444 0.917884 0.940212 0.948272 0.962249 0.977555 1.013869 1.028496 1.044547 1.050946 1.057646 1.065742 1.079646 1.087208 1.097729 1.110648 1.115633 1.126089 1.163968 1.195026 1.247987 1.266798 1.314686 1.355335 1.389434 1.496820 1.645126 1.717695 1.809302 22.294578 22.413743 22.465775 22.494111 22.556289 22.563295 22.575400 22.628009 22.654031 22.690819 22.698380 22.784153 22.867271 41.490490 41.520536 41.574927 29.115550 29.117172 29.117025 15.955921 15.958912 15.958325 15.958355 15.954287 15.951375 15.951919 15.956007 15.955855 15.955896 15.954382 15.954470 15.957832 2.485124 2.683101 2.649279 1.535455 1.622416 1.541761 1.687096 1.609236 1.693289 1.723300 1.455249 1.482514 1.623937 1.717426 1.573895 1.373027 1.392136 1.355400 1.536838 1.738773 0.908551 1.463540 1.542135 1.381235 1.439720 1.196468 1.493236 1.297416 1.126318 1.586307 1.365163 1.272693 1.602425 1.584271 1.810636 2.272313 2.150105 1.755473 1.420993 1.791759 1.166987 1.520671 2.241181 1.514733 1.466107 1.719505 1.755379 1.880257 1.446161 1.193018 1.402152 1.568646 1.189863 1.205333 1.587828 1.238264 2.007285 1.149528 1.425280 1.061621 1.257771 1.359874 1.437580 1.473633 1.522870 1.372393 1.327734 1.449331 1.572280 1.205626 1.230152 1.415279 1.506719 1.689797 1.353658 1.918608 1.564449 1.413060 1.590408 1.485403 1.362634 2.181178 1.325534 1.662595 1.453928 1.420795 1.913949 1.566496 1.745919 1.718583 1.876998 1.538955 1.682330 1.659629 2.279308 1.839610 1.839153 1.949383 2.074889 1.799277 1.884889 2.104811 2.274443 1.799658 2.085179 2.053820 2.094388 2.163898 2.227142 2.055155 2.476348 3.008844 1.832586 2.035462 1.920072 2.481971 2.183047 2.396279 2.732029 2.654329 2.548303 2.621667 2.975013 2.598512 2.824277 3.065915 2.913324 3.259018 2.934086 3.341960 3.009645 2.932579 2.993895 2.774782 3.007228 2.755394 2.760741 2.529212 2.673601 2.673159 2.684768 2.720673 2.798973 2.638501 2.806171 2.688937 2.572860 3.501409 2.719297 2.805466 2.880072 3.384201 2.984577 5.044671 5.339813 5.206624 57.403930 57.395666 57.387935 57.390963 57.405764 57.406109 57.400893 57.386232 57.395084 57.393525 57.391256 57.382166 57.447971 105.849441 105.841775 105.843290 7.248018997838D+02 PT5343.200S 2018-03-15T06:07:49.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.416564 -0.226473 -0.224425 -0.106383 0.462297 -0.404016 -0.417906 0.185865 -0.229302 -0.246482 0.079949 -0.243124 -0.466800 -0.015237 -0.680059 -0.507649 0.253811 0.269042 0.231499 0.231994 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17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13237 0.85936 0.94589 0.93602 1.30898 1.11645 1.00593 0.49794 0.33333 0.31250 1.13240 0.85926 0.95439 0.88372 1.25503 1.14232 1.02140 0.46202 0.34205 0.18097 1.13254 0.85915 0.97581 0.86052 1.02641 1.11485 1.23211 0.38696 0.26024 0.40181 1.17441 0.81373 0.73896 0.62754 0.90019 0.88492 0.75615 0.12737 0.01062 0.01787 1.17439 0.81389 0.75307 0.42541 0.88389 0.83575 0.86605 -0.14544 0.00365 -0.02390 1.17438 0.81399 0.75272 0.56465 0.94027 0.83057 0.84242 0.15651 0.13968 0.15944 1.17438 0.81402 0.75260 0.55791 0.90001 0.84722 0.86625 0.04030 0.21346 0.21663 1.17465 0.81387 0.80500 0.27720 0.71472 0.90735 0.80651 0.18218 0.05049 0.07358 1.17441 0.81414 0.75485 0.52254 0.90603 0.84518 0.85433 -0.03230 0.19731 0.19501 1.17441 0.81414 0.75478 0.52594 0.92780 0.83232 0.84470 0.13985 0.10128 0.11017 1.17442 0.81376 0.74179 0.29035 0.91492 0.83120 0.82728 -0.00781 0.15103 0.21196 1.17443 0.81416 0.75582 0.53490 0.92035 0.83845 0.84176 0.08763 0.16104 0.11208 1.17424 0.81429 0.72728 0.64028 0.86553 0.88611 0.93525 0.14838 0.09203 0.18005 1.17455 0.81373 0.75134 0.37994 0.92075 0.82030 0.78329 0.03240 0.17058 0.18597 1.17427 0.81440 0.72750 0.68005 0.92829 0.85558 0.91477 0.21682 0.13598 0.21191 1.17437 0.81431 0.75299 0.68001 0.98283 0.76058 0.88453 0.19466 0.08948 0.16741 0.51366 0.24500 0.51160 0.21855 0.51629 0.26019 0.51613 0.25854 0.51610 0.25722 0.47367 0.16021 0.50722 0.25162 0.50821 0.25524 0.51084 0.27077 0.50985 0.25760 0.51048 0.26729 0.50929 0.24234 0.51246 0.24711 0.50943 0.24541 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.448771 -0.233550 -0.250399 -0.051765 0.413228 -0.374644 -0.382786 0.194467 -0.231498 -0.225409 0.051102 -0.240618 -0.463432 -0.032849 -0.659579 -0.501173 0.241342 0.269845 0.223521 0.225335 0.226678 0.366119 0.241165 0.236553 0.218395 0.232548 0.222231 0.248368 0.240422 0.245153 0.00000 -6.14413696e-01 -9.31877877e-02 -1.32335236e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5617 -0.2369 -3.3636 3.7160 -78.2676 -89.0555 -91.9234 -1.8006 0.5620 3.2318 8.1479 -2.6400 -5.5079 -1.8006 0.5620 3.2318 -12.3156 -8.7794 2.2013 -0.7611 21.7509 13.9973 -0.9691 -22.2396 -29.4386 -8.8700 -2517.4470 -1847.3514 -719.4659 26.1972 50.9262 36.6023 73.0260 35.6363 4.1100 -730.2582 -600.1664 -347.1947 -16.3467 -9.6172 22.0639 0 -728.4412263 9.044E-9 1.203E-5 6.0577878,-1.9627688,-4.0950191,-1.338703,0.4178556,2.402796 C01 [X(C13H14O3)] -0.6144137 -0.0931878 -1.3233524 @ 0.000008493 -0.000011576 0.000034429 0.000012701 0.000011326 0.000005928 -0.000002594 0.000015541 -0.000005162 0.000016441 0.000055826 -0.000051772 -0.000038829 -0.000011065 -0.000003557 0.000009184 -0.000001956 0.000008168 0.000009135 -0.000002407 0.000001636 -0.000007923 -0.000046704 0.000002335 0.000006852 0.000000890 0.000001555 -0.000002383 -0.000005501 0.000011476 0.000001066 -0.000012218 -0.000000550 -0.000002270 0.000004171 -0.000004678 0.000002716 0.000000814 -0.000001797 -0.000005361 0.000005399 -0.000003164 -0.000002648 -0.000001940 0.000004962 -0.000008445 0.000000851 -0.000000695 -0.000001339 0.000001341 0.000001862 0.000000259 -0.000000184 0.000003382 0.000000028 0.000001803 0.000002401 -0.000000012 -0.000002234 0.000002241 0.000000282 0.000000672 0.000002026 -0.000001852 -0.000005859 0.000001645 0.000001515 -0.000007059 0.000000149 -0.000001335 0.000000221 -0.000001707 0.000000514 0.000002027 -0.000003074 0.000001528 0.000001289 0.000000303 -0.000001221 0.000002182 -0.000002893 0.000004753 0.000003096 -0.000003414 0.000000002 0.000002230 -0.000001428 0.000000743 -0.000000978 -0.000000607 204.13729999999993 AuxInfo=1/0/N:15,16,13,14,12,9,10,6,7,11,5,8,4,3,1,2/E:(6,7)(8,9)/CRV:4.2,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,14.1/rA:30OOO1CC3C3C3C3C3C3C2C3CC2CCHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s5;s2s3s4;s6;s7;s4;s9s10;;s11s13;s13;s2;s6;s7;s9;s10;s12;s1;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000271976 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:15,16,13,14,12,9,10,6,7,11,5,8,4,3,1,2/E:(6,7)(8,9)/CRV:4.2,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,14.1/rA:30OOO1CC3C3C3C3C3C3C2C3CC2CCHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s5;s2s3s4;s6;s7;s4;s9s10;;s11s13;s13;s2;s6;s7;s9;s10;s12;s1;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12375.inp" -scrdir="/scratch/" chk=000271976-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271976 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000030 0.056807 0.016244 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.315932e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1042.3494274607 188 440 188 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:15,16,13,14,12,9,10,6,7,11,5,8,4,3,1,2/E:(6,7)(8,9)/CRV:4.2,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,14.1/rA:30OOO1CC3C3C3C3C3C3C2C3CC2CCHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s5;s2s3s4;s6;s7;s4;s9s10;;s11s13;s13;s2;s6;s7;s9;s10;s12;s1;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.665934 0.000000 2.693566 2.326983 0.000000 1.468569 2.454149 2.481355 0.000000 2.433745 2.914271 3.583546 1.541939 0.000000 3.710900 3.278138 4.636224 2.577316 1.413781 0.000000 2.778127 3.814174 4.038365 2.547214 1.414980 2.446755 0.000000 2.435348 1.371714 1.255002 1.570586 2.557389 3.445076 3.318337 0.000000 4.836119 4.360195 5.792852 3.872064 2.448828 1.412440 2.824426 4.650223 0.000000 4.163752 4.776491 5.327215 3.851892 2.449198 2.823957 1.412351 4.557502 2.444544 0.000000 2.431196 2.978723 3.349534 1.479522 2.527794 2.930276 3.791150 2.454741 4.328368 4.950996 0.000000 5.022661 5.008275 6.087183 4.374670 2.833505 2.450761 2.450985 5.111013 1.414178 1.414189 5.172335 0.000000 4.876168 5.082630 5.630452 4.185963 5.028630 4.896987 6.347133 4.895018 6.134274 7.342564 2.707409 7.257156 0.000000 3.498561 3.839046 4.321332 2.712664 3.634968 3.718463 4.940226 3.513136 5.059304 6.013387 1.233877 6.068430 1.473671 0.000000 5.827946 5.846770 6.787421 5.006548 5.442685 4.932216 6.765327 5.868952 5.928860 7.521066 3.602553 7.164708 1.552354 2.524738 0.000000 4.856362 1.486848 2.754972 3.832223 4.324722 4.660783 5.028939 2.425469 5.591917 5.902802 4.319031 6.153511 6.145506 5.046167 6.978183 0.000000 4.078013 3.218466 4.804922 2.779695 2.173627 1.094985 3.436739 3.562101 2.181036 3.918922 2.582151 3.444582 4.076595 3.068868 4.010073 4.575815 0.000000 2.412284 4.143350 3.733592 2.720790 2.168155 3.431663 1.093784 3.346050 3.917767 2.185604 4.100818 3.446979 6.730986 5.292784 7.337948 5.234937 4.330759 0.000000 5.808520 5.003759 6.673650 4.750627 3.439885 2.175405 3.920311 5.479901 1.095898 3.439000 4.968724 2.179760 6.389960 5.505167 5.938196 6.155837 2.509609 5.013569 0.000000 4.792771 5.640867 5.945053 4.721197 3.440191 3.919793 2.174845 5.340598 3.439082 1.095873 5.912264 2.179942 8.352855 7.005749 8.562752 6.654246 5.014737 2.517059 4.346841 0.000000 6.082573 5.984899 7.122998 5.470586 3.929476 3.444086 3.444444 6.165401 2.181609 2.181973 6.239549 1.095974 8.218925 7.089286 8.001289 7.043088 4.351042 4.355169 2.513339 2.514187 0.000000 0.997836 3.698822 2.131067 2.003928 3.216437 4.490848 3.530546 2.339378 5.662968 4.936659 2.844742 5.850919 5.142146 3.823233 6.283685 4.659342 4.772340 3.009586 6.629233 5.500246 6.912295 0.000000 5.026001 5.856200 6.027014 4.646901 5.597984 5.640337 6.813759 5.449764 6.879879 7.869174 3.238211 7.903731 1.107929 2.110180 2.186785 6.921738 4.936086 7.071196 7.204592 8.821973 8.876958 5.234656 0.000000 5.461249 5.102774 5.710409 4.684765 5.638101 5.500431 6.992184 5.062990 6.764962 8.023649 3.255994 7.930995 1.108000 2.117719 2.188536 5.940447 4.612161 7.356369 6.984655 9.048413 8.901289 5.570177 1.773217 0.000000 6.820413 6.824167 7.724345 6.058277 6.545463 6.020580 7.863860 6.864085 6.972616 8.612621 4.621656 8.225013 2.194486 3.468709 1.104702 7.870092 5.078339 8.418182 6.906949 9.650412 9.029571 7.221850 2.512799 2.519098 0.000000 5.648520 6.162987 7.015967 4.959621 5.206453 4.688520 6.421512 6.065109 5.565548 7.085257 3.682208 6.718883 2.200253 2.797386 1.103447 7.431388 3.910343 7.010510 5.587854 8.085979 7.510386 6.237783 2.549092 3.108847 1.791546 0.000000 6.052416 5.457566 6.754134 5.006851 5.262373 4.530606 6.624346 5.728477 5.433811 7.270134 3.708403 6.763297 2.202246 2.811307 1.103915 6.529951 3.501935 7.312260 5.310139 8.346618 7.551034 6.533895 3.108984 2.548682 1.790791 1.786927 0.000000 4.996806 2.131502 2.739108 4.187813 4.565194 5.085166 4.967120 2.719279 5.886388 5.785744 4.970238 6.204019 7.044507 5.844276 7.909118 1.102414 5.216340 5.029090 6.544898 6.386011 7.046080 4.737394 7.757738 6.910112 8.839670 8.280158 7.496205 0.000000 5.692750 2.058448 3.815231 4.510695 4.766000 4.791631 5.528620 3.295693 5.567644 6.213590 4.851355 6.233067 6.440852 5.460339 7.081854 1.098091 4.605431 5.904280 5.956216 7.003098 7.030084 5.611280 7.328472 6.179565 7.938534 7.581911 6.478779 1.817014 0.000000 5.073930 2.132149 2.748505 4.173184 4.979457 5.386952 5.768858 2.723451 6.453838 6.776285 4.439213 7.081546 5.967830 5.003479 6.963230 1.102683 5.172968 5.868445 7.014086 7.537449 8.017630 4.706442 6.670157 5.611373 7.767924 7.525767 6.606979 1.801389 1.818260 0.000000 C13H14O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:15,16,13,14,12,9,10,6,7,11,5,8,4,3,1,2/E:(6,7)(8,9)/CRV:4.2,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,14.1/rA:30OOO1CC3C3C3C3C3C3C2C3CC2CCHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s5;s2s3s4;s6;s7;s4;s9s10;;s11s13;s13;s2;s6;s7;s9;s10;s12;s1;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5440604 0.3989335 0.3011051 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39718 LenC2= 7070 LenP2D= 23285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.44D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -728.124127777206 -728.072212133506 0.051915643700 -728.307347656400 -0.235135522894 -728.274929999858 0.032417656543 -728.415251872255 -0.140321872397 -728.439768337136 -0.024516464881 -728.440448736660 -0.000680399524 -728.441137652614 -0.000688915954 -728.441165433415 -0.000027780801 -728.441228451457 -0.000063018042 -728.441228376514 0.000000074943 -728.441228688312 -0.000000311798 -728.441228749051 -0.000000060739 -728.441228774004 -0.000000024953 -728.441228778541 -0.000000004537 -728.441228778709 -0.000000000168 -728.441228778726 -0.000000000017 -728.441228778732 -0.000000000006 -728.441228779 18 7.248017968547e+02 -3.784468257633e+03 1.288875804539e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. MDV= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208692. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.11D-15 1.08D-09 XBig12= 2.90D+02 7.03D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.11D-15 1.08D-09 XBig12= 1.05D+02 3.27D+00. 90 vectors produced by pass 2 Test12= 8.11D-15 1.08D-09 XBig12= 5.51D-01 8.68D-02. 90 vectors produced by pass 3 Test12= 8.11D-15 1.08D-09 XBig12= 2.22D-04 1.40D-03. 64 vectors produced by pass 4 Test12= 8.11D-15 1.08D-09 XBig12= 3.71D-08 1.81D-05. 7 vectors produced by pass 5 Test12= 8.11D-15 1.08D-09 XBig12= 2.37D-12 1.61D-07. 3 vectors produced by pass 6 Test12= 8.11D-15 1.08D-09 XBig12= 8.11D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 6.57D-15 Solved reduced A of dimension 434 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.952 -3.506 140.084 -8.367 -19.062 121.788 310.615 -1.079 235.913 -32.222 -67.576 230.013 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1662.600S 2018-03-15T06:15:32.000+01:00 -18.82650 -18.78200 -18.76237 -10.04495 -10.00339 -9.96297 -9.92757 -9.91689 -9.91442 -9.90524 -9.90362 -9.90317 -9.90241 -9.90167 -9.89922 -9.89594 -1.03170 -0.95730 -0.93178 -0.77698 -0.73456 -0.71940 -0.67543 -0.67141 -0.66467 -0.62619 -0.57866 -0.54540 -0.54165 -0.52274 -0.48779 -0.47882 -0.45993 -0.43562 -0.42881 -0.42211 -0.41179 -0.40922 -0.39609 -0.38675 -0.38073 -0.36868 -0.35972 -0.35798 -0.33006 -0.32316 -0.32222 -0.32073 -0.30913 -0.29831 -0.29272 -0.27622 -0.26332 -0.24561 -0.22921 -0.22158 -0.22088 -0.21572 -0.06538 -0.03906 -0.03102 -0.00554 0.01928 0.02875 0.06905 0.08299 0.09480 0.09986 0.10238 0.11245 0.12774 0.13339 0.13962 0.14299 0.14783 0.15909 0.16175 0.16405 0.17090 0.17414 0.17966 0.18879 0.20340 0.20411 0.20597 0.21927 0.22151 0.22933 0.23323 0.23855 0.26005 0.26638 0.27022 0.27668 0.27999 0.28036 0.29097 0.29523 0.30842 0.31078 0.31893 0.34181 0.34916 0.35422 0.36213 0.37120 0.38516 0.38998 0.39846 0.40246 0.40754 0.41412 0.42405 0.42748 0.44633 0.45660 0.46967 0.47884 0.49532 0.50497 0.51295 0.52273 0.55092 0.57456 0.57792 0.60653 0.62432 0.63047 0.64411 0.65411 0.66903 0.69064 0.71570 0.72613 0.72821 0.77650 0.80161 0.81260 0.83787 0.84514 0.86652 0.87788 0.88656 0.90043 0.91788 0.94021 0.94826 0.96221 0.97753 1.01384 1.02847 1.04454 1.05095 1.05764 1.06573 1.07963 1.08719 1.09770 1.11067 1.11563 1.12608 1.16393 1.19502 1.24795 1.26676 1.31466 1.35533 1.38937 1.49680 1.64515 1.71770 1.80930 22.29457 22.41374 22.46577 22.49412 22.55628 22.56330 22.57540 22.62801 22.65403 22.69082 22.69837 22.78415 22.86724 41.49050 41.52055 41.57493 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.448762 -0.233576 -0.250493 -0.051734 0.413119 -0.374560 -0.382743 0.194686 -0.231532 -0.225440 0.050976 -0.240578 -0.463494 -0.032817 -0.659590 -0.501189 0.241378 0.269829 0.223515 0.225344 0.226660 0.366101 0.241174 0.236576 0.218409 0.232555 0.222235 0.248361 0.240430 0.245158 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C C C C C C C C C -0.082661 -0.233576 -0.250493 -0.051734 0.413119 -0.133182 -0.112914 0.194686 -0.008017 -0.000096 0.050976 -0.013918 0.014256 -0.032817 0.013610 0.232760 0.00000 -5.56450094e-01 1.64639895e-01 1.34186984e+00 1.78951874e+02 -3.50618939e+00 1.40083783e+02 -8.36728738e+00 -1.90617037e+01 1.21788339e+02 -7.6044 -6.6425 -0.0006 -0.0004 0.0004 2.1380 25.0221 29.8029 40.9959 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6656 29.2495 40.9865 45.5016 58.8202 71.5933 87.5301 139.4845 154.5957 180.2605 199.8829 231.0374 257.9184 285.3288 304.4474 329.4722 348.2107 400.7876 407.9874 413.1338 419.8389 497.1400 513.8970 587.4242 615.2825 628.7511 693.4033 701.5529 726.7182 771.9665 778.1736 844.1991 854.8360 875.3038 922.3035 931.8677 979.2148 983.5925 990.7366 994.4646 998.0206 1026.9359 1062.6669 1082.6217 1084.5414 1112.5551 1142.1353 1150.2738 1170.9800 1177.1686 1184.7878 1217.2587 1253.3160 1312.7767 1316.9522 1338.0104 1383.7540 1391.0888 1420.7703 1435.2575 1453.8540 1459.6545 1460.4751 1473.6695 1477.6514 1484.6669 1595.5732 1607.7146 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