Gaussian 09 GINC-KIMIK2025 CBGUSER 000170013 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 250.20899999999983 0 1 AuxInfo=1/0/N:18,16,17,13,14,15,11,12,10,6,8,7,9,5,2,3,4,1/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1,17.1/rA:31SOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s1;s7s9;s7;s9;s11s12;s8;s8;s14;s15;s16s17;s6;s6;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9531.inp" -scrdir="/scratch/" chk=000170013.chk nprocshared=4 mem=7GB #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 000170013 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 2 3 4 9 31 6 7 21 8 19 20 10 11 14 15 10 12 22 13 23 13 24 25 16 26 17 27 18 28 18 29 30 1.6351 1.4558 1.4547 1.7458 0.9861 1.4469 1.384 1.0144 1.4914 1.0977 1.0978 1.4083 1.4084 1.3949 1.3949 1.3949 1.395 1.088 1.3949 1.0867 1.3949 1.0863 1.0862 1.3949 1.0868 1.3949 1.0869 1.3947 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 2 2 2 3 3 4 1 6 6 7 5 5 5 8 8 19 5 5 10 6 6 14 1 1 10 7 7 9 7 7 13 9 9 13 11 11 12 8 8 16 8 8 17 14 14 18 15 15 18 16 16 17 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 9 4 9 9 31 7 21 21 8 19 20 19 20 20 10 11 11 14 15 15 10 12 12 9 22 22 13 23 23 13 24 24 12 25 25 16 26 26 17 27 27 18 28 28 18 29 29 17 30 30 106.9358 108.0752 105.2324 120.6531 108.0039 106.9567 115.3789 123.6089 118.9243 117.465 110.9752 110.3732 110.5051 109.297 108.8759 106.7048 120.9483 120.9129 118.1389 119.9882 120.0141 119.9977 120.0235 119.9778 119.9987 120.9299 118.7087 120.3595 120.9314 121.6316 117.4368 120.0024 121.2834 118.7127 119.9988 120.0248 119.9763 119.9979 120.729 119.273 119.9959 120.7312 119.2727 120.0033 120.0027 119.994 120.003 120.0099 119.9871 120.0021 120.0009 119.9969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D66 D67 D68 D69 D70 D71 D72 D73 3 4 9 2 2 3 3 4 4 7 7 7 21 21 21 6 6 21 21 5 5 19 19 20 20 5 5 11 11 5 5 10 10 6 6 15 15 6 6 14 14 1 1 12 12 1 1 10 10 7 7 23 23 9 9 24 24 8 8 26 26 8 8 27 27 14 14 28 28 15 15 29 29 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 2 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 31 31 31 10 12 10 12 10 12 8 19 20 8 19 20 10 11 10 11 14 15 14 15 14 15 9 22 9 22 13 23 13 23 16 26 16 26 17 27 17 27 7 22 7 22 13 24 13 24 12 25 12 25 11 25 11 25 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 30 -52.8637 175.8365 61.8305 89.9702 -89.9951 -156.0793 23.9554 -24.8141 155.2206 -177.8385 60.8357 -56.9554 2.6453 -118.6805 123.5285 -179.9769 0.0025 -0.4541 179.5252 -89.974 89.9993 31.9818 -148.0449 148.1862 -31.8405 179.9754 0.476 -0.0045 -179.504 -179.9706 -0.114 0.0093 179.8659 179.9878 0.1041 0.0144 -179.8693 -179.9818 -0.1133 -0.0084 179.8601 -179.9748 -0.4835 -0.0095 179.4817 179.9841 0.4336 0.0188 -179.5317 -0.0001 179.8647 -179.8626 0.0022 -0.0141 -179.8789 179.5479 -0.3169 -0.0123 -179.9758 179.8731 -0.0904 0.0002 179.9701 -179.8702 0.0997 0.0041 -179.9765 179.9676 -0.013 0.0019 179.9825 -179.9679 0.0127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 186 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 31 31 31 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= 9591 NPrTT= 48621 LenC2= 8065 LenP2D= 25892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.82D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00126 0.00240 0.00457 0.01291 0.01627 0.01765 0.01923 0.01991 0.02018 0.02055 0.02093 0.02118 0.02148 0.02151 0.02154 0.02157 0.02158 0.02159 0.02164 0.02191 0.02206 0.02264 0.02403 0.05459 0.06718 0.08070 0.09824 0.10430 0.11762 0.13269 0.14934 0.15855 0.15901 0.15976 0.15994 0.15996 0.16001 0.16007 0.16031 0.16056 0.16277 0.17780 0.19091 0.21705 0.21957 0.21979 0.22035 0.22128 0.22355 0.23617 0.23689 0.24082 0.24466 0.25873 0.26337 0.29013 0.33850 0.33941 0.34304 0.35070 0.35186 0.35199 0.35241 0.35255 0.35263 0.35268 0.35274 0.36092 0.38617 0.41377 0.41644 0.42217 0.42469 0.44756 0.45277 0.45852 0.45967 0.46340 0.46487 0.46601 0.46713 0.48755 0.50104 0.52263 0.63601 0.78508 RFO step: Lambda=-1.40943427D-08. 1 2 0.00134740 0.00000092 0.00000034 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.51800 3.05825 3.05968 3.54224 1.89283 2.78093 2.62421 1.92790 2.87767 2.09817 2.10014 2.70126 2.70366 2.68281 2.67590 2.63827 2.65439 2.07080 2.66363 2.06677 2.67199 2.06462 2.06944 2.66869 2.07262 2.67266 2.07267 2.67445 2.07045 2.67072 2.07021 2.07029 1.88394 1.89068 1.67960 2.09794 1.93728 1.92639 1.86899 2.16310 2.04021 2.07190 1.93620 1.89635 1.93594 1.91356 1.91611 1.86411 2.08871 2.13228 2.06217 2.09924 2.10661 2.07730 2.03528 2.05580 2.19193 2.05964 2.12177 2.10170 2.11270 2.09354 2.07684 2.01852 2.12337 2.14109 2.12140 2.08058 2.08120 2.10284 2.08577 2.09456 2.10473 2.08700 2.09146 2.09675 2.09206 2.09436 2.09547 2.09206 2.09565 2.08928 2.09663 2.09728 1.06228 -1.23507 3.06021 1.63516 -1.52544 -2.69407 0.42851 -0.32328 2.79930 2.98743 0.88267 -1.16133 -0.29159 -2.39635 1.84284 3.12114 -0.02671 0.11931 -3.02854 -1.04547 2.10592 1.04906 -2.08273 3.09180 -0.03999 3.13233 -0.02249 -0.00326 3.12512 -3.13268 0.02524 0.00274 -3.12252 -3.13242 0.00182 -0.00046 3.13377 3.12763 -0.01581 -0.00429 3.13546 3.12158 -0.00695 0.00067 -3.12786 -3.11822 0.00222 0.00247 3.12291 0.00050 -3.13724 3.12591 -0.01183 -0.00300 3.13474 -3.12320 0.01454 0.00403 3.13907 -3.13016 0.00487 0.00546 -3.14037 -3.13427 0.00308 -0.00287 3.13857 -3.13790 0.00354 -0.00185 3.13990 -3.13919 0.00256 0.00000 -0.00003 0.00004 0.00000 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0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00006 -0.00003 0.00005 0.00002 0.00002 0.00014 -0.00006 -0.00006 -0.00009 -0.00015 0.00010 0.00005 0.00004 0.00005 -0.00005 0.00006 -0.00001 -0.00011 0.00009 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00034 0.00037 0.00037 -0.00008 -0.00001 -0.00007 -0.00001 -0.00005 0.00001 -0.00157 -0.00148 -0.00151 -0.00146 -0.00138 -0.00140 0.00050 0.00055 0.00039 0.00044 -0.00022 -0.00037 -0.00043 -0.00058 -0.00032 -0.00047 -0.00008 -0.00009 -0.00014 -0.00014 0.00011 0.00025 0.00016 0.00030 -0.00013 -0.00005 0.00002 0.00011 0.00009 0.00022 -0.00006 0.00007 0.00008 0.00009 0.00001 0.00002 0.00002 0.00001 0.00009 0.00008 -0.00007 0.00001 -0.00020 -0.00013 -0.00006 -0.00014 -0.00005 -0.00013 -0.00003 0.00003 -0.00012 -0.00005 0.00011 0.00002 -0.00002 -0.00011 0.00008 0.00007 0.00002 0.00000 -0.00012 -0.00011 -0.00003 -0.00002 3.51800 3.05812 3.05983 3.54215 1.89282 2.78096 2.62421 1.92792 2.87768 2.09813 2.10014 2.70126 2.70366 2.68283 2.67588 2.63827 2.65441 2.07080 2.66364 2.06678 2.67198 2.06462 2.06944 2.66868 2.07261 2.67267 2.07268 2.67446 2.07044 2.67071 2.07021 2.07029 1.88395 1.89068 1.67954 2.09791 1.93732 1.92641 1.86901 2.16324 2.04015 2.07184 1.93611 1.89621 1.93604 1.91361 1.91616 1.86416 2.08867 2.13234 2.06216 2.09913 2.10670 2.07731 2.03529 2.05581 2.19191 2.05966 2.12176 2.10169 2.11270 2.09354 2.07683 2.01852 2.12335 2.14110 2.12141 2.08056 2.08121 2.10283 2.08575 2.09458 2.10472 2.08699 2.09147 2.09674 2.09207 2.09436 2.09546 2.09206 2.09566 2.08929 2.09663 2.09727 1.06262 -1.23470 3.06058 1.63509 -1.52545 -2.69414 0.42850 -0.32333 2.79931 2.98586 0.88119 -1.16284 -0.29306 -2.39773 1.84143 3.12165 -0.02615 0.11971 -3.02810 -1.04569 2.10555 1.04864 -2.08331 3.09148 -0.04046 3.13224 -0.02258 -0.00339 3.12497 -3.13257 0.02549 0.00290 -3.12222 -3.13255 0.00177 -0.00044 3.13388 3.12772 -0.01560 -0.00435 3.13552 3.12166 -0.00687 0.00068 -3.12784 -3.11820 0.00223 0.00256 3.12299 0.00043 -3.13723 3.12571 -0.01196 -0.00306 3.13460 -3.12325 0.01441 0.00400 3.13910 -3.13028 0.00482 0.00558 -3.14035 -3.13429 0.00297 -0.00279 3.13864 -3.13787 0.00355 -0.00197 3.13979 -3.13922 0.00254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.005676 0.001348 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.424111e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 2 3 4 9 31 6 7 21 8 19 20 10 11 14 15 10 12 22 13 23 13 24 25 16 26 17 27 18 28 18 29 30 1.8616 1.6184 1.6191 1.8745 1.0016 1.4716 1.3887 1.0202 1.5228 1.1103 1.1113 1.4294 1.4307 1.4197 1.416 1.3961 1.4046 1.0958 1.4095 1.0937 1.414 1.0926 1.0951 1.4122 1.0968 1.4143 1.0968 1.4153 1.0956 1.4133 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A51 A52 2 2 2 3 3 4 1 6 6 7 5 5 5 8 8 19 5 5 10 6 6 14 1 1 10 7 7 9 7 7 13 9 9 13 11 11 12 8 8 16 8 8 17 14 14 18 15 15 18 16 16 17 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 9 4 9 9 31 7 21 21 8 19 20 19 20 20 10 11 11 14 15 15 10 12 12 9 22 22 13 23 23 13 24 24 12 25 25 16 26 26 17 27 27 18 28 28 18 29 29 17 30 30 107.9417 108.3282 96.234 120.203 110.9978 110.3742 107.085 123.9363 116.8955 118.7114 110.9361 108.653 110.921 109.639 109.7853 106.8057 119.6745 122.1706 118.1539 120.2777 120.6997 119.0202 116.6128 117.7887 125.5884 118.0085 121.5684 120.4188 121.0486 119.951 118.9939 115.6528 121.6602 122.6754 121.5474 119.2083 119.2439 120.4836 119.5056 120.0094 120.592 119.5761 119.8318 120.1349 119.866 119.9981 120.0614 119.8665 120.0717 119.7069 120.128 120.1651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D65 D66 D67 D68 D69 D70 D71 D72 3 4 9 2 2 3 3 4 4 7 7 7 21 21 21 6 6 21 21 5 5 19 19 20 20 5 5 11 11 5 5 10 10 6 6 15 15 6 6 14 14 1 1 12 12 1 1 10 10 7 7 23 23 9 9 24 24 8 8 26 26 8 8 27 27 14 14 28 28 15 15 29 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 2 2 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 31 31 31 10 12 10 12 10 12 8 19 20 8 19 20 10 11 10 11 14 15 14 15 14 15 9 22 9 22 13 23 13 23 16 26 16 26 17 27 17 27 7 22 7 22 13 24 13 24 12 25 12 25 11 25 11 25 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 60.8644 -70.7642 175.337 93.688 -87.4015 -154.3588 24.5517 -18.5224 160.3881 171.1672 50.5734 -66.5391 -16.707 -137.3008 105.5867 178.8284 -1.5303 6.8362 -173.5226 -59.901 120.6605 60.107 -119.3315 177.1471 -2.2914 179.469 -1.2884 -0.1866 179.056 -179.4896 1.4462 0.1569 -178.9073 -179.4742 0.1042 -0.0264 179.552 179.1999 -0.9061 -0.2455 179.6485 178.8532 -0.3985 0.0384 -179.2132 -178.6607 0.1273 0.1415 178.9295 0.0285 -179.7508 179.1016 -0.6778 -0.172 179.6073 -178.9464 0.8328 0.2312 179.8555 -179.3451 0.2792 0.3131 -179.9301 -179.5806 0.1762 -0.1644 179.8268 -179.7881 0.203 -0.1059 179.9029 -179.8623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.20899999999983 AuxInfo=1/0/N:18,16,17,13,14,15,11,12,10,6,8,7,9,5,2,3,4,1/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1,17.1/rA:31SOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s1;s7s9;s7;s9;s11s12;s8;s8;s14;s15;s16s17;s6;s6;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.635135 0.000000 1.455787 2.485922 0.000000 1.454691 2.503157 2.528800 0.000000 5.152717 5.755156 6.237530 5.137207 0.000000 6.496760 7.072242 7.489515 6.561060 1.446946 0.000000 4.043485 4.725392 5.004932 4.316018 1.384034 2.495235 0.000000 7.545846 8.080490 8.646814 7.382744 2.421355 1.491420 3.744545 0.000000 1.745790 2.687277 2.595796 2.577837 3.705384 4.934059 2.438943 6.125238 0.000000 2.725863 3.493093 3.847817 2.927349 2.429756 3.779618 1.408327 4.837472 1.394871 0.000000 4.535640 5.209582 5.174060 5.151804 2.429378 2.908486 1.408382 4.375662 2.789851 2.416147 0.000000 2.725360 3.492828 2.947444 3.830103 4.200245 5.144070 2.816211 6.515359 1.395009 2.416091 2.415985 0.000000 4.023640 4.707376 4.324772 4.961579 3.705158 4.303355 2.439008 5.767494 2.416150 2.789911 1.394870 1.394887 0.000000 8.185149 8.473079 9.388006 8.020112 3.257191 2.499978 4.555747 1.394939 6.845562 5.544631 5.229588 7.295438 6.592974 0.000000 8.162634 8.891018 9.210530 7.833906 3.257715 2.500264 4.533201 1.394895 6.816555 5.527583 5.187642 7.252616 6.543951 2.416039 0.000000 9.313673 9.594293 10.562683 9.000406 4.483950 3.781813 5.832390 2.416050 8.071740 6.725992 6.581464 8.610918 7.951706 1.394904 2.789746 0.000000 9.293782 9.965178 10.405169 8.834775 4.484234 3.781938 5.814707 2.415951 8.047056 6.711839 6.548119 8.574587 7.911042 2.789661 1.394862 2.415834 0.000000 9.819966 10.286114 11.028827 9.373979 4.985444 4.281147 6.367403 2.789727 8.608036 7.238146 7.146978 9.181313 8.531529 2.415869 2.416023 1.394656 1.394879 0.000000 6.778656 7.160815 7.746508 7.028044 2.098712 1.097731 2.822515 2.124008 5.162247 4.143168 2.908874 5.199763 4.236092 2.630454 3.341879 3.997926 4.497949 4.758023 0.000000 6.762703 7.524812 7.594283 6.875781 2.100402 1.097808 2.800149 2.118704 5.138786 4.129925 2.860440 5.161950 4.187276 3.338067 2.622934 4.492932 3.990429 4.751487 1.761530 0.000000 5.175075 5.732425 6.389126 4.899650 1.014396 2.131301 2.059024 2.522972 3.982884 2.594464 3.328359 4.754255 4.495583 3.178357 3.209910 4.216355 4.240069 4.659948 2.846989 2.871645 0.000000 2.875918 3.543127 4.191113 2.563943 2.652963 4.099101 2.153891 4.869167 2.159526 1.088016 3.399716 3.404528 3.877888 5.468790 5.471492 6.506671 6.508821 6.968804 4.584055 4.588170 2.379320 0.000000 5.621440 6.252437 6.217326 6.214311 2.702076 2.594610 2.183974 4.073071 3.875753 3.417468 1.086684 3.382793 2.126829 4.940835 4.894990 6.293163 6.257190 6.853708 2.405913 2.344430 3.707326 4.319662 0.000000 2.890990 3.557934 2.597176 4.191841 5.286299 6.200349 3.902289 7.590047 2.167921 3.408954 3.391544 1.086294 2.140480 8.362490 8.317502 9.686389 9.647498 10.266253 6.207167 6.169220 5.828066 4.314431 4.260209 0.000000 4.879259 5.498753 4.942668 5.922418 4.581123 4.937664 3.421067 6.427951 3.400272 3.876060 2.154428 2.153928 1.086151 7.254747 7.198639 8.628157 8.580984 9.216547 4.738927 4.683623 5.447023 4.964031 2.439182 2.459482 0.000000 7.988188 8.088250 9.202980 7.957021 3.346306 2.719336 4.470951 2.162498 6.651983 5.430991 5.064368 7.049860 6.356160 1.086828 3.405812 2.146983 3.876424 3.395799 2.452396 3.685834 3.362021 5.418385 4.797502 8.082445 6.989424 0.000000 7.946913 8.852779 8.877094 7.618667 3.347220 2.719876 4.429863 2.162506 6.598579 5.399854 4.986817 6.970559 6.265122 3.405861 1.086858 3.876539 2.146966 3.395999 3.687592 2.444867 3.415067 5.423194 4.712953 7.999168 6.885157 4.312222 0.000000 9.938860 10.065611 11.233173 9.636200 5.292441 4.652532 6.593010 3.400268 8.754142 7.427167 7.342433 9.313672 8.682354 2.154143 3.875798 1.086052 3.399997 2.153826 4.697708 5.438478 4.989477 7.167289 7.064298 10.374423 9.352181 2.469415 4.962585 0.000000 9.905873 10.687506 10.968785 9.359779 5.293052 4.652894 6.565366 3.400288 8.713825 7.404549 7.289421 9.254072 8.616244 3.875780 2.154236 3.399977 1.086119 2.154009 5.442979 4.690083 5.025257 7.170931 7.007438 10.309978 9.274880 4.962537 2.469533 4.296789 0.000000 10.770969 11.215279 12.003686 10.250279 6.038002 5.367262 7.421475 3.875842 9.620159 8.239241 8.229267 10.237031 9.611629 3.400136 3.400240 2.153952 2.154110 1.086115 5.822913 5.816223 5.647971 7.902441 7.938023 11.322938 10.302382 4.290717 4.290858 2.480656 2.480734 0.000000 2.242353 0.986077 2.719310 3.385170 6.050505 7.265831 4.933947 8.372223 2.923481 3.874521 5.178544 3.349028 4.511309 8.738467 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AuxInfo=1/0/N:18,16,17,13,14,15,11,12,10,6,8,7,9,5,2,3,4,1/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1,17.1/rA:31SOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s1;s7s9;s7;s9;s11s12;s8;s8;s14;s15;s16s17;s6;s6;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.861644 0.000000 1.618356 2.817974 0.000000 1.619113 2.825409 2.806594 0.000000 5.226692 5.769756 6.485703 5.280485 0.000000 6.606194 7.100733 7.772932 6.737239 1.471604 0.000000 4.132981 4.747044 5.264943 4.518238 1.388672 2.525028 0.000000 7.653354 8.059849 8.949035 7.540569 2.466988 1.522795 3.791865 0.000000 1.874474 2.781589 2.882149 2.872009 3.692750 4.947030 2.422147 6.153305 0.000000 2.794171 3.546970 4.089769 3.107157 2.436637 3.818304 1.429447 4.883229 1.396114 0.000000 4.634448 5.198356 5.432088 5.400129 2.468009 2.972194 1.430717 4.457372 2.760290 2.453615 0.000000 2.818104 3.495932 3.174722 4.119244 4.275884 5.250037 2.887312 6.634621 1.404641 2.490910 2.464057 0.000000 4.117843 4.682583 4.564999 5.234036 3.751265 4.381595 2.472645 5.861070 2.385775 2.832672 1.409535 1.413958 0.000000 7.866366 7.986833 9.292122 7.687030 3.056826 2.552335 4.334712 1.419683 6.516039 5.220926 5.142151 7.122368 6.483473 0.000000 8.697311 9.278678 9.934216 8.471418 3.572118 2.554565 4.873883 1.416027 7.222301 5.952619 5.470708 7.686389 6.869808 2.443585 0.000000 9.053958 9.137254 10.528024 8.717897 4.379291 3.852759 5.692994 2.458450 7.816377 6.486212 6.546357 8.496438 7.891131 1.412212 2.823108 0.000000 9.789503 10.290334 11.103604 9.422333 4.757068 3.856373 6.117185 2.458423 8.418478 7.092957 6.810120 8.978083 8.214278 2.824622 1.414311 2.445965 0.000000 9.952061 10.228992 11.376207 9.535876 5.086022 4.365665 6.464082 2.842922 8.682292 7.325642 7.272275 9.338804 8.664020 2.450323 2.449527 1.415257 1.413285 0.000000 6.836538 7.117959 7.954674 7.184710 2.107976 1.110301 2.768547 2.165220 5.088224 4.130838 2.812751 5.177797 4.158536 2.853065 3.268340 4.183023 4.477684 4.846652 0.000000 6.929679 7.647811 7.939992 7.090273 2.137451 1.111348 2.905485 2.167882 5.229649 4.220907 3.069353 5.386104 4.415161 3.463351 2.627931 4.625592 4.039783 4.857594 1.783644 0.000000 5.251748 5.816524 6.626326 4.998699 1.020203 2.136524 2.080964 2.551186 3.995957 2.612682 3.375376 4.843145 4.550665 2.911963 3.552214 4.061569 4.547274 4.758128 2.928705 2.800298 0.000000 2.884775 3.612347 4.366032 2.618548 2.704529 4.175502 2.210028 4.952812 2.167757 1.095820 3.462783 3.467046 3.927761 5.131045 5.974674 6.256405 6.970125 7.094762 4.652116 4.668724 2.444509 0.000000 5.727799 6.239575 6.483451 6.458184 2.725807 2.640456 2.192155 4.140904 3.853717 3.450157 1.093688 3.442631 2.162733 4.957244 5.052611 6.338391 6.414948 6.965657 2.262637 2.569790 3.734297 4.380858 0.000000 2.943537 3.543190 2.752087 4.444925 5.367943 6.323983 3.979479 7.722225 2.185794 3.471662 3.465876 1.092552 2.204763 8.198497 8.765360 9.572440 10.065759 10.429688 6.207644 6.419088 5.914348 4.351536 4.357894 0.000000 4.987617 5.472660 5.180733 6.214726 4.630943 5.017295 3.457113 6.524818 3.387391 3.927690 2.166224 2.170581 1.095100 7.205569 7.473937 8.615283 8.843138 9.351054 4.645319 4.931082 5.504910 5.022827 2.474084 2.539082 0.000000 7.285425 7.198059 8.739892 7.208726 2.916949 2.751364 3.985238 2.179950 5.981493 4.759861 4.796697 6.592454 6.038956 1.096782 3.437114 2.178670 3.921374 3.443928 2.792647 3.822963 2.842696 4.695796 4.735774 7.636100 6.783226 0.000000 8.801560 9.560376 9.912302 8.624597 3.816785 2.757898 4.969667 2.177450 7.279408 6.095031 5.406266 7.635563 6.757388 3.438213 1.096808 3.919902 2.178669 3.441892 3.515640 2.363893 3.924424 6.216129 4.916133 8.683234 7.284390 4.343873 0.000000 9.417694 9.312991 10.945765 9.051052 5.093586 4.727268 6.327431 3.449072 8.295940 6.993942 7.219985 9.029195 8.506998 2.176177 3.918735 1.095633 3.439549 2.180339 4.940555 5.594273 4.720648 6.689993 7.079195 10.080594 9.251508 2.506359 5.015532 0.000000 10.641734 11.246022 11.910006 10.224688 5.661300 4.731178 6.993139 3.448100 9.280973 7.969093 7.639426 9.820019 9.032286 3.920122 2.177967 3.440244 1.095507 2.179250 5.379689 4.718132 5.448021 7.840612 7.199556 10.898532 9.624445 5.016873 2.505467 4.347007 0.000000 10.906876 11.146236 12.359243 10.410888 6.148756 5.461205 7.527432 3.938470 9.703560 8.335145 8.362099 10.400760 9.750360 3.443119 3.443158 2.181664 2.180286 1.095549 5.920149 5.932415 5.759692 8.037403 8.057539 11.490615 10.442542 4.348935 4.347530 2.512938 2.512733 0.000000 2.358953 1.001640 2.982933 3.067882 6.696273 8.055108 5.707706 8.966732 3.675911 4.450487 6.183550 4.366508 5.618007 8.844528 10.172030 9.941919 11.144332 11.041992 8.099706 8.604422 6.669552 4.389555 7.231997 4.259896 6.367499 8.047350 10.466965 10.064708 12.094526 11.926720 0.000000 0.9043241 0.1334041 0.1240989 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= 202 202 202 202 202 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 48621 LenC2= 7993 LenP2D= 25497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.16D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 202 202 202 202 202 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1179.74326891998 -1179.74813013408 -0.004861214097 -1180.17247607324 -0.424345939166 -1180.24748412809 -0.075008054843 -1180.33771083019 -0.090226702101 -1180.34295265560 -0.005241825416 -1180.34330392239 -0.000351266789 -1180.34355368752 -0.000249765129 -1180.34356544919 -0.000011761673 -1180.34356682360 -0.000001374410 -1180.34358300074 -0.000016177140 -1180.34358327185 -0.000000271104 -1180.34358318896 0.000000082884 -1180.34358337777 -0.000000188807 -1180.34358338333 -0.000000005557 -1180.34358338355 -0.000000000221 -1180.34358338360 -0.000000000052 -1180.34358338361 -0.000000000009 -1180.34358338358 0.000000000026 -1180.34358338 19 1.177622482097e+03 -5.474689306127e+03 1.764413202337e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.55647418e+00 1.58533152e+00 -1.06429459e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.054821943 0.052113523 -0.030222004 0.009608490 -0.027227758 -0.083107536 0.137963899 0.073951491 0.065322301 -0.056269048 -0.141202993 0.058156693 0.012523055 -0.009389374 0.000848749 0.001394318 0.006992035 -0.000214590 -0.009115977 0.002344038 0.000220606 0.006366065 0.005190020 -0.000741989 -0.044578684 0.033883918 -0.008138825 0.000288781 -0.015676108 -0.000633350 -0.002548720 0.016461489 -0.000795060 0.021200047 0.010095789 -0.002621507 -0.003262287 -0.000584425 0.000250583 -0.000580681 -0.001580341 -0.010349250 -0.000585074 -0.000372506 0.010724263 -0.004938655 -0.004060675 -0.010549692 -0.004899165 -0.002772197 0.010753630 -0.011340674 -0.006606027 0.000457937 0.001573624 0.005491190 -0.007000809 0.002321937 0.005645336 0.006164389 -0.004158719 -0.004241745 0.000293008 0.001195045 -0.006714868 0.001424098 -0.005995765 0.001072382 -0.000084554 0.006931032 -0.000946965 0.002366091 0.001272377 0.005331071 0.000015689 0.004068755 0.002607951 -0.004920914 0.004137780 0.003028500 0.004493291 -0.002937565 -0.001870501 -0.005524085 -0.002861368 -0.001207281 0.005667263 -0.005775086 -0.003165291 0.000202419 0.003824205 0.003410324 -0.002456843 0.141202993 0.028529228 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1180.42204324444 -1180.42207677009 -0.000033525648 -1180.42207584358 0.000000926507 -1180.42207693076 -0.000001087179 -1180.42207696876 -0.000000037997 -1180.42207700457 -0.000000035812 -1180.42207700543 -0.000000000858 -1180.42207700577 -0.000000000339 -1180.42207700581 -0.000000000041 -1180.42207700581 0.000000000001 -1180.42207701 10 1.175544986809e+03 -5.389673119305e+03 1.723714897568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.314586 -18.797322 -18.779463 -18.779294 -14.033998 -9.975610 -9.966876 -9.957859 -9.935876 -9.932905 -9.930127 -9.926133 -9.923936 -9.923843 -9.923248 -9.923110 -9.922831 -9.922512 -7.905156 -5.924768 -5.923877 -5.922204 -0.998007 -0.912673 -0.894920 -0.880462 -0.803913 -0.791282 -0.726666 -0.717307 -0.691490 -0.686766 -0.644492 -0.634364 -0.580836 -0.564272 -0.554804 -0.540081 -0.509459 -0.485887 -0.473148 -0.463663 -0.451163 -0.441236 -0.436863 -0.422232 -0.415576 -0.405864 -0.398656 -0.393829 -0.386965 -0.379361 -0.366528 -0.356509 -0.351316 -0.338478 -0.334453 -0.318907 -0.316813 -0.289686 -0.280753 -0.270744 -0.261352 -0.253204 -0.251046 -0.243520 -0.241374 -0.240538 -0.191797 -0.115328 -0.079557 -0.058902 -0.055044 -0.048487 -0.026897 0.003078 0.017479 0.052138 0.053306 0.070759 0.073899 0.084499 0.086611 0.099048 0.112553 0.120065 0.123714 0.132292 0.138353 0.141244 0.147051 0.150753 0.158817 0.178948 0.202067 0.204015 0.207946 0.222126 0.234113 0.239652 0.248125 0.260058 0.266330 0.275860 0.280458 0.299915 0.302387 0.309211 0.312256 0.321177 0.323370 0.325582 0.337775 0.340697 0.350926 0.352090 0.360859 0.367243 0.370186 0.381053 0.386010 0.392723 0.397004 0.400257 0.405818 0.410612 0.415141 0.420012 0.424921 0.443582 0.450646 0.461071 0.464928 0.478088 0.483365 0.502939 0.524085 0.535310 0.569932 0.574761 0.585265 0.593101 0.598301 0.602272 0.608675 0.612670 0.624935 0.634880 0.643227 0.655751 0.673892 0.685113 0.715422 0.728122 0.741052 0.757717 0.778559 0.795017 0.805068 0.808703 0.821830 0.850356 0.866802 0.879762 0.889482 0.904633 0.907688 0.936065 0.946511 0.974039 0.984274 1.000877 1.010244 1.026939 1.039802 1.056278 1.079259 1.102632 1.123982 1.147497 1.181779 1.216737 1.254527 1.290182 1.295815 1.307634 1.339358 1.385017 1.449156 1.462318 1.521762 1.595558 5.013765 5.054739 5.088486 7.307982 22.260359 22.318878 22.511719 22.528779 22.536233 22.544112 22.598982 22.626883 22.642197 22.658672 22.677566 22.756811 22.760263 31.524364 41.358423 41.412538 41.454317 191.539796 121.098353 29.119396 29.118472 29.118447 22.045956 15.957081 15.953150 15.957784 15.955210 15.953569 15.955768 15.954826 15.954966 15.954966 15.955794 15.955568 15.955309 15.956368 18.407850 17.470529 17.476468 17.477014 2.582359 2.776042 2.869253 1.819532 1.548753 1.548259 1.692679 1.722606 1.608864 1.724684 2.216011 1.783355 1.508815 1.458946 1.695122 1.615114 1.403603 1.237973 2.164900 1.299038 1.457599 1.745222 1.199633 1.611122 1.773100 1.241550 1.989773 1.303164 1.221261 1.345072 2.073838 1.063603 1.513633 1.211188 1.341234 1.449325 1.358676 1.329322 2.176240 2.202725 1.911316 2.295056 1.592947 1.131773 2.463521 1.220093 1.521757 3.314376 2.235120 1.413215 1.412538 1.674791 2.404934 2.848671 3.024880 1.279827 1.474508 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6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S 0.74108 1.22731 0.97825 1.00469 1.16459 0.54627 1.79768 1.79743 1.79466 0.20830 0.20825 0.21040 0.71571 0.71372 0.65493 0.39290 0.37685 0.48374 1.13266 0.85919 0.96522 0.96023 1.16734 1.23192 0.93641 0.44724 0.50194 0.36709 1.13288 0.85886 0.98390 1.01300 0.93842 1.17181 1.14570 0.34510 0.46534 0.45257 1.13288 0.85886 0.98343 1.01249 1.19099 0.91848 1.14803 0.47470 0.33585 0.45512 1.15907 0.83122 0.81209 0.73979 0.93996 0.96721 1.21705 0.10587 0.18403 0.48486 1.17427 0.81419 0.72805 0.70367 0.81395 0.87774 0.96080 0.05987 0.12447 0.22894 1.17441 0.81411 0.77006 0.28564 0.85006 0.93402 0.78443 -0.08821 -0.22597 0.18851 1.17439 0.81397 0.75220 0.41558 0.87654 0.81108 0.89693 -0.07968 0.08943 -0.15935 1.17446 0.81386 0.75619 0.56706 0.84821 0.86786 0.85509 -0.08842 -0.05476 0.24996 1.17427 0.81407 0.74278 0.57692 0.89094 0.94877 0.80555 0.05137 0.21268 0.23517 1.17432 0.81415 0.74851 0.53823 0.93258 0.90148 0.79865 0.08086 0.11219 0.26797 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0.512941 0.408915 0.010477 -0.452525 -0.368926 -0.288977 -0.196435 -0.380016 -0.430507 -0.221103 -0.220102 -0.233960 0.226196 0.228770 0.320119 0.280302 0.249883 0.282097 0.236063 0.253803 0.236997 0.231930 0.231617 0.234163 0.379826 0.00000 -2.49349784e+00 8.62809966e-01 -3.09436256e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3378 2.1930 -0.7865 6.7525 -121.7697 -109.3724 -112.7877 9.1329 -11.3031 7.3546 -7.1265 5.2709 1.8556 9.1329 -11.3031 7.3546 -267.6995 50.2527 20.7950 -29.9609 -20.8389 -43.4275 -50.1094 -8.4122 -7.8362 12.3732 -9510.5429 -1156.8299 -496.7358 246.1220 -341.4865 133.9111 -48.6291 148.6037 -50.2683 -1704.0091 -1532.0075 -275.3432 174.3638 9.0801 -26.5364 0 -1180.422077 5.096E-9 1.16E-5 -5.2983539,3.9187834,1.3795704,6.790095,-8.4035675,5.4679518 C01 [X(C13H13N1O3S1)] -2.4934978 0.86281 -0.3094363 @ 0.000033264 0.000040231 0.000003120 -0.000000022 -0.000005615 0.000004977 -0.000021768 -0.000013435 -0.000007504 -0.000011546 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0.000004543 -0.000001220 -0.000005356 0.000004677 250.20899999999983 AuxInfo=1/0/N:18,16,17,13,14,15,11,12,10,6,8,7,9,5,2,3,4,1/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1,17.1/rA:31SOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s1;s7s9;s7;s9;s11s12;s8;s8;s14;s15;s16s17;s6;s6;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000170013 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H13NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.20899999999983 0 1 AuxInfo=1/0/N:18,16,17,13,14,15,11,12,10,6,8,7,9,5,2,3,4,1/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1,17.1/rA:31SOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s1;s7s9;s7;s9;s11s12;s8;s8;s14;s15;s16s17;s6;s6;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10891.inp" -scrdir="/scratch/" chk=000170013-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000170013 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000119 0.000037 0.036253 0.012028 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.163394e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1309.9911574368 214 496 214 69 69 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 31 31 31 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 0 250.20899999999983 AuxInfo=1/0/N:18,16,17,13,14,15,11,12,10,6,8,7,9,5,2,3,4,1/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1,17.1/rA:31SOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s1;s7s9;s7;s9;s11s12;s8;s8;s14;s15;s16s17;s6;s6;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.861644 0.000000 1.618355 2.817974 0.000000 1.619113 2.825409 2.806593 0.000000 5.226692 5.769757 6.485703 5.280485 0.000000 6.606195 7.100733 7.772932 6.737239 1.471604 0.000000 4.132981 4.747044 5.264942 4.518238 1.388673 2.525028 0.000000 7.653355 8.059849 8.949035 7.540569 2.466988 1.522796 3.791865 0.000000 1.874475 2.781589 2.882149 2.872009 3.692749 4.947029 2.422146 6.153305 0.000000 2.794171 3.546970 4.089769 3.107157 2.436637 3.818304 1.429446 4.883229 1.396114 0.000000 4.634448 5.198356 5.432087 5.400128 2.468009 2.972194 1.430717 4.457373 2.760289 2.453614 0.000000 2.818104 3.495933 3.174722 4.119244 4.275884 5.250037 2.887312 6.634622 1.404641 2.490911 2.464057 0.000000 4.117844 4.682584 4.564999 5.234036 3.751265 4.381594 2.472644 5.861070 2.385775 2.832672 1.409534 1.413958 0.000000 7.866367 7.986834 9.292122 7.687031 3.056826 2.552336 4.334713 1.419683 6.516039 5.220926 5.142152 7.122369 6.483473 0.000000 8.697311 9.278678 9.934215 8.471418 3.572118 2.554566 4.873883 1.416027 7.222300 5.952619 5.470708 7.686389 6.869808 2.443585 0.000000 9.053959 9.137255 10.528023 8.717897 4.379292 3.852759 5.692995 2.458450 7.816377 6.486213 6.546358 8.496439 7.891132 1.412212 2.823108 0.000000 9.789503 10.290334 11.103604 9.422333 4.757068 3.856373 6.117185 2.458423 8.418477 7.092957 6.810120 8.978083 8.214277 2.824622 1.414311 2.445965 0.000000 9.952061 10.228992 11.376207 9.535876 5.086022 4.365666 6.464082 2.842922 8.682292 7.325642 7.272275 9.338804 8.664019 2.450322 2.449528 1.415256 1.413286 0.000000 6.836539 7.117959 7.954674 7.184710 2.107976 1.110301 2.768547 2.165220 5.088224 4.130838 2.812752 5.177798 4.158536 2.853065 3.268340 4.183023 4.477684 4.846652 0.000000 6.929679 7.647811 7.939991 7.090274 2.137450 1.111347 2.905485 2.167882 5.229649 4.220907 3.069353 5.386104 4.415160 3.463351 2.627930 4.625592 4.039782 4.857594 1.783644 0.000000 5.251749 5.816525 6.626326 4.998699 1.020204 2.136525 2.080964 2.551187 3.995957 2.612682 3.375376 4.843146 4.550665 2.911964 3.552214 4.061569 4.547274 4.758128 2.928706 2.800298 0.000000 2.884775 3.612346 4.366031 2.618548 2.704529 4.175502 2.210028 4.952813 2.167756 1.095819 3.462782 3.467047 3.927760 5.131046 5.974674 6.256406 6.970126 7.094762 4.652117 4.668724 2.444509 0.000000 5.727800 6.239576 6.483451 6.458185 2.725807 2.640455 2.192156 4.140904 3.853718 3.450158 1.093690 3.442632 2.162733 4.957245 5.052611 6.338391 6.414947 6.965656 2.262637 2.569790 3.734298 4.380858 0.000000 2.943538 3.543190 2.752087 4.444925 5.367943 6.323982 3.979479 7.722226 2.185794 3.471662 3.465875 1.092552 2.204764 8.198497 8.765360 9.572440 10.065759 10.429688 6.207645 6.419088 5.914349 4.351536 4.357895 0.000000 4.987616 5.472659 5.180733 6.214726 4.630942 5.017294 3.457112 6.524818 3.387390 3.927690 2.166224 2.170581 1.095100 7.205569 7.473936 8.615283 8.843137 9.351053 4.645319 4.931082 5.504910 5.022827 2.474084 2.539082 0.000000 7.285425 7.198059 8.739891 7.208726 2.916949 2.751364 3.985238 2.179950 5.981492 4.759861 4.796697 6.592454 6.038956 1.096782 3.437114 2.178671 3.921374 3.443927 2.792647 3.822962 2.842695 4.695796 4.735774 7.636100 6.783225 0.000000 8.801560 9.560376 9.912302 8.624597 3.816785 2.757898 4.969667 2.177450 7.279408 6.095030 5.406266 7.635563 6.757388 3.438213 1.096808 3.919902 2.178668 3.441892 3.515640 2.363893 3.924424 6.216129 4.916133 8.683234 7.284389 4.343873 0.000000 9.417694 9.312991 10.945765 9.051052 5.093586 4.727268 6.327431 3.449071 8.295939 6.993942 7.219985 9.029195 8.506998 2.176177 3.918735 1.095633 3.439550 2.180339 4.940555 5.594273 4.720648 6.689993 7.079195 10.080594 9.251507 2.506358 5.015532 0.000000 10.641734 11.246022 11.910005 10.224688 5.661300 4.731179 6.993139 3.448100 9.280973 7.969093 7.639426 9.820019 9.032286 3.920122 2.177967 3.440244 1.095507 2.179251 5.379689 4.718132 5.448021 7.840613 7.199555 10.898532 9.624445 5.016873 2.505467 4.347007 0.000000 10.906876 11.146236 12.359242 10.410888 6.148756 5.461205 7.527432 3.938470 9.703559 8.335144 8.362099 10.400760 9.750360 3.443119 3.443158 2.181663 2.180286 1.095549 5.920149 5.932414 5.759692 8.037403 8.057538 11.490615 10.442541 4.348935 4.347530 2.512938 2.512733 0.000000 2.358953 1.001640 2.982933 3.067882 6.696273 8.055108 5.707706 8.966732 3.675912 4.450487 6.183549 4.366508 5.618007 8.844529 10.172030 9.941920 11.144332 11.041992 8.099706 8.604422 6.669552 4.389555 7.231998 4.259896 6.367499 8.047350 10.466964 10.064707 12.094526 11.926720 0.000000 C13H13NO3S 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 0 250.20899999999983 AuxInfo=1/0/N:18,16,17,13,14,15,11,12,10,6,8,7,9,5,2,3,4,1/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1,17.1/rA:31SOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s1;s7s9;s7;s9;s11s12;s8;s8;s14;s15;s16s17;s6;s6;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9043240 0.1334041 0.1240989 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= 9591 NPrTT= 48621 LenC2= 7993 LenP2D= 25497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.16D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 202 202 202 202 202 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1179.78507669288 -1179.57363916734 0.211437525533 -1179.80391817038 -0.230279003039 -1179.28890088856 0.515017281818 -1180.37083833744 -1.081937448876 -1180.26078822693 0.110050110507 -1180.35503865998 -0.094250433047 -1180.41034076847 -0.055302108495 -1180.42161527712 -0.011274508644 -1180.42186899316 -0.000253716043 -1180.42193911373 -0.000070120569 -1180.42194467571 -0.000005561985 -1180.42207062987 -0.000125954155 -1180.42207036490 0.000000264965 -1180.42207069224 -0.000000327339 -1180.42207104914 -0.000000356893 -1180.42207123343 -0.000000184290 -1180.42207124052 -0.000000007094 -1180.42207124240 -0.000000001880 -1180.42207124251 -0.000000000106 -1180.42207124254 -0.000000000035 -1180.42207124 21 1.175545187777e+03 -5.389673860666e+03 1.723715444209e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604941. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.04D-14 1.04D-09 XBig12= 5.35D+02 9.49D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.04D-14 1.04D-09 XBig12= 2.49D+02 3.64D+00. 93 vectors produced by pass 2 Test12= 1.04D-14 1.04D-09 XBig12= 7.72D-01 1.62D-01. 93 vectors produced by pass 3 Test12= 1.04D-14 1.04D-09 XBig12= 6.94D-04 3.11D-03. 75 vectors produced by pass 4 Test12= 1.04D-14 1.04D-09 XBig12= 1.91D-07 4.00D-05. 12 vectors produced by pass 5 Test12= 1.04D-14 1.04D-09 XBig12= 2.03D-11 5.24D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.04D-09 XBig12= 3.77D-15 7.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 462 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.455 -15.534 169.406 -13.730 -6.455 123.464 467.532 -75.585 374.312 -31.205 -6.928 272.372 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1860.600S Thu Sep 7 06:43:50 2017 -88.31458 -18.79731 -18.77945 -18.77930 -14.03400 -9.97560 -9.96687 -9.95786 -9.93587 -9.93289 -9.93012 -9.92613 -9.92393 -9.92384 -9.92324 -9.92311 -9.92283 -9.92251 -7.90515 -5.92476 -5.92387 -5.92220 -0.99801 -0.91267 -0.89492 -0.88046 -0.80391 -0.79129 -0.72666 -0.71730 -0.69148 -0.68676 -0.64449 -0.63436 -0.58083 -0.56427 -0.55480 -0.54008 -0.50946 -0.48590 -0.47314 -0.46367 -0.45116 -0.44123 -0.43686 -0.42223 -0.41557 -0.40586 -0.39865 -0.39382 -0.38695 -0.37935 -0.36652 -0.35650 -0.35131 -0.33847 -0.33445 -0.31890 -0.31681 -0.28968 -0.28074 -0.27074 -0.26135 -0.25320 -0.25104 -0.24351 -0.24137 -0.24053 -0.19179 -0.11532 -0.07955 -0.05889 -0.05504 -0.04848 -0.02689 0.00309 0.01749 0.05213 0.05331 0.07076 0.07390 0.08450 0.08661 0.09905 0.11255 0.12006 0.12372 0.13229 0.13836 0.14125 0.14705 0.15076 0.15882 0.17895 0.20209 0.20403 0.20796 0.22213 0.23412 0.23965 0.24812 0.26008 0.26645 0.27587 0.28052 0.29992 0.30239 0.30923 0.31226 0.32117 0.32338 0.32559 0.33778 0.34069 0.35095 0.35211 0.36086 0.36725 0.37018 0.38104 0.38599 0.39275 0.39702 0.40026 0.40583 0.41063 0.41513 0.42006 0.42493 0.44359 0.45068 0.46109 0.46497 0.47809 0.48338 0.50297 0.52411 0.53533 0.56994 0.57477 0.58527 0.59311 0.59831 0.60229 0.60868 0.61269 0.62495 0.63485 0.64322 0.65578 0.67390 0.68512 0.71542 0.72812 0.74106 0.75772 0.77858 0.79502 0.80507 0.80872 0.82187 0.85036 0.86681 0.87980 0.88949 0.90464 0.90769 0.93608 0.94651 0.97405 0.98430 1.00090 1.01026 1.02694 1.03980 1.05629 1.07928 1.10266 1.12393 1.14750 1.18181 1.21674 1.25454 1.29019 1.29583 1.30764 1.33934 1.38501 1.44915 1.46232 1.52177 1.59557 5.01376 5.05475 5.08853 7.30801 22.26037 22.31888 22.51172 22.52879 22.53623 22.54412 22.59898 22.62689 22.64220 22.65867 22.67758 22.75682 22.76027 31.52437 41.35843 41.41254 41.45432 191.53981 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 31 S O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H 0.983282 -0.569279 -0.507647 -0.510837 -0.441156 -0.486042 0.513012 0.408943 0.010561 -0.452678 -0.368889 -0.288914 -0.196404 -0.379981 -0.430586 -0.221113 -0.220095 -0.234001 0.226207 0.228813 0.320105 0.280310 0.249868 0.282075 0.236050 0.253772 0.237047 0.231944 0.231627 0.234185 0.379819 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O N C C C C C C C C C C C C C 0.983282 -0.189459 -0.507647 -0.510837 -0.121051 -0.031022 0.513012 0.408943 0.010561 -0.172368 -0.119021 -0.006839 0.039646 -0.126209 -0.193539 0.010830 0.011532 0.000184 0.00000 2.49699074e+00 6.97711263e-01 5.79644922e-01 2.68455216e+02 -1.55341008e+01 1.69405645e+02 -1.37302091e+01 -6.45483220e+00 1.23463849e+02 -8.7174 -5.9090 -0.0017 -0.0010 0.0016 6.9350 16.9319 24.5114 40.3881 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 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|A|A|A 16.8344 23.7301 39.7555 42.8228 76.1401 111.0590 124.3949 157.9472 170.6793 199.3402 220.6553 233.4855 258.4998 271.5609 312.0485 330.1052 354.1035 398.4175 416.6082 425.3516 441.3778 444.0124 517.3103 526.4050 533.3123 588.1728 616.9865 624.2367 664.7314 679.3019 704.4552 754.5197 777.2646 810.3151 833.8732 856.2127 865.0326 870.7603 879.3059 921.5379 959.3231 967.3521 972.6912 979.5051 986.1705 991.2708 1000.5108 1026.5374 1049.2906 1059.8023 1083.2908 1088.7667 1108.2408 1174.3234 1179.8605 1186.4516 1208.2191 1221.2795 1261.9576 1310.9902 1326.0191 1346.2319 1370.7305 1386.7602 1436.4403 1442.0270 1471.2632 1483.5801 1492.4901 1506.9708 1566.0793 1595.9638 1616.1002 1630.0246 2935.6166 2978.0014 3122.9033 3125.1176 3138.5314 3142.0979 3144.7907 3150.7183 3167.0111 3167.4814 3183.9587 3479.9943 3564.0391 4.0252 7.6608 5.2493 5.0198 4.0943 6.3048 5.8073 1.5910 6.0869 3.7651 3.6889 5.6097 5.5924 3.5437 3.8537 9.7813 4.6080 2.1233 1.3646 7.9063 3.8964 3.2881 3.4686 5.9821 9.3878 6.3998 6.3580 5.6424 5.9292 2.1674 1.9442 1.6687 1.4141 4.9872 9.4823 1.2503 3.2218 1.7951 1.4094 1.3939 6.4126 9.3539 1.3711 1.3934 1.9960 3.7856 1.3354 2.1917 1.3859 2.0074 1.7583 1.5719 2.6405 1.0548 1.0909 1.1103 1.2480 2.0270 1.4071 1.3961 1.3639 2.0630 2.3749 5.5301 3.3647 2.1737 1.8526 2.0970 1.3585 2.4741 4.7886 6.1334 6.1713 6.9157 1.0587 1.1019 1.0871 1.0875 1.0913 1.0921 1.0871 1.0961 1.0935 1.1015 1.0973 1.0661 1.0775 0.0007 0.0025 0.0049 0.0054 0.0140 0.0458 0.0529 0.0234 0.1045 0.0881 0.1058 0.1802 0.2202 0.1540 0.2211 0.6280 0.3404 0.1986 0.1395 0.8428 0.4472 0.3819 0.5469 0.9767 1.5732 1.3044 1.4260 1.2954 1.5436 0.5893 0.5685 0.5597 0.5034 1.9294 3.8848 0.5400 1.4204 0.8019 0.6421 0.6974 3.4771 5.1572 0.7643 0.7877 1.1437 2.1917 0.7876 1.3608 0.8990 1.3284 1.2157 1.0979 1.9107 0.8570 0.8948 0.9209 1.0733 1.7813 1.3203 1.4138 1.4129 2.2028 2.6291 6.2659 4.0905 2.6632 2.3627 2.7194 1.7829 3.3103 6.9196 9.2045 9.4965 10.8261 5.3758 5.7577 6.2464 6.2574 6.3337 6.3525 6.3345 6.4108 6.4621 6.5112 6.5538 7.6067 8.0641 0.2394 1.1528 0.9163 0.1068 1.1987 0.4509 0.3247 53.1354 3.0256 15.4537 3.6965 4.5230 10.9379 40.3758 16.4835 5.4391 5.1957 27.9874 92.0220 61.8070 3.9062 11.6965 22.0457 4.5256 128.1301 42.7693 0.1431 2.1791 9.5140 35.5825 43.9649 52.6627 51.7705 5.7631 79.4338 0.0666 8.1228 15.9084 12.9683 4.6382 20.7806 87.8796 0.9403 0.1177 2.8954 2.2241 0.4723 10.4524 44.6163 33.6318 12.0252 8.4166 26.9543 0.0375 2.3884 2.5424 4.2572 3.5357 11.2552 19.9221 12.1906 46.3207 38.5817 6.8143 23.5723 13.7484 1.9237 62.2996 105.3006 177.9644 65.3186 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