Gaussian 09 GINC-KIMIK2022 CBGUSER 000203394 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.2410999999998 0 1 AuxInfo=1/0/N:20,21,16,18,17,19,12,14,13,15,8,7,9,10,11,6,5,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:36SO1O1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s5s6;s1;s6;s6;s4s5s8;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s7;s7;s8;s8;s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22829.inp" -scrdir="/scratch/" chk=000203394.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000203394 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 32 16 16 16 14 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 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 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 0 0 0 0 2 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 (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 1 1 1 1 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 2 3 6 8 11 7 11 26 7 9 10 22 23 11 24 25 12 14 13 15 16 27 17 28 18 29 19 30 20 31 21 32 20 33 21 34 35 36 1.4511 1.4461 1.808 1.7605 1.2191 1.4808 1.3979 1.0242 1.5462 1.5162 1.5196 1.1165 1.1234 1.4974 1.1188 1.1205 1.4083 1.4022 1.4045 1.4048 1.3947 1.099 1.3975 1.091 1.3995 1.0886 1.397 1.0989 1.3994 1.0902 1.3973 1.0893 1.3959 1.0896 1.3979 1.0901 1.0887 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 7 7 11 1 1 1 7 7 9 5 5 5 6 6 22 1 1 1 11 11 24 6 6 12 6 6 13 4 4 5 9 9 16 10 10 17 9 9 18 10 10 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 19 19 19 20 20 20 21 21 21 3 6 8 6 8 8 11 26 26 7 9 10 9 10 10 6 22 23 22 23 23 11 24 25 24 25 25 12 14 14 13 15 15 5 8 8 16 27 27 17 28 28 18 29 29 19 30 30 20 31 31 21 32 32 20 33 33 21 34 34 18 35 35 19 36 36 118.4553 107.9833 108.298 110.9825 108.1681 101.6084 128.106 115.3762 116.3531 104.1702 108.1126 111.4934 114.7822 106.9115 111.2071 114.0544 108.572 108.9339 109.3951 109.26 106.3397 116.0331 111.5745 110.864 108.283 107.6391 101.369 119.0918 122.1638 118.7207 120.2496 120.7848 118.9103 117.8216 122.7288 119.421 120.5906 120.4811 118.9283 120.5087 120.5487 118.9422 120.5075 121.0699 118.4226 120.3502 121.4319 118.2178 120.3047 119.6347 120.0605 120.2898 119.6776 120.0326 120.389 119.5705 120.0404 120.4531 119.4938 120.0531 119.4662 120.2046 120.3289 119.4701 120.2825 120.2474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 6 6 6 11 11 11 26 26 26 7 7 26 26 1 1 1 9 9 9 10 10 10 1 1 7 7 10 10 1 1 7 7 9 9 1 1 24 24 25 25 6 6 14 14 6 6 12 12 6 6 15 15 6 6 13 13 9 9 27 27 10 10 28 28 9 9 29 29 10 10 30 30 12 12 31 31 13 13 32 32 14 14 33 33 15 15 34 34 1 1 1 1 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 7 9 10 7 9 10 7 9 10 11 24 25 11 24 25 11 24 25 6 22 23 6 22 23 4 8 4 8 5 22 23 5 22 23 5 22 23 12 14 12 14 12 14 13 15 13 15 13 15 4 5 4 5 4 5 16 27 16 27 18 29 18 29 17 28 17 28 19 30 19 30 20 31 20 31 21 32 21 32 20 33 20 33 21 34 21 34 18 35 18 35 19 36 19 36 16 35 16 35 17 36 17 36 50.9555 173.4658 -63.9971 -177.6675 -55.1573 67.3798 -62.8515 59.6587 -177.8041 -68.3808 166.9681 54.7854 162.0732 37.4221 -74.7606 45.1912 -79.4599 168.3574 -28.8167 -151.0668 93.5278 156.0615 33.8114 -81.5941 -176.7205 5.1703 -1.6393 -179.7484 57.1935 178.9908 -64.972 -60.8236 60.9738 177.0109 175.3407 -62.8619 53.1752 55.8548 -125.9368 171.6215 -10.1702 -66.8572 111.3512 -141.8532 40.8823 104.8985 -72.366 -21.1106 161.6249 164.4819 -17.506 -69.1929 108.8192 39.6457 -142.3422 179.8531 -0.2162 1.5825 -178.4867 -179.858 0.0373 -1.6432 178.2521 -178.7644 1.4503 -1.4489 178.7657 178.8278 -1.2675 1.5272 -178.5681 -0.5508 179.5466 179.5174 -0.3852 0.5093 -179.4533 -179.7019 0.3354 0.6777 -179.3882 -179.2203 0.7137 -0.6701 179.2504 179.4223 -0.6573 -0.4428 179.7657 179.4594 -0.3321 0.3705 -179.6573 -179.667 0.3052 0.3811 -179.8277 -179.5526 0.2386 -0.2902 179.7376 179.7898 -0.1824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 12880 NPrTT= 65465 LenC2= 11770 LenP2D= 38188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.49D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00380 0.00722 0.00800 0.00903 0.01084 0.01211 0.01563 0.01777 0.02036 0.02052 0.02064 0.02090 0.02102 0.02105 0.02112 0.02115 0.02120 0.02121 0.02123 0.02124 0.02131 0.02136 0.02161 0.02292 0.02644 0.02791 0.03043 0.04844 0.05261 0.05614 0.05863 0.07408 0.07701 0.08396 0.09244 0.09522 0.09756 0.10244 0.11119 0.12119 0.12577 0.15479 0.15894 0.15990 0.15998 0.16000 0.16000 0.16000 0.16014 0.16027 0.16029 0.16084 0.16240 0.18052 0.18892 0.21118 0.22001 0.22011 0.22035 0.22084 0.23215 0.23849 0.24826 0.24892 0.27492 0.30375 0.31067 0.31106 0.31634 0.31763 0.31956 0.32172 0.32724 0.33757 0.33952 0.34318 0.34783 0.34795 0.34836 0.34881 0.34940 0.34981 0.35338 0.35837 0.37434 0.41584 0.41886 0.41959 0.42160 0.43731 0.44091 0.45125 0.45366 0.45611 0.45818 0.46002 0.46087 0.46269 0.48431 0.50513 0.94362 0.97015 RFO step: Lambda=-4.89740085D-07. 1 2 3 0.00227636 0.00000199 0.00000000 0.00000114 0.00000028 0.00000028 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 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.11321 3.09200 4.08963 3.64425 2.39536 2.80053 2.61503 1.93808 2.91189 2.84523 2.86404 2.09291 2.09151 2.88117 2.08182 2.07923 2.69441 2.68705 2.68900 2.69439 2.66341 2.06825 2.66630 2.06728 2.66758 2.06647 2.66398 2.07095 2.67361 2.06956 2.67004 2.07016 2.67150 2.06995 2.67220 2.06997 2.07012 2.07021 2.08713 1.87859 1.84932 2.00433 1.90527 1.69193 2.29060 2.01623 1.95772 1.69553 1.81827 1.85790 2.06383 1.94141 2.03426 2.04414 1.86969 1.91597 1.87275 1.88367 1.87022 1.99385 1.83370 1.83788 1.94013 1.92052 1.93396 2.08225 2.13067 2.06996 2.09997 2.11220 2.06944 2.11490 2.06107 2.10523 2.10460 2.08656 2.09182 2.10641 2.09140 2.08532 2.10529 2.09965 2.07822 2.10164 2.09592 2.08439 2.10011 2.08609 2.09698 2.10010 2.08662 2.09646 2.09969 2.08771 2.09577 2.10420 2.08381 2.09516 2.08659 2.09926 2.09733 2.08446 2.09905 2.09967 0.82345 2.94540 -1.17818 -3.08801 -0.96605 1.19355 -1.08294 1.03902 -3.08456 -1.11250 3.03992 0.99671 2.90150 0.77073 -1.27248 0.81825 -1.31251 2.92746 -0.71312 -2.81613 1.44201 2.65409 0.55108 -1.47396 -2.97837 0.23214 -0.05654 -3.12921 1.07472 -3.10708 -1.09680 -0.85111 1.25027 -3.02263 3.00832 -1.17348 0.83680 1.05217 -2.11598 2.90824 -0.25991 -0.98852 2.12652 -2.33513 0.86762 2.12055 -0.95988 -0.31641 2.88634 2.77720 -0.43123 -1.43463 1.64012 0.71452 -2.49391 3.12156 -0.04187 0.00560 3.12534 -3.10699 0.02626 0.00823 3.14148 -3.07773 0.05243 0.00418 3.13434 3.09061 -0.10475 0.00913 3.09696 -0.01227 3.12727 -3.13196 0.00759 -0.01021 3.13293 -3.14041 0.00273 -0.01547 3.13152 3.13436 -0.00183 -0.01657 3.11813 -3.10475 0.02994 0.00506 -3.13782 -3.13447 0.00583 0.00288 -3.13376 -3.14028 0.00626 0.00874 -3.13156 -3.13827 0.00461 0.01048 -3.13607 -3.12417 0.01247 -0.00012 0.00025 0.00003 0.00015 0.00007 0.00010 -0.00002 -0.00005 -0.00009 -0.00004 0.00013 -0.00001 -0.00001 -0.00008 -0.00002 -0.00003 0.00003 0.00004 0.00008 -0.00001 -0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00007 0.00003 0.00000 -0.00006 0.00007 -0.00002 0.00000 0.00003 0.00003 -0.00002 -0.00001 -0.00003 -0.00003 0.00001 0.00005 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00005 0.00000 -0.00006 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00005 -0.00002 -0.00004 0.00003 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00004 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00006 0.00000 -0.00003 0.00002 -0.00002 -0.00002 -0.00003 0.00005 0.00005 0.00004 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00003 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-0.00054 0.00080 0.00005 0.00004 -0.00026 -0.00010 -0.00024 -0.00024 0.00032 0.00008 0.00009 -0.00017 -0.00005 -0.00004 0.00007 -0.00004 0.00005 -0.00015 -0.00010 -0.00005 0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00005 0.00002 -0.00002 -0.00005 -0.00002 -0.00006 -0.00002 -0.00005 -0.00001 0.00000 0.00001 -0.00015 0.00039 0.00042 -0.00002 -0.00030 -0.00037 0.00006 0.00000 0.00033 0.00011 -0.00059 0.00081 0.00016 -0.00079 0.00040 0.00021 0.00008 0.00005 -0.00006 -0.00021 -0.00010 -0.00035 -0.00036 0.00013 0.00042 -0.00023 0.00039 -0.00004 0.00003 0.00004 -0.00005 -0.00004 -0.00001 -0.00008 -0.00035 0.00039 -0.00003 0.00004 -0.00001 -0.00001 0.00005 -0.00003 -0.00001 -0.00017 0.00018 0.00005 -0.00017 0.00013 -0.00002 0.00007 -0.00005 -0.00003 0.00008 -0.00004 -0.00006 0.00008 -0.00002 -0.00004 0.00010 -0.00005 0.00008 -0.00004 -0.00004 0.00005 0.00000 -0.00004 -0.00030 -0.00027 0.00029 -0.00014 -0.00011 0.00044 -0.00070 -0.00067 -0.00012 0.00004 -0.00002 -0.00036 0.00014 0.00007 -0.00027 0.00043 0.00036 0.00002 0.00265 0.00253 0.00258 0.00027 0.00014 0.00019 -0.00348 -0.00271 -0.00118 -0.00042 -0.00040 -0.00021 -0.00045 0.00018 0.00038 0.00013 0.00033 0.00052 0.00027 0.00114 0.00243 0.00096 0.00226 0.00033 0.00162 -0.00247 -0.00058 -0.00266 -0.00077 -0.00242 -0.00053 0.00162 0.00089 0.00122 0.00049 0.00186 0.00112 0.00078 0.00080 -0.00047 -0.00045 -0.00081 -0.00093 0.00047 0.00036 0.00095 0.00104 -0.00089 -0.00080 -0.00095 -0.00066 0.00091 0.00120 0.00018 0.00000 0.00016 -0.00002 0.00034 0.00004 0.00025 -0.00005 -0.00019 -0.00014 -0.00007 -0.00002 -0.00037 -0.00022 -0.00066 -0.00050 0.00011 0.00001 0.00030 0.00020 0.00022 -0.00028 0.00051 0.00002 -0.00011 -0.00001 -0.00016 -0.00006 -0.00020 0.00030 -0.00035 0.00014 3.11291 3.09232 4.08910 3.64506 2.39541 2.80057 2.61477 1.93798 2.91165 2.84499 2.86436 2.09299 2.09160 2.88100 2.08176 2.07919 2.69448 2.68701 2.68905 2.69424 2.66331 2.06821 2.66633 2.06723 2.66760 2.06648 2.66397 2.07100 2.67363 2.06955 2.66999 2.07014 2.67143 2.06994 2.67215 2.06996 2.07012 2.07021 2.08698 1.87897 1.84975 2.00432 1.90497 1.69155 2.29066 2.01623 1.95805 1.69564 1.81768 1.85871 2.06399 1.94062 2.03466 2.04435 1.86976 1.91602 1.87269 1.88346 1.87012 1.99349 1.83335 1.83801 1.94055 1.92029 1.93435 2.08221 2.13070 2.07000 2.09992 2.11216 2.06943 2.11482 2.06072 2.10562 2.10456 2.08661 2.09181 2.10640 2.09145 2.08529 2.10528 2.09948 2.07840 2.10169 2.09576 2.08452 2.10009 2.08617 2.09692 2.10007 2.08670 2.09641 2.09963 2.08779 2.09576 2.10415 2.08391 2.09511 2.08667 2.09922 2.09729 2.08450 2.09905 2.09962 0.82315 2.94514 -1.17788 -3.08815 -0.96617 1.19400 -1.08364 1.03834 -3.08468 -1.11245 3.03990 0.99635 2.90164 0.77081 -1.27275 0.81868 -1.31215 2.92748 -0.71047 -2.81360 1.44459 2.65436 0.55123 -1.47377 -2.98185 0.22943 -0.05772 -3.12963 1.07431 -3.10729 -1.09726 -0.85093 1.25065 -3.02250 3.00865 -1.17295 0.83708 1.05331 -2.11354 2.90920 -0.25765 -0.98819 2.12815 -2.33760 0.86704 2.11789 -0.96065 -0.31883 2.88581 2.77883 -0.43034 -1.43341 1.64061 0.71637 -2.49279 3.12234 -0.04107 0.00513 3.12490 -3.10780 0.02533 0.00870 -3.14135 -3.07678 0.05347 0.00329 3.13354 3.08966 -0.10540 0.01004 3.09816 -0.01209 3.12727 -3.13180 0.00756 -0.00988 3.13298 -3.14017 0.00269 -0.01566 3.13138 3.13429 -0.00185 -0.01694 3.11791 -3.10541 0.02944 0.00518 -3.13780 -3.13417 0.00603 0.00310 -3.13404 -3.13977 0.00628 0.00863 -3.13157 -3.13843 0.00455 0.01028 -3.13577 -3.12453 0.01261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000253 0.000035 0.009338 0.002277 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.045481e-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 1 1 1 1 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 2 3 6 8 11 7 11 26 7 9 10 22 23 11 24 25 12 14 13 15 16 27 17 28 18 29 19 30 20 31 21 32 20 33 21 34 35 36 1.6474 1.6362 2.1641 1.9285 1.2676 1.482 1.3838 1.0256 1.5409 1.5056 1.5156 1.1075 1.1068 1.5247 1.1017 1.1003 1.4258 1.4219 1.423 1.4258 1.4094 1.0945 1.4109 1.094 1.4116 1.0935 1.4097 1.0959 1.4148 1.0952 1.4129 1.0955 1.4137 1.0954 1.4141 1.0954 1.0955 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 2 2 2 3 3 6 7 7 11 1 1 1 7 7 9 5 5 5 6 6 22 1 1 1 11 11 24 6 6 12 6 6 13 4 4 5 9 9 16 10 10 17 9 9 18 10 10 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 19 19 19 20 20 20 21 21 21 3 6 8 6 8 8 11 26 26 7 9 10 9 10 10 6 22 23 22 23 23 11 24 25 24 25 25 12 14 14 13 15 15 5 8 8 16 27 27 17 28 28 18 29 29 19 30 30 20 31 31 21 32 32 20 33 33 21 34 34 18 35 35 19 36 36 119.5837 107.6351 105.9585 114.8399 109.1638 96.9402 131.2416 115.5213 112.169 97.1466 104.1793 106.4499 118.2489 111.2344 116.5543 117.1205 107.1251 109.7769 107.3007 107.9262 107.1555 114.239 105.0635 105.3027 111.1613 110.0377 110.8079 119.3044 122.0784 118.6002 120.3194 121.0201 118.5702 121.1748 118.0908 120.6209 120.5845 119.5513 119.8524 120.6884 119.8285 119.4799 120.624 120.3008 119.0734 120.415 120.0874 119.4266 120.3276 119.5244 120.1479 120.3271 119.5547 120.1182 120.3033 119.617 120.0791 120.5615 119.3936 120.0437 119.5531 120.2787 120.1682 119.4307 120.2666 120.3021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 6 6 6 11 11 11 26 26 26 7 7 26 26 1 1 1 9 9 9 10 10 10 1 1 7 7 10 10 1 1 7 7 9 9 1 1 24 24 25 25 6 6 14 14 6 6 12 12 6 6 15 15 6 6 13 13 9 9 27 27 10 10 28 28 9 9 29 29 10 10 30 30 12 12 31 31 13 13 32 32 14 14 33 33 15 15 34 1 1 1 1 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 7 9 10 7 9 10 7 9 10 11 24 25 11 24 25 11 24 25 6 22 23 6 22 23 4 8 4 8 5 22 23 5 22 23 5 22 23 12 14 12 14 12 14 13 15 13 15 13 15 4 5 4 5 4 5 16 27 16 27 18 29 18 29 17 28 17 28 19 30 19 30 20 31 20 31 21 32 21 32 20 33 20 33 21 34 21 34 18 35 18 35 19 36 19 36 16 35 16 35 17 36 17 47.1799 168.7592 -67.5045 -176.9299 -55.3507 68.3856 -62.0478 59.5314 -176.7322 -63.7413 174.1748 57.1073 166.2437 44.1598 -72.9076 46.8825 -75.2014 167.7311 -40.859 -161.3522 82.6213 152.0681 31.5748 -84.4516 -170.6479 13.3009 -3.2394 -179.2906 61.5767 -178.0226 -62.8423 -48.7653 71.6354 -173.1842 172.3641 -67.2352 47.9452 60.2848 -121.2365 166.6296 -14.8916 -56.638 121.8408 -133.7929 49.7112 121.4988 -54.997 -18.1288 165.3754 159.122 -24.7075 -82.1985 93.972 40.9388 -142.8907 178.8525 -2.3991 0.3206 179.069 -178.0175 1.5044 0.4715 -180.0066 -176.341 3.004 0.2397 179.5847 177.0787 -6.0017 0.5229 177.4425 -0.7032 179.1795 -179.4479 0.4348 -0.5852 179.5039 -179.9325 0.1567 -0.8865 179.423 179.5858 -0.1047 -0.9492 178.6555 -177.8891 1.7156 0.2902 -179.7837 -179.5918 0.3343 0.1649 -179.5515 -179.9247 0.3588 0.501 -179.4252 -179.8099 0.2639 0.6003 -179.6834 -179.0018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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3.914144 4.060458 3.436176 3.756088 4.464220 5.394199 6.564604 5.701373 2.833308 0.000000 4.357306 5.349531 5.372218 4.048064 2.558701 2.793170 2.648570 3.932264 2.187857 3.954989 3.312543 3.446402 4.315726 1.093530 5.118257 3.917250 5.642397 2.165339 6.277726 3.433971 6.505778 2.411177 3.747151 3.740480 4.996446 2.801819 4.355280 3.861145 0.000000 2.892974 2.276341 3.857124 5.881722 4.122329 2.780889 2.945636 4.499342 4.234840 2.191032 4.721079 4.854562 3.446936 5.320657 1.095901 6.261096 3.920503 6.629504 2.169413 7.034925 3.439518 3.541367 2.211265 5.173448 5.006386 4.821317 4.471510 4.358125 5.345677 0.000000 5.149918 6.760128 4.485038 7.138087 6.354271 4.698883 6.033296 5.418438 3.450699 5.158643 6.261621 2.169594 4.835008 3.918951 6.391651 1.095165 5.845770 3.438787 7.174630 2.181161 6.948792 6.362277 6.829380 4.556777 6.174795 7.163157 2.493912 4.099799 5.012367 6.903041 0.000000 6.215391 6.808223 6.315553 9.154319 7.064153 4.719049 5.691565 7.651778 4.960805 3.450618 7.930364 4.898435 2.171557 5.770607 3.920659 5.657388 1.095481 6.415542 3.436687 6.373331 2.179404 5.448760 5.868169 7.627013 8.544829 7.662331 4.662984 2.489654 6.183380 5.015972 5.987151 0.000000 6.027994 7.352018 6.542456 5.525803 4.800794 4.732029 5.044954 5.363596 3.449948 5.772983 5.079096 3.919159 5.701101 2.172746 7.122352 3.438703 6.975514 1.095373 8.174861 2.179586 8.119467 4.850654 6.150831 4.682334 6.341342 5.018132 5.013593 4.850999 2.484335 7.490303 4.347492 7.214356 0.000000 5.150330 4.596576 5.638168 8.340828 6.431255 4.727538 5.077141 6.909073 5.993729 3.448699 7.168495 6.354704 3.915495 7.107982 2.168629 7.681880 3.435863 8.311867 1.095384 8.571000 2.179551 5.297090 4.402049 7.468320 7.413919 7.028040 5.799420 5.009418 7.196258 2.485926 8.158001 4.345454 9.189336 0.000000 6.346366 7.926820 6.211622 6.919753 6.332301 5.449840 6.350589 5.984392 3.944794 6.248333 6.325695 3.442787 5.924399 3.443000 7.638915 2.182806 7.078285 2.180615 8.556491 1.095461 8.321574 6.406997 7.373574 5.035941 6.847832 6.858926 4.344531 4.964983 4.335951 8.120817 2.517188 7.149872 2.513206 9.603692 0.000000 6.470905 6.472406 6.670964 9.723560 7.622069 5.460337 6.152182 8.197254 6.285418 3.946151 8.485883 6.390206 3.442698 7.301408 3.444718 7.462839 2.181015 8.247708 2.182422 8.327926 1.095507 6.069415 5.859077 8.474136 8.902922 8.211175 5.891526 4.340099 7.544020 4.341992 7.805506 2.514792 9.098604 2.515260 9.229164 0.000000 0.3697245 0.2748871 0.2061354 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= 241 241 241 241 241 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 65465 LenC2= 11667 LenP2D= 37499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.89D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 242 242 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1295.09003658452 -1294.81279858946 0.277237995057 -1295.48442174800 -0.671623158535 -1295.33058242130 0.153839326701 -1295.65450231426 -0.323919892960 -1295.71812301674 -0.063620702485 -1295.72163438947 -0.003511372725 -1295.72243841126 -0.000804021790 -1295.72247612483 -0.000037713567 -1295.72247947672 -0.000003351898 -1295.72234812709 0.000131349630 -1295.72234845573 -0.000000328632 -1295.72234852640 -0.000000070674 -1295.72234889601 -0.000000369610 -1295.72234892394 -0.000000027930 -1295.72234892564 -0.000000001697 -1295.72234892584 -0.000000000205 -1295.72234892582 0.000000000020 -1295.72234892585 -0.000000000025 -1295.72234893 19 1.292424658069e+03 -6.876447181434e+03 2.368970520908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.60540709e-01 1.35180640e+00 -1.55280313e+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 32 33 34 35 36 16 8 8 8 7 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 -0.062358799 0.048748582 -0.078375717 0.056404493 -0.180430706 -0.013195958 0.040137701 0.094528519 0.163145874 -0.068435135 -0.016240871 -0.000701293 0.013990997 0.006557348 0.005629100 0.012098587 0.025602826 -0.053815235 0.001072585 -0.012078720 -0.009850650 -0.070050226 0.007649062 0.011836461 -0.003108814 -0.004153070 0.000336881 -0.001042634 -0.001774893 0.005890599 0.049084524 0.005919729 -0.027546277 0.009923011 -0.001064351 0.013126241 -0.004389607 0.009010212 -0.003139899 -0.002014856 -0.003213637 -0.007232766 0.000320544 -0.016665815 0.003308181 0.000960097 0.006601610 0.007019222 0.003555641 0.007639825 -0.004193119 -0.004490647 0.002697850 -0.009765596 0.006105077 -0.006434855 0.001782356 -0.004465304 0.009858757 0.001832131 0.010616861 -0.000021317 0.000183740 -0.001338350 -0.000997923 0.007326264 -0.002154202 0.009886818 0.001902706 0.011312193 -0.003146539 -0.005355845 0.013125002 0.000107380 -0.005968869 -0.005080082 -0.001424304 0.004029269 -0.002052188 0.000905005 -0.004654702 -0.001626066 0.001350557 0.000549704 -0.001147221 -0.002618643 -0.001884602 -0.000226678 0.004518510 -0.000803936 0.000755590 0.001871501 0.002810795 0.001598884 0.003568357 -0.001633542 -0.001992622 0.001412407 -0.003270830 0.001994990 -0.002891900 0.000983919 -0.002056324 0.004267285 -0.000062162 0.004972978 0.000455404 -0.000242447 0.180430706 0.031199382 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1295.81517356585 -1295.81519389039 -0.000020324543 -1295.81518236709 0.000011523303 -1295.81519432011 -0.000011953021 -1295.81519478729 -0.000000467179 -1295.81519485989 -0.000000072598 -1295.81519486629 -0.000000006403 -1295.81519486671 -0.000000000420 -1295.81519486681 -0.000000000097 -1295.81519486682 -0.000000000013 -1295.81519487 10 1.290330214624e+03 -6.732625403378e+03 2.298833356816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 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 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -88.268809 -18.764151 -18.760640 -18.757976 -14.055559 -10.033412 -9.990423 -9.978864 -9.958639 -9.946029 -9.942860 -9.932285 -9.929630 -9.928749 -9.926176 -9.925002 -9.924382 -9.923484 -9.922414 -9.920685 -9.918450 -7.862129 -5.882536 -5.880556 -5.877746 -0.973769 -0.955100 -0.875660 -0.868432 -0.813783 -0.793885 -0.757628 -0.728908 -0.699143 -0.698687 -0.689774 -0.682683 -0.624529 -0.604121 -0.574266 -0.569294 -0.560020 -0.553632 -0.521166 -0.498413 -0.478815 -0.468868 -0.457413 -0.452634 -0.447661 -0.433335 -0.428716 -0.417224 -0.413049 -0.410203 -0.395599 -0.393390 -0.390879 -0.385438 -0.379200 -0.369863 -0.365108 -0.347809 -0.345395 -0.339228 -0.333518 -0.325082 -0.319244 -0.314407 -0.266984 -0.254799 -0.250700 -0.246558 -0.242409 -0.238887 -0.236841 -0.232666 -0.227388 -0.213490 -0.118123 -0.067583 -0.062068 -0.058529 -0.050515 -0.045571 -0.025007 -0.009500 0.008402 0.035237 0.069570 0.077926 0.079019 0.080383 0.094050 0.098035 0.102068 0.113344 0.118133 0.120286 0.124723 0.127616 0.139215 0.143241 0.149015 0.153209 0.157241 0.164836 0.175503 0.187550 0.192279 0.195979 0.210748 0.215119 0.222879 0.232764 0.237441 0.244679 0.249798 0.256963 0.263170 0.266243 0.275173 0.276741 0.283917 0.289498 0.301296 0.311893 0.317126 0.323204 0.325623 0.333466 0.340741 0.344656 0.349076 0.354050 0.358701 0.365911 0.372623 0.375059 0.387440 0.389440 0.392826 0.398545 0.402927 0.408350 0.416543 0.425260 0.428385 0.436791 0.453509 0.458154 0.464485 0.469376 0.477390 0.490305 0.498747 0.510502 0.513452 0.538441 0.550838 0.569186 0.579158 0.586495 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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 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74110 1.22726 0.97900 1.00480 1.13966 0.61884 1.79700 1.79599 1.79722 0.21022 0.20894 0.20953 0.68902 0.68996 0.69718 0.52237 0.33617 0.42802 1.13285 0.85894 0.97576 1.02252 1.21203 0.83420 1.21266 0.50057 0.30567 0.50302 1.13288 0.85889 0.98038 1.02131 1.22559 1.11814 0.90923 0.50976 0.44240 0.34069 1.13255 0.85915 0.97635 0.86397 1.04492 1.03614 1.28553 0.24747 0.36279 0.43726 1.15917 0.83117 0.82480 0.70384 0.95869 1.16714 0.98252 0.07971 0.44984 0.16622 1.17456 0.81358 0.72074 0.73655 0.89760 0.85977 0.74031 0.03348 0.06110 0.17295 1.17429 0.81412 0.72583 0.67465 0.77311 0.94186 0.92666 0.07332 0.21733 0.18177 1.17436 0.81399 0.73144 0.76669 0.77244 0.97746 0.90158 0.11050 0.25348 0.14423 1.17434 0.81385 0.74375 0.45474 0.84829 0.86127 0.89386 0.06598 -0.08074 -0.11294 1.17437 0.81388 0.74819 0.42947 0.86754 0.92455 0.80103 -0.17297 -0.25629 0.20557 1.17455 0.81422 0.79399 0.22257 0.84885 0.75436 0.87676 0.02990 0.13923 0.12800 1.17439 0.81394 0.75454 0.55716 0.83007 0.88732 0.89290 0.21808 0.04119 0.17264 1.17440 0.81395 0.75388 0.57056 0.92828 0.92325 0.75687 0.04679 0.18304 0.23086 1.17439 0.81397 0.75220 0.57003 0.81406 0.90627 0.89086 0.16939 0.06486 0.21673 1.17437 0.81397 0.75279 0.57634 0.92886 0.93477 0.75249 0.04633 0.18591 0.21865 1.17441 0.81411 0.75451 0.54227 0.81444 0.89868 0.89472 0.13013 0.09976 0.13337 1.17441 0.81411 0.75501 0.53130 0.91913 0.92670 0.76153 0.02185 0.09441 0.24039 1.17441 0.81411 0.75413 0.53687 0.82690 0.88845 0.89224 0.21280 0.03751 0.10382 1.17441 0.81409 0.75483 0.54518 0.92349 0.92615 0.75610 0.04031 0.09182 0.23236 1.17443 0.81414 0.75686 0.55020 0.81485 0.90972 0.87265 0.16170 0.15156 0.02814 1.17443 0.81413 0.75738 0.54218 0.94381 0.90480 0.74876 0.14146 -0.01769 0.22308 0.50781 0.24415 0.50679 0.18782 0.49810 0.19074 0.49838 0.18502 0.48992 0.17577 0.50930 0.18686 0.51471 0.22337 0.51763 0.23529 0.50738 0.19238 0.51477 0.24500 0.51541 0.25233 0.51510 0.25065 0.51508 0.25012 0.51488 0.24857 0.51521 0.24939 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 S O O O N 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 0.907716 -0.558242 -0.539261 -0.246127 -0.323100 -0.210629 -0.502951 -0.646177 0.337600 0.464665 0.217558 -0.342234 -0.381864 -0.372765 -0.384494 -0.256405 -0.238842 -0.241219 -0.258732 -0.234246 -0.232344 0.248043 0.305390 0.311161 0.316604 0.334317 0.303843 0.261914 0.247072 0.300242 0.240236 0.232262 0.234250 0.234807 0.236557 0.235396 0.00000 8.66572626e-01 1.74733911e+00 -1.96919729e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2026 4.4413 -5.0052 7.0448 -131.2596 -129.3935 -134.6067 -10.3303 -1.8369 7.0172 0.4937 2.3598 -2.8534 -10.3303 -1.8369 7.0172 157.1133 96.5694 -90.0046 10.5148 48.8372 -0.9631 -28.6974 12.5636 -20.0903 8.6515 -3950.6785 -2603.8108 -1186.0680 -185.0864 -57.8680 -108.7635 202.1433 70.5677 170.4304 -1076.7574 -840.7236 -605.9095 -47.2655 1.8854 41.9387 0 -1295.8151949 7.064E-9 6.754E-5 0.3670235,1.7544235,-2.1214469,-7.6803186,-1.365668,5.2171475 C01 [X(C16H15N1O3S1)] 0.8665726 1.7473391 -1.9691973 @ 0.000125943 -0.000258606 -0.000225719 -0.000036287 0.000113552 0.000044740 0.000033147 0.000129550 0.000219180 -0.000086069 0.000046977 -0.000012155 -0.000121813 -0.000061335 -0.000043637 -0.000087424 0.000045623 -0.000071770 0.000101493 0.000116243 0.000051282 -0.000279374 0.000050766 -0.000100565 0.000050584 -0.000105457 -0.000016830 0.000015270 -0.000096279 0.000051231 0.000180418 -0.000081910 0.000101021 -0.000030157 0.000021480 0.000053184 0.000040094 0.000024752 -0.000022505 -0.000079614 0.000014199 0.000021001 0.000022991 0.000041522 -0.000038277 0.000045332 -0.000034378 0.000023942 0.000002550 0.000025170 -0.000015494 -0.000017275 0.000015160 -0.000017609 0.000005755 -0.000030196 -0.000001277 -0.000020387 -0.000004438 -0.000026578 -0.000000779 0.000013101 0.000005815 0.000007933 -0.000022312 0.000010936 0.000015989 0.000022396 -0.000005699 0.000046292 -0.000011214 0.000043606 0.000024288 0.000007570 -0.000023342 0.000009080 0.000001661 0.000058963 -0.000009988 0.000006717 -0.000014131 0.000015255 -0.000009849 -0.000018536 0.000018291 -0.000017084 0.000002764 -0.000004974 0.000007395 -0.000007184 -0.000004930 0.000008748 -0.000002551 0.000007546 0.000001512 -0.000010466 -0.000009965 0.000003458 0.000001275 0.000013837 0.000007414 -0.000004428 -0.000008705 0.000009300 0.000003467 0.000015652 -0.000001207 -0.000013657 286.2410999999998 AuxInfo=1/0/N:20,21,16,18,17,19,12,14,13,15,7,8,9,10,6,11,5,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1,21.3/rA:36S3O1O1O1NC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;;s5s6;s1;s6;s6;s4s5s8;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s7;s7;s8;s8;s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000203394 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H15NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2410999999998 0 1 AuxInfo=1/0/N:20,21,16,18,17,19,12,14,13,15,7,8,9,10,6,11,5,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1,21.3/rA:36S3O1O1O1NC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;;s5s6;s1;s6;s6;s4s5s8;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s7;s7;s8;s8;s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25253.inp" -scrdir="/scratch/" chk=000203394-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 000203394 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 32 16 16 16 14 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 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 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 0 0 0 0 2 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 (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| 0.000464 0.000102 0.032605 0.011169 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.063694e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1847.6466107968 248 576 248 79 79 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 36 36 36 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 0 286.2410999999998 AuxInfo=1/0/N:20,21,16,18,17,19,12,14,13,15,7,8,9,10,6,11,5,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1,21.3/rA:36S3O1O1O1NC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;;s5s6;s1;s6;s6;s4s5s8;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s7;s7;s8;s8;s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.647440 0.000000 1.636217 2.837753 0.000000 4.062521 4.401694 5.293880 0.000000 3.135815 3.488879 4.645121 2.310343 0.000000 2.164142 3.091569 3.214927 4.469740 2.579272 0.000000 2.808494 3.112895 4.282213 3.728927 1.481977 1.540904 0.000000 1.928456 2.860068 2.909943 2.398188 2.527611 3.067742 3.156051 0.000000 2.923487 4.276095 3.498763 4.630404 3.126069 1.505631 2.614856 3.257644 0.000000 2.972898 3.520583 3.672915 5.893672 3.882874 1.515585 2.522510 4.395651 2.569856 0.000000 2.908210 3.396656 4.248884 1.267570 1.383815 3.224042 2.610576 1.524652 3.524126 4.639924 0.000000 3.291621 4.832899 3.147617 5.596753 4.410313 2.530088 3.908166 3.828609 1.425820 3.135328 4.529602 0.000000 4.177263 4.904752 4.534736 6.995307 4.959250 2.549355 3.634643 5.505877 2.937512 1.422957 5.764739 3.169749 0.000000 4.033007 5.286362 4.752439 4.431819 3.099192 2.561790 3.012281 3.765020 1.421925 3.694147 3.581015 2.448644 3.908624 0.000000 3.273983 3.147564 4.021582 6.394614 4.441186 2.560697 3.070825 4.928682 3.877906 1.425812 5.171405 4.402508 2.449143 4.996928 0.000000 4.541495 6.141981 4.216522 6.259460 5.359758 3.830824 5.069650 4.700328 2.462600 4.462183 5.366868 1.409417 4.244160 2.823840 5.775004 0.000000 5.267669 5.751378 5.492092 8.293060 6.198711 3.848323 4.787413 6.775974 4.344452 2.462708 7.052830 4.431069 1.410946 5.284858 2.825206 5.414611 0.000000 5.110725 6.510943 5.523528 5.259061 4.354831 3.853303 4.420270 4.660898 2.461607 4.867833 4.607596 2.823804 4.813098 1.411621 6.237765 2.444026 6.123384 0.000000 4.579326 4.349927 5.066347 7.794331 5.795617 3.853358 4.378410 6.312648 5.023007 2.460771 6.577297 5.372727 2.820229 6.130708 1.409716 6.672378 2.441196 7.291861 0.000000 5.324199 6.880857 5.305487 6.118462 5.344561 4.354417 5.283127 5.069840 2.849336 5.187203 5.407602 2.449885 4.961540 2.450525 6.572454 1.414814 6.188235 1.413694 7.533689 0.000000 5.439215 5.530414 5.725502 8.649739 6.559387 4.364933 5.097151 7.126456 5.220127 2.850647 7.407566 5.395305 2.449565 6.258826 2.452359 6.530129 1.412927 7.252071 1.414067 7.378957 0.000000 3.852941 4.151421 5.232371 4.391020 2.095106 2.148492 1.107522 4.147145 2.943603 2.794679 3.419115 4.309241 3.580939 3.004839 3.435942 5.348763 4.652104 4.368408 4.547235 5.379346 5.064412 0.000000 2.877781 2.577465 4.411651 4.155001 2.128656 2.156195 1.106778 3.550632 3.517296 2.649318 3.091104 4.666382 3.933500 4.095534 2.632962 5.936518 4.866602 5.502905 3.897865 6.291952 4.860069 1.781766 0.000000 2.456997 3.756307 2.955370 2.887984 3.089538 3.272800 3.673473 1.101650 2.946446 4.637964 2.179649 3.264758 5.529197 3.342366 5.414468 3.879558 6.859194 3.958319 6.761783 4.197233 7.397947 4.535710 4.286943 0.000000 2.459582 2.991297 3.185301 2.610586 3.353180 4.043414 4.057615 1.100281 4.319940 5.254447 2.164431 4.747095 6.428145 4.849019 5.590187 5.571430 7.633883 5.671393 6.939606 5.995345 7.861723 5.090896 4.247092 1.812575 0.000000 4.141786 4.315594 5.667914 2.431385 1.025589 3.446427 2.134894 3.406595 3.926981 4.641369 2.009437 5.274534 5.641703 3.608117 5.145016 6.128269 6.831397 4.779767 6.432503 5.928977 7.180180 2.317339 2.652781 3.939871 4.122006 0.000000 3.029405 4.500266 2.485101 6.080621 4.891050 2.726934 4.234611 4.019462 2.184065 2.965329 4.948820 1.094472 3.052980 3.441628 4.019672 2.172557 4.134856 3.918227 4.880325 3.439799 4.939640 4.764798 4.774352 3.598213 4.797661 5.834142 0.000000 4.522881 5.516002 4.791100 6.984147 5.048033 2.756333 3.904753 5.569607 2.554758 2.184060 5.809136 2.660962 1.093955 3.311464 3.444175 3.473309 2.169490 3.983511 3.914143 4.060458 3.436176 3.756088 4.464220 5.394199 6.564604 5.701373 2.833309 0.000000 4.357306 5.349531 5.372219 4.048065 2.558700 2.793170 2.648570 3.932265 2.187857 3.954989 3.312543 3.446402 4.315727 1.093530 5.118257 3.917250 5.642397 2.165339 6.277726 3.433970 6.505778 2.411178 3.747151 3.740480 4.996446 2.801818 4.355281 3.861145 0.000000 2.892974 2.276341 3.857124 5.881723 4.122329 2.780888 2.945636 4.499342 4.234840 2.191032 4.721080 4.854561 3.446936 5.320657 1.095901 6.261095 3.920503 6.629503 2.169412 7.034924 3.439518 3.541367 2.211265 5.173448 5.006386 4.821317 4.471510 4.358125 5.345677 0.000000 5.149918 6.760128 4.485038 7.138087 6.354270 4.698883 6.033296 5.418438 3.450699 5.158642 6.261620 2.169594 4.835008 3.918951 6.391650 1.095165 5.845770 3.438788 7.174629 2.181162 6.948792 6.362277 6.829379 4.556777 6.174795 7.163157 2.493912 4.099799 5.012367 6.903040 0.000000 6.215392 6.808223 6.315553 9.154320 7.064153 4.719049 5.691566 7.651778 4.960805 3.450619 7.930365 4.898435 2.171557 5.770608 3.920659 5.657388 1.095481 6.415542 3.436687 6.373332 2.179404 5.448760 5.868170 7.627014 8.544830 7.662331 4.662984 2.489654 6.183380 5.015972 5.987151 0.000000 6.027995 7.352019 6.542456 5.525803 4.800793 4.732030 5.044954 5.363596 3.449948 5.772983 5.079096 3.919159 5.701102 2.172747 7.122352 3.438703 6.975514 1.095373 8.174861 2.179586 8.119467 4.850654 6.150830 4.682334 6.341342 5.018132 5.013593 4.851000 2.484335 7.490303 4.347492 7.214357 0.000000 5.150330 4.596576 5.638168 8.340829 6.431255 4.727537 5.077141 6.909074 5.993729 3.448700 7.168496 6.354704 3.915494 7.107982 2.168629 7.681880 3.435863 8.311868 1.095384 8.571000 2.179551 5.297090 4.402049 7.468321 7.413919 7.028040 5.799421 5.009418 7.196259 2.485926 8.158000 4.345454 9.189336 0.000000 6.346367 7.926821 6.211622 6.919753 6.332301 5.449841 6.350589 5.984392 3.944794 6.248332 6.325695 3.442787 5.924399 3.443000 7.638915 2.182806 7.078284 2.180615 8.556490 1.095461 8.321574 6.406998 7.373573 5.035941 6.847832 6.858925 4.344531 4.964983 4.335951 8.120817 2.517188 7.149872 2.513206 9.603692 0.000000 6.470905 6.472406 6.670965 9.723560 7.622069 5.460337 6.152182 8.197254 6.285418 3.946152 8.485883 6.390206 3.442698 7.301408 3.444719 7.462839 2.181015 8.247708 2.182423 8.327927 1.095508 6.069415 5.859077 8.474136 8.902922 8.211175 5.891527 4.340099 7.544021 4.341992 7.805506 2.514792 9.098605 2.515259 9.229164 0.000000 C16H15NO3S 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 0 286.2410999999998 AuxInfo=1/0/N:20,21,16,18,17,19,12,14,13,15,7,8,9,10,6,11,5,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1,21.3/rA:36S3O1O1O1NC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;;s5s6;s1;s6;s6;s4s5s8;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s7;s7;s8;s8;s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3697245 0.2748871 0.2061354 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= 12880 NPrTT= 65465 LenC2= 11667 LenP2D= 37499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.89D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 241 242 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1295.13845522770 -1294.27542422843 0.863030999271 -1295.32243308314 -1.047008854708 -1295.41142967192 -0.088996588785 -1295.72742869681 -0.315999024886 -1295.77016969263 -0.042740995826 -1295.79616758746 -0.025997894828 -1295.81343491415 -0.017267326692 -1295.81492902244 -0.001494108283 -1295.81522285370 -0.000293831260 -1295.81526026525 -0.000037411554 -1295.81526419311 -0.000003927853 -1295.81523181617 0.000032376935 -1295.81523153220 0.000000283973 -1295.81523194595 -0.000000413755 -1295.81523238976 -0.000000443812 -1295.81523257190 -0.000000182140 -1295.81523258111 -0.000000009209 -1295.81523258266 -0.000000001545 -1295.81523258289 -0.000000000228 -1295.81523258289 -0.000000000001 -1295.81523258286 0.000000000030 -1295.81523258 22 1.290330049160e+03 -6.732625119385e+03 2.298833226845e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408848. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 6.91D+02 1.40D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 3.32D+02 3.36D+00. 108 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.57D+00 2.53D-01. 108 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.35D-03 2.95D-03. 93 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 2.86D-07 3.34D-05. 15 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.96D-11 2.24D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 2.91D-15 6.01D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 543 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.332 -6.173 231.337 3.124 -0.256 164.724 496.947 -11.092 531.719 18.306 -9.192 404.511 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3831.200S Mon Nov 6 15:03:43 2017 -88.26881 -18.76416 -18.76063 -18.75797 -14.05556 -10.03342 -9.99041 -9.97886 -9.95864 -9.94603 -9.94286 -9.93229 -9.92964 -9.92876 -9.92619 -9.92501 -9.92438 -9.92349 -9.92242 -9.92068 -9.91845 -7.86213 -5.88253 -5.88055 -5.87774 -0.97377 -0.95510 -0.87566 -0.86843 -0.81379 -0.79390 -0.75763 -0.72891 -0.69914 -0.69868 -0.68977 -0.68268 -0.62453 -0.60412 -0.57427 -0.56930 -0.56002 -0.55363 -0.52117 -0.49842 -0.47882 -0.46888 -0.45741 -0.45263 -0.44766 -0.43334 -0.42872 -0.41722 -0.41305 -0.41020 -0.39560 -0.39339 -0.39087 -0.38543 -0.37920 -0.36986 -0.36511 -0.34781 -0.34540 -0.33923 -0.33352 -0.32508 -0.31925 -0.31441 -0.26698 -0.25480 -0.25070 -0.24656 -0.24241 -0.23888 -0.23684 -0.23266 -0.22739 -0.21349 -0.11812 -0.06758 -0.06207 -0.05853 -0.05052 -0.04557 -0.02501 -0.00950 0.00841 0.03524 0.06957 0.07790 0.07902 0.08038 0.09405 0.09804 0.10207 0.11334 0.11813 0.12028 0.12472 0.12761 0.13923 0.14324 0.14901 0.15322 0.15725 0.16484 0.17550 0.18754 0.19229 0.19598 0.21075 0.21512 0.22288 0.23276 0.23743 0.24468 0.24982 0.25697 0.26317 0.26625 0.27517 0.27676 0.28393 0.28951 0.30132 0.31189 0.31713 0.32322 0.32561 0.33345 0.34072 0.34465 0.34907 0.35405 0.35871 0.36589 0.37262 0.37503 0.38741 0.38941 0.39282 0.39854 0.40292 0.40834 0.41653 0.42526 0.42839 0.43680 0.45352 0.45815 0.46447 0.46938 0.47741 0.49031 0.49874 0.51049 0.51346 0.53842 0.55085 0.56918 0.57916 0.58651 0.59179 0.60398 0.60976 0.61507 0.62806 0.63393 0.63730 0.65302 0.66199 0.67369 0.67890 0.69837 0.71491 0.73166 0.73766 0.75623 0.76892 0.78192 0.79753 0.80105 0.81592 0.84656 0.85245 0.85930 0.87968 0.89633 0.89802 0.90540 0.90991 0.92560 0.93396 0.94545 0.95107 0.97205 0.98899 0.99869 1.01317 1.03684 1.04970 1.06101 1.10127 1.12270 1.13125 1.14155 1.15841 1.18244 1.20604 1.20788 1.25785 1.27552 1.30652 1.31607 1.35512 1.40426 1.44481 1.45723 1.48649 1.50822 1.58815 1.67271 5.13028 5.17208 5.19208 7.36847 22.28241 22.36878 22.39464 22.51821 22.53514 22.54490 22.56436 22.56731 22.58920 22.61747 22.65344 22.66594 22.67669 22.72198 22.75887 22.76689 31.45048 41.42867 41.45151 41.53409 191.60310 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 S O O O N 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 0.907847 -0.558258 -0.539312 -0.246128 -0.323106 -0.210393 -0.503143 -0.646188 0.337827 0.464535 0.217538 -0.342544 -0.381991 -0.373041 -0.384283 -0.256293 -0.238807 -0.241187 -0.258718 -0.234329 -0.232338 0.248071 0.305414 0.311176 0.316595 0.334324 0.303939 0.261957 0.247124 0.300209 0.240214 0.232258 0.234237 0.234810 0.236590 0.235397 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 S O O O N C C C C C C C C C C C C C C C C 0.907847 -0.558258 -0.539312 -0.246128 0.011218 -0.210393 0.050342 -0.018417 0.337827 0.464535 0.217538 -0.038605 -0.120035 -0.125918 -0.084074 -0.016079 -0.006549 -0.006951 -0.023908 0.002261 0.003059 0.00000 8.20866679e-01 2.04050164e+00 -1.68661267e+00 2.60332499e+02 -6.17342679e+00 2.31337480e+02 3.12437914e+00 -2.56121407e-01 1.64724350e+02 -9.4784 -0.0013 0.0013 0.0021 6.8106 7.4712 39.2178 53.5695 56.1306 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.0679 53.5428 56.0977 64.4188 82.6124 107.2791 118.7005 141.5244 184.3492 187.3135 200.7769 224.0608 242.3292 257.9044 268.7652 292.5017 300.8650 331.3708 381.5846 400.2551 406.2233 415.6851 434.0242 477.9618 495.3058 544.7417 572.5289 585.2797 615.1693 616.3719 651.1614 687.7058 697.7799 701.3542 705.4444 727.6365 766.7310 776.9151 783.6206 801.4068 848.4940 861.1125 864.2348 905.8897 916.4969 933.7281 938.7812 968.8856 979.5217 985.5540 989.2441 992.3692 1001.9014 1004.3283 1011.8715 1034.2677 1039.2064 1091.9856 1095.6872 1116.1312 1135.6001 1177.4108 1178.2565 1204.3621 1206.0006 1209.6005 1222.1700 1246.0728 1273.1074 1322.8941 1338.1786 1338.7974 1376.1569 1379.0745 1387.5319 1401.4984 1427.3034 1434.9690 1440.0445 1464.5538 1482.0302 1485.5930 1579.8020 1582.6346 1605.7368 1607.9063 1614.3254 2987.9011 3036.6423 3057.7471 3127.0613 3132.7912 3133.6908 3143.0317 3145.9802 3148.2894 3155.8719 3159.1409 3164.7303 3170.2291 3173.8469 3502.4690 4.8280 6.2104 5.1455 6.4704 4.5731 4.6327 4.6139 9.1060 6.5340 7.5447 4.3475 6.2221 4.8028 4.9391 4.4902 3.0401 4.8197 6.9587 10.1682 2.8333 3.2442 7.0005 4.2493 3.1912 2.3663 3.6935 5.6112 4.2498 6.3856 6.3291 4.4212 1.5865 3.6985 1.8762 2.0425 3.9075 1.8871 2.2149 7.4336 3.5317 1.2949 1.2472 2.5107 2.8399 6.2187 1.7748 1.4344 2.2810 1.4402 2.3736 5.4703 1.9565 1.3684 1.5171 3.0492 2.2089 2.1025 1.7751 1.6718 2.5391 1.1936 1.0560 1.0559 1.1944 2.5355 1.1830 1.2886 1.7056 2.5159 1.5720 1.6816 1.3935 4.6819 7.0382 1.1634 1.4133 1.7369 2.2583 2.2379 1.2365 2.0322 2.1509 5.5309 5.7591 5.7135 5.7918 4.6989 1.0586 1.1024 1.0567 1.0877 1.0854 1.0883 1.0888 1.0926 1.1075 1.0932 1.0953 1.0957 1.1003 1.1005 1.0754 0.0043 0.0105 0.0095 0.0158 0.0184 0.0314 0.0383 0.1075 0.1308 0.1560 0.1033 0.1840 0.1662 0.1936 0.1911 0.1532 0.2570 0.4502 0.8723 0.2674 0.3154 0.7127 0.4716 0.4295 0.3420 0.6458 1.0837 0.8577 1.4238 1.4167 1.1045 0.4421 1.0610 0.5438 0.5989 1.2189 0.6536 0.7877 2.6894 1.3364 0.5493 0.5449 1.1048 1.3731 3.0776 0.9117 0.7448 1.2616 0.8142 1.3584 3.1541 1.1352 0.8093 0.9016 1.8394 1.3922 1.3378 1.2471 1.1825 1.8636 0.9069 0.8625 0.8637 1.0207 2.1728 1.0198 1.1341 1.5604 2.4025 1.6209 1.7741 1.4716 5.2240 7.8866 1.3197 1.6355 2.0847 2.7398 2.7342 1.5626 2.6298 2.7969 8.1330 8.4989 8.6796 8.8224 7.2148 5.5680 5.9893 5.8210 6.2663 6.2761 6.2967 6.3374 6.3711 6.4675 6.4147 6.4406 6.4659 6.5156 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