Gaussian 09 GINC-KIMIK2097 CBGUSER 000146779 EM64L-G09RevD.01 20-Jul-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 551.9945399999999 0 1 AuxInfo=1/0/N:25,21,23,12,13,9,20,24,11,18,19,16,15,10,22,14,17,2,1,8,7,6,4,5,3/E:(4,5)(12,13)(18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,21.1,24.1/rA:40IIOOO1OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s9;s11;s11;s3;s1s13s14;s2s12s14;s4s5s10;s3;;s18s19;s18;s6s19;s21s22;s7s19;s24;s9;s9;s10;s12;s13;s8;s8;s20;s21;s23;s4;s25;s25;s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3756.inp" -scrdir="/scratch/" chk=000146779.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 000146779 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 40 127 127 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 15.9949146 15.9949146 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 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 5 5 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 6 6 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 18 18 19 19 19 20 21 21 22 23 24 25 25 25 15 16 14 18 17 36 17 22 40 24 10 31 32 10 11 26 27 17 28 12 13 16 29 15 30 15 16 20 21 20 22 24 33 23 34 23 35 25 37 38 39 2.0921 2.0923 1.366 1.3826 1.3585 0.9809 1.2244 1.3628 0.9725 1.2461 1.4611 1.0196 1.02 1.5366 1.5114 1.0987 1.0991 1.519 1.0962 1.385 1.385 1.3948 1.0871 1.3948 1.087 1.3948 1.3949 1.3842 1.3842 1.3949 1.3949 1.4564 1.081 1.3949 1.0859 1.395 1.0867 1.5237 1.0931 1.0933 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 14 17 22 10 10 31 10 10 10 11 11 26 8 8 8 9 9 17 9 9 12 11 11 16 11 11 15 3 3 15 1 1 13 2 2 12 4 4 5 3 3 20 20 20 22 18 18 19 18 18 23 6 6 19 21 21 22 7 7 19 24 24 24 37 37 38 3 4 6 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 18 36 40 31 32 32 11 26 27 26 27 27 9 17 28 17 28 28 12 13 13 16 29 29 15 30 30 15 16 16 13 14 14 12 14 14 5 10 10 20 21 21 22 24 24 19 33 33 23 34 34 19 23 23 22 35 35 19 25 25 37 38 39 38 39 39 117.511 111.8994 109.0762 109.5519 109.8538 105.7584 112.871 110.766 110.3549 109.4405 107.7884 105.3029 109.7735 106.616 107.5198 112.0912 111.8533 108.7511 119.288 119.2827 121.4293 119.2792 119.9234 120.7971 119.2859 119.9751 120.7387 120.0069 120.0004 119.9926 118.218 121.7793 120.0027 118.2139 121.7758 120.0102 122.7745 112.3559 124.849 119.2514 119.211 121.5377 119.998 119.1688 120.8332 119.2355 122.2301 118.5345 119.2353 120.8414 119.9233 120.8831 119.1236 119.9933 120.0002 119.2005 120.7993 121.3734 118.4249 120.2016 110.4272 110.4217 108.9478 111.4252 107.7612 107.7505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 18 18 14 14 36 36 40 40 31 31 31 32 32 32 11 11 11 26 26 26 27 27 27 10 10 26 26 27 27 8 8 9 9 28 28 9 9 13 13 9 9 12 12 11 11 29 29 11 11 30 30 3 3 16 16 3 3 15 15 3 3 21 21 3 3 20 20 22 22 24 24 20 20 24 24 20 20 22 22 18 18 34 34 6 6 19 19 7 7 7 19 19 19 3 3 3 3 4 4 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 14 14 18 18 17 17 22 22 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 17 17 17 17 17 17 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 25 25 25 15 16 20 21 5 10 19 23 9 17 28 9 17 28 8 17 28 8 17 28 8 17 28 12 13 12 13 12 13 4 5 4 5 4 5 16 29 16 29 15 30 15 30 2 14 2 14 1 14 1 14 1 13 1 13 2 12 2 12 19 33 19 33 23 34 23 34 18 33 18 33 6 23 6 23 7 25 7 25 22 35 22 35 21 35 21 35 37 38 39 37 38 39 90.0512 -90.0139 0.0177 179.9978 -0.7614 -179.1841 179.9922 0.0202 61.1552 -177.2208 -60.7342 -54.6076 67.0164 -176.4971 -159.7773 81.9374 -40.5128 77.111 -41.1743 -163.6244 -39.1036 -157.3889 80.1609 90.0185 -89.9966 -146.1362 33.8486 -32.109 147.8759 146.5628 -31.8212 -93.2957 88.3203 30.9004 -147.4836 179.9815 -0.1946 -0.0031 179.8208 -179.9733 -0.1551 0.0112 179.8295 -179.9674 0.0021 0.2103 -179.8203 179.9537 -0.0184 0.1368 -179.8352 -0.0185 179.9525 -179.9535 0.0175 0.024 -179.9443 179.959 -0.0093 179.9901 -0.0274 0.0106 179.993 -179.9879 0.0093 -0.0084 179.9888 -0.0113 -179.9944 179.9878 0.0047 -179.9617 0.0101 0.0392 -179.989 179.9718 0.003 -0.0291 -179.9979 0.0069 179.9917 -179.9903 -0.0055 179.9644 -0.0201 -0.0079 -179.9924 -118.1147 118.2015 0.0516 61.8551 -61.8288 -179.9787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 240 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 40 40 40 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= 15931 NPrTT= 80740 LenC2= 13755 LenP2D= 43285. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 282 RedAO= T EigKep= 3.61D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00134 0.00311 0.00384 0.00618 0.00707 0.01361 0.01646 0.01900 0.01924 0.02094 0.02157 0.02159 0.02161 0.02174 0.02180 0.02186 0.02187 0.02207 0.02218 0.02222 0.02226 0.02233 0.02257 0.02279 0.02290 0.02322 0.02915 0.03328 0.03905 0.04230 0.04611 0.04744 0.05353 0.05536 0.06531 0.07043 0.07299 0.09089 0.13090 0.14303 0.14328 0.15511 0.15853 0.15964 0.15989 0.15999 0.16006 0.16017 0.16029 0.16079 0.16142 0.16234 0.16586 0.17304 0.18451 0.22339 0.22746 0.23284 0.23489 0.23846 0.24050 0.24681 0.24684 0.24963 0.24992 0.25000 0.25008 0.25014 0.25119 0.25574 0.26258 0.27449 0.28023 0.30227 0.30779 0.32448 0.33764 0.33818 0.34021 0.34186 0.34370 0.34566 0.34976 0.35145 0.35161 0.35244 0.35395 0.35628 0.37450 0.38221 0.41470 0.42994 0.43168 0.43342 0.43796 0.44382 0.44962 0.46430 0.46574 0.47241 0.47465 0.47778 0.48321 0.50013 0.50428 0.51239 0.52247 0.53015 0.53967 0.54753 0.55833 0.85367 0.93121 RFO step: Lambda=-2.78551355D-08. 1 2 3 0.00189452 0.00000399 0.00000000 0.00000285 0.00000014 0.00000014 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 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 4.05025 4.04976 2.65889 2.69974 2.63331 1.88478 2.36441 2.63824 1.87458 2.38679 2.76285 1.92859 1.93292 2.99354 2.86685 2.08876 2.09051 2.89001 2.08475 2.67985 2.67909 2.66177 2.06864 2.66460 2.06848 2.67987 2.68131 2.65111 2.66428 2.69168 2.70560 2.84033 2.06411 2.65335 2.06622 2.68502 2.07463 2.90417 2.09125 2.09100 2.08021 2.05927 1.91576 1.92124 2.02889 2.00951 2.00824 1.97338 1.87506 1.85525 1.93967 1.93392 1.88200 1.99390 1.86908 1.91153 1.90050 1.89615 1.89017 2.09892 2.10663 2.07596 2.10202 2.09218 2.08898 2.10050 2.09004 2.09262 2.11289 2.10247 2.06618 2.08611 2.08629 2.11078 2.08803 2.08514 2.11000 2.14317 1.96458 2.17529 2.15481 2.01987 2.10845 2.05366 2.08165 2.14787 2.11882 2.08169 2.08266 2.07347 2.08765 2.12206 2.08645 2.10130 2.09536 2.11658 2.08211 2.08449 2.14424 2.08357 2.05538 1.94723 1.94029 1.87963 1.88742 1.89742 1.91136 1.58990 -1.61448 -0.09715 3.05529 0.00769 3.13172 -3.11159 0.01699 1.20121 -2.97608 -0.93007 -1.22232 0.88357 2.92958 -3.13407 1.06078 -0.99439 1.00255 -1.08578 -3.14095 -1.00853 -3.09686 1.13115 1.38080 -1.69818 -2.79208 0.41213 -0.69991 2.50429 2.25642 -0.90311 -1.86251 1.26114 0.19643 -2.96310 -3.04879 0.08948 0.03128 -3.11363 3.05019 -0.08361 -0.02960 3.11978 -3.13655 0.00052 0.00836 -3.13776 3.13421 -0.00389 -0.01518 3.12990 -0.02267 3.11542 -3.10275 0.03535 0.02295 -3.11412 3.10341 -0.03366 -3.13614 0.01281 -0.00593 -3.14016 3.13106 -0.01086 0.00001 3.14127 0.00794 -3.14102 -3.13388 0.00035 3.12435 -0.00428 -0.01700 3.13755 2.97908 -0.16166 -0.16276 2.97969 0.00362 -3.13892 -3.13764 0.00301 -3.12994 0.01261 -0.00142 3.14112 -1.99968 2.17507 0.08120 1.14109 -0.96735 -3.06122 0.00000 0.00000 -0.00001 0.00001 0.00009 0.00000 -0.00005 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00009 0.00014 0.00018 -0.00008 0.00000 -0.00005 0.00003 -0.00009 -0.00008 -0.00013 -0.00013 0.00003 0.00003 -0.00001 -0.00002 0.00008 0.00001 0.00013 0.00006 -0.00016 -0.00029 0.00013 0.00000 0.00025 0.00024 -0.00002 -0.00003 -0.00013 -0.00001 -0.00012 0.00000 0.00010 0.00004 0.00009 0.00002 0.00049 0.00042 0.00050 0.00043 -0.00008 -0.00006 -0.00007 -0.00004 0.00000 -0.00002 0.00007 0.00005 0.00025 0.00031 0.00016 0.00032 0.00038 0.00022 4.05020 4.04976 2.65890 2.69972 2.63351 1.88479 2.36436 2.63827 1.87458 2.38679 2.76282 1.92848 1.93282 2.99316 2.86690 2.08877 2.09050 2.89012 2.08472 2.67985 2.67906 2.66175 2.06863 2.66463 2.06846 2.67988 2.68129 2.65111 2.66429 2.69168 2.70557 2.84034 2.06410 2.65335 2.06622 2.68501 2.07463 2.90407 2.09128 2.09098 2.08021 2.05930 1.91569 1.92121 2.02930 2.01006 2.00859 1.97314 1.87506 1.85552 1.93952 1.93404 1.88201 1.99407 1.86902 1.91120 1.90055 1.89641 1.89006 2.09889 2.10665 2.07597 2.10202 2.09217 2.08899 2.10050 2.09002 2.09264 2.11297 2.10236 2.06620 2.08606 2.08637 2.11075 2.08804 2.08514 2.11000 2.14316 1.96451 2.17537 2.15485 2.01984 2.10845 2.05366 2.08166 2.14786 2.11881 2.08169 2.08266 2.07347 2.08763 2.12208 2.08646 2.10128 2.09538 2.11658 2.08213 2.08448 2.14420 2.08359 2.05540 1.94712 1.94053 1.87967 1.88731 1.89738 1.91135 1.58847 -1.61586 -0.09563 3.05654 0.00820 3.13257 -3.11143 0.01722 1.20703 -2.97014 -0.92447 -1.21833 0.88769 2.93336 -3.13455 1.06024 -0.99498 1.00241 -1.08599 -3.14121 -1.00881 -3.09721 1.13075 1.38049 -1.69840 -2.79266 0.41164 -0.70049 2.50380 2.25177 -0.90741 -1.86697 1.25703 0.19226 -2.96692 -3.04880 0.08945 0.03119 -3.11375 3.05024 -0.08352 -0.02947 3.11996 -3.13662 0.00052 0.00831 -3.13773 3.13412 -0.00397 -0.01532 3.12978 -0.02264 3.11545 -3.10276 0.03533 0.02303 -3.11412 3.10354 -0.03361 -3.13631 0.01253 -0.00581 -3.14016 3.13131 -0.01062 0.00000 3.14125 0.00781 -3.14102 -3.13400 0.00035 3.12445 -0.00424 -0.01691 3.13758 2.97957 -0.16124 -0.16226 2.98012 0.00354 -3.13898 -3.13771 0.00296 -3.12994 0.01258 -0.00135 3.14117 -1.99943 2.17537 0.08136 1.14141 -0.96698 -3.06099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000009 0.009994 0.001894 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.064684e-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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 6 6 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 18 18 19 19 19 20 21 21 22 23 24 25 25 25 15 16 14 18 17 36 17 22 40 24 10 31 32 10 11 26 27 17 28 12 13 16 29 15 30 15 16 20 21 20 22 24 33 23 34 23 35 25 37 38 39 2.1433 2.143 1.407 1.4286 1.3935 0.9974 1.2512 1.3961 0.992 1.263 1.462 1.0206 1.0229 1.5841 1.5171 1.1053 1.1063 1.5293 1.1032 1.4181 1.4177 1.4085 1.0947 1.41 1.0946 1.4181 1.4189 1.4029 1.4099 1.4244 1.4317 1.503 1.0923 1.4041 1.0934 1.4208 1.0978 1.5368 1.1066 1.1065 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 14 17 22 10 10 31 10 10 10 11 11 26 8 8 8 9 9 17 9 9 12 11 11 16 11 11 15 3 3 15 1 1 13 2 2 12 4 4 5 3 3 20 20 20 22 18 18 19 18 18 23 6 6 19 21 21 22 7 7 19 24 24 24 37 37 38 3 4 6 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 18 36 40 31 32 32 11 26 27 26 27 27 9 17 28 17 28 28 12 13 13 16 29 29 15 30 30 15 16 16 13 14 14 12 14 14 5 10 10 20 21 21 22 24 24 19 33 33 23 34 34 19 23 23 22 35 35 19 25 25 37 38 39 38 39 39 117.9872 109.7648 110.0789 116.2467 115.1364 115.0636 113.0665 107.4328 106.2979 111.1346 110.8052 107.8308 114.242 107.0906 109.5228 108.8906 108.6411 108.2988 120.2595 120.7012 118.9439 120.4369 119.8733 119.6895 120.3497 119.7504 119.8984 121.0596 120.4624 118.3832 119.5254 119.5355 120.9388 119.6354 119.4699 120.8942 122.7948 112.5622 124.6347 123.4617 115.7303 120.8051 117.666 119.2698 123.0642 121.3993 119.272 119.3274 118.8013 119.6137 121.585 119.5447 120.3955 120.0556 121.2713 119.2963 119.4324 122.8559 119.3796 117.7645 111.5679 111.1705 107.6948 108.1409 108.7144 109.5129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 18 18 14 14 36 36 40 40 31 31 31 32 32 32 11 11 11 26 26 26 27 27 27 10 10 26 26 27 27 8 8 9 9 28 28 9 9 13 13 9 9 12 12 11 11 29 29 11 11 30 30 3 3 16 16 3 3 15 15 3 3 21 21 3 3 20 20 22 22 24 24 20 20 24 24 20 20 22 22 18 18 34 34 6 6 19 19 7 7 7 19 19 3 3 3 3 4 4 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 14 14 18 18 17 17 22 22 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 17 17 17 17 17 17 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 25 25 15 16 20 21 5 10 19 23 9 17 28 9 17 28 8 17 28 8 17 28 8 17 28 12 13 12 13 12 13 4 5 4 5 4 5 16 29 16 29 15 30 15 30 2 14 2 14 1 14 1 14 1 13 1 13 2 12 2 12 19 33 19 33 23 34 23 34 18 33 18 33 6 23 6 23 7 25 7 25 22 35 22 35 21 35 21 35 37 38 39 37 38 91.0946 -92.5029 -5.5663 175.0555 0.4403 179.4344 -178.2811 0.9736 68.8244 -170.5166 -53.2889 -70.0338 50.6251 167.8528 -179.5691 60.7781 -56.9744 57.4419 -62.2109 -179.9634 -57.7845 -177.4372 64.8103 79.1141 -97.2987 -159.9741 23.6131 -40.1018 143.4854 129.2836 -51.7441 -106.7141 72.2581 11.2547 -169.773 -174.683 5.1268 1.7924 -178.3978 174.7633 -4.7907 -1.6961 178.75 -179.7108 0.03 0.479 -179.7802 179.5767 -0.223 -0.87 179.3303 -1.299 178.5007 -177.7745 2.0252 1.3151 -178.4261 177.8124 -1.9288 -179.6878 0.7341 -0.3399 -179.918 179.3967 -0.6221 0.0006 179.9818 0.4552 -179.9669 -179.558 0.0198 179.0122 -0.2451 -0.9741 179.7686 170.6888 -9.2622 -9.3252 170.7238 0.2075 -179.847 -179.7733 0.1722 -179.3323 0.7223 -0.0814 179.9732 -114.5732 124.6221 4.6525 65.3795 -55.4252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 551.9945399999999 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2.110508 4.300331 5.272777 4.965315 7.007260 6.305788 6.548601 2.603923 8.926600 9.245972 8.316704 10.336251 10.626506 11.096773 8.934296 7.537529 2.730502 3.238540 2.992024 5.249516 4.681838 1.724013 0.000000 3.831750 4.176222 2.735205 3.802038 5.472339 4.614227 3.971332 6.766697 5.315042 5.348267 4.093303 3.840530 3.694281 2.531736 2.921325 3.103619 4.776766 2.158642 2.178528 1.092279 3.428150 3.437451 3.897058 2.718035 2.499169 5.898199 6.075537 5.062402 4.635417 4.416324 7.396288 7.236063 0.000000 4.921221 4.642466 2.592352 7.995237 9.337606 4.626840 6.266795 10.433184 8.354651 8.973798 6.844782 6.203702 6.288922 3.992824 4.926371 4.819379 8.724576 2.169515 3.960291 3.430454 1.093398 3.460090 2.185221 5.462256 6.289227 8.868717 8.835083 8.684217 6.943996 7.080260 10.890661 10.905665 4.320046 0.000000 6.420587 6.239993 4.567058 8.763787 10.374167 2.678251 5.080386 11.691778 9.956179 10.246689 8.517026 7.896935 7.954015 5.813510 6.642752 6.575601 9.764670 3.417026 3.462397 3.902750 2.164562 2.181083 1.097849 4.757212 6.053737 10.515422 10.545385 9.860628 8.584357 8.677449 12.229964 12.187970 4.994894 2.514117 0.000000 5.480331 6.739687 6.027696 0.997381 2.411117 7.551680 5.625653 4.228008 4.193663 3.301157 4.080634 4.699255 3.995161 5.062865 4.517161 5.147296 1.968896 5.896448 5.334028 4.824313 7.199345 6.756526 7.552482 4.716225 3.225668 4.495844 5.160427 3.419722 5.210377 4.025894 5.128954 4.453265 3.799063 8.055248 8.633566 0.000000 5.669569 5.447131 4.930957 3.020681 5.152223 5.021483 3.127755 6.336878 5.754569 5.140357 5.007999 4.851365 4.949519 4.511057 4.707749 4.603423 4.374437 4.238484 2.945718 2.906879 5.296528 4.336507 5.320591 2.199285 1.106642 6.402620 6.528814 4.691642 5.334037 5.487550 7.005547 6.863236 2.246008 6.299079 6.353820 2.864690 0.000000 4.701357 6.410643 4.917593 3.445955 4.970912 4.854912 3.178034 6.893617 6.135060 5.702404 5.323720 5.520220 4.787681 4.618047 4.412525 5.195429 4.590578 4.186316 2.868398 2.890154 5.184616 4.195367 5.172232 2.194185 1.106511 6.515310 7.084441 5.582976 6.255908 5.065436 7.714535 7.187697 2.349728 6.184661 6.183357 2.854695 1.792077 0.000000 6.494972 7.177911 6.299018 3.966714 5.779807 4.970006 2.493108 7.373062 7.125531 6.350428 6.508967 6.548442 6.257198 6.022508 6.013066 6.313493 5.288614 5.407603 3.501757 4.006710 6.256313 4.712045 5.954544 2.145223 1.100802 7.620321 7.992140 6.036066 7.065455 6.574223 8.141499 7.758447 3.590077 7.325896 6.880224 3.397507 1.793917 1.802730 0.000000 7.473202 7.470550 6.037199 8.780614 10.551119 0.991983 3.679851 12.021810 10.685714 10.650231 9.386280 8.856766 8.856893 7.019500 7.698930 7.699163 9.967057 4.647218 3.272000 4.414143 3.872292 1.970792 2.473146 3.924114 5.436946 11.264008 11.372449 10.214093 9.497032 9.495722 12.632475 12.516101 5.388305 4.592783 2.273904 8.488329 5.974251 5.782942 5.959396 0.000000 0.1177019 0.0960912 0.0819567 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 275 275 275 275 275 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15931 NPrTT= 80740 LenC2= 13748 LenP2D= 42996. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 282 RedAO= T EigKep= 4.16D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 273 274 274 274 274 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1108.65061017834 -1108.09617019035 0.554439987990 -1108.67789455795 -0.581724367601 -1109.04506035732 -0.367165799372 -1109.02186654776 0.023193809565 -1109.09967464642 -0.077808098664 -1109.11111804409 -0.011443397673 -1109.11207293861 -0.000954894515 -1109.11214485714 -0.000071918534 -1109.11215510556 -0.000010248422 -1109.11215591993 -0.000000814362 -1109.11215631616 -0.000000396231 -1109.11215637051 -0.000000054358 -1109.11215639047 -0.000000019960 -1109.11215639397 -0.000000003497 -1109.11215639424 -0.000000000271 -1109.11215639429 -0.000000000045 -1109.11215639430 -0.000000000009 -1109.11215639 18 1.089837249404e+03 -6.733122240821e+03 2.458368750956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738258. IVT= 261150 IEndB= 261150 NGot= 2818572288 MDV= 2022166483 LenX= 2022166483 LenY= 2022086518 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.09243852e-01 -1.58798428e+00 2.96798331e-02 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 53 53 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008197213 -0.000641554 -0.013650557 0.010322422 -0.005537575 0.010880335 0.012683070 -0.036006652 -0.008228669 0.029338618 0.000838919 0.006222424 -0.031576751 0.004557213 -0.023101930 0.005119171 0.023681040 0.004192044 0.017562669 0.026410828 0.003579847 -0.011209250 0.002417753 0.007955867 0.015388629 -0.015020564 -0.006354438 -0.008329215 0.005362997 0.005911651 -0.029718867 0.004308663 -0.000169758 0.004750826 -0.003264338 0.012079370 0.004024401 -0.000255644 -0.013916551 -0.001976213 -0.001525659 -0.000051009 -0.009280048 0.003429531 -0.006904068 -0.007051501 0.000074863 0.009150613 0.006346328 -0.008342131 0.020271033 -0.009137812 0.008348759 0.002343127 -0.011184605 0.007802656 0.002487968 0.003522880 0.005319787 0.001057705 0.015566516 -0.011304091 -0.003492823 0.010866692 -0.008032936 -0.002511105 -0.001680232 -0.014056862 -0.002644348 -0.015603756 0.011952162 0.003922725 0.002858827 0.001827731 -0.000278450 -0.004929847 0.002351432 -0.004450118 -0.003095848 0.003194355 0.006553836 0.006245733 -0.001551236 0.000393204 -0.001320441 -0.001283028 0.004410369 -0.001979033 0.000542759 -0.003886009 0.001498101 0.000656123 0.012723059 -0.010008712 0.005520681 -0.009958512 -0.005776981 -0.000480232 0.000176581 -0.001236953 -0.005755585 -0.001005050 0.007117635 -0.001087633 -0.000840331 -0.001259924 0.007029157 -0.010470576 -0.007242948 -0.005907699 0.003099793 -0.008075429 -0.004758469 -0.003622505 0.002362009 0.003858714 0.000634469 0.017902628 -0.004674236 -0.002509212 0.036006652 0.010025936 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1109.14439337382 -1109.14441355755 -0.000020183726 -1109.14441354281 0.000000014742 -1109.14441367410 -0.000000131294 -1109.14441369412 -0.000000020018 -1109.14441370075 -0.000000006637 -1109.14441370109 -0.000000000340 -1109.14441370111 -0.000000000015 -1109.14441370110 0.000000000010 -1109.14441370 9 1.088079501733e+03 -6.682540748453e+03 2.434268177411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738258. IVT= 261150 IEndB= 261150 NGot= 2818572288 MDV= 2022166483 LenX= 2022166483 LenY= 2022086518 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= 39903 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.03718 0.96321 1.02550 1.05864 0.73963 0.74983 0.83982 0.35861 0.02841 0.03161 0.01681 1.03717 0.96514 0.97225 1.02560 0.82633 0.67818 0.79061 0.48305 0.02609 0.02739 0.02280 1.13228 0.85939 0.93983 0.91488 0.97212 1.14263 1.33350 0.16418 0.36395 0.45624 1.13238 0.85933 0.95551 0.89442 1.08338 1.15951 1.19884 0.31063 0.39265 0.42301 1.13254 0.85914 0.97732 0.85275 1.19174 1.12618 1.05617 0.40455 0.39218 0.24372 1.13235 0.85935 0.95569 0.89886 0.97984 1.16572 1.29857 0.18812 0.38548 0.50950 1.13257 0.85911 0.98036 0.86660 1.23922 1.17609 0.94129 0.34181 0.31021 0.34173 1.15920 0.83131 0.82294 0.75690 0.90561 1.20011 1.00034 0.17389 0.52671 0.20431 1.17430 0.81409 0.72378 0.70080 0.87350 0.85989 0.93534 0.14867 0.12400 0.25201 1.17438 0.81412 0.73662 0.57616 0.82439 0.84950 0.91558 0.04831 0.04786 0.19171 1.17441 0.81397 0.75872 0.39276 0.89502 0.77947 0.90435 -0.12230 0.16658 -0.29965 1.17436 0.81397 0.75147 0.56037 0.89404 0.79024 0.93773 0.05837 0.20139 0.16724 1.17437 0.81397 0.75257 0.56141 0.89965 0.78762 0.93349 0.10894 0.21859 0.12021 1.17436 0.81394 0.76398 0.34028 0.78094 0.85011 0.91963 0.07354 0.13790 -0.36195 1.17452 0.81386 0.73872 0.73574 0.91274 0.82182 0.79516 0.15283 0.29497 0.04067 1.17452 0.81387 0.73900 0.74401 0.89538 0.81266 0.82130 0.15273 0.27300 0.04723 1.17471 0.81385 0.81526 0.23341 0.77424 0.78420 0.85475 0.10022 0.14693 0.10241 1.17443 0.81395 0.77092 0.30941 0.84949 0.84797 0.84206 -0.11188 -0.01015 0.20091 1.17433 0.81388 0.74752 0.48506 0.89306 0.90277 0.81511 -0.21193 -0.10918 0.23441 1.17430 0.81386 0.74808 0.56869 0.95145 0.90329 0.78330 0.15066 0.03547 0.25444 1.17436 0.81407 0.75306 0.55281 0.90413 0.94998 0.76850 0.06693 0.14318 0.22036 1.17445 0.81387 0.77217 0.36192 0.85782 0.86450 0.80271 -0.03799 0.05818 0.18496 1.17432 0.81413 0.74544 0.54232 0.93171 0.89708 0.80670 0.17371 0.01787 0.27446 1.17465 0.81383 0.79055 0.35095 0.89265 0.87464 0.68474 0.06798 0.07260 0.16527 1.17421 0.81422 0.72513 0.72907 0.87445 0.94113 0.91759 0.17293 0.26960 0.20349 0.51065 0.25281 0.51144 0.26242 0.51432 0.22023 0.51285 0.23225 0.51146 0.21473 0.49980 0.21642 0.49396 0.20790 0.51412 0.21326 0.51013 0.22727 0.51245 0.26319 0.47158 0.13844 0.50446 0.24488 0.50631 0.25947 0.50610 0.22982 0.48522 0.16055 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 32 33 34 35 36 37 38 39 40 I I O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.150735 0.145378 -0.278994 -0.409658 -0.236298 -0.373459 -0.188977 -0.581315 -0.606377 -0.178620 0.536662 -0.349191 -0.370827 0.507256 -0.481030 -0.473720 0.200028 0.312898 0.254968 -0.383549 -0.347376 0.147409 -0.377743 0.112151 -0.821827 0.236538 0.226133 0.265452 0.254900 0.273802 0.283788 0.298132 0.272614 0.262597 0.224364 0.389972 0.250661 0.234226 0.264074 0.354222 0.00000 -8.69090645e-01 -1.39226950e+00 2.23217562e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2090 -3.5388 0.5674 4.2101 -142.7341 -195.3382 -173.2374 -8.4244 -13.3856 -6.4989 27.7025 -24.9017 -2.8008 -8.4244 -13.3856 -6.4989 51.2623 141.3868 8.5008 -49.4002 -83.1703 30.8105 -8.1503 39.0324 -8.5180 -9.1385 -6765.0328 -4092.0547 -2629.3982 -113.1280 -272.0261 -396.0453 28.3051 51.3124 71.5867 -2532.7508 -1965.3012 -1127.1447 -33.5585 5.4694 -14.4215 0 -1109.1444137 4.059E-9 1.936E-5 20.5961083,-18.5137683,-2.08234,-6.2633468,-9.9518713,-4.8317639 C01 [X(C17H15I2N1O5)] -0.8690906 -1.3922695 0.2232176 @ 0.000005103 0.000009901 -0.000002228 -0.000003634 -0.000007270 -0.000003976 -0.000023377 0.000003856 -0.000022846 0.000079573 0.000024201 0.000044882 0.000031879 -0.000003039 0.000034002 0.000009609 0.000010154 0.000017205 0.000008931 0.000004026 0.000011847 -0.000005755 -0.000019440 -0.000024541 -0.000004480 0.000017701 -0.000005043 0.000015395 -0.000008704 -0.000001620 0.000004884 -0.000004678 -0.000002578 -0.000009701 -0.000004412 -0.000008192 0.000004707 0.000002551 -0.000011040 0.000019865 -0.000008841 0.000021721 -0.000003742 0.000004934 -0.000016573 0.000002866 0.000000749 -0.000021820 -0.000115538 -0.000029649 -0.000073094 0.000019379 0.000008773 0.000013556 0.000015415 -0.000004600 0.000012331 -0.000006282 -0.000000349 -0.000008061 0.000000371 -0.000001056 0.000005972 -0.000020844 -0.000000355 0.000012151 0.000003090 0.000000600 0.000002628 -0.000041646 0.000008874 0.000007503 0.000051400 -0.000005874 -0.000000898 0.000000686 0.000000160 -0.000012018 -0.000000170 -0.000004347 -0.000011876 -0.000004510 -0.000007413 -0.000005013 -0.000001650 -0.000003764 -0.000008108 0.000003668 0.000006940 -0.000005474 0.000004251 0.000009540 -0.000004117 -0.000005381 -0.000007067 0.000001388 0.000000576 0.000000211 0.000004828 0.000000169 0.000003031 -0.000001752 0.000000948 0.000003682 0.000006835 -0.000006951 0.000002552 -0.000001428 -0.000007698 -0.000008416 0.000012154 -0.000012673 0.000006942 0.000015526 -0.000007756 0.000000000 0.000012337 -0.000000975 -0.000000104 0.000015432 551.9945399999999 AuxInfo=1/0/N:25,21,23,12,13,9,20,24,11,18,19,16,15,10,22,14,17,2,1,8,7,6,4,5,3/E:(4,5)(12,13)(18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,21.1,24.1/rA:40IIOOO1OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s9;s11;s11;s3;s1s13s14;s2s12s14;s4s5s10;s3;;s18s19;s18;s6s19;s21s22;s7s19;s24;s9;s9;s10;s12;s13;s8;s8;s20;s21;s23;s4;s25;s25;s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000146779 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H15I2NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 551.9945399999999 0 1 AuxInfo=1/0/N:25,21,23,12,13,9,20,24,11,18,19,16,15,10,22,14,17,2,1,8,7,6,4,5,3/E:(4,5)(12,13)(18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,21.1,24.1/rA:40IIOOO1OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s9;s11;s11;s3;s1s13s14;s2s12s14;s4s5s10;s3;;s18s19;s18;s6s19;s21s22;s7s19;s24;s9;s9;s10;s12;s13;s8;s8;s20;s21;s23;s4;s25;s25;s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27378.inp" -scrdir="/scratch/" chk=000146779-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 000146779 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 40 127 127 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 15.9949146 15.9949146 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 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 5 5 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000555 0.000110 0.142579 0.027209 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.916799e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2051.0486807334 282 650 282 89 89 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 40 40 40 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 0 0 0 0 0 0 0 0 0 551.9945399999999 AuxInfo=1/0/N:25,21,23,12,13,9,20,24,11,18,19,16,15,10,22,14,17,2,1,8,7,6,4,5,3/E:(4,5)(12,13)(18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,21.1,24.1/rA:40IIOOO1OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s9;s11;s11;s3;s1s13s14;s2s12s14;s4s5s10;s3;;s18s19;s18;s6s19;s21s22;s7s19;s24;s9;s9;s10;s12;s13;s8;s8;s20;s21;s23;s4;s25;s25;s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.158914 0.000000 3.268032 3.252911 0.000000 5.622864 6.125286 5.819529 0.000000 5.782650 7.676826 6.976453 2.322928 0.000000 6.986027 7.039053 5.643377 7.862159 9.666016 0.000000 7.039701 7.153598 6.165376 6.044859 7.964607 2.718812 0.000000 7.668294 7.456104 7.938538 3.479147 2.891475 11.146596 9.442493 0.000000 5.627859 5.621770 5.776348 3.413493 3.153812 9.918836 8.768913 2.559070 0.000000 6.395254 6.159836 6.491280 2.432285 2.465637 9.798834 8.257195 1.462035 1.584111 0.000000 4.434761 4.435561 4.262227 3.398016 3.741948 8.675838 7.825633 3.894672 1.517070 2.587288 0.000000 4.959863 3.092226 3.743806 3.940563 4.891310 8.195320 7.533906 4.648826 2.545738 3.329577 1.418113 0.000000 3.092031 4.960981 3.749798 3.629249 3.714947 8.176356 7.489598 4.782682 2.551001 3.500011 1.417712 2.442726 0.000000 3.098631 3.098022 1.407024 4.725237 5.751562 6.476549 6.433005 6.567650 4.369355 5.133430 2.855487 2.459595 2.460777 0.000000 2.143299 4.426689 2.459616 4.300690 4.819709 7.099389 6.804378 6.055712 3.844597 4.684538 2.453218 2.816816 1.410047 1.418128 0.000000 4.427782 2.143039 2.453003 4.564136 5.771690 7.121310 6.852235 5.949314 3.840391 4.557494 2.453335 1.408547 2.818158 1.418890 2.436670 0.000000 5.763537 6.648839 6.346141 1.393489 1.251193 9.077345 7.381201 2.406367 2.533175 1.529330 3.036163 3.957000 3.359657 5.087811 4.417855 4.884888 0.000000 3.770960 3.776983 1.428639 5.842132 7.286878 4.216970 4.887194 8.453179 6.565872 6.992522 5.108338 4.584313 4.582364 2.430501 3.319174 3.323270 6.638409 0.000000 5.104205 5.280414 3.794408 5.550532 7.342170 2.443407 2.431920 8.762197 7.479760 7.389832 6.261140 5.867173 5.803951 4.289384 4.838714 4.914165 6.707513 2.465597 0.000000 4.036430 4.238610 2.493864 4.879179 6.532478 3.723895 3.686843 7.838317 6.290104 6.409540 4.977162 4.580674 4.506920 2.865755 3.482731 3.577776 5.866940 1.402906 1.424373 0.000000 4.656475 4.503027 2.403672 7.197375 8.664251 3.733323 5.186668 9.855079 7.941624 8.394155 6.464774 5.865393 5.912883 3.687357 4.585304 4.525590 8.036390 1.409877 2.867041 2.445765 0.000000 5.785060 5.818514 4.247811 6.973246 8.722200 1.396094 2.978297 10.134381 8.721693 8.739258 7.415896 6.919278 6.907394 5.104833 5.781178 5.795718 8.104823 2.820968 1.431742 2.443873 2.462005 0.000000 5.580687 5.472580 3.696283 7.669132 9.288643 2.444423 4.392152 10.604021 8.904603 9.161575 7.484914 6.902079 6.936083 4.849948 5.661421 5.620827 8.667850 2.422122 2.471113 2.804903 1.404094 1.420849 0.000000 5.876664 6.165710 5.019730 5.077524 6.971784 2.940604 1.263032 8.466664 7.609443 7.212289 6.609415 6.351403 6.240223 5.201304 5.543905 5.667779 6.367746 3.827009 1.503039 2.526149 4.369328 2.580143 3.870262 0.000000 5.575458 6.220370 5.199067 3.668755 5.547900 4.460803 2.421077 7.119105 6.514431 5.945388 5.721558 5.689269 5.415726 4.966604 5.035326 5.326610 4.977736 4.323549 2.602505 2.925261 5.235745 3.938302 5.066124 1.536823 0.000000 5.561452 6.529628 6.282548 3.885164 2.913327 10.501448 9.357426 2.775637 1.105326 2.186387 2.175423 3.443010 2.685596 4.897926 4.087705 4.618902 2.755533 7.117980 8.064276 6.869245 8.485328 9.302911 9.469295 8.186175 7.041206 0.000000 6.467052 5.634532 6.283052 4.300849 4.127876 10.633056 9.552892 2.760382 1.106251 2.171812 2.171981 2.742368 3.393926 4.900812 4.585119 4.126820 3.464310 7.167427 8.217749 6.999753 8.501106 9.413036 9.519667 8.405582 7.372509 1.787283 0.000000 6.728859 5.532605 6.302500 2.432905 3.312217 9.363912 7.808322 2.105378 2.200831 1.103200 2.803051 3.055425 3.891447 5.011026 4.862683 4.223633 2.148335 6.707816 7.005762 6.086903 8.075906 8.336145 8.787356 6.811342 5.626688 3.090758 2.514987 0.000000 6.054350 3.145484 4.620972 4.332648 5.348177 8.831704 8.075551 4.489114 2.753444 3.351928 2.180778 1.094678 3.437180 3.446895 3.911419 2.170193 4.307127 5.400478 6.559601 5.359864 6.621358 7.602382 7.612919 6.960135 6.283787 3.781339 2.565869 2.853025 0.000000 3.148189 6.055490 4.630702 3.812328 3.248699 8.798395 7.998196 4.728529 2.759826 3.643358 2.179020 3.436390 1.094592 3.449074 2.173718 3.912729 3.276781 5.397358 6.456437 5.245685 6.696376 7.581545 7.667236 6.775335 5.833501 2.456026 3.699750 4.293641 4.344849 0.000000 8.373501 7.555068 8.394410 4.306479 3.900665 11.775327 10.125351 1.020564 2.922677 2.121043 4.305044 4.868979 5.372960 7.018510 6.634901 6.233395 3.346205 8.979335 9.397789 8.440205 10.363030 10.740760 11.155786 9.155067 7.864895 3.242919 2.718026 2.447202 4.493920 5.416718 0.000000 7.713875 8.210665 8.384173 3.874840 2.612782 11.637368 9.919060 1.022856 2.918440 2.110508 4.300330 5.272776 4.965314 7.007259 6.305788 6.548600 2.603922 8.926600 9.245972 8.316703 10.336250 10.626506 11.096772 8.934296 7.537529 2.730502 3.238539 2.992023 5.249515 4.681837 1.724013 0.000000 3.831750 4.176221 2.735205 3.802037 5.472339 4.614228 3.971332 6.766696 5.315042 5.348267 4.093303 3.840530 3.694281 2.531735 2.921325 3.103618 4.776766 2.158642 2.178528 1.092279 3.428150 3.437451 3.897058 2.718036 2.499170 5.898199 6.075536 5.062401 4.635417 4.416323 7.396287 7.236062 0.000000 4.921220 4.642465 2.592351 7.995236 9.337606 4.626841 6.266794 10.433183 8.354651 8.973798 6.844782 6.203702 6.288922 3.992824 4.926371 4.819379 8.724576 2.169514 3.960291 3.430453 1.093397 3.460090 2.185221 5.462256 6.289227 8.868716 8.835082 8.684216 6.943996 7.080260 10.890660 10.905664 4.320046 0.000000 6.420587 6.239992 4.567058 8.763787 10.374167 2.678251 5.080386 11.691777 9.956180 10.246689 8.517026 7.896936 7.954015 5.813510 6.642753 6.575601 9.764671 3.417026 3.462398 3.902751 2.164563 2.181083 1.097850 4.757212 6.053738 10.515422 10.545385 9.860628 8.584358 8.677449 12.229965 12.187970 4.994894 2.514117 0.000000 5.480330 6.739686 6.027696 0.997381 2.411118 7.551679 5.625653 4.228008 4.193664 3.301157 4.080634 4.699255 3.995160 5.062865 4.517162 5.147296 1.968897 5.896448 5.334027 4.824313 7.199345 6.756526 7.552481 4.716225 3.225668 4.495844 5.160427 3.419722 5.210378 4.025893 5.128955 4.453266 3.799063 8.055248 8.633566 0.000000 5.669569 5.447131 4.930958 3.020680 5.152222 5.021483 3.127755 6.336878 5.754570 5.140357 5.007999 4.851366 4.949519 4.511057 4.707750 4.603423 4.374437 4.238485 2.945718 2.906879 5.296528 4.336507 5.320591 2.199286 1.106642 6.402620 6.528814 4.691642 5.334037 5.487549 7.005547 6.863236 2.246009 6.299079 6.353821 2.864690 0.000000 4.701357 6.410643 4.917593 3.445955 4.970912 4.854912 3.178035 6.893616 6.135060 5.702405 5.323720 5.520221 4.787681 4.618047 4.412525 5.195429 4.590578 4.186316 2.868397 2.890154 5.184616 4.195367 5.172231 2.194186 1.106512 6.515310 7.084441 5.582976 6.255908 5.065436 7.714535 7.187697 2.349728 6.184661 6.183358 2.854695 1.792077 0.000000 6.494971 7.177911 6.299018 3.966714 5.779807 4.970006 2.493108 7.373061 7.125532 6.350428 6.508967 6.548443 6.257198 6.022509 6.013066 6.313493 5.288614 5.407603 3.501757 4.006709 6.256313 4.712045 5.954544 2.145223 1.100801 7.620321 7.992140 6.036066 7.065455 6.574223 8.141499 7.758447 3.590077 7.325896 6.880224 3.397507 1.793916 1.802730 0.000000 7.473202 7.470549 6.037200 8.780614 10.551119 0.991984 3.679851 12.021810 10.685715 10.650232 9.386281 8.856767 8.856893 7.019500 7.698931 7.699163 9.967058 4.647218 3.272000 4.414144 3.872292 1.970792 2.473146 3.924114 5.436947 11.264008 11.372450 10.214094 9.497033 9.495722 12.632475 12.516101 5.388305 4.592783 2.273904 8.488329 5.974251 5.782943 5.959396 0.000000 C17H15I2NO5 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 0 0 0 0 0 0 0 0 0 551.9945399999999 AuxInfo=1/0/N:25,21,23,12,13,9,20,24,11,18,19,16,15,10,22,14,17,2,1,8,7,6,4,5,3/E:(4,5)(12,13)(18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,21.1,24.1/rA:40IIOOO1OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s9;s11;s11;s3;s1s13s14;s2s12s14;s4s5s10;s3;;s18s19;s18;s6s19;s21s22;s7s19;s24;s9;s9;s10;s12;s13;s8;s8;s20;s21;s23;s4;s25;s25;s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1177019 0.0960912 0.0819567 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= 15931 NPrTT= 80740 LenC2= 13748 LenP2D= 42996. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 282 RedAO= T EigKep= 4.16D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 272 273 274 274 274 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1108.70700084266 -1108.09327137057 0.613729472089 -1108.69789972773 -0.604628357164 -1109.07805781733 -0.380158089599 -1109.08704579078 -0.008987973449 -1109.14022943345 -0.053183642673 -1109.14362355057 -0.003394117116 -1109.14446568814 -0.000842137575 -1109.14450348503 -0.000037796885 -1109.14451497702 -0.000011491996 -1109.14451588888 -0.000000911856 -1109.14451595626 -0.000000067381 -1109.14451598172 -0.000000025458 -1109.14451598514 -0.000000003421 -1109.14451598661 -0.000000001467 -1109.14451598683 -0.000000000225 -1109.14451598683 0.000000000000 -1109.14451598685 -0.000000000015 -1109.14451599 18 1.088079279185e+03 -6.682539914769e+03 2.434267438864e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738718. IVT= 261610 IEndB= 261610 NGot= 2818572288 MDV= 2022166023 LenX= 2022166023 LenY= 2022086058 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571602 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489290. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 6.34D+02 1.02D+01. AX will form 123 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.86D+02 2.20D+00. 120 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 7.26D-01 1.22D-01. 120 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 5.97D-04 1.64D-03. 104 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 1.06D-07 3.15D-05. 19 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 1.55D-11 2.68D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 3.42D-15 5.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 609 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.730 -4.451 249.987 14.186 6.036 209.685 572.306 -21.766 469.627 18.351 12.239 408.640 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4032.200S 2017-07-20T14:54:40.000+02:00 -18.83002 -18.81910 -18.80172 -18.78443 -18.74507 -13.99730 -10.05372 -10.00132 -9.98823 -9.98675 -9.98126 -9.97853 -9.97838 -9.97154 -9.94898 -9.93982 -9.93882 -9.93234 -9.92920 -9.92882 -9.92867 -9.92635 -9.89881 -1.03528 -1.00386 -0.98438 -0.95519 -0.94057 -0.83499 -0.82075 -0.79656 -0.74396 -0.73236 -0.71730 -0.69708 -0.67903 -0.66623 -0.65277 -0.64599 -0.63547 -0.59668 -0.58270 -0.56580 -0.56107 -0.54237 -0.52391 -0.51242 -0.50215 -0.47533 -0.46801 -0.45255 -0.45060 -0.44194 -0.43362 -0.41670 -0.41154 -0.41103 -0.40768 -0.39954 -0.39902 -0.39301 -0.39235 -0.38060 -0.37490 -0.37029 -0.36031 -0.35660 -0.34990 -0.34810 -0.34353 -0.33845 -0.33617 -0.32221 -0.32096 -0.31214 -0.30974 -0.29534 -0.29312 -0.27415 -0.26274 -0.25253 -0.24863 -0.24650 -0.24189 -0.23297 -0.22673 -0.19983 -0.19833 -0.18985 -0.09610 -0.09371 -0.07588 -0.07074 -0.06725 -0.06440 -0.04111 -0.00828 0.00206 0.02203 0.02889 0.03207 0.03905 0.04100 0.04930 0.04992 0.05174 0.05520 0.06335 0.08961 0.09423 0.10004 0.10173 0.10903 0.11271 0.12304 0.13255 0.13855 0.14086 0.14307 0.14621 0.14919 0.15370 0.16198 0.16482 0.16942 0.17133 0.18127 0.18213 0.19436 0.20216 0.21020 0.21712 0.23018 0.23580 0.24495 0.25758 0.25839 0.26002 0.27016 0.27310 0.27920 0.28246 0.28491 0.29816 0.30129 0.31044 0.31489 0.32037 0.32885 0.33110 0.33366 0.33871 0.34346 0.34977 0.35721 0.35949 0.36436 0.37090 0.37458 0.37976 0.38162 0.39015 0.39715 0.39911 0.40197 0.41466 0.42416 0.42670 0.42918 0.43402 0.43999 0.44140 0.45402 0.45699 0.46617 0.47309 0.47684 0.48318 0.48948 0.49033 0.49539 0.51155 0.51918 0.52235 0.53837 0.54912 0.56279 0.56965 0.59138 0.60212 0.61390 0.62343 0.62591 0.64331 0.65259 0.65411 0.66256 0.68008 0.69043 0.69948 0.71559 0.71983 0.73271 0.75707 0.76150 0.76966 0.77526 0.79792 0.79898 0.80970 0.81555 0.82065 0.83501 0.84629 0.86097 0.87571 0.88357 0.89589 0.90843 0.91134 0.93906 0.95826 0.96233 0.97267 0.98023 0.99303 1.00192 1.00997 1.02987 1.04685 1.06349 1.07858 1.07953 1.09587 1.10704 1.11114 1.13123 1.13838 1.16375 1.17473 1.17874 1.19284 1.20341 1.23537 1.25614 1.27478 1.30618 1.31307 1.39384 1.41251 1.45295 1.47170 1.63551 1.67591 1.71677 1.72631 1.80698 13.05000 13.72302 22.26154 22.28455 22.39094 22.50265 22.51489 22.55097 22.55393 22.58210 22.58355 22.62387 22.62799 22.64488 22.66586 22.67885 22.69535 22.76746 22.77234 31.45868 41.45303 41.51183 41.52662 41.54792 41.57092 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 32 33 34 35 36 37 38 39 40 I I O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.150525 0.145317 -0.278970 -0.409619 -0.236228 -0.373442 -0.188968 -0.581277 -0.606500 -0.178625 0.536602 -0.348966 -0.370765 0.506990 -0.480608 -0.473656 0.199828 0.312723 0.254886 -0.383339 -0.347474 0.147383 -0.377761 0.112172 -0.821907 0.236570 0.226173 0.265471 0.254898 0.273787 0.283803 0.298145 0.272596 0.262638 0.224362 0.389992 0.250691 0.234247 0.264079 0.354229 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 19 20 21 22 23 24 25 I I O O O O O N C C C C C C C C C C C C C C C C C 0.150525 0.145317 -0.278970 -0.019627 -0.236228 -0.019213 -0.188968 0.000671 -0.143757 0.086847 0.536602 -0.094068 -0.096977 0.506990 -0.480608 -0.473656 0.199828 0.312723 0.254886 -0.110744 -0.084837 0.147383 -0.153399 0.112172 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