Gaussian 09 GINC-KIMIK2123 CBGUSER 000079504 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.11649999999997 0 1 AuxInfo=1/0/N:13,3,5,4,9,11,8,12,7,6,10,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:25OO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s6;s7;s1s8;s9s10;s1s2;s12;s3;s3;s4;s4;s5;s5;s8;s9;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14179.inp" -scrdir="/scratch/" chk=000079504.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000079504 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 11 12 13 13 13 10 12 12 4 5 14 15 6 16 17 7 18 19 7 8 9 10 20 11 21 11 22 13 23 24 25 1.3628 1.404 1.2239 1.5362 1.5362 1.0944 1.099 1.496 1.0935 1.0947 1.496 1.0948 1.0935 1.3999 1.3846 1.3845 1.3966 1.0852 1.3965 1.0847 1.4039 1.0872 1.4998 1.0927 1.0936 1.0927 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 10 4 4 4 5 5 14 3 3 3 6 6 16 3 3 3 7 7 18 4 4 7 5 5 6 6 6 10 7 7 11 1 1 8 9 9 10 1 1 2 12 12 12 23 23 24 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 7 8 8 6 9 9 10 20 20 11 21 21 8 11 11 10 22 22 2 13 13 23 24 25 24 25 25 114.0576 106.7391 112.4422 109.0429 112.4378 109.0463 107.0718 101.1595 111.3937 111.189 112.5738 110.1398 110.1199 101.1605 111.1896 111.3859 110.1395 112.5726 110.127 110.8712 128.0383 121.0525 110.8626 128.0368 121.0622 118.2759 120.8218 120.9022 118.2766 121.1847 120.5386 119.7298 119.6028 120.6663 120.6611 119.3586 119.979 125.8124 109.9698 124.2177 109.7389 109.3789 109.7265 108.6418 110.6611 108.6642 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 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 12 12 10 10 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 16 16 17 17 3 3 18 18 19 19 4 4 8 8 4 4 7 7 5 5 6 6 6 6 20 20 7 7 21 21 1 1 8 8 1 1 1 2 2 2 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 10 10 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 8 11 2 13 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 7 8 7 8 7 8 6 9 6 9 6 9 5 9 5 9 10 20 10 20 11 21 11 21 1 11 1 11 10 22 10 22 9 22 9 22 23 24 25 23 24 25 90.3651 -89.9987 -0.1082 179.9971 -29.091 -148.9265 87.8368 -152.8327 87.3318 -35.9049 88.5747 -31.2608 -154.4975 29.0918 -87.8364 148.9229 152.8362 35.9081 -87.3326 -88.5716 154.5002 31.2595 18.0861 -164.1666 137.0765 -45.1762 -99.608 78.1393 -18.0875 164.1735 99.6077 -78.1314 -137.0687 45.1922 0.0009 177.9221 -177.9282 -0.007 -178.1281 1.7319 -0.5852 179.2748 178.1301 -1.7574 0.5966 -179.2909 -179.7827 0.585 0.3574 -179.2748 -0.592 179.8208 179.2963 -0.2909 -179.6303 -0.0456 0.0024 179.5871 -60.5798 -179.6717 61.2164 119.5234 0.4315 -118.6804 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|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 146 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4890 LenP2D= 16936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.89D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00255 0.00485 0.00666 0.01147 0.01432 0.01666 0.01705 0.02092 0.02164 0.02217 0.02276 0.02366 0.02809 0.03294 0.03442 0.04081 0.04871 0.05167 0.05922 0.06011 0.07005 0.07081 0.07338 0.07424 0.08180 0.08255 0.09343 0.10975 0.14264 0.15429 0.15870 0.16009 0.16063 0.16476 0.17947 0.20234 0.21836 0.22848 0.22978 0.23564 0.24864 0.25785 0.27976 0.28167 0.31194 0.31618 0.33289 0.33728 0.33894 0.34239 0.34280 0.34350 0.34422 0.34461 0.34559 0.34816 0.35037 0.35224 0.35449 0.36286 0.38841 0.42055 0.44103 0.45137 0.46534 0.47647 0.50107 0.70850 0.88211 RFO step: Lambda=-1.59123620D-07. 1 2 3 0.00077665 0.00000206 0.00000000 0.00000075 0.00000043 0.00000043 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 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 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 2.71169 2.66093 2.36017 2.95079 2.95161 2.08593 2.09008 2.88022 2.08747 2.09612 2.87914 2.09659 2.08819 2.68091 2.66432 2.66470 2.67794 2.06088 2.66907 2.07077 2.67233 2.06767 2.86067 2.08647 2.07750 2.08517 2.19056 1.83390 1.96818 1.90582 1.96810 1.90567 1.88106 1.79961 1.96859 1.93437 1.97472 1.92091 1.86656 1.79817 1.93278 1.96683 1.92432 1.97613 1.86659 1.92466 2.23518 2.12315 1.92776 2.26033 2.09494 2.04800 2.12711 2.10807 2.08243 2.11117 2.08957 2.18983 1.96645 2.12689 2.09092 2.12188 2.07038 2.18249 1.89872 2.20197 1.92066 1.91147 1.92479 1.91446 1.87226 1.91991 -0.01044 3.13466 -0.00273 3.13552 -0.47319 -2.60919 1.58173 -2.62352 1.52366 -0.56860 1.56905 -0.56696 -2.65922 0.47265 -1.58472 2.60848 2.62303 0.56567 -1.52432 -1.56969 2.65613 0.56614 0.30025 -2.86222 2.43214 -0.73033 -1.76410 1.35662 -0.29974 2.86159 1.76356 -1.35830 -2.42931 0.73202 -0.00021 3.12380 -3.12249 0.00151 -3.12499 0.02151 -0.00640 3.14010 3.12467 -0.02252 0.00443 3.14043 -3.13220 0.00557 0.00454 -3.14087 -0.00524 3.13158 -3.14131 -0.00449 3.13839 0.00144 0.00017 -3.13679 -1.08243 3.09491 0.97970 2.05576 -0.05008 -2.16529 -0.00001 0.00007 -0.00020 -0.00003 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00005 0.00006 -0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00004 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00005 0.00007 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 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 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00016 0.00065 -0.00028 -0.00006 -0.00005 -0.00006 -0.00007 -0.00001 -0.00002 0.00004 -0.00005 0.00001 -0.00001 0.00013 0.00002 -0.00016 0.00004 -0.00012 0.00015 -0.00001 -0.00005 -0.00007 0.00000 0.00001 -0.00011 0.00002 -0.00013 -0.00008 -0.00012 0.00005 0.00003 0.00006 0.00007 0.00006 0.00003 -0.00004 0.00004 -0.00001 -0.00008 0.00004 0.00003 0.00004 -0.00004 -0.00007 -0.00001 -0.00009 0.00009 0.00000 -0.00004 0.00003 0.00001 -0.00003 -0.00013 0.00016 0.00000 0.00005 -0.00005 0.00001 -0.00003 0.00003 -0.00001 -0.00014 0.00014 -0.00018 -0.00037 0.00055 -0.00001 0.00018 -0.00007 0.00006 -0.00010 -0.00006 -0.00306 -0.00222 0.00096 0.00126 -0.00019 -0.00029 -0.00018 -0.00009 -0.00020 -0.00009 -0.00013 -0.00024 -0.00013 0.00019 0.00019 0.00015 0.00000 0.00001 -0.00003 0.00014 0.00015 0.00011 0.00011 0.00026 0.00021 0.00036 0.00013 0.00028 -0.00013 -0.00038 -0.00009 -0.00033 -0.00017 -0.00042 0.00001 0.00023 -0.00013 0.00009 -0.00002 -0.00020 0.00014 -0.00004 0.00012 0.00011 -0.00015 -0.00016 0.00060 -0.00032 0.00077 -0.00014 -0.00002 -0.00021 -0.00002 -0.00020 -0.00055 -0.00037 0.00027 0.00045 0.00075 0.00057 0.00057 0.00105 0.00087 0.00087 0.00005 -0.00012 -0.00013 -0.00004 -0.00004 0.00002 -0.00003 -0.00001 -0.00001 0.00003 -0.00002 -0.00003 -0.00001 -0.00019 0.00008 0.00007 -0.00005 -0.00001 -0.00007 -0.00001 0.00007 0.00000 0.00006 -0.00006 0.00005 -0.00003 -0.00011 -0.00007 0.00002 0.00002 0.00005 0.00001 -0.00003 -0.00003 0.00010 -0.00012 0.00007 -0.00004 0.00001 0.00003 -0.00011 0.00006 -0.00002 -0.00002 0.00006 0.00003 -0.00017 0.00014 -0.00002 0.00008 -0.00006 -0.00008 -0.00001 0.00008 -0.00002 0.00009 -0.00007 0.00006 -0.00001 -0.00005 0.00007 -0.00009 0.00002 0.00007 -0.00007 0.00001 -0.00004 0.00001 -0.00018 0.00005 0.00025 -0.00010 -0.00046 -0.00032 0.00051 0.00056 -0.00015 -0.00027 -0.00026 -0.00018 -0.00030 -0.00029 -0.00016 -0.00029 -0.00028 0.00005 0.00012 0.00008 0.00006 0.00013 0.00009 0.00006 0.00012 0.00009 0.00023 0.00010 0.00037 0.00024 0.00040 0.00027 0.00008 0.00000 -0.00005 -0.00012 0.00000 -0.00008 -0.00020 -0.00013 -0.00007 -0.00001 0.00029 0.00031 0.00014 0.00017 0.00003 -0.00007 -0.00005 -0.00015 -0.00008 -0.00023 -0.00010 -0.00026 -0.00004 0.00017 0.00006 0.00027 0.00005 -0.00015 0.00018 -0.00001 0.00169 0.00164 0.00186 0.00175 0.00169 0.00192 -0.00011 0.00053 -0.00041 -0.00011 -0.00009 -0.00004 -0.00010 -0.00003 -0.00003 0.00007 -0.00007 -0.00002 -0.00002 -0.00006 0.00010 -0.00009 -0.00001 -0.00012 0.00008 -0.00002 0.00002 -0.00007 0.00006 -0.00005 -0.00006 -0.00001 -0.00025 -0.00015 -0.00010 0.00007 0.00008 0.00007 0.00003 0.00003 0.00013 -0.00016 0.00012 -0.00005 -0.00007 0.00007 -0.00008 0.00010 -0.00006 -0.00008 0.00005 -0.00007 -0.00007 0.00014 -0.00006 0.00011 -0.00005 -0.00011 -0.00013 0.00024 -0.00003 0.00014 -0.00012 0.00007 -0.00005 -0.00002 0.00006 -0.00022 0.00016 -0.00011 -0.00045 0.00056 -0.00005 0.00019 -0.00025 0.00011 0.00015 -0.00015 -0.00353 -0.00254 0.00147 0.00182 -0.00033 -0.00056 -0.00045 -0.00027 -0.00050 -0.00038 -0.00030 -0.00053 -0.00041 0.00024 0.00031 0.00024 0.00006 0.00013 0.00006 0.00020 0.00028 0.00020 0.00034 0.00036 0.00058 0.00060 0.00053 0.00055 -0.00005 -0.00037 -0.00014 -0.00046 -0.00017 -0.00049 -0.00019 0.00010 -0.00020 0.00009 0.00026 0.00011 0.00028 0.00013 0.00014 0.00004 -0.00020 -0.00031 0.00052 -0.00055 0.00067 -0.00040 -0.00006 -0.00004 0.00004 0.00006 -0.00050 -0.00052 0.00045 0.00043 0.00244 0.00221 0.00243 0.00279 0.00256 0.00279 2.71158 2.66146 2.35976 2.95068 2.95152 2.08589 2.08998 2.88019 2.08744 2.09619 2.87908 2.09657 2.08817 2.68084 2.66443 2.66461 2.67794 2.06076 2.66914 2.07075 2.67235 2.06760 2.86073 2.08642 2.07744 2.08516 2.19032 1.83374 1.96809 1.90589 1.96818 1.90574 1.88110 1.79964 1.96872 1.93421 1.97484 1.92087 1.86649 1.79824 1.93270 1.96693 1.92426 1.97604 1.86664 1.92459 2.23511 2.12329 1.92770 2.26044 2.09489 2.04789 2.12697 2.10831 2.08241 2.11131 2.08945 2.18990 1.96640 2.12687 2.09099 2.12165 2.07054 2.18238 1.89827 2.20253 1.92061 1.91167 1.92454 1.91457 1.87241 1.91975 -0.01397 3.13212 -0.00126 3.13734 -0.47352 -2.60976 1.58129 -2.62379 1.52316 -0.56898 1.56875 -0.56749 -2.65963 0.47289 -1.58441 2.60871 2.62310 0.56580 -1.52427 -1.56948 2.65641 0.56634 0.30059 -2.86186 2.43272 -0.72973 -1.76357 1.35717 -0.29979 2.86122 1.76342 -1.35875 -2.42948 0.73153 -0.00039 3.12390 -3.12269 0.00160 -3.12473 0.02162 -0.00612 3.14023 3.12481 -0.02248 0.00423 3.14012 -3.13168 0.00502 0.00521 -3.14127 -0.00530 3.13153 -3.14127 -0.00443 3.13789 0.00092 0.00062 -3.13636 -1.08000 3.09712 0.98213 2.05855 -0.04752 -2.16250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000025 0.004382 0.000777 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.840232e-07 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 11 12 13 13 13 10 12 12 4 5 14 15 6 16 17 7 18 19 7 8 9 10 20 11 21 11 22 13 23 24 25 1.435 1.4081 1.2489 1.5615 1.5619 1.1038 1.106 1.5241 1.1046 1.1092 1.5236 1.1095 1.105 1.4187 1.4099 1.4101 1.4171 1.0906 1.4124 1.0958 1.4141 1.0942 1.5138 1.1041 1.0994 1.1034 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 4 4 4 5 5 14 3 3 3 6 6 16 3 3 3 7 7 18 4 4 7 5 5 6 6 6 10 7 7 11 1 1 8 9 9 10 1 1 2 12 12 12 23 23 24 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 7 8 8 6 9 9 10 20 20 11 21 21 8 11 11 10 22 22 2 13 13 23 24 25 24 25 25 125.5099 105.0746 112.7687 109.1952 112.7636 109.1868 107.7769 103.1102 112.792 110.8311 113.1434 110.0601 106.9462 103.0278 110.74 112.691 110.2557 113.2238 106.9479 110.2748 128.0666 121.6478 110.4522 129.5072 120.0312 117.3417 121.8742 120.7835 119.3146 120.9612 119.7234 125.4683 112.6694 121.8621 119.8011 121.5745 118.6238 125.0477 108.7884 126.1636 110.0456 109.5194 110.2823 109.6904 107.2727 110.0025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 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 12 12 10 10 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 16 16 17 17 3 3 18 18 19 19 4 4 8 8 4 4 7 7 5 5 6 6 6 6 20 20 7 7 21 21 1 1 8 8 1 1 1 2 2 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 10 10 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 8 11 2 13 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 7 8 7 8 7 8 6 9 6 9 6 9 5 9 5 9 10 20 10 20 11 21 11 21 1 11 1 11 10 22 10 22 9 22 9 22 23 24 25 23 24 -0.5984 179.603 -0.1563 179.6519 -27.1115 -149.4957 90.6265 -150.3164 87.2995 -32.5783 89.8999 -32.4842 -152.362 27.0807 -90.7977 149.4546 150.2887 32.4104 -87.3373 -89.9365 152.1852 32.4374 17.2031 -163.9931 139.3513 -41.8448 -101.0754 77.7284 -17.1737 163.9572 101.0444 -77.8247 -139.1892 41.9417 -0.0119 178.9803 -178.9056 0.0866 -179.0487 1.2326 -0.3668 179.9145 179.0301 -1.2905 0.2541 179.9334 -179.4619 0.3193 0.26 -179.9588 -0.3004 179.4261 -179.9837 -0.2573 179.8168 0.0823 0.0099 -179.7246 -62.0189 177.3251 56.1325 117.7865 -2.8695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:13,3,5,4,9,11,8,12,7,6,10,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:25OO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s6;s7;s1s8;s9s10;s1s2;s12;s3;s3;s4;s4;s5;s5;s8;s9;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340937 0.000000 5.946738 6.205761 0.000000 4.971586 5.481124 1.536218 0.000000 5.612295 6.060461 1.536216 2.465630 0.000000 3.635459 4.291479 2.342522 1.495957 2.385265 0.000000 4.131100 4.713000 2.342604 2.385316 1.496044 1.399883 0.000000 2.386454 3.321774 3.691422 2.589867 3.698813 1.384553 2.424089 0.000000 3.670715 4.324932 3.691435 3.698816 2.589864 2.424142 1.384480 2.828416 0.000000 1.362777 2.687511 4.657346 3.821789 4.250585 2.387327 2.768416 1.396557 2.433330 0.000000 2.391328 3.321176 4.657386 4.250644 3.821804 2.768559 2.387262 2.433405 1.396544 1.403939 0.000000 1.404008 1.223869 6.545635 5.642398 6.325492 4.374050 4.875763 3.168433 4.406513 2.321286 3.169142 0.000000 2.378879 2.410765 7.979105 6.975128 7.776354 5.754181 6.310315 4.458134 5.782178 3.626798 4.459106 1.499828 0.000000 6.929130 7.276745 1.094444 2.200330 2.200274 3.294316 3.294383 4.626626 4.626597 5.650190 5.650213 7.584946 8.995471 0.000000 6.195701 6.033101 1.098985 2.160884 2.160928 2.815786 2.815870 4.034061 4.034131 4.951656 4.951712 6.568125 8.025548 1.764022 0.000000 5.206467 5.408916 2.186627 1.093529 3.379282 2.165555 3.239523 2.884963 4.477857 4.215547 4.857224 5.670145 6.947134 2.738658 2.359773 0.000000 5.338290 6.212916 2.184964 1.094716 2.954694 2.136355 2.973314 3.035781 4.225608 4.262728 4.739171 6.191043 7.427197 2.431780 3.046533 1.793818 0.000000 6.074474 6.847287 2.185051 2.954761 1.094823 2.973329 2.136508 4.225689 3.035789 4.739168 4.262773 6.961198 8.355076 2.431775 3.046671 3.985572 3.054754 0.000000 6.205740 6.363996 2.186526 3.379204 1.093526 3.239437 2.165615 4.477796 2.885027 4.857142 4.215572 6.774842 8.254629 2.738505 2.359693 4.146397 3.985451 1.793981 0.000000 2.641791 3.523440 4.225270 2.873126 4.536498 2.152769 3.410543 1.085223 3.913585 2.164439 3.420943 3.277805 4.357208 5.060989 4.530450 2.839230 3.177697 5.036662 5.365426 0.000000 4.548643 5.092474 4.230394 4.539937 2.879017 3.412439 2.156022 3.913034 1.084664 3.417952 2.160141 5.222418 6.548604 5.066608 4.535349 5.368470 5.040063 3.183726 2.845748 4.998170 0.000000 2.631661 3.505788 5.681294 5.336719 4.726503 3.855779 3.373420 3.415485 2.149718 2.163008 1.087245 3.259201 4.337651 6.665574 5.938188 5.933258 5.803242 5.105887 4.987676 4.316750 2.480772 0.000000 2.642100 3.105910 8.494538 7.550917 8.111930 6.230842 6.619002 4.972555 5.899699 3.921776 4.514827 2.133200 1.092720 9.511955 8.612964 7.655410 7.948798 8.606429 8.566359 5.016485 6.550388 4.155589 0.000000 3.318749 2.551011 8.556376 7.612827 8.414851 6.440571 6.984134 5.200957 6.465017 4.437975 5.197609 2.129295 1.093590 9.593841 8.474611 7.480442 8.160288 9.083899 8.807616 5.072638 7.191920 5.045558 1.775931 0.000000 2.646888 3.101440 8.138118 6.976237 8.072336 5.883830 6.632006 4.516053 6.270297 3.925199 4.979894 2.133030 1.092703 9.096607 8.251475 6.881005 7.312720 8.597231 8.665286 4.175364 7.128304 5.005435 1.797396 1.776167 0.000000 2.1487915 0.4323088 0.3986305 -9.90094 -9.90047 -9.89872 -9.89857 -9.89763 -9.89227 -9.89116 -9.88942 -1.03686 -0.96050 -0.80272 -0.74591 -0.70333 -0.68862 -0.64692 -0.63174 -0.57586 -0.55216 -0.52377 -0.49158 -0.45621 -0.44188 -0.43759 -0.42347 -0.41632 -0.40792 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41.52147 41.55315 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 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 -18.81201 -18.76534 -10.03279 -9.95596 -9.90362 -9.90094 -9.90047 -9.89872 -9.89857 -9.89763 -9.89227 -9.89116 -9.88942 -1.03686 -0.96050 -0.80272 -0.74591 -0.70333 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0.09691 -1.85333 -0.13874 -0.98984 0.90622 0.11634 -0.05206 -0.02073 0.01070 0.38353 -0.00807 -0.06813 -0.04938 0.07363 -0.11347 0.09954 -0.05120 -0.10177 -0.02596 -0.01952 0.00680 -0.12813 -0.00413 -0.00723 -0.00508 0.00997 -0.00844 -0.00958 0.00238 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 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 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 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 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13228 0.85935 0.94529 0.89247 1.03970 1.26971 1.15981 0.17280 0.45425 0.34191 1.13251 0.85915 0.97869 0.84367 1.29558 1.01470 1.07850 0.39420 0.36717 0.22803 1.17428 0.81423 0.72603 0.61337 0.90891 0.84857 0.91289 0.19198 0.06847 0.19955 1.17421 0.81419 0.72520 0.62924 0.87047 0.91555 0.91890 0.12591 0.17281 0.21453 1.17421 0.81419 0.72499 0.62573 0.88462 0.88921 0.93049 0.12497 0.13213 0.25546 1.17435 0.81382 0.75788 0.37659 0.92571 0.91038 0.77804 -0.11297 -0.13765 0.16642 1.17434 0.81382 0.75727 0.38676 0.90761 0.92785 0.78089 -0.05417 -0.18423 0.18204 1.17428 0.81396 0.74745 0.55292 0.93222 0.92919 0.79849 0.15417 0.22985 0.24313 1.17432 0.81402 0.74968 0.54510 0.92121 0.94412 0.78022 0.08146 0.17496 0.23705 1.17431 0.81397 0.77215 0.28546 0.77260 0.96219 0.84736 -0.06893 -0.12978 0.17333 1.17434 0.81406 0.75171 0.52680 0.93312 0.91665 0.78761 0.11100 0.11538 0.23260 1.17465 0.81403 0.81214 0.22333 0.89557 0.72487 0.82473 0.07778 0.15009 0.07857 1.17413 0.81430 0.72883 0.70322 0.86704 0.94206 0.95477 0.14402 0.21137 0.21543 0.52003 0.25665 0.51758 0.25344 0.51729 0.25110 0.51636 0.24938 0.51637 0.25176 0.51741 0.25150 0.51781 0.22260 0.52087 0.23015 0.51703 0.24259 0.50746 0.24434 0.50813 0.24383 0.50748 0.24441 -0.5424 -0.0812 1.2915 1.4031 -62.2422 -69.5930 -83.1224 -0.1387 3.8997 -2.4486 9.4103 2.0595 -11.4698 -0.1387 3.8997 -2.4486 47.1767 9.8821 4.2754 5.1015 -0.6068 8.3286 -13.3987 0.0682 -0.0238 -1.4515 -2724.7419 -513.9158 -258.2756 -23.3330 -9.2815 -9.6689 -2.4439 0.1834 1.2974 -570.1901 -566.8409 -135.2673 -8.1290 4.1118 1.0714 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:13,3,5,4,9,11,8,12,7,6,10,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:25OO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s6;s7;s1s8;s9s10;s1s2;s12;s3;s3;s4;s4;s5;s5;s8;s9;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358485 0.000000 6.154087 6.532962 0.000000 5.160407 5.164774 1.561489 0.000000 5.746550 6.665687 1.561923 2.479206 0.000000 3.775697 4.280108 2.416801 1.524145 2.417534 0.000000 4.233321 5.337186 2.415321 2.415411 1.523577 1.418675 0.000000 2.535192 2.905385 3.786782 2.638323 3.760994 1.409899 2.469704 0.000000 3.691266 5.365412 3.790718 3.749748 2.653898 2.450178 1.410098 2.864233 0.000000 1.434964 2.962392 4.760269 3.879194 4.313611 2.414816 2.805621 1.417107 2.445404 0.000000 2.371306 4.340839 4.776586 4.321560 3.901768 2.811634 2.435878 2.474608 1.412409 1.414136 0.000000 1.408102 1.248947 6.851168 5.637418 6.708338 4.474980 5.253440 3.075165 4.953065 2.527678 3.719671 0.000000 2.376428 2.466334 8.312313 7.139812 8.067272 5.925638 6.572305 4.546575 6.059119 3.770219 4.701618 1.513804 0.000000 7.136256 7.388011 1.103826 2.234008 2.234333 3.363634 3.362179 4.716671 4.723853 5.747603 5.764678 7.783453 9.263241 0.000000 6.421334 6.780628 1.106023 2.190249 2.190523 2.906182 2.904963 4.147557 4.151209 5.075983 5.091505 7.097546 8.532080 1.785274 0.000000 5.410230 5.017616 2.234922 1.104642 3.420146 2.206060 3.294833 2.929066 4.548191 4.278198 4.940198 5.666816 7.170874 2.795597 2.422898 0.000000 5.539592 5.377338 2.213704 1.109219 2.993888 2.170983 3.021780 3.085571 4.297226 4.329173 4.825636 5.924670 7.419019 2.451886 3.076517 1.779012 0.000000 6.226570 7.162043 2.213110 2.994559 1.109467 3.026012 2.173165 4.310690 3.107414 4.821768 4.355653 7.195803 8.534686 2.450090 3.075628 4.043449 3.119845 0.000000 6.338217 7.446013 2.234347 3.419511 1.105025 3.296760 2.206837 4.563518 2.954697 4.936950 4.304404 7.392716 8.687218 2.795113 2.421446 4.224970 4.042851 1.779538 0.000000 2.817451 2.226950 4.327391 2.938409 4.607169 2.191126 3.465107 1.090571 3.954755 2.186196 3.461045 2.821477 4.332599 5.161698 4.646798 2.889837 3.239852 5.134464 5.460091 0.000000 4.546247 6.393072 4.334631 4.600902 2.952635 3.450044 2.186101 3.960005 1.095804 3.437264 2.174960 5.880784 6.863173 5.173903 4.653324 5.450827 5.126987 3.261796 2.915020 5.050497 0.000000 2.517758 4.793433 5.816219 5.415527 4.831539 3.905202 3.439811 3.449560 2.193276 2.163205 1.094162 3.923019 4.575123 6.798163 6.092588 6.019117 5.899632 5.225988 5.102823 4.342611 2.528713 0.000000 2.656706 3.159211 8.583507 7.531817 8.288161 6.258391 6.784325 4.935905 6.157621 4.031199 4.785744 2.157886 1.104111 9.593976 8.684826 7.538620 7.949717 8.849128 8.788058 4.837548 6.880811 4.523688 0.000000 3.325797 2.618775 8.957687 7.681834 8.855689 6.601956 7.396364 5.193843 7.010131 4.636061 5.692268 2.147634 1.099367 9.869239 9.171163 7.597926 7.900176 9.321699 9.530074 4.768456 7.865761 5.643647 1.801564 0.000000 2.613840 3.192374 8.667017 7.537104 8.261982 6.253054 6.757678 4.933202 6.107413 3.998315 4.727372 2.160372 1.103427 9.593150 8.987915 7.709964 7.728017 8.613315 8.886794 4.857568 6.819451 4.444144 1.777665 1.804451 0.000000 2.0523333 0.4183379 0.3515995 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4859 LenP2D= 16702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.60D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -575.766733570083 -575.722540401994 0.044193168089 -575.939556540912 -0.217016138918 -575.921756676675 0.017799864237 -576.034257516995 -0.112500840319 -576.066949002174 -0.032691485179 -576.067308464779 -0.000359462605 -576.067559243152 -0.000250778373 -576.067567398395 -0.000008155243 -576.067653284669 -0.000085886274 -576.067653179946 0.000000104723 -576.067653493996 -0.000000314050 -576.067653520355 -0.000000026359 -576.067653547508 -0.000000027153 -576.067653549162 -0.000000001654 -576.067653549236 -0.000000000074 -576.067653549238 -0.000000000002 -576.067653549 17 5.741339350203e+02 -2.863484738186e+03 9.533009906094e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181844. IVT= 91904 IEndB= 91904 NGot= 4160749568 MDV= 4089429585 LenX= 4089429585 LenY= 4089405428 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.13403440e-01 -3.19291629e-02 5.08096496e-01 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 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.038064849 -0.005056504 0.006990969 -0.019405610 -0.000550235 -0.026045032 -0.018096890 -0.007644406 -0.005338490 -0.001801939 0.000214107 -0.005386925 -0.000614593 -0.004057134 -0.004364322 0.001639039 -0.003556123 0.003454237 -0.005986493 0.005585224 -0.000149812 0.005958869 -0.006413046 0.003389206 0.003365275 0.006244835 0.000009379 -0.045732943 0.013467474 -0.003454891 0.010469646 0.007231217 0.001856495 0.031748223 -0.003505751 0.014231852 0.002832904 -0.000838060 -0.003540146 -0.006836363 -0.002361026 0.000833214 0.000768975 -0.000913605 -0.004555362 0.000797328 -0.008144922 0.001471802 -0.002549925 -0.004947313 0.007219555 -0.006180180 0.004809736 0.004648928 -0.004494358 0.006642319 -0.002233209 0.004510824 -0.005921124 0.001449598 -0.001837692 0.006808843 -0.001836078 0.006286620 0.002615942 0.000128134 0.003149598 0.003266614 0.007172903 0.001714829 -0.000904837 -0.003866859 0.002230005 -0.002072227 0.007914853 0.045732943 0.010124253 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -576.082820134179 -576.082841122245 -0.000020988065 -576.082837208389 0.000003913856 -576.082841573007 -0.000004364619 -576.082841688510 -0.000000115503 -576.082841702079 -0.000000013569 -576.082841702525 -0.000000000446 -576.082841702549 -0.000000000024 -576.082841702552 -0.000000000002 -576.082841703 9 5.732390649621e+02 -2.826837515796e+03 9.355379841522e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181844. IVT= 91904 IEndB= 91904 NGot= 4160749568 MDV= 4089429585 LenX= 4089429585 LenY= 4089405428 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.816235 -18.766601 -10.039153 -9.968796 -9.910414 -9.908828 -9.906999 -9.906473 -9.905924 -9.902064 -9.899357 -9.898187 -9.896889 -1.014277 -0.944074 -0.792738 -0.741214 -0.698156 -0.682426 -0.649325 -0.625291 -0.580159 -0.539032 -0.521117 -0.491165 -0.450740 -0.441175 -0.424581 -0.422486 -0.412356 -0.398280 -0.383487 -0.369418 -0.362752 -0.361702 -0.357291 -0.336116 -0.327198 -0.310170 -0.306131 -0.304706 -0.299967 -0.290695 -0.273055 -0.229078 -0.222269 -0.200487 -0.058896 -0.037200 -0.017606 0.059520 0.085812 0.097805 0.101248 0.104491 0.109323 0.127607 0.131713 0.141951 0.146834 0.151954 0.164574 0.168574 0.172076 0.173610 0.187768 0.191513 0.205314 0.213697 0.221256 0.233408 0.244312 0.246579 0.257554 0.264162 0.266994 0.275079 0.288403 0.299377 0.308873 0.310955 0.313481 0.340665 0.349971 0.353087 0.358916 0.362630 0.373183 0.386074 0.401396 0.412118 0.414803 0.418150 0.429601 0.441312 0.455465 0.473403 0.482774 0.489121 0.509481 0.523129 0.545815 0.554881 0.569351 0.575266 0.627369 0.642244 0.674872 0.688252 0.703150 0.714072 0.743608 0.757393 0.812231 0.823807 0.861526 0.902427 0.909413 0.918672 0.954668 0.962397 0.971339 0.984828 1.029934 1.049357 1.062512 1.084972 1.089338 1.104861 1.116765 1.154415 1.180578 1.189946 1.198381 1.257932 1.310329 1.380119 1.427484 1.441396 1.646485 1.708430 22.299323 22.368401 22.530585 22.564381 22.594920 22.607860 22.635101 22.674205 22.686442 22.731922 22.802614 41.507489 41.522160 29.115024 29.116904 15.958676 15.957443 15.954833 15.953766 15.954721 15.954693 15.954081 15.953245 15.957337 15.957234 15.958564 2.514619 2.810220 1.473046 1.516626 1.556385 1.579234 1.616573 1.522766 1.696105 1.587444 1.291643 1.617370 1.265128 1.642285 1.201427 1.196452 1.350989 1.740626 1.291987 1.359239 1.275501 1.270034 1.012974 1.805376 1.295171 1.434935 1.750603 1.488087 1.525220 1.535814 1.552896 2.437382 1.185763 1.473091 2.034526 1.390005 1.825039 2.235693 1.108960 1.685031 1.199378 1.154683 1.331329 1.487205 1.038923 1.093169 1.210621 1.575167 1.323939 1.464362 1.134073 1.263609 1.282085 1.593038 1.567940 1.173173 1.279180 1.468505 1.205365 1.216037 1.361164 1.287183 1.356720 1.367094 1.388534 1.492845 1.484184 1.547223 1.314153 1.918559 1.418022 1.747406 1.297328 1.818178 2.593548 2.325137 1.430046 2.166789 1.760754 1.936934 1.724142 2.313091 2.550576 1.761016 2.196621 2.738553 1.756419 2.375483 1.974683 1.835545 2.229450 2.195715 2.548854 3.088430 2.329420 2.389360 2.585701 2.374291 2.485270 2.174224 2.702853 2.371449 3.039635 2.738747 3.068048 2.843534 3.011531 3.030329 2.967865 3.041551 2.977268 2.538475 2.558887 2.643171 2.617726 2.739731 2.732736 2.920445 2.943569 2.631629 2.783804 2.873037 2.704845 2.933609 2.814471 2.933031 4.978092 5.346960 57.409862 57.404748 57.411457 57.410525 57.407376 57.387515 57.408394 57.383431 57.383734 57.396409 57.386490 105.850308 105.842092 5.732390649621D+02 PT3014.800S 2017-06-12T08:15:14.000+02:00 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 O O C C C C C C C C C C C H H H H H H H H H H H H -0.267575 -0.192206 -0.458256 -0.561006 -0.556000 0.347427 0.307816 -0.575654 -0.422151 0.397346 -0.363265 0.224247 -0.755171 0.223319 0.228983 0.231609 0.234256 0.231871 0.231091 0.259600 0.248981 0.240379 0.248206 0.248042 0.248110 0.00000 -9.90883 -9.90700 -9.90647 -9.90592 -9.90206 -9.89936 -9.89819 -9.89689 -1.01428 -0.94407 -0.79274 -0.74121 -0.69816 -0.68243 -0.64933 -0.62529 -0.58016 -0.53903 -0.52112 -0.49116 -0.45074 -0.44117 -0.42458 -0.42249 -0.41236 -0.39828 -0.38349 -0.36942 -0.36275 -0.36170 -0.35729 -0.33612 -0.32720 -0.31017 -0.30613 -0.30471 -0.29997 -0.29069 -0.27306 -0.22908 -0.22227 -0.20049 -0.05890 -0.03720 -0.01761 0.05952 0.08581 0.09780 0.10125 0.10449 0.10932 0.12761 0.13171 0.14195 0.14683 0.15195 0.16457 0.16857 0.17208 0.17361 0.18777 0.19151 0.20531 0.21370 0.22126 0.23341 0.24431 0.24658 0.25755 0.26416 0.26699 0.27508 0.28840 0.29938 0.30887 0.31096 0.31348 0.34066 0.34997 0.35309 0.35892 0.36263 0.37318 0.38607 0.40140 0.41212 0.41480 0.41815 0.42960 0.44131 0.45547 0.47340 0.48277 0.48912 0.50948 0.52313 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 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 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 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13233 0.85935 0.94712 0.88963 1.02417 1.17525 1.23952 0.21546 0.32605 0.47397 1.13254 0.85916 0.97711 0.85780 1.29745 1.07353 1.00654 0.40645 0.24072 0.38066 1.17433 0.81426 0.72525 0.62900 0.89040 0.83967 0.91470 0.16306 0.08041 0.21454 1.17427 0.81420 0.72295 0.65617 0.84955 0.90145 0.92117 0.11697 0.15977 0.23040 1.17427 0.81421 0.72256 0.65340 0.86947 0.88458 0.91697 0.12595 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-0.231944 -0.445625 -0.546897 -0.544757 0.327076 0.284130 -0.525849 -0.401074 0.364035 -0.407759 0.256843 -0.750891 0.218143 0.224480 0.230231 0.227592 0.224788 0.226526 0.311101 0.242588 0.252756 0.251094 0.245296 0.250977 0.00000 -2.34298159e-01 6.04593549e-01 3.48663163e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5955 1.5367 0.0886 1.6505 -61.0168 -77.4993 -77.5789 4.5367 0.4385 0.2749 11.0149 -5.4676 -5.5472 4.5367 0.4385 0.2749 49.0683 43.8661 -5.1998 -19.2351 15.5686 1.6328 3.8475 3.9018 -0.8961 -0.0712 -2891.6263 -716.4864 -122.1513 88.2119 -66.4487 123.3895 -17.9588 -67.8049 -24.2718 -691.1607 -544.4019 -146.5542 -14.1666 -22.1708 33.9821 0 -576.0828417 5.39E-9 5.278E-5 8.1892748,-4.0650463,-4.1242285,3.3729224,0.3260119,0.2044124 C01 [X(C11H12O2)] -0.2342982 0.6045935 0.0348663 @ -0.000033072 0.000096729 -0.000049318 0.000027828 0.000193957 0.000035594 -0.000013365 0.000001511 -0.000017861 0.000006256 0.000037843 -0.000040215 0.000032763 -0.000038686 -0.000011526 -0.000075318 0.000104977 -0.000004429 -0.000025612 -0.000022677 0.000021110 0.000098090 -0.000074485 -0.000008797 -0.000020316 -0.000000495 -0.000006355 -0.000004887 -0.000067107 0.000075556 0.000034430 0.000028331 -0.000019006 -0.000020490 -0.000299210 -0.000046524 0.000044489 0.000031185 -0.000010012 0.000014311 -0.000001938 -0.000003120 -0.000002967 -0.000001357 0.000036997 -0.000002028 -0.000002146 0.000017182 -0.000012565 -0.000007036 0.000023442 0.000005685 -0.000007141 0.000002291 0.000010388 0.000005253 0.000004738 -0.000027550 0.000034062 -0.000016114 0.000014553 -0.000000485 -0.000003689 -0.000024425 -0.000008395 0.000001573 -0.000016998 -0.000003662 0.000004863 -0.000005680 0.000029386 -0.000002383 -0.000003522 -0.000028414 0.000016004 164.11649999999997 AuxInfo=1/0/N:13,3,5,4,9,11,8,12,7,6,10,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:25OO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s6;s7;s1s8;s9s10;s1s2;s12;s3;s3;s4;s4;s5;s5;s8;s9;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000079504 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:13,3,5,4,9,11,8,12,7,6,10,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:25OO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s6;s7;s1s8;s9s10;s1s2;s12;s3;s3;s4;s4;s5;s5;s8;s9;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15437.inp" -scrdir="/scratch/" chk=000079504-Freq.chk nprocshared=8 mem=31GB #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 000079504 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000326 0.000060 0.104234 0.025065 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.905722e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 741.9776110917 154 360 154 47 47 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 25 25 25 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 0 164.11649999999997 AuxInfo=1/0/N:13,3,5,4,9,11,8,12,7,6,10,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:25OO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s6;s7;s1s8;s9s10;s1s2;s12;s3;s3;s4;s4;s5;s5;s8;s9;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358485 0.000000 6.154087 6.532962 0.000000 5.160407 5.164774 1.561489 0.000000 5.746550 6.665687 1.561923 2.479206 0.000000 3.775697 4.280108 2.416801 1.524146 2.417534 0.000000 4.233321 5.337186 2.415321 2.415411 1.523577 1.418675 0.000000 2.535192 2.905385 3.786782 2.638323 3.760993 1.409899 2.469704 0.000000 3.691266 5.365411 3.790717 3.749749 2.653899 2.450178 1.410098 2.864232 0.000000 1.434964 2.962392 4.760269 3.879195 4.313611 2.414816 2.805622 1.417108 2.445404 0.000000 2.371306 4.340839 4.776586 4.321561 3.901768 2.811633 2.435878 2.474608 1.412408 1.414137 0.000000 1.408102 1.248947 6.851168 5.637418 6.708338 4.474980 5.253440 3.075165 4.953064 2.527677 3.719672 0.000000 2.376428 2.466334 8.312314 7.139812 8.067273 5.925638 6.572306 4.546576 6.059119 3.770219 4.701618 1.513804 0.000000 7.136256 7.388012 1.103826 2.234009 2.234332 3.363634 3.362179 4.716672 4.723853 5.747603 5.764678 7.783454 9.263242 0.000000 6.421335 6.780628 1.106023 2.190250 2.190523 2.906182 2.904963 4.147557 4.151209 5.075984 5.091505 7.097546 8.532081 1.785273 0.000000 5.410230 5.017616 2.234922 1.104642 3.420146 2.206060 3.294833 2.929065 4.548191 4.278198 4.940197 5.666815 7.170873 2.795598 2.422897 0.000000 5.539592 5.377338 2.213704 1.109219 2.993888 2.170983 3.021780 3.085571 4.297226 4.329173 4.825636 5.924670 7.419019 2.451887 3.076517 1.779012 0.000000 6.226570 7.162042 2.213111 2.994560 1.109468 3.026012 2.173164 4.310690 3.107414 4.821769 4.355653 7.195803 8.534686 2.450091 3.075628 4.043450 3.119845 0.000000 6.338217 7.446013 2.234347 3.419511 1.105025 3.296759 2.206836 4.563518 2.954697 4.936950 4.304403 7.392715 8.687218 2.795113 2.421447 4.224970 4.042851 1.779538 0.000000 2.817451 2.226950 4.327391 2.938409 4.607170 2.191127 3.465108 1.090572 3.954755 2.186197 3.461046 2.821477 4.332599 5.161699 4.646798 2.889837 3.239852 5.134464 5.460091 0.000000 4.546248 6.393072 4.334631 4.600902 2.952635 3.450044 2.186101 3.960005 1.095805 3.437264 2.174960 5.880784 6.863174 5.173902 4.653325 5.450826 5.126987 3.261796 2.915019 5.050497 0.000000 2.517758 4.793433 5.816219 5.415527 4.831540 3.905201 3.439812 3.449561 2.193276 2.163204 1.094162 3.923019 4.575122 6.798164 6.092588 6.019117 5.899632 5.225988 5.102823 4.342611 2.528714 0.000000 2.656706 3.159212 8.583507 7.531817 8.288162 6.258391 6.784326 4.935906 6.157621 4.031199 4.785744 2.157886 1.104111 9.593977 8.684827 7.538620 7.949717 8.849128 8.788058 4.837548 6.880812 4.523688 0.000000 3.325797 2.618776 8.957687 7.681834 8.855689 6.601956 7.396365 5.193843 7.010131 4.636060 5.692269 2.147634 1.099367 9.869240 9.171163 7.597926 7.900177 9.321699 9.530074 4.768456 7.865761 5.643647 1.801564 0.000000 2.613841 3.192374 8.667018 7.537105 8.261982 6.253054 6.757679 4.933203 6.107413 3.998315 4.727373 2.160372 1.103426 9.593151 8.987916 7.709964 7.728017 8.613315 8.886794 4.857568 6.819452 4.444144 1.777665 1.804451 0.000000 C11H12O2 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 0 164.11649999999997 AuxInfo=1/0/N:13,3,5,4,9,11,8,12,7,6,10,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:25OO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s6;s7;s1s8;s9s10;s1s2;s12;s3;s3;s4;s4;s5;s5;s8;s9;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.0523333 0.4183379 0.3515995 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= 5253 NPrTT= 26874 LenC2= 4859 LenP2D= 16702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.60D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -575.801812577926 -575.740381819057 0.061430758869 -575.952852494491 -0.212470675434 -575.953391339981 -0.000538845491 -576.040659975760 -0.087268635779 -576.081977661741 -0.041317685981 -576.082501635800 -0.000523974059 -576.082820457428 -0.000318821628 -576.082829831605 -0.000009374177 -576.082813160097 0.000016671508 -576.082811939612 0.000001220486 -576.082813494031 -0.000001554419 -576.082813499853 -0.000000005822 -576.082813529404 -0.000000029551 -576.082813531916 -0.000000002512 -576.082813532048 -0.000000000133 -576.082813532057 -0.000000000008 -576.082813532063 -0.000000000007 -576.082813532 18 5.732391632053e+02 -2.826837699967e+03 9.355381121383e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73182100. IVT= 92160 IEndB= 92160 NGot= 4160749568 MDV= 4089429329 LenX= 4089429329 LenY= 4089405172 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 4160749160 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097399. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.45D-15 1.28D-09 XBig12= 2.84D+02 1.01D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.45D-15 1.28D-09 XBig12= 9.69D+01 2.81D+00. 75 vectors produced by pass 2 Test12= 6.45D-15 1.28D-09 XBig12= 3.55D-01 6.50D-02. 75 vectors produced by pass 3 Test12= 6.45D-15 1.28D-09 XBig12= 1.04D-04 1.32D-03. 48 vectors produced by pass 4 Test12= 6.45D-15 1.28D-09 XBig12= 1.27D-08 1.30D-05. 5 vectors produced by pass 5 Test12= 6.45D-15 1.28D-09 XBig12= 9.97D-13 1.98D-07. 2 vectors produced by pass 6 Test12= 6.45D-15 1.28D-09 XBig12= 4.76D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 355 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.983 1.169 127.307 -1.362 1.195 67.506 279.141 8.527 269.364 -4.057 4.615 107.461 (Enter /mnt/data/applications/G09/g09/l716.exe) PT688.900S 2017-06-12T08:17:01.000+02:00 -18.81624 -18.76658 -10.03914 -9.96880 -9.91041 -9.90882 -9.90700 -9.90647 -9.90593 -9.90206 -9.89936 -9.89819 -9.89689 -1.01427 -0.94407 -0.79274 -0.74121 -0.69815 -0.68242 -0.64932 -0.62529 -0.58016 -0.53903 -0.52112 -0.49117 -0.45074 -0.44117 -0.42458 -0.42248 -0.41236 -0.39828 -0.38348 -0.36942 -0.36275 -0.36170 -0.35729 -0.33611 -0.32720 -0.31017 -0.30613 -0.30470 -0.29997 -0.29069 -0.27305 -0.22907 -0.22227 -0.20049 -0.05889 -0.03720 -0.01761 0.05952 0.08581 0.09780 0.10125 0.10449 0.10932 0.12761 0.13171 0.14195 0.14684 0.15197 0.16458 0.16857 0.17208 0.17361 0.18777 0.19152 0.20532 0.21371 0.22126 0.23341 0.24431 0.24659 0.25755 0.26418 0.26701 0.27508 0.28840 0.29937 0.30887 0.31097 0.31351 0.34065 0.34997 0.35309 0.35890 0.36263 0.37318 0.38607 0.40139 0.41211 0.41475 0.41811 0.42961 0.44133 0.45547 0.47340 0.48278 0.48912 0.50949 0.52314 0.54581 0.55489 0.56936 0.57529 0.62737 0.64224 0.67487 0.68826 0.70317 0.71408 0.74359 0.75739 0.81223 0.82379 0.86153 0.90241 0.90941 0.91867 0.95467 0.96239 0.97134 0.98483 1.02992 1.04936 1.06253 1.08497 1.08935 1.10487 1.11678 1.15444 1.18057 1.18995 1.19839 1.25794 1.31032 1.38013 1.42750 1.44139 1.64649 1.70842 22.29932 22.36841 22.53058 22.56438 22.59492 22.60787 22.63510 22.67421 22.68644 22.73192 22.80262 41.50750 41.52217 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 O O C C C C C C C C C C C H H H H H H H H H H H H -0.282888 -0.232025 -0.445626 -0.546962 -0.544719 0.327076 0.284097 -0.525829 -0.400970 0.364006 -0.407791 0.257001 -0.750907 0.218159 0.224480 0.230223 0.227589 0.224777 0.226519 0.311064 0.242582 0.252770 0.251089 0.245305 0.250980 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.282888 -0.232025 -0.002987 -0.089150 -0.093424 0.327076 0.284097 -0.214765 -0.158388 0.364006 -0.155021 0.257001 -0.003532 0.00000 2.75783568e-01 5.87825535e-01 7.96277513e-03 1.77982851e+02 1.16882763e+00 1.27306557e+02 -1.36179120e+00 1.19520426e+00 6.75063677e+01 -8.0160 -6.2105 -0.0007 -0.0006 -0.0001 4.4406 30.2242 54.9526 73.4289 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 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 30.1628 54.9495 73.4213 130.2971 136.6216 167.9210 225.7491 275.4293 296.3361 332.4010 411.9659 424.6443 478.3084 543.9152 557.3667 567.3037 614.9246 634.0332 698.7428 721.6365 761.3147 827.0251 847.6233 855.1198 882.3029 909.8915 918.0104 930.9285 953.7848 999.2531 1018.9248 1038.7475 1048.9357 1080.8993 1120.9081 1132.2870 1155.7744 1180.0097 1190.3507 1206.2329 1242.0851 1260.5614 1285.4865 1291.3279 1315.4345 1381.2754 1384.4094 1426.5603 1452.3262 1454.0366 1457.2814 1459.3231 1477.6716 1478.7892 1598.2212 1612.0265 1651.4739 2971.2481 2974.7393 3004.5816 3007.4847 3043.0730 3048.6216 3077.6750 3095.7840 3132.2766 3143.6073 3167.9918 3196.8998 4.9538 1.8894 1.4778 4.7112 2.7353 2.5915 2.3719 5.0250 4.5024 3.7968 3.9979 2.8061 4.3973 3.2097 3.9872 3.0140 3.3366 3.7380 3.2316 4.5702 3.3834 1.4084 3.1656 3.2237 1.5943 2.1823 1.6002 2.9701 1.3503 1.8738 2.3064 1.6379 1.6825 2.4150 1.4542 1.3757 1.4066 2.5406 2.3538 1.3555 2.2900 1.2731 2.1937 1.2799 1.4102 1.9260 2.2857 4.3213 1.0658 1.0470 1.2739 1.0942 1.9257 1.1433 7.8659 7.2870 9.4955 1.0657 1.0657 1.0647 1.0367 1.0954 1.0942 1.1041 1.0973 1.0896 1.1011 1.0954 1.0931 0.0027 0.0034 0.0047 0.0471 0.0301 0.0431 0.0712 0.2246 0.2329 0.2472 0.3998 0.2981 0.5927 0.5595 0.7298 0.5715 0.7434 0.8854 0.9296 1.4023 1.1554 0.5675 1.3400 1.3889 0.7312 1.0645 0.7946 1.5165 0.7237 1.1023 1.4108 1.0412 1.0907 1.6624 1.0765 1.0392 1.1071 2.0843 1.9650 1.1620 2.0815 1.1919 2.1359 1.2575 1.4377 2.1651 2.5810 5.1813 1.3246 1.3042 1.5940 1.3729 2.4773 1.4731 11.8378 11.1568 15.2584 5.5431 5.5561 5.6628 5.5248 5.9764 5.9916 6.1616 6.1962 6.2988 6.4112 6.4770 6.5821 2.6806 2.3850 0.8663 3.8953 0.1663 0.4246 1.4855 1.8710 1.2881 6.3066 3.6063 6.7242 3.3846 3.9047 4.2406 2.7673 3.7397 3.5334 3.9489 2.1448 4.0541 39.7912 6.5341 15.3956 11.0730 9.4579 26.0659 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