Gaussian 09 GINC-KIMIK2067 CBGUSER 000154823 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 348.28729999999973 0 1 AuxInfo=1/0/N:21,26,25,24,23,18,16,22,19,15,9,14,20,12,17,11,10,13,6,8,7,3,4,5,2,1/E:(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1,24.1/rA:42SOOO1O1CC3C3CC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s7;s6;s8s9;s7;s8;s11;s10;s12s13;s12;s13;s14s16;s11;s17;s14;s19s20;s17;s20;s23;s24s25;s6;s9;s9;s15;s16;s18;s19;s21;s21;s21;s22;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19328.inp" -scrdir="/scratch/" chk=000154823.chk nprocshared=4 mem=3GB #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 000154823 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 32 16 16 16 16 12 12 12 12 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 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R42 R43 R44 R45 R46 1 1 1 1 2 3 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 21 21 22 23 23 24 24 25 25 26 2 3 4 5 6 42 7 9 27 8 11 10 12 10 28 29 14 13 19 15 16 15 17 18 21 30 18 31 20 23 32 22 33 22 24 34 35 36 37 25 38 26 39 26 40 41 1.6343 1.6313 1.4511 1.4511 1.4221 0.986 1.5125 1.5538 1.0962 1.3701 1.4012 1.3715 1.3886 1.4997 1.0955 1.0871 1.3846 1.4308 1.4 1.4086 1.4083 1.4309 1.4405 1.4027 1.4895 1.0877 1.4075 1.087 1.4197 1.4182 1.0877 1.3904 1.0877 1.396 1.4055 1.0953 1.0949 1.0949 1.0886 1.3978 1.0868 1.391 1.0887 1.3857 1.0861 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 2 2 2 3 3 4 1 1 2 2 2 7 7 9 6 6 8 7 7 10 6 6 6 10 10 28 8 8 9 7 7 13 8 8 15 11 11 15 10 10 18 12 12 13 12 12 18 13 13 20 14 14 16 11 11 22 17 17 22 14 14 14 34 34 35 19 19 20 17 17 25 20 20 26 23 23 26 24 24 25 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 3 4 5 4 5 5 6 42 7 9 27 9 27 27 8 11 11 10 12 12 10 28 29 28 29 29 9 14 14 13 19 19 15 16 16 15 17 17 18 21 21 13 30 30 18 31 31 20 23 23 16 32 32 22 33 33 22 24 24 34 35 36 35 36 36 20 37 37 25 38 38 26 39 39 26 40 40 25 41 41 103.5703 107.505 108.9449 107.528 107.9086 120.1556 119.7442 115.2937 111.5234 109.2362 110.2693 103.954 110.8477 110.85 110.1341 130.0877 119.7621 111.1623 124.4744 124.3633 103.031 110.3222 115.7441 109.461 107.8638 110.0526 111.3553 119.4519 129.1592 119.5251 120.7338 119.7411 116.104 116.3989 127.4971 117.7118 118.9101 123.378 118.6662 121.2691 120.064 122.4195 117.0241 120.5563 120.1188 120.4611 119.4199 119.3813 124.179 116.4397 120.999 120.4127 118.5875 120.9776 121.0644 117.9579 120.048 120.6978 119.2542 111.8273 110.3488 110.4173 107.5557 107.459 109.1234 120.942 118.3678 120.6902 122.309 121.1994 116.4917 121.0625 120.5478 118.3897 119.9778 119.9138 120.1083 119.5132 120.1967 120.2902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3 4 5 2 4 5 1 1 1 2 2 9 9 27 27 2 2 2 7 7 7 27 27 27 6 6 11 11 6 6 8 8 7 7 12 12 7 7 10 10 6 6 28 28 29 29 8 8 9 9 7 7 19 19 7 7 13 13 8 8 16 16 8 8 15 15 11 11 17 17 11 11 15 15 10 10 21 21 10 10 10 18 18 18 12 12 31 31 13 13 23 23 13 13 20 20 11 11 33 33 17 17 24 24 17 17 22 22 17 17 38 38 20 20 39 39 23 23 40 40 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 2 2 2 3 3 3 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 10 10 14 14 14 14 13 13 13 13 19 19 19 19 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 21 21 18 18 18 18 20 20 20 20 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 6 6 6 42 42 42 7 9 27 8 11 8 11 8 11 10 28 29 10 28 29 10 28 29 10 12 10 12 13 19 13 19 9 14 9 14 15 16 15 16 8 14 8 14 8 14 18 21 18 21 15 17 15 17 22 33 22 33 13 30 13 30 18 31 18 31 12 30 12 30 20 23 20 23 16 32 16 32 34 35 36 34 35 36 14 32 14 32 22 24 22 24 25 38 25 38 20 37 20 37 19 37 19 37 26 39 26 39 26 40 26 40 25 41 25 41 24 41 24 41 -173.6416 -60.0013 71.6941 -47.4984 -161.1222 67.9052 -179.9951 -65.6543 56.3999 112.5307 -65.9796 -5.0452 176.4446 -124.1929 57.2969 -113.3361 129.8955 4.1261 5.8137 -110.9546 123.276 124.9599 8.1915 -117.5779 2.0106 -177.992 -179.3023 0.6951 177.9962 -1.9935 -0.3925 179.6178 2.1429 -179.7753 -177.8545 0.2273 -0.4742 179.5796 179.5229 -0.4233 -5.1116 177.0427 112.2664 -65.5793 -128.0003 54.154 0.1837 -179.5025 177.8795 -1.8067 -0.0693 -179.9655 179.9205 0.0244 179.9535 -0.1775 -0.0362 179.8328 -0.0277 -179.9203 179.9116 0.019 0.2136 -179.8936 -179.7255 0.1673 0.2812 -179.8299 -179.8276 0.0613 0.0078 -179.9908 -179.8821 0.1193 -0.3772 179.9492 179.3129 -0.3608 178.2879 -62.0357 58.6873 -1.394 118.2825 -120.9945 0.1735 179.853 -179.7203 -0.0408 -0.0289 179.9995 179.9698 -0.0018 -179.995 0.0119 0.0064 -179.9868 0.015 179.9892 -179.8579 0.1163 0.018 -179.9556 179.99 0.0164 -0.0036 179.9946 -179.9755 0.0227 -0.0055 -179.9958 179.9879 -0.0023 0.0047 179.9968 -179.9936 -0.0014 -0.0002 -179.9923 179.9901 -0.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 18528 NPrTT= 94988 LenC2= 15599 LenP2D= 48749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.07D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00195 0.00417 0.00648 0.00961 0.01359 0.01546 0.01605 0.01693 0.01733 0.01769 0.01827 0.01844 0.01931 0.01952 0.01983 0.01987 0.02005 0.02025 0.02036 0.02064 0.02109 0.02125 0.02136 0.02155 0.02174 0.02190 0.02204 0.02221 0.02251 0.02305 0.03635 0.03967 0.05724 0.05961 0.07194 0.07271 0.07648 0.08387 0.09467 0.10992 0.11965 0.13236 0.14544 0.14857 0.15592 0.15957 0.15997 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16010 0.16109 0.16138 0.16620 0.18385 0.21051 0.21801 0.22002 0.22418 0.22578 0.22730 0.23736 0.24398 0.24595 0.24665 0.24801 0.24829 0.24956 0.25003 0.25396 0.26261 0.27624 0.28002 0.30044 0.32352 0.33928 0.34069 0.34132 0.34222 0.34253 0.34405 0.34968 0.34975 0.35071 0.35082 0.35112 0.35168 0.35227 0.35273 0.35294 0.35476 0.35998 0.37210 0.38021 0.39136 0.40124 0.40735 0.41335 0.41834 0.42762 0.43330 0.44021 0.44591 0.44770 0.45153 0.45401 0.45794 0.46130 0.46678 0.47387 0.47497 0.48135 0.50043 0.50253 0.53433 0.93046 RFO step: Lambda=-7.08716115D-08. 1 2 3 0.00104399 0.00000104 0.00000000 0.00000071 0.00000005 0.00000005 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 R42 R43 R44 R45 R46 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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3.57854 3.45916 3.04421 3.03251 2.84630 1.89708 2.86331 2.96261 2.08958 2.67008 2.67512 2.69109 2.69927 2.88488 2.09256 2.08907 2.64267 2.76837 2.73148 2.68885 2.71670 2.68397 2.78525 2.73661 2.86618 2.06869 2.64658 2.07105 2.72589 2.69739 2.07289 2.60704 2.06884 2.73735 2.69801 2.08417 2.09123 2.09121 2.07185 2.65197 2.06728 2.64687 2.07176 2.68802 2.06998 2.06939 1.58153 1.90101 2.00448 1.94286 1.88167 2.08659 2.00490 1.82701 1.77603 1.94126 1.88421 1.84079 2.02210 1.98863 1.88889 2.28848 2.10520 1.97121 2.14312 2.16871 1.82400 1.92798 1.92745 1.93963 1.97677 1.86893 1.88637 2.08548 2.31095 2.05723 2.13128 2.09468 2.03678 2.02103 2.22533 2.09213 2.06592 2.12512 2.04251 2.13500 2.10567 2.13174 2.05994 2.09150 2.09242 2.09547 2.09528 2.08294 2.14556 2.05468 2.15591 2.05131 2.07593 2.11015 2.07033 2.10270 2.09352 2.09372 2.09595 1.94688 1.94210 1.94495 1.88045 1.88122 1.86456 2.11911 2.10103 2.06304 2.12131 2.09760 2.06428 2.11178 2.07173 2.09967 2.10135 2.08993 2.09190 2.08353 2.10270 2.09696 -2.83236 -0.86310 1.53089 0.24175 -1.68904 2.27355 2.88455 -1.44546 0.74834 1.89175 -1.21137 -0.13612 3.04395 -2.35294 0.82714 -1.75954 2.43610 0.37190 0.15216 -1.93539 2.28359 2.38916 0.30161 -1.76259 0.06561 -3.09355 -3.10966 0.01436 3.09785 -0.04317 -0.00127 3.14089 0.03687 -3.13102 -3.08686 0.02844 -0.01206 3.13816 3.10996 -0.02301 -0.11820 3.05440 1.96149 -1.14910 -2.21696 0.95563 -0.01307 3.13254 3.09467 -0.04291 -0.01328 3.13325 3.12776 -0.00890 -3.13151 0.01136 0.01067 -3.12965 -0.00316 3.14012 3.12864 -0.01127 0.00353 3.13973 -3.12835 0.00786 0.01573 -3.12757 -3.13097 0.00891 0.00325 -3.13634 -3.13330 0.01029 -0.00551 -3.13869 3.13215 -0.00103 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0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00014 -0.00015 0.00024 -0.00023 0.00000 0.00006 0.00002 -0.00007 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00003 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00062 -0.00039 -0.00053 0.00044 0.00000 0.00007 0.00201 0.00200 0.00205 0.00041 0.00022 0.00036 0.00017 0.00052 0.00033 -0.00047 -0.00083 -0.00082 -0.00050 -0.00086 -0.00085 -0.00064 -0.00100 -0.00100 -0.00007 -0.00006 0.00009 0.00010 0.00012 0.00011 -0.00009 -0.00010 -0.00026 -0.00005 -0.00027 -0.00006 0.00002 0.00005 0.00003 0.00006 0.00046 0.00022 0.00075 0.00051 0.00076 0.00052 0.00001 -0.00006 0.00027 0.00021 -0.00003 -0.00027 -0.00003 -0.00026 0.00014 0.00021 0.00014 0.00021 -0.00015 0.00016 -0.00019 0.00012 0.00000 0.00002 0.00003 0.00005 0.00016 -0.00016 0.00040 0.00009 0.00018 0.00025 -0.00006 0.00001 0.00005 -0.00002 0.00011 0.00005 -0.00088 -0.00091 -0.00092 -0.00095 -0.00097 -0.00099 -0.00005 0.00002 -0.00007 -0.00001 0.00002 0.00000 -0.00005 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00007 0.00001 0.00000 -0.00006 -0.00015 -0.00009 -0.00013 -0.00007 0.00003 0.00000 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 0.00002 -0.00004 0.00004 -0.00001 -0.00002 0.00004 -0.00002 0.00003 3.57849 3.45966 3.04438 3.03260 2.84604 1.89708 2.86341 2.96270 2.08958 2.67007 2.67514 2.69106 2.69926 2.88487 2.09251 2.08912 2.64268 2.76834 2.73149 2.68885 2.71670 2.68398 2.78524 2.73662 2.86617 2.06869 2.64658 2.07105 2.72587 2.69740 2.07289 2.60704 2.06883 2.73737 2.69802 2.08417 2.09124 2.09121 2.07185 2.65196 2.06728 2.64688 2.07176 2.68802 2.06999 2.06939 1.58178 1.90131 2.00407 1.94293 1.88156 2.08657 2.00489 1.82712 1.77599 1.94133 1.88434 1.84078 2.02204 1.98855 1.88891 2.28849 2.10518 1.97122 2.14313 2.16870 1.82401 1.92812 1.92731 1.93987 1.97654 1.86893 1.88643 2.08550 2.31088 2.05724 2.13128 2.09467 2.03679 2.02104 2.22531 2.09213 2.06593 2.12511 2.04250 2.13501 2.10566 2.13173 2.05995 2.09150 2.09242 2.09545 2.09530 2.08295 2.14555 2.05469 2.15590 2.05131 2.07595 2.11016 2.07028 2.10275 2.09352 2.09372 2.09595 1.94688 1.94211 1.94497 1.88043 1.88124 1.86453 2.11910 2.10105 2.06303 2.12130 2.09759 2.06429 2.11178 2.07174 2.09967 2.10135 2.08993 2.09190 2.08353 2.10270 2.09695 -2.83297 -0.86350 1.53035 0.24219 -1.68904 2.27363 2.88657 -1.44346 0.75039 1.89216 -1.21114 -0.13576 3.04413 -2.35242 0.82747 -1.76001 2.43527 0.37108 0.15166 -1.93625 2.28274 2.38851 0.30061 -1.76359 0.06554 -3.09361 -3.10957 0.01447 3.09797 -0.04306 -0.00136 3.14080 0.03661 -3.13107 -3.08713 0.02837 -0.01205 3.13821 3.10999 -0.02295 -0.11774 3.05461 1.96224 -1.14859 -2.21620 0.95615 -0.01306 3.13248 3.09494 -0.04271 -0.01331 3.13299 3.12773 -0.00916 -3.13137 0.01157 0.01081 -3.12944 -0.00331 3.14028 3.12846 -0.01114 0.00353 3.13975 -3.12831 0.00791 0.01589 -3.12773 -3.13057 0.00899 0.00344 -3.13608 -3.13336 0.01031 -0.00546 -3.13870 3.13226 -0.00099 3.10183 -1.08081 0.99829 -0.03568 2.06487 -2.13922 0.01027 -3.13977 -3.12595 0.00719 0.00089 -3.13999 3.14052 -0.00036 3.14046 -0.00104 0.00091 -3.14060 -0.00641 3.13442 3.13381 -0.00854 0.00052 -3.14033 3.14139 0.00054 -0.00026 3.14089 -3.14113 0.00001 -0.00085 3.14106 3.14066 -0.00062 0.00034 3.14154 -3.14080 0.00040 0.00020 -3.14099 3.14148 0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000013 0.008374 0.001044 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.073656e-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 R42 R43 R44 R45 R46 1 1 1 1 2 3 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 21 21 22 23 23 24 24 25 25 26 2 3 4 5 6 42 7 9 27 8 11 10 12 10 28 29 14 13 19 15 16 15 17 18 21 30 18 31 20 23 32 22 33 22 24 34 35 36 37 25 38 26 39 26 40 41 1.8937 1.8305 1.6109 1.6047 1.5062 1.0039 1.5152 1.5677 1.1058 1.4129 1.4156 1.4241 1.4284 1.5266 1.1073 1.1055 1.3984 1.465 1.4454 1.4229 1.4376 1.4203 1.4739 1.4482 1.5167 1.0947 1.4005 1.096 1.4425 1.4274 1.0969 1.3796 1.0948 1.4485 1.4277 1.1029 1.1066 1.1066 1.0964 1.4034 1.094 1.4007 1.0963 1.4224 1.0954 1.0951 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 2 2 2 3 3 4 1 1 2 2 2 7 7 9 6 6 8 7 7 10 6 6 6 10 10 28 8 8 9 7 7 13 8 8 15 11 11 15 10 10 18 12 12 13 12 12 18 13 13 20 14 14 16 11 11 22 17 17 22 14 14 14 34 34 35 19 19 20 17 17 25 20 20 26 23 23 26 24 24 25 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 3 4 5 4 5 5 6 42 7 9 27 9 27 27 8 11 11 10 12 12 10 28 29 28 29 29 9 14 14 13 19 19 15 16 16 15 17 17 18 21 21 13 30 30 18 31 31 20 23 23 16 32 32 22 33 33 22 24 24 34 35 36 35 36 36 20 37 37 25 38 38 26 39 39 26 40 40 25 41 41 90.615 108.9198 114.8482 111.3175 107.812 119.553 114.8726 104.6799 101.759 111.226 107.957 105.4696 115.858 113.9402 108.2254 131.1203 120.619 112.9421 122.7918 124.2578 104.5077 110.4653 110.4348 111.1325 113.2606 107.0819 108.0808 119.4891 132.4079 117.8704 122.1133 120.0162 116.6989 115.7967 127.5022 119.8703 118.3685 121.7606 117.0272 122.3264 120.646 122.14 118.0257 119.8343 119.8869 120.0617 120.0507 119.3439 122.9314 117.7246 123.5244 117.5316 118.9423 120.9029 118.6212 120.4759 119.9497 119.9611 120.0893 111.5477 111.2743 111.4373 107.7418 107.786 106.8313 121.4163 120.38 118.2037 121.542 120.1836 118.2744 120.9963 118.7013 120.3024 120.3986 119.7441 119.8573 119.3774 120.4757 120.1469 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3 4 5 2 4 5 1 1 1 2 2 9 9 27 27 2 2 2 7 7 7 27 27 27 6 6 11 11 6 6 8 8 7 7 12 12 7 7 10 10 6 6 28 28 29 29 8 8 9 9 7 7 19 19 7 7 13 13 8 8 16 16 8 8 15 15 11 11 17 17 11 11 15 15 10 10 21 21 10 10 10 18 18 18 12 12 31 31 13 13 23 23 13 13 20 20 11 11 33 33 17 17 24 24 17 17 22 22 17 17 38 38 20 20 39 39 23 23 40 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 2 2 2 3 3 3 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 10 10 14 14 14 14 13 13 13 13 19 19 19 19 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 21 21 18 18 18 18 20 20 20 20 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 6 6 6 42 42 42 7 9 27 8 11 8 11 8 11 10 28 29 10 28 29 10 28 29 10 12 10 12 13 19 13 19 9 14 9 14 15 16 15 16 8 14 8 14 8 14 18 21 18 21 15 17 15 17 22 33 22 33 13 30 13 30 18 31 18 31 12 30 12 30 20 23 20 23 16 32 16 32 34 35 36 34 35 36 14 32 14 32 22 24 22 24 25 38 25 38 20 37 20 37 19 37 19 37 26 39 26 39 26 40 26 40 25 41 25 41 24 41 24 -162.2822 -49.4521 87.7134 13.8514 -96.7747 130.265 165.2727 -82.819 42.8768 108.3891 -69.4062 -7.799 174.4057 -134.8133 47.3914 -100.8141 139.5784 21.3081 8.718 -110.8896 130.8402 136.8886 17.281 -100.9892 3.7593 -177.2471 -178.1706 0.823 177.4937 -2.4736 -0.0727 179.96 2.1124 -179.3943 -176.8639 1.6293 -0.6912 179.8031 178.1874 -1.3183 -6.7723 175.0041 112.3852 -65.8384 -127.0225 54.7538 -0.7486 179.4812 177.3113 -2.4588 -0.7608 179.5223 179.2072 -0.5097 -179.4223 0.651 0.6111 -179.3156 -0.1809 179.9156 179.2581 -0.6455 0.2023 179.8935 -179.2411 0.4502 0.9014 -179.1968 -179.3915 0.5103 0.1864 -179.699 -179.5249 0.5897 -0.3154 -179.8335 179.4588 -0.0592 177.7724 -61.874 57.2505 -1.9896 118.364 -122.5116 0.5916 -179.8967 -179.0996 0.412 0.0498 -179.908 179.9411 -0.0167 179.9353 -0.0598 0.0482 -179.947 -0.3714 179.5888 179.554 -0.4858 0.0385 -179.9225 179.9963 0.0352 -0.0162 179.9597 -179.9739 0.002 -0.047 179.971 179.9483 -0.0338 0.0186 179.999 -179.9569 0.0235 0.0126 -179.9679 179.9947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 348.28729999999973 AuxInfo=1/0/N:21,26,25,24,23,18,16,22,19,15,9,14,20,12,17,11,10,13,6,8,7,3,4,5,2,1/E:(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1,24.1/rA:42SOOO1O1CC3C3CC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s7;s6;s8s9;s7;s8;s11;s10;s12s13;s12;s13;s14s16;s11;s17;s14;s19s20;s17;s20;s23;s24s25;s6;s9;s9;s15;s16;s18;s19;s21;s21;s21;s22;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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2.373495 4.716653 3.672555 2.449288 1.408605 1.430920 4.238095 0.000000 6.938085 5.560673 7.884784 7.728921 6.864709 4.708761 3.674450 2.377028 4.275140 2.791822 4.254495 1.408290 3.821743 2.445862 2.526365 0.000000 7.129872 5.560555 7.574114 7.427200 8.012536 5.111818 3.753774 4.226989 6.155358 5.588182 2.472850 3.820113 1.440459 6.491497 2.527927 5.052649 0.000000 6.710580 5.567870 7.767807 7.555060 6.355951 4.720236 4.094268 2.732075 3.841142 2.397511 5.026994 2.440006 4.920708 1.402697 3.779581 1.407502 6.256907 0.000000 4.691184 3.337896 5.211003 4.733635 5.807969 3.091221 2.434793 3.680582 4.542363 4.693690 1.399967 4.252465 2.448391 5.983858 3.735011 5.653326 2.822068 6.377354 0.000000 7.024547 5.596185 7.326279 7.128246 8.107107 5.327733 4.229944 5.055557 6.613282 6.345179 2.828767 4.957069 2.469263 7.419774 3.803409 6.281503 1.419733 7.383229 2.424497 0.000000 5.853567 5.285072 7.077085 6.676342 5.046131 4.567694 4.763426 3.756139 3.106960 2.505361 6.074163 4.326068 6.507823 1.489521 5.727053 3.806117 7.943487 2.505917 7.188904 8.808830 0.000000 5.915368 4.631133 6.218078 5.877337 7.107069 4.481472 3.709658 4.825487 5.919641 5.961340 2.428347 5.114564 2.825867 7.190245 4.255442 6.515440 2.439146 7.418737 1.390399 1.396038 8.466626 0.000000 8.474035 6.878967 8.881102 8.828469 9.289782 6.404360 4.970525 5.178155 7.310710 6.545686 3.802959 4.432789 2.526121 7.252558 3.024464 5.421571 1.418155 6.760974 4.237507 2.412419 8.738552 3.702068 0.000000 8.255181 6.893601 8.422586 8.287124 9.402123 6.698602 5.634927 6.437543 8.012440 7.741738 4.233851 6.235298 3.762695 8.787903 4.981564 7.503075 2.455259 8.674746 3.698352 1.405464 10.193511 2.417008 2.769357 0.000000 9.511463 7.964274 9.797300 9.779590 10.431660 7.577926 6.207683 6.533462 8.592316 7.904495 4.937441 5.829972 3.805087 8.645834 4.421917 6.802946 2.466550 8.152899 5.072302 2.798827 10.130260 4.194421 1.397764 2.398787 0.000000 9.415530 7.971644 9.593407 9.540465 10.482664 7.705244 6.486762 7.072682 8.900822 8.429013 5.111597 6.605118 4.288060 9.332199 5.235551 7.730364 2.848130 9.014862 4.858466 2.434695 10.789869 3.698140 2.410285 1.391018 1.385696 0.000000 2.877879 2.074681 4.245069 2.748605 3.597819 1.096198 2.160843 3.134000 2.197372 3.179209 2.979821 4.414124 4.314806 4.503772 4.857011 5.453051 5.382900 5.481598 3.092082 5.412186 5.221067 4.427586 6.721344 6.725390 7.811726 7.814533 0.000000 3.674253 3.225108 5.235641 3.963820 3.420056 2.190150 3.094143 3.047456 1.095492 2.131620 4.410377 4.309334 5.406615 2.967273 5.325129 4.776651 6.741731 4.231884 5.073782 7.165209 3.191020 6.436113 7.892797 8.548000 9.161250 9.451709 2.329050 0.000000 2.851192 2.522240 4.155803 3.761873 2.233582 2.250211 3.225829 3.125729 1.087092 2.104987 4.578242 4.390221 5.570370 2.872747 5.452070 4.802010 6.924014 4.186070 5.258038 7.362732 3.002863 6.632908 8.070314 8.753026 9.350723 9.653976 2.962229 1.788450 0.000000 7.687696 6.072801 8.369330 8.294024 8.107398 5.362375 3.874488 3.351029 5.721081 4.561461 3.445818 2.135345 2.193919 4.898482 1.087740 2.764076 2.789124 4.156060 4.633053 4.196005 6.373343 4.927168 2.735307 5.164928 4.079409 5.124815 5.932983 6.304750 6.426761 0.000000 7.973884 6.556272 8.853072 8.771520 7.920000 5.735042 4.593663 3.375625 5.361401 3.878552 4.957290 2.171825 4.242429 3.422706 2.822566 1.086966 5.272126 2.159991 6.347414 6.609688 4.665128 7.048049 5.353199 7.713206 6.674086 7.745359 6.458177 5.842714 5.874693 2.620831 0.000000 7.631771 6.572502 8.676371 8.508786 7.144486 5.756702 5.181618 3.819619 4.756972 3.389140 6.096033 3.415268 5.901701 2.166843 4.668535 2.151538 7.186653 1.087658 7.456042 8.370951 2.722247 8.471177 7.563776 9.628307 8.937262 9.881869 6.505703 5.059676 4.987695 4.869107 2.461885 0.000000 3.920617 2.823853 4.464082 3.766786 5.156144 2.766166 2.691159 4.054838 4.312552 4.810240 2.171295 4.898617 3.443989 6.174711 4.618179 6.254367 3.909176 6.784634 1.087713 3.392965 7.221017 2.129408 5.323414 4.545887 6.118003 5.797192 2.552831 4.773098 4.948482 5.586404 7.056633 7.872194 0.000000 6.920312 6.330621 8.092910 7.768216 6.064851 5.612493 5.667563 4.532082 4.185388 3.417686 6.913382 4.834711 7.183060 2.152092 6.238498 4.012782 8.595509 2.607075 8.102043 9.564941 1.095284 9.333541 9.260399 10.925356 10.658088 11.420494 6.272194 4.237795 4.075617 6.736659 4.675366 2.359581 8.210361 0.000000 5.379806 5.009519 6.475432 6.343810 4.402624 4.575477 4.971550 4.117508 3.117417 2.831556 6.313803 4.825314 6.864107 2.133471 6.190040 4.433480 8.295441 3.213833 7.338454 9.080097 1.094899 8.647751 9.157406 10.471562 10.535250 11.131706 5.312633 3.380168 2.634735 6.891430 5.316434 3.458560 7.277190 1.766891 0.000000 5.835877 5.414282 7.214443 6.451228 5.029067 4.561844 4.946136 4.099693 3.053238 2.810763 6.286036 4.817244 6.841652 2.134358 6.177105 4.440394 8.270890 3.230520 7.305176 9.050174 1.094941 8.614074 9.136734 10.440896 10.512586 11.104332 5.004602 2.755721 3.073922 6.883254 5.328433 3.488330 7.240585 1.765832 1.784151 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51.3708 77.7587 -2335.5611 -1684.0935 -837.4213 13.7123 77.6995 3.6468 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 0 0 348.28729999999973 AuxInfo=1/0/N:21,26,25,24,23,18,16,22,19,15,9,14,20,12,17,11,10,13,6,8,7,3,4,5,2,1/E:(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1,24.1/rA:42SOOO1O1CC3C3CC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s7;s6;s8s9;s7;s8;s11;s10;s12s13;s12;s13;s14s16;s11;s17;s14;s19s20;s17;s20;s23;s24s25;s6;s9;s9;s15;s16;s18;s19;s21;s21;s21;s22;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.893684 0.000000 1.830509 2.647871 0.000000 1.610925 2.856464 2.844264 0.000000 1.604734 2.952146 2.779038 2.778552 0.000000 2.872977 1.506197 4.058232 3.283551 3.752164 0.000000 4.111149 2.344069 4.860618 4.548828 5.078566 1.515201 0.000000 4.982389 3.217163 5.786562 5.634807 5.608713 2.373058 1.412944 0.000000 3.563443 2.536983 4.959360 4.181800 3.785924 1.567745 2.453742 2.389129 0.000000 4.784855 3.340912 5.875733 5.537335 5.023719 2.446935 2.364957 1.424063 1.526614 0.000000 4.829088 3.128113 5.207700 5.077755 6.046617 2.668517 1.415610 2.457205 3.851215 3.691684 0.000000 6.290074 4.447829 6.879336 6.965565 6.935440 3.747440 2.494560 1.428394 3.771170 2.521576 2.907659 0.000000 6.183588 4.387989 6.410627 6.533334 7.316693 3.940099 2.467580 2.821199 4.841110 4.239579 1.464956 2.488377 0.000000 5.963254 4.615314 7.023108 6.811298 5.937799 3.832218 3.665403 2.438078 2.676889 1.398441 4.885016 2.916953 5.145930 0.000000 6.769261 4.888142 7.116062 7.311249 7.663518 4.323772 2.834195 2.427187 4.782967 3.771616 2.497167 1.422877 1.420296 4.332899 0.000000 7.236014 5.478391 7.896064 8.027869 7.625900 4.772631 3.756210 2.427819 4.355138 2.858193 4.338786 1.437615 3.849021 2.509750 2.565530 0.000000 7.166203 5.486854 7.155892 7.377111 8.437489 5.185432 3.806017 4.294877 6.239344 5.711659 2.523941 3.842161 1.473890 6.602438 2.528509 5.093362 0.000000 7.077197 5.518648 7.932711 7.940350 7.186109 4.778793 4.166653 2.758019 3.919616 2.427614 5.099585 2.456557 4.938006 1.448154 3.807886 1.400511 6.293330 0.000000 4.664506 3.353270 4.849787 4.584757 6.116112 3.181947 2.503742 3.792873 4.651043 4.866158 1.445438 4.352889 2.520700 6.159644 3.814350 5.784033 2.888711 6.504411 0.000000 7.010854 5.575690 6.861645 6.999669 8.440870 5.422668 4.292425 5.144023 6.718154 6.495183 2.877015 5.005597 2.517309 7.560287 3.827741 6.351806 1.442479 7.451839 2.466756 0.000000 6.391185 5.410652 7.601201 7.263972 5.994450 4.704558 4.917533 3.850642 3.243139 2.554307 6.236048 4.432987 6.626192 1.516717 5.849576 3.883469 8.091626 2.576194 7.414509 8.993818 0.000000 5.844091 4.632440 5.754464 5.670482 7.352000 4.560429 3.758348 4.914941 6.012097 6.111607 2.457812 5.184703 2.888083 7.340296 4.307867 6.613828 2.503067 7.512217 1.379588 1.448545 8.665357 0.000000 8.515774 6.782628 8.441099 8.791725 9.729797 6.467124 5.014656 5.222921 7.376344 6.638738 3.855388 4.420304 2.548968 7.324705 2.997516 5.414679 1.427398 6.749833 4.314156 2.456416 8.840511 3.788240 0.000000 8.241526 6.907566 7.933490 8.148192 9.716936 6.821931 5.720015 6.543440 8.141643 7.910055 4.304512 6.292403 3.826313 8.941997 5.012706 7.576013 2.485195 8.748779 3.759693 1.427727 10.392449 2.492066 2.819684 0.000000 9.530366 7.891184 9.310756 9.706577 10.830642 7.655728 6.259832 6.587122 8.670218 8.008355 4.993009 5.823451 3.833801 8.725398 4.400658 6.797378 2.470359 8.144410 5.144740 2.833754 10.240600 4.282249 1.403359 2.437198 0.000000 9.414069 7.951948 9.088704 9.425176 10.830769 7.815832 6.564229 7.163282 9.015057 8.576835 5.181718 6.640926 4.343367 9.460639 5.250562 7.774483 2.869856 9.058020 4.927538 2.461699 10.956325 3.780119 2.452130 1.400666 1.422437 0.000000 2.897934 2.125625 4.243015 2.726205 3.934736 1.105758 2.231591 3.259478 2.255529 3.337824 3.044067 4.577574 4.424753 4.694293 5.007215 5.650764 5.512553 5.672469 3.150843 5.525149 5.459021 4.484159 6.858566 6.862579 7.952337 7.960413 0.000000 4.104745 3.393596 5.700078 4.384068 4.249222 2.213140 3.139164 3.093691 1.107337 2.185329 4.461228 4.401006 5.459857 3.080718 5.410492 4.895704 6.824729 4.360321 5.168154 7.260570 3.375204 6.513118 7.960412 8.665466 9.236994 9.557614 2.423371 0.000000 3.169058 2.565057 4.573429 4.069616 2.971256 2.211368 3.277759 3.210085 1.105490 2.210342 4.640158 4.539486 5.659047 3.055141 5.589899 4.994717 7.042835 4.393096 5.340496 7.477680 3.245411 6.708139 8.187225 8.892633 9.473867 9.795303 2.874934 1.779737 0.000000 7.827631 5.939840 8.083492 8.391383 8.700831 5.415192 3.928866 3.417581 5.802032 4.672053 3.491184 2.164881 2.182343 5.008745 1.094703 2.817864 2.757493 4.200627 4.699224 4.188918 6.505993 4.962022 2.660927 5.154175 4.008204 5.093651 6.094694 6.407834 6.589801 0.000000 8.258241 6.463268 8.812963 9.053932 8.673222 5.804036 4.677312 3.434550 5.449716 3.953658 5.041306 2.201440 4.267178 3.493608 2.858551 1.095952 5.299387 2.167899 6.472049 6.665291 4.744010 7.139200 5.327296 7.764945 6.643951 7.765772 6.662839 5.969469 6.080769 2.672391 0.000000 8.017424 6.529395 8.876276 8.924412 7.986438 5.820112 5.262807 3.854907 4.835607 3.410712 6.180350 3.446490 5.932405 2.183792 4.712005 2.156748 7.233538 1.096928 7.593377 8.449265 2.748462 8.575629 7.560519 9.709644 8.933619 9.930866 6.703746 5.190647 5.199482 4.931288 2.480197 0.000000 3.851552 2.896769 4.161582 3.562086 5.372571 2.842276 2.732801 4.139763 4.399648 4.955757 2.191772 4.982251 3.503568 6.328088 4.685365 6.369156 3.983447 6.897400 1.094782 3.462173 7.430855 2.152634 5.408853 4.643243 6.210673 5.896629 2.549792 4.844562 4.979206 5.646391 7.167993 7.994081 0.000000 7.459733 6.436010 8.604624 8.364178 7.015577 5.744750 5.811316 4.616237 4.322130 3.463815 7.061432 4.923114 7.279705 2.178428 6.339650 4.069151 8.716614 2.669332 8.313947 9.724616 1.102894 9.514600 9.328915 11.094393 10.731280 11.552616 6.516931 4.427949 4.332369 6.847861 4.731554 2.379715 8.409977 0.000000 5.933095 5.159524 7.073657 6.960980 5.322553 4.731782 5.147873 4.232245 3.278214 2.901499 6.501628 4.955679 7.013802 2.177854 6.339855 4.533170 8.479542 3.300441 7.590852 9.301901 1.106630 8.878293 9.298587 10.711310 10.687904 11.340714 5.526731 3.570636 2.909033 7.050060 5.418204 3.501014 7.511086 1.784613 0.000000 6.418723 5.612299 7.827939 7.086813 6.006740 4.725318 5.125462 4.220820 3.195067 2.874701 6.475908 4.955986 6.992973 2.179890 6.332535 4.549682 8.453731 3.326393 7.559526 9.269585 1.106621 8.843541 9.275270 10.676285 10.660808 11.308100 5.285441 2.956415 3.273109 7.049054 5.439060 3.542324 7.480224 1.785108 1.777197 0.000000 6.100996 5.181387 5.888391 5.725103 7.676392 5.228737 4.653201 5.897582 6.748911 7.017231 3.455728 6.257615 3.984294 8.295877 5.404201 7.691176 3.482822 8.549082 2.152949 2.191224 9.566928 1.096375 4.646125 2.695956 4.890902 4.093357 4.985807 7.197568 7.385119 6.040501 8.233790 9.622402 2.489321 10.458126 9.731534 9.693119 0.000000 8.897804 7.078241 8.904455 9.294947 9.986735 6.689315 5.182440 5.089535 7.390716 6.453447 4.242577 4.040454 2.793907 6.943370 2.682842 4.796831 2.191888 6.182274 4.989899 3.457456 8.452335 4.687150 1.093956 3.913198 2.149559 3.431349 7.196286 7.979703 8.199704 1.982292 4.529920 6.888629 6.071210 8.826347 8.967092 8.949497 5.621156 0.000000 8.379189 7.245328 7.987992 8.137904 9.917680 7.244829 6.310092 7.280892 8.659912 8.595199 4.913508 7.181786 4.693560 9.710799 5.968569 8.514268 3.470394 9.629689 4.072558 2.178016 11.121226 2.696285 3.915950 1.096329 3.436566 2.171038 7.157121 9.150011 9.371934 6.195734 8.769642 10.623004 4.767895 11.881898 11.392173 11.353744 2.434558 5.009522 0.000000 10.546126 8.866011 10.309686 10.769744 11.805929 8.612706 7.175766 7.362577 9.542224 8.768327 5.971266 6.450491 4.713626 9.366194 5.046623 7.261785 3.457375 8.646637 6.216453 3.929140 10.880739 5.377637 2.166705 3.429234 1.095389 2.185085 8.953649 10.109127 10.348983 4.446695 6.949511 9.344269 7.290136 11.285620 11.366233 11.341154 5.968383 2.465043 4.342682 0.000000 10.357202 8.959330 9.950581 10.315407 11.803705 8.861294 7.639968 8.258224 10.089722 9.671179 6.247409 7.721345 5.438441 10.552315 6.322167 8.826623 3.964906 10.126617 5.894739 3.455691 12.049646 4.662261 3.442421 2.171841 2.187946 1.095076 8.963978 10.621240 10.863425 6.103143 8.768542 10.980846 6.810754 12.637709 12.433504 12.399127 4.787736 4.328641 2.509228 2.517736 0.000000 2.299989 2.321618 1.003894 3.266624 3.439462 3.761923 4.274583 5.231085 4.819849 5.533774 4.450849 6.202774 5.564540 6.706560 6.310085 7.284275 6.246403 7.471842 4.113568 5.975943 7.463312 4.956271 7.500606 7.042665 8.353897 8.156317 4.065545 5.654505 4.599816 7.239800 8.144890 8.445148 3.583880 8.438247 7.028025 7.769201 5.165438 7.974050 7.150899 9.340769 9.024293 0.000000 0.2462876 0.1366036 0.0923177 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= 285 285 286 286 286 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 18528 NPrTT= 94988 LenC2= 15490 LenP2D= 48065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.16D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 284 284 285 285 285 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1506.33370694154 -1506.55344889721 -0.219741955672 -1506.69376800305 -0.140319105840 -1505.81519851998 0.878569483072 -1506.94929035344 -1.134091833462 -1507.02554692189 -0.076256568443 -1507.04326201414 -0.017715092251 -1507.04746222219 -0.004200208048 -1507.04761621357 -0.000153991383 -1507.04771970790 -0.000103494328 -1507.04772535116 -0.000005643265 -1507.04772668511 -0.000001333943 -1507.04772850409 -0.000001818978 -1507.04775454131 -0.000026037224 -1507.04775054892 0.000003992386 -1507.04775495349 -0.000004404567 -1507.04775509502 -0.000000141529 -1507.04775509812 -0.000000003104 -1507.04775509827 -0.000000000151 -1507.04775509831 -0.000000000040 -1507.04775509832 -0.000000000004 -1507.04775510 21 1.503661092807e+03 -8.366844392527e+03 2.938206152472e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292234 IEndB= 292234 NGot= 402653184 MDV= 402467891 LenX= 402467891 LenY= 402377450 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.30209806e-01 1.28907692e+00 -6.16335048e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 8 8 8 8 6 6 6 6 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 1 0.037588935 -0.002215854 -0.023971733 0.070356531 0.013855548 -0.053603894 0.021332612 -0.044879790 -0.052898590 0.013148512 -0.093183246 0.129861056 -0.141819662 0.086116763 -0.028456739 -0.003222584 0.027987167 0.031711161 0.013839659 -0.031749118 -0.004123777 -0.001303213 -0.007062027 0.000090528 0.007780365 0.017059014 0.006779913 -0.036680435 0.020709990 0.004364824 -0.016141003 0.001695684 0.002314965 0.024014571 0.006729719 -0.004046951 -0.010935079 0.033125272 -0.005454098 -0.016925139 -0.007047849 0.003368311 0.016189886 -0.006397965 -0.000399513 -0.011467956 0.020902720 -0.003172003 0.014056108 0.010110590 -0.003567834 0.032431587 0.011501157 -0.006567127 0.022893666 -0.036396516 0.005291004 0.015476169 0.003750777 -0.002933914 -0.006705684 0.004128297 0.000109140 -0.041753640 -0.019534509 0.008943077 0.000349649 0.009699267 -0.002042805 0.015432757 -0.004876303 -0.000642010 -0.005797800 0.020996725 -0.003831115 0.009667648 -0.020837655 0.003407779 -0.000369686 -0.008559413 0.004570133 -0.007299224 -0.001907578 0.004477129 -0.008312307 -0.010766269 -0.000999670 0.005904065 0.002133451 -0.001280701 0.004364731 0.004446356 -0.001278545 -0.003676682 0.004292442 -0.000494020 -0.005612378 -0.001073432 0.000009432 -0.001505110 0.004910540 -0.000869711 -0.007095422 -0.004548045 -0.002151975 -0.006030691 -0.003237827 0.005170113 0.004034217 -0.004021935 0.000640239 -0.004443318 0.005142580 -0.000635800 -0.002570444 -0.005559411 0.001472394 0.003793274 0.004862492 -0.001458529 0.006253577 -0.002521430 -0.000143566 0.000758937 0.002219622 -0.007556577 0.141819662 0.026164542 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1507.15074834492 -1507.15078343086 -0.000035085945 -1507.15078059459 0.000002836278 -1507.15078417814 -0.000003583559 -1507.15088447408 -0.000100295940 -1507.15089065264 -0.000006178553 -1507.15086383021 0.000026822429 -1507.15089686210 -0.000033031892 -1507.15089828959 -0.000001427492 -1507.15089830717 -0.000000017575 -1507.15089830809 -0.000000000928 -1507.15089830823 -0.000000000141 -1507.15089830827 -0.000000000034 -1507.15089830827 -0.000000000002 -1507.15089831 14 1.500692367075e+03 -8.221914634458e+03 2.868011440362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292234 IEndB= 292234 NGot= 402653184 MDV= 402467891 LenX= 402467891 LenY= 402377450 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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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0.993835 1.003048 1.015852 1.023238 1.038567 1.067037 1.080134 1.102394 1.109757 1.134761 1.140853 1.149152 1.167370 1.176627 1.186096 1.195273 1.206845 1.217738 1.251403 1.254852 1.269811 1.282671 1.302506 1.316145 1.326386 1.374567 1.411452 1.423947 1.453208 1.492314 1.508493 1.531100 1.729308 5.001555 5.011086 5.052648 7.108562 22.244275 22.425710 22.478241 22.528839 22.550926 22.564481 22.582535 22.596556 22.621300 22.624234 22.649679 22.662837 22.675109 22.699180 22.709270 22.748088 22.755188 22.766545 22.785858 22.808446 22.841877 41.353456 41.378495 41.399528 41.495306 191.306756 121.098752 29.118180 29.118464 29.117876 29.118111 15.958553 15.953485 15.952945 15.953255 15.950847 15.955194 15.952314 15.953270 15.952914 15.952064 15.955710 15.948726 15.953574 15.954654 15.955006 15.955087 15.953511 15.953997 15.955167 15.954625 15.955737 18.409649 17.472549 17.476612 17.480406 2.580360 2.725338 2.639798 2.893923 1.524206 1.484886 1.508860 1.573878 1.530761 1.576576 1.598800 1.612492 1.919260 1.621759 1.876755 2.429879 1.619136 1.493265 1.549014 1.562132 1.442198 1.461638 1.557816 1.837768 1.162011 2.083224 1.440703 1.516582 1.270042 2.316177 1.490121 1.477863 1.386658 1.425179 1.318137 1.323714 1.306543 1.305484 1.467399 1.255726 1.429930 1.419079 1.532571 1.466882 1.461510 1.583776 1.099243 1.414776 1.493102 1.471046 1.100062 1.605074 1.613353 2.188711 2.284972 1.293694 2.001772 1.973821 1.545733 2.370553 2.345657 1.201828 1.197171 1.231426 1.413151 3.386322 2.462846 2.311146 1.414600 1.484128 2.007927 2.438803 1.796281 1.540414 3.125230 1.743318 1.682560 1.171642 1.587778 1.499384 1.358419 1.306851 1.232520 1.528944 1.339392 1.282280 1.252967 1.270425 1.178607 1.314979 1.366042 1.277883 1.539971 1.169953 1.571009 1.338488 1.252481 1.357198 1.398516 1.844819 1.210652 1.340533 1.283333 1.294961 1.358603 1.055766 1.239065 1.388229 1.573718 1.308766 1.803050 1.378279 1.450627 1.576665 1.459985 1.402095 1.757165 1.446876 1.412704 1.900809 1.799677 1.606395 1.533669 1.714117 1.897473 2.209389 1.609067 1.747039 1.918555 1.859749 1.560859 2.030852 1.916880 1.892337 1.622196 2.012872 1.858125 1.625019 2.208270 1.661779 1.848522 2.202755 2.124553 1.892433 2.162293 1.871920 2.100041 2.232584 1.921795 2.390470 1.806968 2.292265 2.385276 1.655625 2.182867 1.902173 1.878161 2.091502 2.365910 2.433776 2.544946 2.106736 2.214737 2.412460 1.794063 2.415594 2.166821 2.261157 2.447091 2.233951 2.183028 2.475790 2.274019 2.064999 2.468766 2.545831 3.260309 2.705691 3.031257 2.460466 2.980954 2.643822 2.547452 2.718742 2.495824 2.613244 2.277983 2.443160 2.250496 2.393027 2.606152 2.441879 2.412359 2.610995 2.403169 2.879948 2.805614 2.580191 2.699767 2.731113 2.707681 2.837640 2.964799 3.008396 2.960968 2.855938 2.957284 2.830198 2.853792 2.931970 2.880858 2.620293 2.779315 2.802983 3.211116 2.907538 2.782176 2.838753 2.890700 2.925949 2.865967 2.723293 2.972601 3.061974 2.937774 2.875171 3.098304 3.201216 2.805313 2.889055 3.285835 4.366475 4.672198 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0.000002751 -0.000000844 0.000000275 -0.000000137 0.000000868 -0.000003954 0.000001720 0.000001462 -0.000002556 0.000000848 0.000000613 0.000000532 -0.000000338 0.000002000 0.000002465 -0.000004090 0.000002275 -0.000004235 -0.000002595 -0.000004991 -0.000002502 -0.000001168 -0.000001041 -0.000000188 -0.000001802 0.000000828 -0.000000990 0.000000121 -0.000000909 0.000000005 -0.000000098 0.000001286 -0.000004090 0.000001482 -0.000001331 -0.000000913 -0.000000103 -0.000012132 -0.000003636 348.28729999999973 AuxInfo=1/0/N:21,26,25,24,23,18,16,22,19,15,9,14,20,12,17,11,10,13,6,8,7,3,4,5,2,1/E:(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1,24.1/rA:42SOOO1O1CC3C3CC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s7;s6;s8s9;s7;s8;s11;s10;s12s13;s12;s13;s14s16;s11;s17;s14;s19s20;s17;s20;s23;s24s25;s6;s9;s9;s15;s16;s18;s19;s21;s21;s21;s22;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000154823 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C21H16O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.28729999999973 0 1 AuxInfo=1/0/N:21,26,25,24,23,18,16,22,19,15,9,14,20,12,17,11,10,13,6,8,7,3,4,5,2,1/E:(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1,24.1/rA:42SOOO1O1CC3C3CC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s7;s6;s8s9;s7;s8;s11;s10;s12s13;s12;s13;s14s16;s11;s17;s14;s19s20;s17;s20;s23;s24s25;s6;s9;s9;s15;s16;s18;s19;s21;s21;s21;s22;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31237.inp" -scrdir="/scratch/" chk=000154823-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 000154823 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 32 16 16 16 16 12 12 12 12 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 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000287 0.000075 0.165340 0.026691 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.684133e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2346.0599140747 300 700 300 95 95 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 42 42 42 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 0 0 348.28729999999973 AuxInfo=1/0/N:21,26,25,24,23,18,16,22,19,15,9,14,20,12,17,11,10,13,6,8,7,3,4,5,2,1/E:(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1,24.1/rA:42SOOO1O1CC3C3CC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s7;s6;s8s9;s7;s8;s11;s10;s12s13;s12;s13;s14s16;s11;s17;s14;s19s20;s17;s20;s23;s24s25;s6;s9;s9;s15;s16;s18;s19;s21;s21;s21;s22;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.893684 0.000000 1.830509 2.647871 0.000000 1.610925 2.856464 2.844264 0.000000 1.604735 2.952146 2.779038 2.778553 0.000000 2.872977 1.506197 4.058232 3.283551 3.752165 0.000000 4.111149 2.344069 4.860618 4.548828 5.078566 1.515201 0.000000 4.982389 3.217163 5.786562 5.634808 5.608714 2.373058 1.412945 0.000000 3.563443 2.536983 4.959360 4.181801 3.785924 1.567745 2.453742 2.389128 0.000000 4.784854 3.340912 5.875733 5.537335 5.023719 2.446935 2.364957 1.424063 1.526613 0.000000 4.829087 3.128113 5.207699 5.077755 6.046617 2.668517 1.415610 2.457205 3.851215 3.691684 0.000000 6.290073 4.447829 6.879336 6.965565 6.935440 3.747440 2.494560 1.428393 3.771169 2.521576 2.907658 0.000000 6.183588 4.387988 6.410627 6.533334 7.316693 3.940099 2.467580 2.821198 4.841109 4.239579 1.464956 2.488377 0.000000 5.963254 4.615314 7.023108 6.811299 5.937799 3.832218 3.665403 2.438078 2.676889 1.398442 4.885016 2.916952 5.145930 0.000000 6.769261 4.888142 7.116062 7.311249 7.663519 4.323772 2.834195 2.427186 4.782967 3.771617 2.497167 1.422877 1.420296 4.332899 0.000000 7.236014 5.478391 7.896064 8.027869 7.625900 4.772631 3.756210 2.427819 4.355138 2.858194 4.338786 1.437615 3.849021 2.509750 2.565530 0.000000 7.166203 5.486853 7.155892 7.377111 8.437489 5.185432 3.806017 4.294877 6.239343 5.711659 2.523941 3.842161 1.473890 6.602438 2.528509 5.093362 0.000000 7.077197 5.518648 7.932710 7.940350 7.186109 4.778793 4.166653 2.758018 3.919615 2.427614 5.099584 2.456557 4.938005 1.448153 3.807886 1.400511 6.293330 0.000000 4.664506 3.353270 4.849787 4.584757 6.116113 3.181948 2.503742 3.792873 4.651043 4.866157 1.445438 4.352889 2.520699 6.159644 3.814350 5.784033 2.888711 6.504411 0.000000 7.010854 5.575691 6.861645 6.999670 8.440871 5.422668 4.292426 5.144023 6.718154 6.495184 2.877016 5.005597 2.517310 7.560288 3.827741 6.351807 1.442479 7.451839 2.466756 0.000000 6.391184 5.410652 7.601201 7.263972 5.994450 4.704558 4.917533 3.850642 3.243139 2.554307 6.236047 4.432987 6.626192 1.516717 5.849576 3.883469 8.091625 2.576193 7.414509 8.993818 0.000000 5.844090 4.632439 5.754464 5.670481 7.352000 4.560429 3.758348 4.914941 6.012096 6.111607 2.457812 5.184703 2.888083 7.340296 4.307868 6.613828 2.503067 7.512217 1.379588 1.448546 8.665356 0.000000 8.515774 6.782628 8.441099 8.791725 9.729798 6.467125 5.014657 5.222921 7.376344 6.638738 3.855389 4.420304 2.548969 7.324704 2.997516 5.414679 1.427398 6.749833 4.314156 2.456417 8.840511 3.788240 0.000000 8.241526 6.907566 7.933490 8.148192 9.716937 6.821931 5.720016 6.543440 8.141643 7.910056 4.304513 6.292403 3.826313 8.941997 5.012707 7.576013 2.485195 8.748779 3.759693 1.427727 10.392449 2.492066 2.819684 0.000000 9.530365 7.891184 9.310755 9.706577 10.830642 7.655729 6.259832 6.587122 8.670217 8.008356 4.993009 5.823452 3.833801 8.725398 4.400658 6.797378 2.470359 8.144410 5.144740 2.833754 10.240600 4.282249 1.403359 2.437198 0.000000 9.414069 7.951948 9.088704 9.425176 10.830770 7.815833 6.564230 7.163283 9.015057 8.576836 5.181719 6.640927 4.343368 9.460639 5.250562 7.774483 2.869857 9.058021 4.927538 2.461699 10.956325 3.780119 2.452131 1.400666 1.422438 0.000000 2.897933 2.125624 4.243015 2.726204 3.934736 1.105758 2.231591 3.259479 2.255529 3.337824 3.044067 4.577575 4.424753 4.694294 5.007215 5.650765 5.512553 5.672469 3.150843 5.525150 5.459021 4.484159 6.858566 6.862579 7.952337 7.960413 0.000000 4.104745 3.393595 5.700078 4.384068 4.249222 2.213139 3.139164 3.093692 1.107337 2.185329 4.461227 4.401005 5.459857 3.080718 5.410492 4.895704 6.824729 4.360321 5.168153 7.260570 3.375205 6.513118 7.960412 8.665466 9.236994 9.557615 2.423371 0.000000 3.169059 2.565057 4.573430 4.069616 2.971256 2.211368 3.277759 3.210085 1.105490 2.210342 4.640157 4.539486 5.659046 3.055141 5.589899 4.994717 7.042835 4.393096 5.340496 7.477680 3.245411 6.708138 8.187225 8.892633 9.473867 9.795304 2.874934 1.779737 0.000000 7.827631 5.939840 8.083492 8.391383 8.700831 5.415192 3.928866 3.417580 5.802031 4.672053 3.491184 2.164881 2.182343 5.008745 1.094703 2.817863 2.757493 4.200626 4.699224 4.188918 6.505992 4.962022 2.660927 5.154176 4.008204 5.093652 6.094695 6.407834 6.589801 0.000000 8.258241 6.463268 8.812963 9.053932 8.673222 5.804036 4.677312 3.434550 5.449716 3.953659 5.041306 2.201440 4.267177 3.493608 2.858551 1.095952 5.299387 2.167899 6.472049 6.665291 4.744011 7.139200 5.327295 7.764945 6.643951 7.765772 6.662839 5.969469 6.080769 2.672390 0.000000 8.017425 6.529396 8.876276 8.924413 7.986438 5.820113 5.262807 3.854907 4.835606 3.410713 6.180350 3.446490 5.932405 2.183792 4.712005 2.156748 7.233537 1.096929 7.593377 8.449266 2.748463 8.575629 7.560519 9.709644 8.933619 9.930866 6.703747 5.190648 5.199482 4.931288 2.480197 0.000000 3.851551 2.896768 4.161582 3.562086 5.372571 2.842276 2.732801 4.139763 4.399647 4.955757 2.191772 4.982250 3.503568 6.328088 4.685365 6.369155 3.983446 6.897399 1.094782 3.462173 7.430854 2.152634 5.408853 4.643243 6.210673 5.896630 2.549791 4.844561 4.979206 5.646391 7.167992 7.994080 0.000000 7.459733 6.436011 8.604624 8.364179 7.015577 5.744750 5.811316 4.616237 4.322130 3.463815 7.061432 4.923114 7.279705 2.178428 6.339650 4.069150 8.716614 2.669332 8.313947 9.724616 1.102894 9.514600 9.328915 11.094394 10.731280 11.552617 6.516932 4.427950 4.332369 6.847861 4.731554 2.379715 8.409977 0.000000 5.933096 5.159524 7.073657 6.960981 5.322553 4.731782 5.147873 4.232245 3.278214 2.901499 6.501627 4.955678 7.013802 2.177854 6.339855 4.533170 8.479541 3.300440 7.590852 9.301901 1.106629 8.878293 9.298586 10.711310 10.687904 11.340714 5.526731 3.570636 2.909033 7.050059 5.418204 3.501014 7.511085 1.784613 0.000000 6.418723 5.612299 7.827939 7.086814 6.006740 4.725318 5.125462 4.220820 3.195067 2.874701 6.475908 4.955986 6.992973 2.179890 6.332535 4.549682 8.453731 3.326393 7.559526 9.269585 1.106622 8.843540 9.275270 10.676285 10.660808 11.308101 5.285441 2.956415 3.273109 7.049054 5.439060 3.542324 7.480223 1.785108 1.777197 0.000000 6.100995 5.181387 5.888391 5.725102 7.676393 5.228737 4.653201 5.897582 6.748911 7.017231 3.455728 6.257615 3.984294 8.295877 5.404201 7.691176 3.482822 8.549082 2.152948 2.191225 9.566928 1.096375 4.646126 2.695956 4.890902 4.093358 4.985806 7.197567 7.385119 6.040502 8.233790 9.622402 2.489321 10.458126 9.731534 9.693119 0.000000 8.897803 7.078241 8.904455 9.294947 9.986735 6.689315 5.182440 5.089534 7.390715 6.453447 4.242577 4.040454 2.793907 6.943370 2.682841 4.796831 2.191888 6.182274 4.989898 3.457456 8.452335 4.687150 1.093956 3.913198 2.149559 3.431350 7.196286 7.979702 8.199704 1.982292 4.529919 6.888629 6.071209 8.826346 8.967091 8.949496 5.621157 0.000000 8.379189 7.245329 7.987992 8.137904 9.917681 7.244830 6.310093 7.280892 8.659912 8.595199 4.913509 7.181787 4.693561 9.710799 5.968569 8.514268 3.470395 9.629690 4.072559 2.178016 11.121226 2.696286 3.915951 1.096329 3.436566 2.171038 7.157121 9.150011 9.371935 6.195735 8.769642 10.623004 4.767896 11.881899 11.392173 11.353744 2.434558 5.009522 0.000000 10.546125 8.866010 10.309685 10.769743 11.805929 8.612706 7.175765 7.362576 9.542223 8.768327 5.971265 6.450491 4.713626 9.366193 5.046623 7.261785 3.457374 8.646637 6.216452 3.929139 10.880738 5.377637 2.166704 3.429233 1.095388 2.185085 8.953649 10.109127 10.348982 4.446695 6.949511 9.344269 7.290136 11.285620 11.366232 11.341154 5.968383 2.465043 4.342682 0.000000 10.357202 8.959330 9.950581 10.315407 11.803705 8.861294 7.639968 8.258224 10.089721 9.671180 6.247410 7.721346 5.438442 10.552315 6.322167 8.826623 3.964907 10.126617 5.894739 3.455691 12.049646 4.662261 3.442421 2.171841 2.187946 1.095075 8.963978 10.621241 10.863425 6.103144 8.768542 10.980846 6.810754 12.637710 12.433504 12.399127 4.787736 4.328641 2.509228 2.517736 0.000000 2.299988 2.321618 1.003893 3.266624 3.439462 3.761923 4.274583 5.231085 4.819848 5.533773 4.450848 6.202773 5.564540 6.706560 6.310085 7.284275 6.246403 7.471842 4.113568 5.975943 7.463311 4.956270 7.500606 7.042665 8.353897 8.156317 4.065544 5.654504 4.599816 7.239799 8.144890 8.445148 3.583879 8.438246 7.028025 7.769200 5.165438 7.974050 7.150899 9.340768 9.024294 0.000000 C21H16O4S 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 0 0 348.28729999999973 AuxInfo=1/0/N:21,26,25,24,23,18,16,22,19,15,9,14,20,12,17,11,10,13,6,8,7,3,4,5,2,1/E:(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1,24.1/rA:42SOOO1O1CC3C3CC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s7;s6;s8s9;s7;s8;s11;s10;s12s13;s12;s13;s14s16;s11;s17;s14;s19s20;s17;s20;s23;s24s25;s6;s9;s9;s15;s16;s18;s19;s21;s21;s21;s22;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2462876 0.1366036 0.0923177 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= 18528 NPrTT= 94988 LenC2= 15490 LenP2D= 48065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.16D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 284 284 284 284 285 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1506.41396818656 -1506.65840450352 -0.244436316952 -1504.33167280138 2.326731702142 -1506.94630222161 -2.614629420232 -1506.74338719500 0.202915026608 -1506.98487475011 -0.241487555109 -1507.12854031032 -0.143665560213 -1507.13408989568 -0.005549585358 -1507.14888181169 -0.014791916013 -1507.15035472406 -0.001472912366 -1507.15059959839 -0.000244874329 -1507.15061717465 -0.000017576263 -1507.15062235906 -0.000005184411 -1507.15090132591 -0.000278966852 -1507.15091302705 -0.000011701136 -1507.15088290983 0.000030117220 -1507.15091796626 -0.000035056432 -1507.15092138983 -0.000003423571 -1507.15092142982 -0.000000039985 -1507.15092143139 -0.000000001579 -1507.15092143175 -0.000000000351 -1507.15092143189 -0.000000000144 -1507.15092143193 -0.000000000045 -1507.15092143 23 1.500692182689e+03 -8.221913995760e+03 2.868010977564e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292726 IEndB= 292726 NGot= 939524096 MDV= 939338311 LenX= 939338311 LenY= 939247870 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 3.50D+03 4.51D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 6.62D+02 3.40D+00. 126 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 4.86D+00 2.01D-01. 126 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 7.90D-03 1.08D-02. 104 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 2.72D-06 1.62D-04. 24 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 2.88D-10 1.47D-06. 3 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 3.90D-14 2.88D-08. 1 vectors produced by pass 7 Test12= 1.95D-14 1.00D-09 XBig12= 1.54D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 636 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 347.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 515.140 3.779 384.980 -9.384 16.318 142.316 1201.026 -90.878 962.163 -19.345 69.570 309.205 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7349.300S Fri Sep 1 03:32:27 2017 -88.33623 -18.82278 -18.81674 -18.80568 -18.80467 -9.98717 -9.93981 -9.93960 -9.93489 -9.93440 -9.93301 -9.93254 -9.93108 -9.92850 -9.92657 -9.92411 -9.92335 -9.92293 -9.92196 -9.92155 -9.92087 -9.92083 -9.91992 -9.91974 -9.91924 -9.90470 -7.92523 -5.94479 -5.94425 -5.94261 -1.02730 -0.93892 -0.93456 -0.91879 -0.83152 -0.80783 -0.77375 -0.76121 -0.74491 -0.71672 -0.70104 -0.68333 -0.66998 -0.66270 -0.64794 -0.62957 -0.59900 -0.58134 -0.57661 -0.56134 -0.54361 -0.53286 -0.50884 -0.50658 -0.48167 -0.47458 -0.46796 -0.45614 -0.44596 -0.43498 -0.43015 -0.42312 -0.41493 -0.41023 -0.40657 -0.39808 -0.38971 -0.38428 -0.37903 -0.37716 -0.37408 -0.36906 -0.36417 -0.35471 -0.35097 -0.34831 -0.34627 -0.34137 -0.32394 -0.31416 -0.31221 -0.30719 -0.30208 -0.29831 -0.29410 -0.28852 -0.28420 -0.28118 -0.27095 -0.26355 -0.25762 -0.24994 -0.23768 -0.21407 -0.19428 -0.15764 -0.10714 -0.09924 -0.07998 -0.05199 -0.04028 -0.03541 -0.01813 0.00387 0.01999 0.03194 0.05308 0.06984 0.07534 0.07709 0.08749 0.08974 0.09818 0.10556 0.10866 0.11113 0.11952 0.12065 0.12677 0.13340 0.13623 0.14033 0.14633 0.15012 0.15094 0.16954 0.17460 0.18616 0.19284 0.19886 0.20152 0.20894 0.21184 0.21578 0.22074 0.22578 0.23071 0.24256 0.24745 0.25592 0.25959 0.26567 0.26793 0.27543 0.27958 0.28052 0.28751 0.29571 0.29975 0.30515 0.31065 0.31457 0.31938 0.32700 0.33135 0.33230 0.34334 0.34405 0.34717 0.34964 0.35301 0.35850 0.36170 0.36815 0.36937 0.37316 0.37643 0.38153 0.38743 0.38944 0.39245 0.39768 0.40996 0.41343 0.41504 0.41924 0.42355 0.43267 0.44071 0.45446 0.45809 0.47012 0.47505 0.47929 0.49273 0.49779 0.50197 0.50748 0.50910 0.50968 0.52018 0.52681 0.54250 0.55231 0.56641 0.57113 0.57797 0.58382 0.58683 0.59332 0.59919 0.60240 0.60892 0.62115 0.62358 0.63272 0.64547 0.65022 0.66662 0.67337 0.68077 0.69124 0.71130 0.72419 0.73427 0.73685 0.74384 0.76417 0.76936 0.77809 0.78862 0.81316 0.83566 0.84312 0.85153 0.87208 0.87855 0.90650 0.91742 0.92625 0.93534 0.94324 0.95708 0.95829 0.96973 0.97994 0.98879 0.99384 1.00302 1.01585 1.02323 1.03856 1.06703 1.08013 1.10239 1.10973 1.13474 1.14084 1.14911 1.16734 1.17660 1.18609 1.19528 1.20682 1.21773 1.25140 1.25484 1.26981 1.28267 1.30249 1.31612 1.32639 1.37456 1.41146 1.42394 1.45322 1.49231 1.50848 1.53110 1.72928 5.00157 5.01105 5.05264 7.10855 22.24427 22.42571 22.47824 22.52884 22.55093 22.56448 22.58253 22.59655 22.62130 22.62423 22.64968 22.66284 22.67511 22.69918 22.70927 22.74809 22.75519 22.76654 22.78586 22.80845 22.84188 41.35345 41.37848 41.39952 41.49530 191.30674 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 41 42 S O O O O C C C C 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 H 1.165706 -0.441550 -0.548253 -0.483874 -0.462307 -0.274337 0.113126 -0.227681 -0.549207 0.188337 0.357698 0.663529 0.309173 0.314914 -0.741279 -0.488867 0.116851 -0.432568 -0.473118 0.422097 -0.813090 -0.485395 -0.333157 -0.436960 -0.259246 -0.249443 0.287321 0.244373 0.259698 0.238402 0.246169 0.229419 0.267031 0.231477 0.241845 0.231959 0.240661 0.221311 0.245547 0.231091 0.233732 0.398867 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 26 S O O O O C C C C C C C C C C C C C C C C C C C C C 1.165706 -0.441550 -0.149385 -0.483874 -0.462307 0.012984 0.113126 -0.227681 -0.045137 0.188337 0.357698 0.663529 0.309173 0.314914 -0.502877 -0.242698 0.116851 -0.203150 -0.206087 0.422097 -0.107809 -0.244734 -0.111847 -0.191413 -0.028154 -0.015711 0.00000 -1.96990969e+00 1.87763221e+00 -2.65087578e-01 5.15139704e+02 3.77863957e+00 3.84979952e+02 -9.38382089e+00 1.63180004e+01 1.42316045e+02 -19.0234 -4.5949 -1.7328 0.0011 0.0013 0.0016 6.6160 20.7311 26.5871 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.2421 20.6115 26.5133 36.5106 54.2611 62.4193 85.7684 107.7255 111.9279 152.6438 160.5404 173.2568 181.6720 220.1442 238.0561 243.8932 266.7414 278.8648 295.5035 311.5898 322.6398 333.5120 349.5988 368.5813 417.4045 421.9529 448.1860 455.9081 472.1720 485.0696 519.0450 531.4987 535.8819 550.1359 558.9293 569.7629 581.2819 612.9435 620.1274 634.7891 676.8326 710.7398 740.5644 760.7275 770.0670 772.6421 797.5494 803.9108 818.1207 823.9695 855.8475 863.9363 865.7767 889.7313 907.3257 934.9179 948.7957 958.6325 962.0943 971.3823 975.3479 981.3615 987.6492 996.3497 1023.0162 1039.0542 1040.1896 1051.5425 1095.9782 1102.3438 1128.8776 1161.1942 1165.6685 1180.4429 1182.8416 1212.0321 1226.6464 1234.0566 1241.1224 1251.9863 1275.4230 1288.5913 1293.2095 1324.8546 1341.5571 1374.3075 1395.5185 1400.5006 1406.0027 1412.5845 1430.9941 1445.4787 1459.7229 1463.3473 1468.6161 1472.5084 1486.6377 1510.7337 1552.6255 1579.6106 1607.5834 1617.1438 1622.8217 1629.9029 2975.0296 2992.6905 3024.5827 3049.4530 3053.1374 3087.7514 3121.3679 3125.2372 3127.7594 3135.8391 3144.7348 3146.2867 3154.0236 3155.2186 3168.4369 3452.3553 1.0255 8.3105 11.8369 6.2027 4.4179 4.4017 7.3146 7.1064 4.3007 3.2379 3.3756 5.0210 3.8605 3.0873 3.6375 3.3630 2.8653 3.9222 5.0040 4.7787 8.2523 7.5869 4.2648 5.7860 3.7607 3.2143 4.9791 6.2649 4.7915 5.7926 5.8889 3.5688 3.8032 5.2761 3.7110 6.1355 3.7309 4.9417 5.2281 6.2560 5.7642 3.1489 5.5146 1.3184 4.9792 3.4907 2.0408 5.9938 1.7114 1.9802 7.4063 3.8750 2.4700 1.7363 4.2438 2.0294 2.8920 1.4080 2.1918 1.5182 7.8939 2.4188 1.3647 1.3883 5.5915 2.1765 1.7483 2.3906 2.1229 1.2044 2.0827 1.3675 1.1609 1.1001 1.6175 1.7749 1.5510 1.8719 1.9681 1.8695 1.9243 1.4920 1.2702 3.1730 4.0202 3.2835 2.2421 1.4693 3.7013 3.1668 1.9344 1.5690 2.6797 1.8571 1.0477 2.4542 2.2486 3.7953 5.7636 8.5427 6.3778 6.6921 7.2190 7.9587 1.0379 1.0635 1.0866 1.0977 1.0991 1.0983 1.0866 1.0869 1.0868 1.0887 1.0931 1.0953 1.0975 1.0925 1.0994 1.0656 0.0002 0.0021 0.0049 0.0049 0.0077 0.0101 0.0317 0.0486 0.0317 0.0444 0.0513 0.0888 0.0751 0.0882 0.1215 0.1179 0.1201 0.1797 0.2575 0.2734 0.5061 0.4972 0.3071 0.4631 0.3860 0.3372 0.5893 0.7672 0.6294 0.8030 0.9347 0.5940 0.6435 0.9408 0.6831 1.1735 0.7427 1.0939 1.1846 1.4853 1.5558 0.9372 1.7819 0.4495 1.7397 1.2278 0.7648 2.2823 0.6749 0.7921 3.1963 1.7041 1.0908 0.8098 2.0584 1.0451 1.5339 0.7624 1.1953 0.8441 4.4244 1.3725 0.7843 0.8120 3.4478 1.3845 1.1145 1.5575 1.5024 0.8623 1.5637 1.0864 0.9294 0.9032 1.3334 1.5362 1.3750 1.6796 1.7861 1.7266 1.8443 1.4597 1.2516 3.2814 4.2630 3.6539 2.5727 1.6980 4.3110 3.7230 2.3339 1.9315 3.3641 2.3431 1.3314 3.1352 2.9280 5.1035 8.1861 12.5586 9.7110 10.3113 11.2014 12.4571 5.4121 5.6118 5.8565 6.0141 6.0364 6.1698 6.2373 6.2546 6.2641 6.3075 6.3691 6.3883 6.4325 6.4083 6.5026 7.4829 0.3272 0.9712 0.3164 0.4936 1.9608 0.6814 7.6865 5.9410 1.0804 10.5486 25.7663 4.0308 2.5782 18.5345 9.9239 1.5625 30.4588 27.9933 7.4802 21.1653 18.5266 28.5639 3.6735 51.0086 0.7681 8.1913 3.2080 15.4809 17.0602 2.0211 0.1078 2.4095 18.3229 78.0740 58.7037 19.4392 39.1508 1.1221 4.4227 6.5797 8.3854 2.9467 0.3764 53.7926 4.5177 25.2282 19.1700 1.2748 5.6792 25.7017 117.8776 11.8830 67.8739 4.1239 3.8247 11.9562 52.8413 4.4930 15.2018 1.0659 60.0318 31.1352 0.5337 0.6298 1.4245 5.6478 4.9512 1.7018 5.0709 147.8804 5.8168 1.0626 1.7646 2.0185 6.5126 5.2298 11.5912 9.8985 11.4123 15.9772 8.8366 5.3664 17.5432 27.1993 8.1792 19.2606 1.1792 10.3239 19.5916 4.6646 13.3370 1.8416 0.0854 6.7119 15.2388 29.6444 8.5058 27.8687 6.1997 22.7468 17.1785 34.3716 0.2969 9.6893 32.3951 11.1556 9.4548 21.3018 0.4650 22.0500 6.4993 1.1170 3.9781 6.0424 18.0523 22.2570 5.8253 32.8757 43.4844 53.6574 16 8 8 8 8 6 6 6 6 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 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 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