Gaussian 09 GINC-KIMIK2106 CBGUSER 000155077 EM64L-G09RevD.01 31-Aug-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 152.1058 0 1 AuxInfo=1/0/N:10,11,12,6,7,8,5,9,4,3,2,1/E:(2,3)/CRV:1.3,5.3,6.3,8.3/rA:30OOCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s4;s3;s3;s5;s8;s7;s9;s9;s4;s5;s5;s6;s6;s6;s7;s8;s1;s2;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23495.inp" -scrdir="/scratch/" chk=000155077.chk nprocshared=8 mem=21GB #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 000155077 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 3 21 4 22 4 6 7 5 13 8 14 15 16 17 18 10 19 9 20 11 12 23 24 25 26 27 28 29 30 1.4356 0.9728 1.4305 0.9727 1.5544 1.5371 1.519 1.5414 1.0974 1.507 1.0971 1.094 1.0949 1.0967 1.0953 1.3388 1.0893 1.3466 1.0896 1.5056 1.5025 1.0852 1.083 1.0951 1.095 1.095 1.0932 1.0948 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 3 4 1 1 1 4 4 6 2 2 2 3 3 5 4 4 4 8 8 14 3 3 3 16 16 17 3 3 10 5 5 9 8 8 11 7 7 23 9 9 9 25 25 26 9 9 9 28 28 29 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 21 22 4 6 7 6 7 7 3 5 13 5 13 13 8 14 15 14 15 15 16 17 18 17 18 18 10 19 19 9 20 20 11 12 12 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 108.0649 107.616 107.5215 107.1878 106.433 112.1823 108.9676 114.1689 108.4572 108.726 107.0363 113.7868 109.3775 109.2361 111.8435 110.2884 111.2374 107.3299 109.4071 106.5208 111.7324 111.2137 111.4664 108.5969 108.7385 104.814 127.5657 116.282 116.1097 128.0065 114.0221 117.967 120.4032 125.2323 114.362 119.9971 122.7411 117.2608 112.4383 110.2622 110.2129 107.6402 107.6239 108.5321 112.9938 110.1754 110.1515 107.7504 107.1816 108.4324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 21 21 21 22 22 22 1 1 1 6 6 6 7 7 7 1 1 1 4 4 4 7 7 7 1 1 4 4 6 6 2 2 2 3 3 3 13 13 13 4 4 14 14 15 15 3 3 19 19 5 5 20 20 8 8 8 12 12 12 8 8 8 11 11 11 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 4 6 7 3 5 13 2 5 13 2 5 13 2 5 13 16 17 18 16 17 18 16 17 18 10 19 10 19 10 19 8 14 15 8 14 15 8 14 15 9 20 9 20 9 20 23 24 23 24 11 12 11 12 25 26 27 25 26 27 28 29 30 28 29 30 178.5538 57.7509 -64.8 -61.2193 62.9829 -179.1311 57.7882 -63.3422 174.1989 175.3933 54.2629 -68.196 -57.1852 -178.3156 59.2255 174.2799 -64.1876 52.3858 56.4762 178.0087 -65.418 -68.1147 53.4178 169.9911 118.0404 -59.4779 -126.2839 56.1978 0.0029 -177.5154 57.2872 -62.075 179.9602 178.2675 58.9053 -59.0595 -59.1959 -178.558 63.4771 89.159 -91.6287 -149.749 29.4632 -34.5502 144.662 -178.7541 1.6073 -1.2322 179.1293 178.467 -2.1388 -0.7184 178.6759 -0.6303 119.4977 -120.7035 179.9129 -59.9591 59.8397 -3.066 117.5151 -122.9036 176.3605 -63.0584 56.5229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 180 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= 5886 NPrTT= 29226 LenC2= 5524 LenP2D= 18644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.75D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00163 0.00278 0.00409 0.00519 0.00566 0.00706 0.00941 0.01307 0.01549 0.01637 0.01758 0.02816 0.02907 0.03064 0.03944 0.04238 0.04461 0.05343 0.05466 0.05515 0.05543 0.06794 0.06911 0.07053 0.07206 0.07281 0.08054 0.08972 0.09425 0.12728 0.14920 0.15816 0.15952 0.15994 0.16000 0.16000 0.16003 0.16007 0.16018 0.16027 0.16073 0.16120 0.16191 0.16362 0.16751 0.17947 0.18389 0.19120 0.21584 0.22690 0.22997 0.23384 0.25034 0.28155 0.28565 0.29541 0.30404 0.31579 0.32174 0.32452 0.32860 0.34021 0.34040 0.34189 0.34195 0.34235 0.34252 0.34254 0.34275 0.34375 0.34452 0.34523 0.34724 0.35030 0.35341 0.35661 0.35766 0.36521 0.40693 0.52469 0.53152 0.57501 0.58752 RFO step: Lambda=-8.38106308D-08. 1 2 3 0.00141108 0.00000236 0.00000000 0.00000226 0.00000003 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.85223 1.87135 2.78222 1.88387 2.96709 2.90073 2.87853 2.93137 2.08723 2.86420 2.09902 2.08771 2.08922 2.08834 2.08169 2.56356 2.07696 2.57832 2.07754 2.87520 2.87164 2.07084 2.07144 2.08553 2.09542 2.09532 2.08312 2.09501 2.09478 1.89116 1.83115 1.78474 1.90419 1.87739 1.98315 1.90281 1.99682 1.88588 1.93105 1.83182 1.98981 1.89930 1.91892 1.94465 1.87767 1.91025 1.93217 1.93135 1.86527 1.94276 1.93819 1.92043 1.88619 1.89725 1.87719 2.20981 1.97868 2.09469 2.22883 1.98829 2.06607 2.10539 2.18045 1.99733 2.10935 2.14194 2.03169 1.94985 1.93844 1.93986 1.88630 1.88667 1.85923 1.97631 1.92950 1.93136 1.87831 1.88549 1.85808 -2.79567 1.38241 -0.79291 -0.84699 1.34261 -2.87148 0.91887 -1.23554 2.89885 2.96830 0.81388 -1.33491 -1.06519 3.06358 0.91479 2.95337 -1.22741 0.84897 0.97463 3.07703 -1.12977 -1.22625 0.87615 2.95254 2.04529 -1.09976 -2.31517 0.82296 -0.07309 3.06505 0.97567 -1.14517 3.11742 3.10540 0.98457 -1.03603 -1.03970 3.12265 1.10206 2.40211 -0.74041 -1.79224 1.34842 0.27251 -2.87001 -3.13740 0.02678 0.00786 -3.11115 3.14121 0.00660 0.00058 -3.13402 0.00826 2.11579 -2.10073 -3.13963 -1.03210 1.03457 -0.03589 2.07330 -2.15571 3.11231 -1.06168 0.99249 -0.00002 0.00001 -0.00007 -0.00003 -0.00006 0.00002 0.00001 0.00004 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00004 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00006 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 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 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00018 -0.00007 -0.00024 0.00005 -0.00003 0.00004 -0.00001 0.00000 0.00002 -0.00005 -0.00004 0.00003 0.00003 0.00005 -0.00003 -0.00010 0.00004 0.00011 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 0.00007 -0.00003 -0.00005 -0.00001 0.00022 -0.00003 0.00000 -0.00004 -0.00001 0.00007 0.00000 -0.00002 -0.00013 0.00016 0.00014 -0.00010 -0.00005 -0.00010 0.00000 0.00033 -0.00021 -0.00002 0.00001 0.00025 -0.00002 -0.00008 0.00002 0.00000 -0.00019 -0.00001 0.00023 -0.00022 0.00022 -0.00028 0.00006 0.00000 0.00009 -0.00008 -0.00004 -0.00003 0.00008 0.00003 0.00001 -0.00007 -0.00004 -0.00002 0.00009 -0.00001 0.00002 -0.00005 -0.00005 -0.00008 0.00017 -0.00101 -0.00098 -0.00096 0.00028 0.00036 0.00033 0.00026 0.00034 0.00038 0.00023 0.00031 0.00035 0.00029 0.00037 0.00041 0.00022 0.00041 0.00011 0.00027 0.00046 0.00016 0.00018 0.00036 0.00006 0.00012 0.00034 0.00010 0.00031 0.00015 0.00036 0.00042 0.00074 0.00055 0.00039 0.00072 0.00053 0.00033 0.00065 0.00046 -0.00049 -0.00059 -0.00070 -0.00079 -0.00083 -0.00092 0.00021 0.00013 -0.00001 -0.00010 -0.00006 -0.00019 0.00004 -0.00009 -0.00094 -0.00097 -0.00089 -0.00082 -0.00085 -0.00077 -0.00142 -0.00147 -0.00128 -0.00155 -0.00159 -0.00140 0.00010 0.00002 -0.00005 0.00000 -0.00003 -0.00001 0.00001 0.00008 0.00003 0.00005 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00006 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00010 -0.00002 -0.00005 -0.00005 0.00005 0.00002 0.00004 0.00010 -0.00001 0.00012 0.00000 -0.00001 -0.00019 -0.00009 0.00001 0.00002 0.00004 0.00010 -0.00009 -0.00013 0.00004 -0.00003 0.00005 0.00004 0.00003 0.00006 0.00000 -0.00006 -0.00006 -0.00001 0.00007 0.00003 -0.00001 -0.00002 -0.00007 0.00003 0.00003 -0.00004 -0.00011 0.00002 0.00006 0.00005 0.00003 -0.00003 0.00010 -0.00003 -0.00001 -0.00001 -0.00001 0.00072 0.00070 0.00071 0.00045 0.00051 0.00035 -0.00041 -0.00047 -0.00022 -0.00046 -0.00052 -0.00026 -0.00035 -0.00041 -0.00015 0.00025 0.00026 0.00031 0.00028 0.00029 0.00033 0.00017 0.00019 0.00023 -0.00053 -0.00091 -0.00057 -0.00095 -0.00046 -0.00084 -0.00055 -0.00056 -0.00047 -0.00043 -0.00044 -0.00035 -0.00059 -0.00059 -0.00050 0.00011 -0.00009 0.00010 -0.00011 0.00008 -0.00013 -0.00053 0.00011 -0.00013 0.00052 -0.00022 0.00008 0.00000 0.00030 -0.00097 -0.00100 -0.00102 -0.00124 -0.00127 -0.00129 -0.00272 -0.00268 -0.00266 -0.00244 -0.00240 -0.00237 0.00006 -0.00001 -0.00023 -0.00006 -0.00027 0.00004 -0.00003 0.00012 0.00002 0.00005 0.00002 -0.00003 -0.00005 0.00001 0.00003 0.00007 -0.00001 -0.00009 0.00003 0.00012 0.00002 -0.00001 -0.00003 0.00000 -0.00003 -0.00003 0.00006 -0.00002 -0.00006 -0.00003 0.00032 -0.00005 -0.00005 -0.00009 0.00004 0.00009 0.00005 0.00008 -0.00014 0.00028 0.00013 -0.00011 -0.00024 -0.00019 0.00001 0.00035 -0.00017 0.00008 -0.00008 0.00012 0.00003 -0.00011 0.00007 0.00004 -0.00016 0.00005 0.00023 -0.00028 0.00015 -0.00028 0.00013 0.00003 0.00008 -0.00010 -0.00011 0.00000 0.00011 -0.00002 -0.00010 -0.00004 0.00002 0.00003 0.00013 -0.00003 0.00012 -0.00009 -0.00006 -0.00009 0.00016 -0.00029 -0.00028 -0.00025 0.00074 0.00087 0.00068 -0.00015 -0.00013 0.00017 -0.00023 -0.00020 0.00009 -0.00006 -0.00004 0.00026 0.00047 0.00067 0.00042 0.00055 0.00074 0.00049 0.00035 0.00055 0.00029 -0.00041 -0.00057 -0.00047 -0.00064 -0.00031 -0.00048 -0.00014 0.00018 0.00008 -0.00004 0.00028 0.00018 -0.00026 0.00006 -0.00004 -0.00038 -0.00068 -0.00060 -0.00090 -0.00075 -0.00105 -0.00032 0.00024 -0.00014 0.00042 -0.00027 -0.00011 0.00004 0.00021 -0.00191 -0.00197 -0.00191 -0.00206 -0.00212 -0.00206 -0.00414 -0.00415 -0.00393 -0.00398 -0.00399 -0.00377 2.85228 1.87134 2.78199 1.88381 2.96682 2.90077 2.87851 2.93149 2.08725 2.86425 2.09904 2.08768 2.08918 2.08835 2.08172 2.56364 2.07695 2.57823 2.07758 2.87532 2.87166 2.07082 2.07141 2.08553 2.09540 2.09530 2.08318 2.09499 2.09472 1.89113 1.83147 1.78468 1.90414 1.87730 1.98318 1.90290 1.99687 1.88596 1.93091 1.83210 1.98995 1.89919 1.91868 1.94445 1.87769 1.91060 1.93200 1.93144 1.86519 1.94288 1.93822 1.92031 1.88626 1.89729 1.87703 2.20986 1.97891 2.09441 2.22898 1.98800 2.06620 2.10541 2.18053 1.99722 2.10924 2.14193 2.03180 1.94983 1.93833 1.93982 1.88631 1.88670 1.85936 1.97628 1.92962 1.93127 1.87826 1.88539 1.85824 -2.79596 1.38212 -0.79316 -0.84625 1.34348 -2.87080 0.91872 -1.23567 2.89902 2.96807 0.81368 -1.33482 -1.06525 3.06355 0.91505 2.95384 -1.22675 0.84939 0.97518 3.07777 -1.12928 -1.22590 0.87670 2.95283 2.04488 -1.10034 -2.31564 0.82232 -0.07339 3.06457 0.97553 -1.14499 3.11750 3.10537 0.98485 -1.03585 -1.03996 3.12271 1.10202 2.40173 -0.74109 -1.79284 1.34753 0.27176 -2.87106 -3.13772 0.02702 0.00771 -3.11073 3.14093 0.00650 0.00062 -3.13382 0.00635 2.11382 -2.10264 3.14150 -1.03422 1.03251 -0.04003 2.06915 -2.15964 3.10833 -1.06568 0.98871 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000015 0.007678 0.001411 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.832310e-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 R27 R28 R29 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 3 21 4 22 4 6 7 5 13 8 14 15 16 17 18 10 19 9 20 11 12 23 24 25 26 27 28 29 30 1.5093 0.9903 1.4723 0.9969 1.5701 1.535 1.5233 1.5512 1.1045 1.5157 1.1108 1.1048 1.1056 1.1051 1.1016 1.3566 1.0991 1.3644 1.0994 1.5215 1.5196 1.0958 1.0962 1.1036 1.1089 1.1088 1.1023 1.1086 1.1085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 3 4 1 1 1 4 4 6 2 2 2 3 3 5 4 4 4 8 8 14 3 3 3 16 16 17 3 3 10 5 5 9 8 8 11 7 7 23 9 9 9 25 25 26 9 9 9 28 28 29 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 21 22 4 6 7 6 7 7 3 5 13 5 13 13 8 14 15 14 15 15 16 17 18 17 18 18 10 19 19 9 20 20 11 12 12 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 108.3555 104.9171 102.2579 109.1019 107.5665 113.6259 109.0233 114.4096 108.0528 110.6409 104.9554 114.0079 108.8216 109.9459 111.42 107.5827 109.4495 110.7053 110.6584 106.872 111.312 111.0502 110.0323 108.0707 108.7045 107.5549 126.6127 113.3699 120.0171 127.7024 113.9203 118.3772 120.6299 124.9307 114.4383 120.8571 122.7239 116.4073 111.7182 111.0642 111.1459 108.0768 108.098 106.5261 113.2342 110.5525 110.6588 107.6194 108.0304 106.4601 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 21 21 21 22 22 22 1 1 1 6 6 6 7 7 7 1 1 1 4 4 4 7 7 7 1 1 4 4 6 6 2 2 2 3 3 3 13 13 13 4 4 14 14 15 15 3 3 19 19 5 5 20 20 8 8 8 12 12 12 8 8 8 11 11 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 4 6 7 3 5 13 2 5 13 2 5 13 2 5 13 16 17 18 16 17 18 16 17 18 10 19 10 19 10 19 8 14 15 8 14 15 8 14 15 9 20 9 20 9 20 23 24 23 24 11 12 11 12 25 26 27 25 26 27 28 29 30 28 29 -160.1799 79.206 -45.4304 -48.5289 76.9259 -164.5236 52.6477 -70.7911 166.0921 170.0709 46.6321 -76.4847 -61.0309 175.5303 52.4135 169.2157 -70.3256 48.6426 55.842 176.3006 -64.7311 -70.2589 50.1997 169.168 117.1863 -63.0118 -132.6495 47.1524 -4.1875 175.6144 55.9017 -65.6133 178.6151 177.9265 56.4116 -59.36 -59.5702 178.9148 63.1432 137.6307 -42.4226 -102.6877 77.259 15.6136 -164.4397 -179.76 1.5343 0.4501 -178.2557 179.9779 0.3783 0.0333 -179.5663 0.4733 121.2257 -120.3629 180.1127 -59.1349 59.2766 -2.0562 118.7916 -123.5131 178.3222 -60.8299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:10,11,12,6,7,8,5,9,4,3,2,1/E:(2,3)/CRV:1.3,5.3,6.3,8.3/rA:30OOCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s4;s3;s3;s5;s8;s7;s9;s9;s4;s5;s5;s6;s6;s6;s7;s8;s1;s2;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.772411 0.000000 1.435596 2.422918 0.000000 2.412655 1.430481 1.554441 0.000000 2.989023 2.416160 2.593234 1.541371 0.000000 2.393315 3.796522 1.537149 2.565809 3.044408 0.000000 2.366912 2.836814 1.519048 2.501754 3.902804 2.565612 0.000000 4.344552 2.881716 3.924960 2.524990 1.507040 4.458553 5.024885 0.000000 5.487004 3.882887 4.825919 3.405111 2.565901 5.143489 5.822845 1.346636 0.000000 3.451252 4.109133 2.565072 3.633457 4.991521 2.984188 1.338784 6.126232 6.771562 0.000000 6.787768 4.877919 6.208484 4.714839 3.924247 6.633819 7.111909 2.476358 1.505584 8.091458 0.000000 5.896461 4.615255 4.966158 3.767645 3.141955 4.913303 5.900070 2.530893 1.502502 6.600785 2.527957 0.000000 3.360356 2.042175 2.180052 1.097426 2.166740 2.871878 2.726310 2.759616 3.214955 3.588652 4.505095 3.258278 0.000000 2.672249 2.694029 2.840127 2.179935 1.097082 3.365187 4.217285 2.111807 3.351744 5.388977 4.541873 4.109730 3.078620 0.000000 3.393583 3.373865 2.854592 2.189561 1.093964 2.710268 4.249978 2.136245 2.770487 5.139071 4.227715 2.873739 2.540878 1.755824 0.000000 3.360483 4.142334 2.192693 2.808431 3.330077 1.094874 2.912200 4.543292 4.953169 3.065246 6.438462 4.432309 2.683754 3.935878 2.845578 0.000000 2.695599 4.603732 2.187580 3.523242 4.070928 1.096678 2.794601 5.520806 6.238456 2.862306 7.728540 5.976256 3.849861 4.237188 3.739449 1.779689 0.000000 2.606420 4.136624 2.189673 2.874896 2.766301 1.095265 3.506427 4.199383 4.913900 4.059192 6.399235 4.742294 3.335705 2.911977 2.203762 1.780119 1.736817 0.000000 2.698138 2.546423 2.226981 2.792952 4.248121 3.546587 1.089299 5.182355 6.045912 2.064586 7.194085 6.329187 3.080259 4.478845 4.822419 3.925294 3.814455 4.385121 0.000000 4.598922 2.956082 4.451320 3.080492 2.189821 5.201405 5.482501 1.089595 2.092093 6.691239 2.641087 3.495163 3.494660 2.336411 3.014220 5.430094 6.211456 4.932938 5.452351 0.000000 0.972798 3.666467 1.968094 3.264455 3.861158 2.522906 2.554706 5.270714 6.377940 3.345202 7.716028 6.675981 4.106095 3.527522 4.103169 3.557665 2.402861 2.801269 2.988771 5.555956 0.000000 2.380444 0.972696 2.575330 1.958214 2.586111 3.974877 3.128978 3.182976 4.375141 4.464893 5.336337 5.237446 2.844890 2.444493 3.582925 4.542462 4.680134 4.179598 2.783955 3.040721 3.280310 0.000000 4.295163 4.702105 3.532391 4.470687 5.913960 4.069145 2.103043 6.952030 7.573195 1.085219 8.816008 7.426749 4.358491 6.308508 6.144221 4.104859 3.891032 5.141252 2.361138 7.452889 4.150344 5.071046 0.000000 3.824926 4.790516 2.865810 4.022428 5.195572 2.687077 2.129200 6.405909 6.956331 1.082978 8.349432 6.585472 3.904939 5.635659 5.112387 2.592887 2.364319 3.755777 3.057294 7.094192 3.610942 5.153264 1.851265 0.000000 6.810999 4.811713 6.427540 4.920773 4.113377 7.031267 7.325280 2.609374 2.173616 8.416251 1.095084 3.483858 4.900554 4.514507 4.621185 6.986127 8.107453 6.775814 7.276941 2.301432 7.768217 5.127364 9.110560 8.777944 0.000000 7.302156 5.139829 6.580553 5.060938 4.563284 7.062701 7.291841 3.188236 2.146520 8.189269 1.094954 2.791720 4.651647 5.299519 4.892335 6.752162 8.154548 6.975008 7.319623 3.389894 8.227349 5.735381 8.819970 8.481849 1.767728 0.000000 7.513464 5.837531 6.954049 5.530379 4.555827 7.197011 7.959762 3.194508 2.145911 8.901759 1.094969 2.790064 5.328836 5.119159 4.656165 6.966161 8.283095 6.841185 8.127915 3.407394 8.413242 6.246785 9.679294 9.064856 1.767556 1.777644 0.000000 5.201729 4.325177 4.179032 3.218815 2.745537 3.929550 5.137929 2.708605 2.176195 5.743633 3.486281 1.093192 2.693464 3.762158 2.245172 3.379318 4.963728 3.802797 5.709065 3.787410 5.895423 4.939874 6.624977 5.626669 4.331508 3.781152 3.809614 0.000000 6.656310 5.596639 5.802266 4.697542 3.846756 5.555526 6.837945 3.220226 2.142624 7.503041 2.813491 1.094823 4.274688 4.690846 3.386544 5.066955 6.580313 5.222636 7.328500 4.111756 7.400571 6.138431 8.371846 7.389079 3.810561 3.192688 2.631590 1.767336 0.000000 6.501602 4.927642 5.436278 4.211134 3.921768 5.471389 6.133034 3.248601 2.142577 6.729243 2.763457 1.095161 3.468882 4.950970 3.774883 4.857907 6.510642 5.483564 6.499481 4.121580 7.277336 5.681452 7.444587 6.750374 3.775391 2.578154 3.112042 1.761184 1.776578 0.000000 1.7354603 0.4280340 0.4111962 -9.89359 -9.89126 -9.88965 -9.88417 -9.88021 -9.87598 -9.87410 -0.95934 -0.92806 -0.73661 -0.72609 -0.68632 -0.65741 -0.62054 -0.61557 -0.57527 -0.53964 -0.50963 -0.46030 -0.45600 -0.43494 -0.41479 -0.40920 -0.39384 -0.38633 -0.37914 -0.37393 -0.36611 -0.35371 -0.34028 -0.33702 -0.32614 -0.31425 -0.31284 -0.29445 -0.29008 -0.27845 -0.26094 -0.24656 -0.22089 -0.21084 -0.19043 -0.02798 0.00419 0.04672 0.07950 0.08794 0.09270 0.11351 0.11673 0.12440 0.12617 0.13170 0.13958 0.14110 0.15093 0.15881 0.16250 0.17157 0.17406 0.18274 0.19072 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0.00617 -0.03997 0.05719 0.07413 0.07804 0.03381 0.00225 -0.02416 0.00012 0.00514 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 H 1S 2S 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 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1.09828 1.15271 1.22089 0.30819 0.40767 0.43633 1.13226 0.85953 0.94136 0.90204 1.33778 0.97547 1.15856 0.51918 0.20289 0.39928 1.17443 0.81388 0.74942 0.48992 0.90444 0.77913 0.84659 0.09401 -0.01754 -0.03640 1.17444 0.81398 0.74380 0.55140 0.88111 0.80086 0.87110 0.01004 0.09791 0.14415 1.17422 0.81410 0.72515 0.64931 0.87336 0.93409 0.89269 0.08164 0.28957 0.15518 1.17419 0.81426 0.72279 0.72346 0.92722 0.90062 0.90841 0.22939 0.18986 0.24568 1.17446 0.81399 0.76179 0.44225 0.82572 0.91540 0.84980 0.10007 0.11560 0.09773 1.17440 0.81401 0.74867 0.48667 0.87623 0.92822 0.79777 0.09209 0.15798 0.21514 1.17444 0.81409 0.75695 0.34713 0.88882 0.89249 0.78328 -0.04866 -0.17730 0.17374 1.17441 0.81422 0.75407 0.58448 0.85060 0.90318 0.87866 0.21012 0.17092 0.24975 1.17419 0.81429 0.72773 0.71102 0.89394 0.92755 0.91940 0.16655 0.24323 0.21223 1.17417 0.81427 0.72553 0.71646 0.93216 0.88888 0.92587 0.24499 0.16611 0.22327 0.52061 0.21495 0.51529 0.23695 0.51911 0.25945 0.51290 0.26272 0.51420 0.27168 0.51287 0.23138 0.51490 0.22574 0.52231 0.25801 0.49347 0.15551 0.49181 0.16343 0.51707 0.26447 0.52066 0.25134 0.51507 0.25189 0.51311 0.26914 0.51315 0.27328 0.51727 0.25240 0.51292 0.26307 0.51242 0.26248 -1.0509 1.5889 1.6615 2.5278 -66.7850 -72.6083 -77.0349 0.0520 -2.7159 -1.0720 5.3577 -0.4655 -4.8921 0.0520 -2.7159 -1.0720 -24.1440 -21.7517 0.5474 -1.4047 0.0652 0.8291 -12.7881 0.7760 0.9484 -1.2951 -2921.0486 -519.3227 -414.7489 23.7525 -9.7280 -2.2729 -3.3935 4.1265 -10.7802 -575.3015 -530.9277 -169.6350 -5.0243 6.1893 15.1359 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 0 152.1058 AuxInfo=1/0/N:10,11,12,6,7,8,5,9,4,3,2,1/E:(2,3)/CRV:1.3,5.3,6.3,8.3/rA:30OOCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s4;s3;s3;s5;s8;s7;s9;s9;s4;s5;s5;s6;s6;s6;s7;s8;s1;s2;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.671546 0.000000 1.509333 2.462851 0.000000 2.397840 1.472288 1.570117 0.000000 3.027710 2.486776 2.617907 1.551216 0.000000 2.480056 3.846199 1.535002 2.598708 3.030035 0.000000 2.446668 2.906112 1.523254 2.518873 3.927900 2.570815 0.000000 4.339047 2.931458 3.952219 2.533931 1.515672 4.477209 5.051112 0.000000 5.576258 4.269680 5.105393 3.749744 2.586153 5.356609 6.231835 1.364389 0.000000 3.529903 4.230439 2.573994 3.697049 5.026918 2.984073 1.356580 6.187675 7.268075 0.000000 6.839096 5.142976 6.409799 4.937598 3.961753 6.805574 7.402552 2.508345 1.521489 8.472188 0.000000 6.109829 5.336728 5.550016 4.468334 3.161773 5.370163 6.788685 2.558337 1.519607 7.660143 2.556795 0.000000 3.363106 2.055944 2.191852 1.104515 2.189789 2.973792 2.683452 2.782602 3.789277 3.635043 4.867438 4.473642 0.000000 2.636053 2.757241 2.806516 2.163569 1.110754 3.234972 4.221151 2.172901 3.203201 5.373620 4.513005 3.722652 3.085635 0.000000 3.495982 3.434730 2.856968 2.183587 1.104770 2.679277 4.217607 2.167780 2.755205 5.097929 4.260135 2.768205 2.541049 1.779494 0.000000 3.448118 4.221401 2.193648 2.837434 3.256041 1.105570 2.933550 4.519504 5.222693 3.115215 6.638998 5.109057 2.802232 3.769323 2.691643 0.000000 2.827046 4.647238 2.189995 3.557206 4.087132 1.105101 2.777985 5.558251 6.451279 2.793168 7.906420 6.411046 3.926553 4.149377 3.746347 1.789272 0.000000 2.635293 4.138544 2.174436 2.886017 2.737038 1.101583 3.503722 4.207495 4.971389 4.056716 6.473622 4.829602 3.447582 2.716895 2.232059 1.793568 1.780195 0.000000 2.757151 2.500976 2.203737 2.700042 4.206457 3.537034 1.099080 5.107072 6.364781 2.130739 7.377486 7.142131 2.863592 4.475242 4.731849 3.905333 3.825697 4.358536 0.000000 4.471369 2.522194 4.214733 2.709836 2.203902 5.055153 5.103433 1.099389 2.120385 6.328805 2.683954 3.535384 2.959729 2.677867 3.099717 5.174059 6.095248 4.920087 4.920814 0.000000 0.990278 3.452727 2.049417 3.254676 3.991031 2.806310 2.505832 5.324137 6.555474 3.329380 7.826494 7.036787 4.110240 3.588114 4.362927 3.825085 2.761877 3.094120 2.859733 5.435004 0.000000 2.100215 0.996902 2.481967 1.979164 2.753454 3.887545 3.036331 3.399493 4.762862 4.390243 5.688102 5.770581 2.846753 2.614709 3.717364 4.499236 4.563933 4.070121 2.646642 3.032713 2.841284 0.000000 4.398457 4.845242 3.559900 4.540835 5.964964 4.079535 2.136847 7.023178 8.121647 1.095839 9.238196 8.595943 4.377627 6.333055 6.105426 4.149439 3.838276 5.151520 2.468494 7.051630 4.108544 5.030715 0.000000 3.892466 4.928780 2.873526 4.112523 5.228484 2.679901 2.156299 6.486182 7.452222 1.096160 8.749195 7.626677 4.036608 5.577345 5.069940 2.674209 2.244463 3.746343 3.123364 6.798519 3.670114 5.076870 1.863038 0.000000 6.769088 4.774920 6.423568 4.885582 4.142765 7.056702 7.285077 2.629244 2.185316 8.424455 1.103616 3.514003 4.837336 4.645705 4.685594 6.968706 8.146167 6.822498 7.097285 2.330221 7.744387 5.327537 9.109331 8.834684 0.000000 7.551546 5.772085 6.934602 5.465125 4.620752 7.244294 7.827975 3.247725 2.181104 8.793247 1.108850 2.830507 5.180865 5.329172 4.765540 6.914448 8.347129 6.992954 7.833206 3.467043 8.524903 6.434129 9.517735 9.030664 1.790797 0.000000 7.460297 5.959903 7.177717 5.767924 4.617699 7.500819 8.274850 3.243747 2.182093 9.372140 1.108798 2.832820 5.822347 4.976180 4.867962 7.399492 8.584986 7.034676 8.271480 3.459060 8.449404 6.383182 10.181156 9.613113 1.790995 1.777202 0.000000 5.482351 5.150944 4.894353 4.066378 2.761466 4.489903 6.200434 2.738005 2.201361 6.987021 3.525114 1.102338 4.152918 3.277013 2.048313 4.241897 5.480774 3.877947 6.694199 3.828178 6.350953 5.507555 7.977431 6.844649 4.369214 3.840684 3.856483 0.000000 6.747164 6.116646 6.371302 5.338718 3.904364 6.154975 7.692024 3.268582 2.172817 8.600785 2.835035 1.108631 5.472859 4.217099 3.559801 5.993343 7.155057 5.473187 8.037460 4.165197 7.670118 6.438440 9.565188 8.548293 3.842289 3.207012 2.660494 1.784389 0.000000 6.896573 5.968581 6.146680 5.052946 3.949146 5.895317 7.258178 3.294651 2.174073 8.017439 2.806467 1.108510 4.825147 4.668444 3.467227 5.438293 6.924899 5.474847 7.630144 4.187101 7.803946 6.525917 8.905320 7.941695 3.821701 2.626479 3.162382 1.788962 1.776030 0.000000 1.8107695 0.3905535 0.3664719 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= 155 155 155 155 155 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 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= 5886 NPrTT= 29226 LenC2= 5467 LenP2D= 18359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.59D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.195309700522 -541.297639320047 -0.102329619525 -541.517475266984 -0.219835946936 -541.527650699813 -0.010175432829 -541.530789762212 -0.003139062400 -541.531002410141 -0.000212647929 -541.531022769221 -0.000020359080 -541.531024374012 -0.000001604791 -541.531227709987 -0.000203335975 -541.531228009527 -0.000000299540 -541.531227985217 0.000000024311 -541.531228068277 -0.000000083060 -541.531228071463 -0.000000003186 -541.531228071788 -0.000000000325 -541.531228071831 -0.000000000043 -541.531228071830 0.000000000001 -541.531228072 16 5.394076154216e+02 -2.735905846625e+03 9.184626381205e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017051. IVT= 93802 IEndB= 93802 NGot= 2818572288 MDV= 2743490106 LenX= 2743490106 LenY= 2743465329 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.13451505e-01 6.25108408e-01 6.53696045e-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 26 27 28 29 30 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013103733 -0.033165126 0.010864950 0.005352216 -0.006092388 -0.027345933 -0.002205697 0.028573483 -0.007654189 -0.001093368 0.002873064 0.016951137 0.006687037 0.004700499 0.001912221 0.000721525 0.003050264 -0.002718132 0.004770795 -0.004586837 -0.001203513 -0.006497138 -0.009133189 0.004868779 0.005410611 0.001177053 -0.003399657 -0.007375660 0.009740380 -0.000808942 -0.000829910 -0.002838605 0.000126681 -0.005642661 -0.000679466 0.002499922 -0.001106587 0.001680721 -0.003925262 -0.007020803 -0.003550194 0.003249011 -0.002005556 0.007237728 0.002965822 0.001437979 0.006428558 -0.001869738 -0.007832137 0.002360931 -0.001931954 0.005956230 -0.003094172 0.001438782 0.006846537 -0.007474397 -0.000318182 0.003026019 -0.005522314 -0.002365857 -0.013736790 -0.001591409 0.005184457 -0.006113749 -0.013105005 0.009934867 -0.005515574 0.000922479 -0.004992186 -0.001094837 0.008834502 0.003582355 -0.000638745 -0.005700903 0.000406351 0.004055776 0.003425597 -0.007208623 0.008004860 0.004032231 0.002228199 -0.006127176 0.001710169 0.002732409 0.006332633 0.005556898 0.003127168 0.003130435 0.004229449 -0.006330940 0.033165126 0.007775109 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -541.544104332403 -541.544121699347 -0.000017366944 -541.544121608757 0.000000090590 -541.544121777868 -0.000000169111 -541.544121782633 -0.000000004766 -541.544121785077 -0.000000002444 -541.544121785173 -0.000000000096 -541.544121785178 -0.000000000005 -541.544121785 8 5.387248135201e+02 -2.705027429944e+03 9.034684810503e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017051. IVT= 93802 IEndB= 93802 NGot= 2818572288 MDV= 2743490106 LenX= 2743490106 LenY= 2743465329 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= 12246 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.771677 -18.743357 -9.969418 -9.946431 -9.910117 -9.905070 -9.896924 -9.893864 -9.888124 -9.882008 -9.877575 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0.943364 0.956621 0.974752 1.005126 1.019068 1.044849 1.051707 1.068192 1.080208 1.086200 1.103264 1.121261 1.136473 1.139895 1.149624 1.154020 1.196013 1.237081 1.259418 1.311337 1.341920 1.366850 1.430234 1.493686 1.682682 1.725214 22.381900 22.452283 22.542776 22.607764 22.617631 22.639620 22.660336 22.684440 22.689736 22.768386 41.503711 41.529488 29.118625 29.118292 15.960367 15.959610 15.955136 15.956479 15.957997 15.955430 15.955995 15.956288 15.956503 15.955718 2.400113 2.616108 1.606315 1.472596 1.510084 1.507282 1.353211 1.491344 1.506332 1.521209 1.487666 1.225503 1.324558 1.411461 1.167649 1.190381 1.280510 1.306044 1.093313 1.084180 1.279828 1.190958 1.267097 1.002791 1.367614 1.250017 1.116713 1.496168 1.709722 1.501558 1.758707 1.701642 1.943594 2.133587 1.280112 1.478107 1.399811 1.477946 1.670153 1.192015 1.216570 1.707312 1.134929 1.070223 1.219298 1.208474 1.125333 1.129979 1.180603 1.119500 1.191084 1.220288 1.157545 1.308651 1.396059 1.251563 1.209421 1.234460 1.052276 1.340261 1.257579 1.339378 1.807432 1.663010 1.368564 1.661658 1.322450 1.543871 1.383431 1.588291 1.525246 1.493328 1.198683 1.958246 1.745188 2.435257 1.815095 1.614926 2.101778 1.903461 1.771067 1.581358 1.782148 1.720842 1.861366 2.262918 1.764036 2.140301 2.327217 2.001845 1.869042 2.035304 2.985929 2.730354 2.479090 2.364506 1.884987 2.471675 2.397117 2.856554 2.485354 3.005584 2.865319 3.030727 3.055725 3.012942 3.066468 3.029141 3.008560 2.953598 2.722321 2.619164 2.814630 2.790309 2.659337 2.699520 2.657877 2.745572 2.653039 2.731249 2.712655 2.645387 2.732619 2.658986 2.724635 2.685189 2.666396 2.885618 2.929318 3.149197 4.945567 4.857083 57.407017 57.404350 57.410314 57.403696 57.386160 57.394198 57.397654 57.391442 57.387161 57.393727 105.849228 105.848859 5.387248135201D+02 PT1656.800S 2017-08-31T23:10:54.000+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 26 27 28 29 30 O O C C C C C C C C C C H H H H H H H H H H H H H 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137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.77168 -18.74336 -9.96942 -9.94643 -9.91012 -9.90507 -9.89692 -9.89386 -9.88812 -9.88201 -9.87757 -9.87711 -0.94148 -0.90781 -0.73535 -0.72326 -0.68461 -0.65572 -0.61402 -0.61075 -0.57331 -0.52877 -0.51068 -0.45905 -0.45110 -0.42802 -0.41081 -0.40299 -0.38921 -0.38509 -0.37346 -0.36988 -0.35783 -0.34969 -0.34049 -0.32971 -0.32454 -0.31561 -0.31320 -0.30163 -0.29020 -0.28125 -0.26078 -0.24870 -0.23044 -0.21154 -0.18814 -0.04408 0.00229 0.04357 0.07472 0.08696 0.10026 0.10586 0.11395 0.11856 0.12514 0.12791 0.13408 0.13883 0.14911 0.15413 0.15750 0.16194 0.16435 0.17629 0.18090 0.19146 0.19590 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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 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 H 1S|2S|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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13237 0.85947 0.94127 0.93267 1.07730 1.17903 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0.50995 0.23619 0.50986 0.22220 0.51285 0.23258 0.48451 0.16351 0.47558 0.17403 0.51200 0.27105 0.51409 0.26456 0.51149 0.25472 0.50802 0.27924 0.50797 0.27996 0.51376 0.26237 0.50733 0.27223 0.50793 0.27501 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 C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.495984 -0.452483 0.193167 -0.090608 -0.507109 -0.802589 -0.120171 -0.288831 0.360648 -0.567059 -0.786837 -0.796644 0.242567 0.229124 0.211733 0.222207 0.211848 0.253865 0.267944 0.254565 0.351981 0.350393 0.216950 0.221348 0.233787 0.212743 0.212070 0.223872 0.220441 0.217058 0.00000 -6.93594094e-01 7.27155796e-01 4.62922614e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7629 1.8482 1.1766 2.8122 -63.7019 -74.1446 -77.4347 1.1856 -1.5428 -1.2961 8.0585 -2.3842 -5.6743 1.1856 -1.5428 -1.2961 -28.0358 -14.4268 -2.5570 -7.9140 -1.7525 0.0343 -7.6221 -1.1581 3.4225 2.4862 -3234.1034 -521.8598 -396.2012 -34.6129 -2.7033 -50.3993 -66.8085 -13.0298 -53.0222 -632.9420 -594.8497 -161.8773 -22.8076 -16.3363 -7.1456 0 -541.5441218 8.835E-9 2.905E-5 5.9913243,-1.7726085,-4.2187158,0.8814564,-1.1470607,-0.9636011 C01 [X(C10H18O2)] -0.6935941 0.7271558 0.4629226 @ 0.000029425 0.000030945 0.000004145 -0.000014900 0.000067070 0.000099870 0.000046402 -0.000025595 -0.000026163 -0.000100242 -0.000112767 -0.000049459 0.000007806 0.000043146 0.000020077 0.000002330 0.000045238 -0.000021870 0.000027673 -0.000019937 0.000024092 0.000057179 0.000019915 -0.000015585 -0.000066379 -0.000014133 -0.000007067 -0.000051358 0.000013034 0.000008931 0.000046248 -0.000000709 -0.000026253 0.000031754 -0.000001008 0.000016373 0.000019035 0.000018890 0.000004287 -0.000000140 0.000011951 0.000011022 0.000006635 -0.000009010 0.000016578 -0.000003442 -0.000008811 -0.000008556 0.000004170 -0.000001691 0.000003504 -0.000010267 -0.000001871 0.000001157 -0.000005095 0.000003654 -0.000020803 -0.000008052 -0.000018862 0.000017718 -0.000014136 -0.000016437 -0.000018720 0.000017331 -0.000010949 -0.000030974 0.000014169 -0.000018141 -0.000015176 0.000011097 -0.000007515 -0.000021229 -0.000000090 -0.000004452 0.000018146 -0.000010861 -0.000003092 0.000006676 -0.000004918 0.000007450 0.000010694 -0.000017415 0.000016352 -0.000012635 -0.000016260 0.000007321 0.000013723 0.000002300 -0.000009986 -0.000002502 152.1058 AuxInfo=1/0/N:10,11,12,6,7,8,5,9,4,3,2,1/E:(2,3)/CRV:1.3,5.3,6.3,8.3/rA:30OOCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s4;s3;s3;s5;s8;s7;s9;s9;s4;s5;s5;s6;s6;s6;s7;s8;s1;s2;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000155077 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:10,11,12,6,7,8,5,9,4,3,2,1/E:(2,3)/CRV:1.3,5.3,6.3,8.3/rA:30OOCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s4;s3;s3;s5;s8;s7;s9;s9;s4;s5;s5;s6;s6;s6;s7;s8;s1;s2;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32557.inp" -scrdir="/scratch/" chk=000155077-Freq.chk nprocshared=8 mem=21GB #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 000155077 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000229 0.000063 0.058597 0.012101 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.131511e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 721.2900215446 156 360 156 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 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 0 152.1058 AuxInfo=1/0/N:10,11,12,6,7,8,5,9,4,3,2,1/E:(2,3)/CRV:1.3,5.3,6.3,8.3/rA:30OOCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s4;s3;s3;s5;s8;s7;s9;s9;s4;s5;s5;s6;s6;s6;s7;s8;s1;s2;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.671546 0.000000 1.509333 2.462851 0.000000 2.397841 1.472288 1.570117 0.000000 3.027711 2.486776 2.617908 1.551216 0.000000 2.480057 3.846198 1.535002 2.598707 3.030035 0.000000 2.446667 2.906111 1.523254 2.518873 3.927900 2.570815 0.000000 4.339047 2.931458 3.952219 2.533930 1.515671 4.477208 5.051112 0.000000 5.576258 4.269680 5.105393 3.749743 2.586153 5.356608 6.231834 1.364389 0.000000 3.529903 4.230438 2.573994 3.697049 5.026918 2.984073 1.356580 6.187674 7.268074 0.000000 6.839096 5.142976 6.409799 4.937598 3.961752 6.805573 7.402552 2.508345 1.521489 8.472188 0.000000 6.109830 5.336728 5.550017 4.468334 3.161773 5.370164 6.788685 2.558338 1.519607 7.660143 2.556794 0.000000 3.363106 2.055944 2.191852 1.104514 2.189788 2.973791 2.683452 2.782601 3.789276 3.635044 4.867438 4.473642 0.000000 2.636052 2.757241 2.806516 2.163569 1.110755 3.234971 4.221151 2.172902 3.203202 5.373619 4.513005 3.722652 3.085635 0.000000 3.495983 3.434729 2.856969 2.183586 1.104769 2.679277 4.217607 2.167780 2.755205 5.097929 4.260135 2.768206 2.541048 1.779494 0.000000 3.448118 4.221401 2.193648 2.837434 3.256041 1.105570 2.933550 4.519504 5.222694 3.115214 6.638998 5.109058 2.802231 3.769323 2.691644 0.000000 2.827046 4.647238 2.189995 3.557207 4.087132 1.105101 2.777986 5.558250 6.451278 2.793169 7.906419 6.411046 3.926553 4.149376 3.746347 1.789272 0.000000 2.635293 4.138543 2.174436 2.886017 2.737038 1.101583 3.503722 4.207495 4.971389 4.056716 6.473622 4.829602 3.447582 2.716894 2.232059 1.793568 1.780194 0.000000 2.757151 2.500975 2.203736 2.700041 4.206457 3.537033 1.099080 5.107071 6.364780 2.130739 7.377485 7.142130 2.863592 4.475241 4.731848 3.905332 3.825697 4.358535 0.000000 4.471369 2.522194 4.214734 2.709835 2.203902 5.055153 5.103433 1.099388 2.120385 6.328805 2.683954 3.535384 2.959729 2.677868 3.099717 5.174060 6.095248 4.920087 4.920814 0.000000 0.990277 3.452727 2.049417 3.254676 3.991032 2.806310 2.505831 5.324137 6.555474 3.329379 7.826494 7.036787 4.110240 3.588114 4.362927 3.825085 2.761877 3.094120 2.859733 5.435005 0.000000 2.100215 0.996902 2.481967 1.979165 2.753455 3.887544 3.036330 3.399493 4.762862 4.390242 5.688102 5.770581 2.846753 2.614709 3.717363 4.499236 4.563932 4.070121 2.646641 3.032714 2.841284 0.000000 4.398457 4.845242 3.559900 4.540836 5.964964 4.079535 2.136848 7.023178 8.121647 1.095840 9.238197 8.595944 4.377628 6.333056 6.105426 4.149439 3.838277 5.151520 2.468494 7.051630 4.108544 5.030715 0.000000 3.892466 4.928779 2.873526 4.112523 5.228484 2.679901 2.156299 6.486181 7.452222 1.096160 8.749195 7.626678 4.036608 5.577345 5.069940 2.674208 2.244464 3.746343 3.123363 6.798519 3.670113 5.076870 1.863038 0.000000 6.769089 4.774920 6.423568 4.885582 4.142765 7.056702 7.285078 2.629244 2.185316 8.424456 1.103616 3.514002 4.837336 4.645705 4.685594 6.968707 8.146167 6.822498 7.097285 2.330221 7.744387 5.327538 9.109332 8.834684 0.000000 7.551546 5.772084 6.934603 5.465125 4.620751 7.244294 7.827975 3.247725 2.181104 8.793247 1.108849 2.830506 5.180865 5.329172 4.765540 6.914448 8.347128 6.992953 7.833205 3.467043 8.524903 6.434129 9.517736 9.030664 1.790796 0.000000 7.460298 5.959903 7.177718 5.767924 4.617699 7.500819 8.274850 3.243747 2.182093 9.372140 1.108799 2.832820 5.822347 4.976181 4.867962 7.399493 8.584985 7.034675 8.271480 3.459061 8.449404 6.383183 10.181157 9.613114 1.790995 1.777202 0.000000 5.482351 5.150944 4.894354 4.066378 2.761466 4.489903 6.200435 2.738005 2.201362 6.987022 3.525114 1.102338 4.152918 3.277014 2.048313 4.241898 5.480774 3.877947 6.694199 3.828178 6.350953 5.507555 7.977432 6.844650 4.369214 3.840684 3.856483 0.000000 6.747164 6.116646 6.371302 5.338718 3.904363 6.154974 7.692024 3.268583 2.172818 8.600785 2.835035 1.108631 5.472858 4.217100 3.559800 5.993343 7.155056 5.473186 8.037459 4.165197 7.670118 6.438440 9.565189 8.548293 3.842289 3.207013 2.660494 1.784388 0.000000 6.896574 5.968581 6.146681 5.052945 3.949145 5.895317 7.258178 3.294652 2.174073 8.017439 2.806466 1.108510 4.825147 4.668444 3.467228 5.438294 6.924899 5.474847 7.630143 4.187101 7.803946 6.525917 8.905320 7.941696 3.821701 2.626478 3.162381 1.788962 1.776031 0.000000 C10H18O2 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 0 152.1058 AuxInfo=1/0/N:10,11,12,6,7,8,5,9,4,3,2,1/E:(2,3)/CRV:1.3,5.3,6.3,8.3/rA:30OOCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s4;s3;s3;s5;s8;s7;s9;s9;s4;s5;s5;s6;s6;s6;s7;s8;s1;s2;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8107699 0.3905535 0.3664720 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= 5886 NPrTT= 29226 LenC2= 5467 LenP2D= 18359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.59D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.231166568755 -541.322522198107 -0.091355629352 -541.527152154666 -0.204629956558 -541.538925509705 -0.011773355039 -541.543927473357 -0.005001963652 -541.544125808731 -0.000198335374 -541.544146309958 -0.000020501227 -541.544148819412 -0.000002509454 -541.544165533924 -0.000016714513 -541.544165661489 -0.000000127565 -541.544165658853 0.000000002636 -541.544165730179 -0.000000071327 -541.544165734633 -0.000000004453 -541.544165734813 -0.000000000180 -541.544165734832 -0.000000000019 -541.544165734817 0.000000000015 -541.544165735 16 5.387245969619e+02 -2.705027027322e+03 9.034682430810e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017315. IVT= 94066 IEndB= 94066 NGot= 2818572288 MDV= 2743489842 LenX= 2743489842 LenY= 2743465065 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= 12246 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= 2818571828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931999. 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= 12246 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= 5.51D-15 1.08D-09 XBig12= 1.91D+02 8.32D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 4.93D+01 2.10D+00. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 8.88D-02 2.59D-02. 90 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 1.87D-05 3.92D-04. 39 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 2.04D-09 5.64D-06. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 1.09D-13 2.93D-08. 1 vectors produced by pass 6 Test12= 5.51D-15 1.08D-09 XBig12= 1.16D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 403 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.275 0.280 106.050 4.259 -3.485 93.061 231.808 2.610 177.978 7.763 -16.275 162.796 (Enter /mnt/data/applications/G09/g09/l716.exe) PT899.300S 2017-08-31T23:14:49.000+02:00 -18.77167 -18.74336 -9.96942 -9.94643 -9.91012 -9.90508 -9.89694 -9.89386 -9.88813 -9.88201 -9.87758 -9.87713 -0.94149 -0.90781 -0.73535 -0.72326 -0.68461 -0.65572 -0.61402 -0.61075 -0.57331 -0.52877 -0.51068 -0.45905 -0.45110 -0.42802 -0.41082 -0.40299 -0.38921 -0.38509 -0.37347 -0.36988 -0.35783 -0.34969 -0.34049 -0.32971 -0.32454 -0.31561 -0.31320 -0.30163 -0.29020 -0.28125 -0.26078 -0.24870 -0.23044 -0.21154 -0.18815 -0.04408 0.00228 0.04357 0.07472 0.08696 0.10026 0.10586 0.11394 0.11856 0.12514 0.12791 0.13408 0.13882 0.14911 0.15413 0.15750 0.16193 0.16435 0.17630 0.18090 0.19146 0.19590 0.19837 0.21903 0.22281 0.22561 0.23790 0.24655 0.25329 0.26150 0.27096 0.27312 0.28941 0.30156 0.31769 0.32776 0.33828 0.34089 0.35700 0.37234 0.38025 0.38535 0.39127 0.40019 0.40750 0.42110 0.43932 0.44587 0.46165 0.47855 0.48467 0.48714 0.50793 0.51345 0.52477 0.54344 0.54611 0.61825 0.63009 0.64710 0.67510 0.68749 0.75547 0.77263 0.80289 0.82268 0.86623 0.87295 0.87843 0.91793 0.92885 0.94336 0.95663 0.97476 1.00512 1.01906 1.04486 1.05170 1.06819 1.08020 1.08620 1.10326 1.12127 1.13647 1.13989 1.14961 1.15402 1.19601 1.23707 1.25940 1.31133 1.34193 1.36684 1.43025 1.49368 1.68268 1.72520 22.38189 22.45227 22.54277 22.60776 22.61762 22.63962 22.66033 22.68444 22.68973 22.76837 41.50371 41.52949 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 C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.496003 -0.452496 0.193356 -0.090823 -0.506967 -0.802749 -0.120239 -0.288863 0.360632 -0.567102 -0.786808 -0.796612 0.242650 0.229125 0.211704 0.222240 0.211871 0.253883 0.267984 0.254556 0.351980 0.350401 0.216965 0.221376 0.233768 0.212739 0.212071 0.223869 0.220443 0.217050 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.144023 -0.102095 0.193356 0.151827 -0.066138 -0.114756 0.147744 -0.034307 0.360632 -0.128761 -0.128230 -0.135250 0.00000 -6.58572974e-01 8.84878396e-01 8.53435638e-02 1.58275142e+02 2.80382145e-01 1.06049635e+02 4.25931961e+00 -3.48526761e+00 9.30614804e+01 -8.0657 -0.0007 -0.0006 0.0003 5.0277 10.4670 26.2259 50.3745 78.4895 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 26.1909 50.3666 78.4589 89.6687 102.4505 109.9082 172.7658 200.9783 230.0492 246.2917 278.5348 283.9012 299.7080 317.4755 326.9714 361.9760 380.7688 405.5319 436.2839 446.6462 499.0884 520.8722 542.1405 603.7194 691.9504 726.0821 784.7884 844.3737 855.3008 870.4757 917.7213 946.4931 948.3878 972.2034 1001.0630 1006.0661 1030.5004 1032.6121 1050.6026 1076.2999 1081.3137 1104.4543 1127.3738 1158.0682 1210.6044 1231.0258 1238.4281 1280.3653 1292.6778 1301.2382 1327.6388 1358.4033 1375.9896 1387.3899 1388.5368 1397.7340 1421.7937 1448.2138 1456.0809 1465.7332 1469.2431 1471.9703 1475.1307 1488.9550 1649.1277 1695.1118 2954.7088 2961.0648 2962.9895 2988.3197 3024.2754 3028.5097 3036.7124 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