Gaussian 09 GINC-KIMIK2030 CBGUSER 000292125 EM64L-G09RevD.01 10-Apr-2018 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 303.28170959999983 0 1 AuxInfo=1/0/N:19,9,10,13,14,15,16,17,12,11,18,8,7,20,3,4,5,6,2,1/E:(2,3)(5,6)(7,8)(15,16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3/rA:40SSFFFNCCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s1s7;s7;s7;s8;s6;s12;s11;s11;s14;s15;s16s17;s13;s3s4s5s18;s8;s6;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10803.inp" -scrdir="/scratch/" chk=000292125.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 000292125 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 32 32 19 19 19 14 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 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 19 2 8 40 20 20 20 7 12 22 8 9 10 11 21 23 24 25 26 27 28 14 15 13 29 30 19 31 32 16 33 17 34 18 35 18 36 20 37 38 39 2.0565 1.8127 1.3497 1.3437 1.3459 1.3451 1.492 1.4943 1.0264 1.5777 1.5395 1.537 1.4973 1.1237 1.0992 1.096 1.0933 1.0953 1.1007 1.0952 1.4067 1.4045 1.5375 1.1138 1.1138 1.5255 1.1075 1.1099 1.3956 1.0895 1.395 1.0921 1.4008 1.0916 1.4034 1.0924 1.5012 1.0967 1.0956 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 7 7 12 6 6 6 8 8 9 1 1 1 7 7 11 7 7 7 23 23 24 7 7 7 26 26 27 8 8 14 6 6 6 13 13 29 12 12 12 19 19 31 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 13 13 13 37 37 38 3 3 3 4 4 5 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 8 40 12 22 22 8 9 10 9 10 10 7 11 21 11 21 21 23 24 25 24 25 25 26 27 28 27 28 28 14 15 15 13 29 30 29 30 30 19 31 32 31 32 32 16 33 33 17 34 34 18 35 35 18 36 36 17 20 20 37 38 39 38 39 39 4 5 18 5 18 18 105.3816 102.0325 115.901 111.0402 110.6992 111.5569 109.2701 106.7107 107.9305 111.7806 109.5675 107.4834 109.365 108.7925 114.693 106.6242 109.7089 110.211 111.4556 112.9278 107.3717 107.1204 107.4961 113.7133 110.0392 111.6662 106.1596 107.9058 106.9972 118.8233 122.1427 119.0337 110.294 107.1727 112.8124 109.7434 109.9441 106.7474 111.1806 110.4006 109.5349 109.9106 109.8818 105.7914 120.7202 120.0865 119.193 120.4163 120.4947 119.0848 119.8255 119.1638 121.0107 120.1473 119.4511 120.4015 119.8559 121.3909 118.753 111.6702 111.964 111.0085 107.4992 107.1238 107.3247 103.3332 103.3964 116.4937 103.6108 114.1277 114.3019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 2 2 2 12 12 12 22 22 22 7 7 7 22 22 22 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 1 1 7 7 21 21 8 8 15 15 8 8 14 14 6 6 6 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 11 11 33 33 11 11 34 34 14 14 35 35 15 15 36 36 16 16 16 17 17 17 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 2 8 8 8 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 40 7 11 21 8 9 10 8 9 10 13 29 30 13 29 30 1 11 21 1 11 21 1 11 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 14 15 14 15 14 15 16 33 16 33 17 34 17 34 19 31 32 19 31 32 19 31 32 37 38 39 37 38 39 37 38 39 18 35 18 35 18 36 18 36 17 20 17 20 16 20 16 20 3 4 5 3 4 5 -89.7578 154.9017 -80.0015 39.8129 -60.8167 58.4436 176.8289 66.6135 -174.1262 -55.741 160.9126 -79.6648 37.5401 33.3131 152.7357 -90.0594 -64.0946 174.0713 52.4261 175.8532 54.0192 -67.6261 55.2979 -66.5362 171.8186 49.6949 168.808 -70.0624 171.1767 -69.7102 51.4194 -66.8912 52.2219 173.3515 62.2171 -56.7157 -175.3827 -59.9966 -178.9294 62.4036 -179.5924 61.4748 -57.1922 136.8234 -42.9722 -102.3727 77.8317 17.574 -162.2216 179.9873 -0.2107 -0.2106 179.5914 179.9603 0.7081 0.1651 -179.0871 177.1366 -60.6025 55.5036 59.2856 -178.4536 -62.3474 -57.8383 64.4225 -179.4713 -60.3054 60.3005 -179.7765 177.1504 -62.2437 57.6793 61.1251 -178.269 -58.346 -0.017 179.8755 -179.8207 0.0718 0.1069 -179.7577 179.3695 -0.4951 0.2911 -179.8429 -179.5994 0.2666 -0.3366 179.7938 179.5267 -0.3428 0.4065 120.7774 -120.1986 -179.726 -59.3552 59.6689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 69856 LenC2= 11974 LenP2D= 36851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.51D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00128 0.00199 0.00265 0.00295 0.00317 0.00419 0.00533 0.00652 0.00902 0.01221 0.01379 0.01639 0.01706 0.01855 0.02073 0.02082 0.02099 0.02113 0.02157 0.02189 0.03529 0.04152 0.04237 0.04824 0.04982 0.05035 0.05332 0.05387 0.05513 0.05522 0.05548 0.05657 0.05701 0.06002 0.06408 0.08131 0.08307 0.08874 0.10077 0.11034 0.12181 0.12455 0.12591 0.12807 0.14684 0.15472 0.15610 0.15892 0.15953 0.15957 0.15990 0.15994 0.16002 0.16008 0.16037 0.16056 0.16103 0.16170 0.16303 0.16788 0.17612 0.19422 0.20888 0.21524 0.21969 0.22046 0.22781 0.22997 0.23866 0.24606 0.24753 0.25213 0.25452 0.25566 0.25732 0.26656 0.28421 0.28872 0.29025 0.29465 0.30026 0.31435 0.32193 0.32236 0.32599 0.32860 0.33021 0.33306 0.33628 0.33805 0.34051 0.34080 0.34127 0.34185 0.34233 0.34274 0.34455 0.34563 0.34652 0.34760 0.34883 0.35282 0.37956 0.41284 0.41888 0.43609 0.44520 0.45122 0.45473 0.46254 0.48025 0.51574 0.54410 RFO step: Lambda=-7.81994840D-09. 1 2 0.00101075 0.00000091 0.00000077 0.00000001 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 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 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 4.31012 3.62984 2.63043 2.67769 2.70147 2.67693 2.80128 2.79150 1.94643 3.03366 2.92989 2.92452 2.86449 2.08611 2.08604 2.08363 2.08826 2.09407 2.08529 2.08353 2.68415 2.68489 2.91695 2.09016 2.11797 2.91666 2.09764 2.09036 2.66197 2.07085 2.65841 2.06829 2.67138 2.06793 2.67532 2.06816 2.83202 2.09052 2.09096 2.08758 1.75294 1.67744 2.09476 1.93241 1.93518 1.94702 1.91283 1.86717 1.88874 1.94307 1.90470 1.88173 1.95024 1.82079 2.03528 1.85725 1.90435 1.89246 1.93461 1.96544 1.90072 1.89006 1.87925 1.94892 1.90046 1.94441 1.88007 1.89177 1.89648 2.07983 2.13970 2.06358 1.92573 1.90157 1.98179 1.90011 1.88912 1.86318 1.96255 1.90573 1.89319 1.91168 1.92768 1.86002 2.11646 2.08572 2.08097 2.11185 2.08477 2.08583 2.08692 2.10091 2.09519 2.09202 2.09880 2.09217 2.09528 2.09389 2.09365 1.93868 1.94273 1.93970 1.87978 1.87957 1.88061 1.83900 1.86255 1.97161 1.83897 1.96873 1.97188 -1.64912 2.56519 -1.45957 0.59554 -1.04681 1.04463 3.10751 1.24296 -2.94879 -0.88591 -3.07267 -0.98758 1.08627 0.92194 3.00704 -1.20230 -1.09261 2.98104 0.85241 3.08498 0.87544 -1.25319 0.99184 -1.21770 2.93686 0.87385 2.95936 -1.21729 3.00060 -1.19708 0.90947 -1.16555 0.91996 3.02651 1.05626 -1.01752 -3.10886 -1.07508 3.13432 1.04298 3.12444 1.05065 -1.04068 2.36504 -0.78964 -1.74301 1.38549 0.36075 -2.79393 3.10831 -0.04218 -0.02077 3.11193 -3.10556 0.07732 0.02306 -3.07725 -3.13995 -1.01434 1.00612 1.05725 -3.10032 -1.07986 -0.96174 1.16388 -3.09885 -1.04929 1.04529 -3.14157 3.11166 -1.07694 1.01938 1.06823 -3.12037 -1.02406 0.00494 3.12704 -3.12778 -0.00568 -0.00957 -3.12956 3.09071 -0.02927 0.00913 -3.10368 -3.11303 0.05734 -0.00685 3.10597 3.11322 -0.05715 -0.52250 1.56077 -2.63899 2.64785 -1.55207 0.53135 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00005 0.00001 0.00000 0.00004 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00005 0.00001 0.00001 0.00000 0.00002 0.00003 0.00001 0.00007 0.00000 0.00009 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00007 0.00002 0.00014 -0.00005 0.00001 -0.00003 -0.00004 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00005 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00003 0.00001 0.00006 -0.00007 0.00053 0.00209 0.00199 0.00204 -0.00022 -0.00020 -0.00024 -0.00013 -0.00011 -0.00015 0.00009 0.00008 0.00010 -0.00003 -0.00004 -0.00002 -0.00007 0.00000 0.00007 -0.00007 0.00000 0.00007 -0.00004 0.00003 0.00010 0.00019 0.00021 0.00022 0.00027 0.00029 0.00030 0.00024 0.00026 0.00027 -0.00006 -0.00008 -0.00008 -0.00015 -0.00018 -0.00017 -0.00012 -0.00015 -0.00014 -0.00008 -0.00003 -0.00020 -0.00015 -0.00025 -0.00019 0.00007 0.00009 0.00001 0.00004 -0.00007 -0.00005 -0.00001 0.00000 0.00012 0.00012 0.00013 0.00014 0.00013 0.00014 0.00011 0.00011 0.00012 0.00014 0.00014 0.00014 0.00015 0.00015 0.00014 0.00014 0.00014 0.00014 -0.00001 0.00003 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00015 -0.00003 0.00012 -0.00001 -0.00015 -0.00001 -0.00015 0.00058 0.00064 0.00065 0.00073 0.00079 0.00080 4.30998 3.62969 2.63047 2.67770 2.70141 2.67694 2.80133 2.79151 1.94643 3.03370 2.92987 2.92452 2.86451 2.08611 2.08605 2.08363 2.08827 2.09407 2.08529 2.08353 2.68414 2.68490 2.91693 2.09017 2.11796 2.91666 2.09764 2.09036 2.66198 2.07086 2.65842 2.06830 2.67138 2.06793 2.67533 2.06817 2.83207 2.09053 2.09097 2.08759 1.75295 1.67747 2.09477 1.93248 1.93518 1.94711 1.91279 1.86715 1.88873 1.94305 1.90469 1.88166 1.95026 1.82093 2.03524 1.85726 1.90432 1.89243 1.93463 1.96542 1.90074 1.89006 1.87925 1.94893 1.90045 1.94441 1.88008 1.89175 1.89647 2.07985 2.13968 2.06358 1.92573 1.90156 1.98179 1.90010 1.88911 1.86321 1.96255 1.90573 1.89320 1.91168 1.92768 1.86003 2.11647 2.08572 2.08097 2.11185 2.08477 2.08584 2.08692 2.10091 2.09519 2.09202 2.09878 2.09218 2.09528 2.09394 2.09360 1.93868 1.94272 1.93970 1.87978 1.87957 1.88061 1.83902 1.86255 1.97158 1.83898 1.96879 1.97181 -1.64859 2.56728 -1.45758 0.59758 -1.04703 1.04443 3.10727 1.24283 -2.94889 -0.88606 -3.07258 -0.98750 1.08636 0.92191 3.00700 -1.20232 -1.09268 2.98104 0.85248 3.08491 0.87545 -1.25312 0.99180 -1.21767 2.93696 0.87404 2.95956 -1.21707 3.00087 -1.19679 0.90976 -1.16531 0.92022 3.02677 1.05621 -1.01761 -3.10893 -1.07523 3.13414 1.04281 3.12432 1.05050 -1.04083 2.36496 -0.78966 -1.74321 1.38535 0.36050 -2.79412 3.10838 -0.04209 -0.02075 3.11197 -3.10563 0.07726 0.02305 -3.07725 -3.13983 -1.01422 1.00625 1.05739 -3.10018 -1.07971 -0.96162 1.16399 -3.09873 -1.04915 1.04543 -3.14144 3.11181 -1.07679 1.01952 1.06837 -3.12023 -1.02392 0.00493 3.12707 -3.12782 -0.00568 -0.00956 -3.12955 3.09071 -0.02928 0.00914 -3.10353 -3.11306 0.05746 -0.00685 3.10581 3.11322 -0.05730 -0.52191 1.56141 -2.63834 2.64858 -1.55128 0.53215 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.009225 0.001011 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.790359e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 19 2 8 40 20 20 20 7 12 22 8 9 10 11 21 23 24 25 26 27 28 14 15 13 29 30 19 31 32 16 33 17 34 18 35 18 36 20 37 38 39 2.2808 1.9208 1.392 1.417 1.4296 1.4166 1.4824 1.4772 1.03 1.6053 1.5504 1.5476 1.5158 1.1039 1.1039 1.1026 1.1051 1.1081 1.1035 1.1026 1.4204 1.4208 1.5436 1.1061 1.1208 1.5434 1.11 1.1062 1.4087 1.0958 1.4068 1.0945 1.4136 1.0943 1.4157 1.0944 1.4986 1.1063 1.1065 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 7 7 12 6 6 6 8 8 9 1 1 1 7 7 11 7 7 7 23 23 24 7 7 7 26 26 27 8 8 14 6 6 6 13 13 29 12 12 12 19 19 31 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 13 13 13 37 37 38 3 3 3 4 4 5 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 8 40 12 22 22 8 9 10 9 10 10 7 11 21 11 21 21 23 24 25 24 25 25 26 27 28 27 28 28 14 15 15 13 29 30 29 30 30 19 31 32 31 32 32 16 33 33 17 34 34 18 35 35 18 36 36 17 20 20 37 38 39 38 39 39 4 5 18 5 18 18 100.4359 96.1102 120.021 110.7189 110.8776 111.5562 109.5971 106.9809 108.217 111.3298 109.1313 107.8153 111.7405 104.3233 116.6132 106.4127 109.1114 108.4302 110.8451 112.6112 108.903 108.2923 107.6732 111.6646 108.8881 111.4066 107.7198 108.3906 108.6601 119.1654 122.5959 118.2346 110.336 108.9517 113.5485 108.8682 108.2386 106.7525 112.446 109.1906 108.4717 109.5311 110.4481 106.5715 121.2644 119.5028 119.2308 121.0002 119.4485 119.5095 119.572 120.3733 120.0453 119.864 120.2521 119.8723 120.051 119.9712 119.9573 111.0779 111.31 111.1364 107.7035 107.6911 107.7509 105.3667 106.716 112.965 105.3653 112.8 112.9803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 2 2 2 12 12 12 22 22 22 7 7 7 22 22 22 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 1 1 7 7 21 21 8 8 15 15 8 8 14 14 6 6 6 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 11 11 33 33 11 11 34 34 14 14 35 35 15 15 36 36 16 16 16 17 17 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 2 8 8 8 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 40 7 11 21 8 9 10 8 9 10 13 29 30 13 29 30 1 11 21 1 11 21 1 11 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 14 15 14 15 14 15 16 33 16 33 17 34 17 34 19 31 32 19 31 32 19 31 32 37 38 39 37 38 39 37 38 39 18 35 18 35 18 36 18 36 17 20 17 20 16 20 16 20 3 4 5 3 4 -94.4875 146.9743 -83.6274 34.1219 -59.978 59.8527 178.047 71.2163 -168.9529 -50.7587 -176.0512 -56.5841 62.2384 52.8234 172.2906 -68.8869 -62.602 170.801 48.8395 176.7562 50.1592 -71.8023 56.8282 -69.7688 168.2697 50.0678 169.5587 -69.7453 171.9217 -68.5874 52.1087 -66.7809 52.71 173.406 60.5194 -58.2997 -178.1245 -61.5976 179.5832 59.7584 179.0171 60.198 -59.6268 135.5071 -45.2429 -99.8672 79.3829 20.6695 -160.0805 178.093 -2.4167 -1.1899 178.3004 -177.9354 4.4298 1.3212 -176.3135 -179.9061 -58.1173 57.6465 60.5762 -177.635 -61.8712 -55.1034 66.6855 -177.5508 -60.1199 59.8909 -179.999 178.2851 -61.7042 58.406 61.205 -178.7843 -58.6741 0.2829 179.1662 -179.2088 -0.3254 -0.5484 -179.3106 177.0849 -1.6773 0.5233 -177.8277 -178.3637 3.2853 -0.3925 177.9588 178.3745 -3.2743 -29.9369 89.4254 -151.2031 151.7105 -88.9272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 303.28170959999983 AuxInfo=1/0/N:19,9,10,13,14,15,16,17,12,11,18,8,7,20,3,4,5,6,2,1/E:(2,3)(5,6)(7,8)(15,16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3/rA:40SSFFFNCCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s1s7;s7;s7;s8;s6;s12;s11;s11;s14;s15;s16s17;s13;s3s4s5s18;s8;s6;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.056538 0.000000 7.544818 7.685266 0.000000 7.343966 7.948312 2.109719 0.000000 7.008024 7.105210 2.110079 2.114891 0.000000 3.154357 4.696735 8.767805 8.514785 8.851727 0.000000 2.737390 4.429629 7.371649 7.029944 7.446118 1.492014 0.000000 1.812673 3.081025 6.531480 6.468758 6.475115 2.538711 1.577703 0.000000 4.114241 5.563839 6.937328 6.688268 7.420113 2.472331 1.539540 2.520890 0.000000 3.076784 5.073493 7.660268 6.895340 7.452582 2.430469 1.536979 2.578951 2.513459 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74110 1.22726 0.97878 1.00692 1.07229 0.94784 1.81231 1.78815 1.79523 0.20913 0.21201 0.21164 0.87230 0.57285 0.65284 0.95729 0.33510 0.61017 0.74109 1.22729 0.97772 1.00874 1.09431 0.88641 1.79653 1.79883 1.80096 0.21082 0.21067 0.21013 0.68317 0.70554 0.73709 0.60070 0.69618 0.69296 1.13094 0.86129 1.02786 0.89237 1.36796 1.38969 1.19248 0.46318 0.48064 0.33646 1.13095 0.86129 1.02725 0.89822 1.36859 1.27546 1.30395 0.45821 0.40033 0.41880 1.13095 0.86129 1.02745 0.89789 1.31956 1.23060 1.39776 0.42583 0.36135 0.48846 1.15941 0.83087 0.83293 0.80832 0.93168 1.13695 0.96107 0.14705 0.33239 0.16261 1.17447 0.81396 0.73474 0.45595 0.78353 0.85099 0.88629 -0.03642 0.01551 -0.02778 1.17433 0.81381 0.69681 0.89972 0.89317 0.82359 0.90915 0.19002 0.07827 0.35707 1.17421 0.81422 0.72527 0.70913 0.93611 0.87717 0.91553 0.23642 0.17008 0.20267 1.17420 0.81420 0.72211 0.71428 0.93487 0.93061 0.86546 0.24259 0.24100 0.14102 1.17438 0.81382 0.75825 0.34309 0.90449 0.77106 0.91796 -0.24451 0.18601 -0.27130 1.17434 0.81423 0.73233 0.62590 0.88015 0.93301 0.81033 0.07402 0.18500 0.08209 1.17427 0.81426 0.72337 0.61840 0.86972 0.91069 0.88577 0.10538 0.17626 0.13079 1.17435 0.81397 0.75193 0.54992 0.93009 0.77945 0.92238 0.13083 0.22844 0.16230 1.17434 0.81394 0.75216 0.53641 0.92395 0.77649 0.93223 -0.03441 0.21802 0.20399 1.17435 0.81399 0.75077 0.57158 0.92963 0.76577 0.93273 0.07398 0.23090 0.15754 1.17435 0.81397 0.75182 0.56015 0.94128 0.76631 0.92132 0.11621 0.21392 0.09432 1.17425 0.81406 0.75305 0.40025 0.86733 0.84356 0.93650 -0.07348 0.19989 -0.17428 1.17422 0.81436 0.72603 0.67240 0.91693 0.92606 0.87847 0.21291 0.22573 0.14174 1.17464 0.81375 0.82455 0.24887 0.94210 0.72311 0.71465 0.11852 0.08787 0.11067 0.50468 0.18442 0.50544 0.23857 0.50994 0.24162 0.51302 0.24797 0.51804 0.25935 0.51444 0.25380 0.50890 0.23985 0.51554 0.24055 0.51430 0.27218 0.51874 0.31659 0.51415 0.29187 0.51096 0.26797 0.51896 0.23649 0.51460 0.21518 0.51398 0.22361 0.51448 0.22789 0.51378 0.26944 0.51494 0.27523 0.51419 0.26025 0.51133 0.37378 5.4910 -0.4672 -1.0536 5.6106 -149.1387 -140.4487 -128.8237 3.2089 -7.5794 -0.2926 -9.6683 -0.9783 10.6466 3.2089 -7.5794 -0.2926 10.5110 -116.9299 -4.3383 -32.8117 1.6380 -9.1797 -57.0832 -34.7908 -14.9520 -6.5040 -9223.3182 -1882.2230 -1065.6864 -226.2290 -79.1076 -238.8151 -56.3150 50.0048 -2.0260 -1759.8030 -1642.6752 -489.2811 10.6362 -20.4302 -92.5089 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 0 303.28170959999983 AuxInfo=1/0/N:19,9,10,13,14,15,16,17,12,11,18,8,7,20,3,4,5,6,2,1/E:(2,3)(5,6)(7,8)(15,16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3/rA:40SSFFFNCCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s1s7;s7;s7;s8;s6;s12;s11;s11;s14;s15;s16s17;s13;s3s4s5s18;s8;s6;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280818 0.000000 7.609622 7.671310 0.000000 7.693019 8.393047 2.263851 0.000000 7.240382 7.677324 2.273579 2.263508 0.000000 3.227911 4.763336 8.864860 8.507274 8.888929 0.000000 2.855440 4.593179 7.523407 7.054999 7.466376 1.482376 0.000000 1.920827 3.237102 6.551779 6.504897 6.565979 2.554064 1.605342 0.000000 4.249822 5.703620 7.138518 6.509199 7.375629 2.478507 1.550428 2.556782 0.000000 3.183185 5.335917 7.905667 7.106654 7.415411 2.435665 1.547587 2.603744 2.524203 0.000000 2.853815 3.833580 5.078730 5.043782 5.076795 3.928055 2.656128 1.515823 3.019262 3.266597 0.000000 3.926399 4.795193 9.203350 9.108551 9.552019 1.477199 2.563340 3.139654 3.067321 3.841590 4.506956 0.000000 4.940130 5.698209 10.740587 10.635069 11.056049 2.479840 3.878207 4.556505 4.425417 4.881303 5.990757 1.543582 0.000000 4.049991 4.451179 4.224405 4.519108 4.834174 4.752135 3.574454 2.532536 3.401579 4.442866 1.420390 4.987821 6.520609 0.000000 3.250373 4.470411 4.838898 4.518429 4.225051 4.800549 3.444099 2.576188 3.904746 3.417300 1.420785 5.648205 7.064204 2.438352 0.000000 5.192699 5.493790 2.835079 3.288630 3.688568 6.077726 4.799982 3.839373 4.459526 5.437833 2.465490 6.369141 7.907819 1.408655 2.824130 0.000000 4.590367 5.508195 3.692417 3.285705 2.838518 6.112168 4.698976 3.864683 4.851756 4.628767 2.460992 6.897922 8.360932 2.817801 1.406772 2.450920 0.000000 5.413059 5.956433 2.431216 2.439255 2.431097 6.657082 5.260405 4.358511 5.083767 5.511402 2.843521 7.205896 8.731624 2.438889 2.442674 1.413636 1.415716 0.000000 6.020510 6.284166 11.367231 11.469736 11.932922 3.861071 5.121771 5.565384 5.450560 6.295069 6.919529 2.565950 1.543431 7.206058 8.128963 8.572309 9.362647 9.559439 0.000000 6.860695 7.297742 1.416975 1.429555 1.416569 8.117115 6.699304 5.856015 6.395534 6.859112 4.341561 8.658934 10.192366 3.811894 3.813917 2.522098 2.523705 1.498641 10.987843 0.000000 2.440776 2.999987 6.778009 6.994444 7.114633 2.676065 2.190259 1.103923 2.843510 3.512846 2.147579 2.691089 4.127643 2.609130 3.442691 4.009979 4.595873 4.821369 4.884117 6.293075 0.000000 2.856316 4.499949 9.358491 9.039426 9.202518 1.030006 2.082956 2.857980 3.380149 2.568866 4.297834 2.080262 2.646768 5.302288 5.002233 6.624784 6.382481 7.084582 4.101984 8.561905 3.087504 0.000000 5.021694 6.596812 8.079262 7.266011 8.276791 2.629306 2.169003 3.514313 1.103887 2.796247 4.087597 3.237281 4.324043 4.486276 4.854181 5.479646 5.781875 6.053333 5.390633 7.299994 3.778932 3.545570 0.000000 4.588666 6.072692 6.337044 5.501597 6.494998 3.434518 2.199139 2.866362 1.102609 2.715956 2.761931 4.128185 5.515214 3.054487 3.388963 3.836495 4.104231 4.294101 6.535139 5.509937 3.350201 4.225788 1.795258 0.000000 4.574650 5.613249 7.002545 6.646227 7.566810 2.849160 2.223159 2.755258 1.105058 3.507779 3.190135 2.884205 4.299371 3.166893 4.340117 4.274402 5.204056 5.175142 5.045037 6.466509 2.614434 3.820440 1.790381 1.782333 0.000000 2.717657 4.986609 8.427175 7.749318 7.763262 2.709937 2.211153 2.878602 3.506869 1.108132 3.679621 4.133530 4.992711 5.003613 3.676112 6.021924 4.964078 6.002779 6.451338 7.365021 3.797994 2.397714 3.800479 3.760226 4.390345 0.000000 4.172379 6.314819 8.716216 7.732867 8.243763 2.647541 2.172182 3.555626 2.745504 1.103487 4.249190 4.052046 4.877298 5.303025 4.416830 6.269004 5.531100 6.363062 6.334649 7.648092 4.335510 2.843162 2.561577 3.016870 3.794016 1.786056 0.000000 3.565390 5.652122 7.136608 6.171833 6.492791 3.413376 2.203679 2.857344 2.778704 1.102555 2.969416 4.723937 5.888239 4.125117 2.756403 4.884414 3.788363 4.741192 7.245388 5.996397 3.881366 3.614517 3.188835 2.511095 3.775887 1.792906 1.792165 0.000000 4.689034 5.503402 8.968358 8.820191 9.506326 2.113475 2.812354 3.490258 2.707448 4.182443 4.625742 1.106066 2.170320 4.848290 5.845043 6.156977 6.969579 7.102574 2.804707 8.490048 2.980166 2.978451 2.772835 3.773253 2.261370 4.719046 4.290337 4.938261 0.000000 3.540719 3.916227 8.811120 8.983152 9.248628 2.182017 2.930098 2.891365 3.549908 4.306701 4.230850 1.120784 2.172949 4.614177 5.458093 6.014980 6.684774 6.920841 2.756656 8.379174 2.145812 2.554007 3.999580 4.496988 3.187676 4.487036 4.754529 5.085166 1.787226 0.000000 4.628600 5.381536 11.108898 11.038999 11.258293 2.710884 4.145367 4.693848 5.014421 4.945624 6.198198 2.177438 1.110024 6.898292 7.154784 8.300871 8.513425 9.020420 2.181713 10.509229 4.366923 2.435092 4.990083 6.056924 5.025498 4.806932 5.009213 5.996527 3.085853 2.540266 0.000000 5.574816 6.617725 11.223421 10.910105 11.475873 2.694373 4.090830 5.092782 4.473452 4.887451 6.478875 2.165232 1.106171 7.047027 7.470004 8.394427 8.751022 9.161232 2.190596 10.597358 4.822669 2.927187 4.100387 5.557242 4.490109 5.079021 4.633463 5.916054 2.496234 3.082984 1.776563 0.000000 4.345382 4.465323 4.868902 5.335264 5.793124 4.607814 3.679792 2.724411 3.364679 4.846555 2.179786 4.519820 6.022321 1.095848 3.433895 2.166294 3.913534 3.428510 6.512779 4.686388 2.355635 5.252851 4.404305 3.287720 2.789958 5.438807 5.622078 4.738328 4.260343 4.065721 6.503357 6.605561 0.000000 2.899180 4.475811 5.794104 5.341705 4.866919 4.705825 3.464570 2.795618 4.245465 3.043105 2.178437 5.744390 7.034864 3.431632 1.094494 3.917736 2.166504 3.431805 8.225645 4.688454 3.808223 4.705632 5.073143 3.849091 4.857883 3.024022 4.057219 2.410631 6.102060 5.626589 6.981584 7.396495 4.340954 0.000000 6.128301 6.187200 2.516690 3.382331 4.026181 6.833058 5.633600 4.709345 5.108887 6.394401 3.455871 6.948196 8.473014 2.177306 3.918245 1.094303 3.442538 2.178286 8.983520 2.733576 4.690532 7.452566 6.082164 4.515826 4.738400 7.030707 7.169582 5.877452 6.614098 6.554423 8.949916 8.975682 2.497139 5.011514 0.000000 5.209500 6.212189 4.028528 3.373533 2.519796 6.890063 5.483046 4.748274 5.709349 5.145513 3.451811 7.794569 9.214810 3.912051 2.174416 3.441140 1.094421 2.178397 10.290215 2.732341 5.564570 7.070756 6.561390 4.916849 6.172084 5.372065 5.999702 4.208483 7.917908 7.620984 9.300176 9.563264 5.007676 2.497425 4.344750 0.000000 6.578854 6.858302 11.213192 11.286409 11.938023 4.194766 5.301197 5.811718 5.308814 6.562142 7.039128 2.835080 2.198658 7.147125 8.311715 8.452822 9.460075 9.522890 1.106257 10.896055 5.083427 4.666231 5.180662 6.369201 4.763405 6.891422 6.545749 7.441001 2.622348 3.114753 3.108999 2.554887 6.367244 8.525505 8.760625 10.430110 0.000000 5.782830 5.657068 11.083360 11.397029 11.712849 4.196588 5.332158 5.450669 5.763075 6.594770 6.766401 2.836932 2.201765 6.985810 8.013996 8.345207 9.224988 9.372138 1.106491 10.795078 4.638144 4.364853 5.903965 6.799630 5.262501 6.681849 6.808625 7.493367 3.184187 2.566202 2.549808 3.116324 6.247314 8.152622 8.720219 10.173511 1.786779 0.000000 6.836797 7.100944 12.462933 12.538300 12.986029 4.672403 6.030315 6.548387 6.410290 7.078946 7.945486 3.527548 2.198220 8.289399 9.110857 9.662798 10.376958 10.624981 1.104700 12.063397 5.917914 4.774890 6.246870 7.507593 6.073246 7.155455 7.026644 8.081896 3.813382 3.776802 2.525087 2.538919 7.613181 9.135830 10.086730 11.277317 1.785193 1.786062 0.000000 2.795630 1.391962 8.810770 9.475976 8.945077 4.464561 4.730579 3.688426 5.866387 5.617103 4.668389 4.208890 4.807804 5.250686 5.495424 6.447620 6.648003 7.065968 5.232528 8.459874 3.212369 4.129429 6.617790 6.459781 5.696854 5.247936 6.451714 6.167475 5.027709 3.271545 4.398229 5.809744 5.033795 5.460527 7.080675 7.404476 5.921680 4.528273 5.951244 0.000000 0.4715269 0.1194505 0.1110189 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= 244 244 245 245 245 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 69856 LenC2= 11875 LenP2D= 36401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.29D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 244 244 244 245 245 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1694.19019663442 -1693.89750921053 0.292687423885 -1694.33939245455 -0.441883244019 -1692.71445644340 1.624936011156 -1694.54641930932 -1.831962865922 -1694.59169891143 -0.045279602110 -1694.60476632126 -0.013067409829 -1694.60634523367 -0.001578912411 -1694.60651658544 -0.000171351777 -1694.60652372705 -0.000007141604 -1694.60669110375 -0.000167376703 -1694.60669147731 -0.000000373559 -1694.60669158053 -0.000000103220 -1694.60669185191 -0.000000271378 -1694.60669187719 -0.000000025276 -1694.60669187776 -0.000000000575 -1694.60669187789 -0.000000000132 -1694.60669187793 -0.000000000040 -1694.60669187791 0.000000000023 -1694.60669188 19 1.689480408360e+03 -7.838349040290e+03 2.533368355660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.16031390e+00 -1.83796839e-01 -4.14510711e-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 16 16 9 9 9 7 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 1 1 1 1 0.024349421 -0.014775592 0.060565064 -0.029573829 0.048639015 -0.036484454 -0.003676612 -0.019599514 -0.069370520 -0.011085293 -0.052189936 0.052724309 -0.024168685 0.068318910 0.019364207 -0.002577222 -0.001789979 -0.012361112 0.010358029 -0.005890716 0.004795630 -0.001260393 -0.016315620 -0.019683209 0.000355503 -0.006009325 0.003008844 -0.001439843 -0.007606192 0.005165740 0.003633699 -0.002579732 -0.009801216 0.001356267 -0.009282163 0.013128264 -0.000684699 -0.003171853 0.003565926 0.001711607 -0.000287048 -0.001544061 -0.002527291 0.000884196 0.008656429 -0.005902743 -0.003652043 -0.009607743 -0.005049380 0.000930151 0.008682406 -0.006868925 -0.001898589 -0.004513382 0.006381044 0.001654062 -0.002657993 0.035877003 0.003832486 -0.001273936 -0.005798445 0.000642792 0.010978508 -0.000359103 0.003526995 0.001944531 0.003476518 -0.000635391 0.003002607 -0.004791071 0.000524333 0.000826294 0.000878794 0.001996819 -0.007657153 0.002019355 0.007511867 0.001471738 0.002592515 -0.002471662 -0.002317839 -0.004852020 -0.000522871 -0.000064029 0.001200620 0.004637891 -0.001536106 0.002017681 0.002618289 -0.002173966 -0.002188330 0.001501550 0.000066716 -0.002378921 -0.000687958 -0.000832922 0.003055169 0.000034067 -0.002780705 0.000649183 0.001926465 -0.000454305 -0.003325704 -0.000369651 -0.000949006 -0.002013261 0.000037169 0.001088585 -0.000007488 -0.005874750 -0.001458804 -0.004435781 0.003615931 -0.004113468 0.005164263 0.002447539 -0.000237330 0.019888367 0.000330059 -0.007162541 0.069370520 0.015765727 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1694.64718936665 -1694.64719882256 -0.000009455914 -1694.64719851516 0.000000307403 -1694.64719899838 -0.000000483227 -1694.64719900961 -0.000000011225 -1694.64719901409 -0.000000004486 -1694.64719901432 -0.000000000226 -1694.64719901430 0.000000000020 -1694.64719901435 -0.000000000044 -1694.64719901 9 1.688009152825e+03 -7.743015539224e+03 2.486739481664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 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 V V -88.118364 -88.118106 -24.301844 -24.301737 -24.294065 -13.989144 -10.149360 -9.965201 -9.954181 -9.947613 -9.942470 -9.934805 -9.933787 -9.928697 -9.927213 -9.926451 -9.901385 -9.896409 -9.894950 -9.892137 -7.718100 -7.717077 -5.742310 -5.742145 -5.737427 -5.735871 -5.725736 -5.724881 -1.183204 -1.110404 -1.101483 -0.842651 -0.811549 -0.761962 -0.724850 -0.720532 -0.701795 -0.690084 -0.668231 -0.639978 -0.629167 -0.604585 -0.589179 -0.575448 -0.554292 -0.536309 -0.515210 -0.511014 -0.509668 -0.504051 -0.453067 -0.449949 -0.432679 -0.429171 -0.417290 -0.416301 -0.406079 -0.399568 -0.391848 -0.385513 -0.384441 -0.372872 -0.369647 -0.363253 -0.359005 -0.354968 -0.351699 -0.346624 -0.343923 -0.340965 -0.339780 -0.338478 -0.330227 -0.324139 -0.320876 -0.313846 -0.309227 -0.298663 -0.294481 -0.290048 -0.253808 -0.251054 -0.230728 -0.222184 -0.180705 -0.120245 -0.081395 -0.060821 -0.009892 -0.005844 0.034318 0.042271 0.045258 0.063053 0.070237 0.077743 0.082309 0.099383 0.103027 0.106560 0.110645 0.113687 0.123862 0.128753 0.132860 0.136987 0.140664 0.150274 0.153553 0.158294 0.166139 0.169459 0.174638 0.175358 0.181508 0.185071 0.196436 0.200121 0.200409 0.207840 0.212005 0.220290 0.233893 0.236460 0.249217 0.252828 0.266099 0.270733 0.273463 0.285945 0.290823 0.296554 0.303165 0.304088 0.310846 0.318748 0.325916 0.330116 0.342264 0.346467 0.356288 0.361019 0.363897 0.368552 0.371093 0.380629 0.385724 0.398819 0.406654 0.411406 0.415556 0.416950 0.433699 0.439194 0.445632 0.458334 0.468857 0.481693 0.487711 0.496737 0.505607 0.510559 0.525084 0.546105 0.562752 0.578736 0.582257 0.592327 0.609334 0.617507 0.643482 0.646219 0.651284 0.661983 0.689062 0.703419 0.713467 0.739229 0.754899 0.770956 0.783881 0.785708 0.800606 0.822689 0.839822 0.868875 0.870296 0.890383 0.898006 0.922220 0.935709 0.940203 0.950685 0.959931 0.969401 0.980037 0.997708 1.013280 1.025868 1.032367 1.047347 1.052292 1.062413 1.067794 1.082763 1.085109 1.092918 1.121740 1.133327 1.140735 1.148065 1.151878 1.191681 1.198295 1.199407 1.209921 1.230799 1.244320 1.288766 1.319514 1.331447 1.383414 1.396417 1.483986 1.557698 1.799294 1.847476 2.178249 5.052293 5.100846 5.104393 5.137198 5.151294 5.226131 7.227596 7.389188 22.256858 22.407578 22.483420 22.525127 22.554455 22.562793 22.609056 22.617288 22.641016 22.648990 22.653267 22.689464 22.714821 22.768219 31.535248 52.912800 52.932597 53.061649 191.435260 191.617739 121.096426 121.096482 37.166757 37.166778 37.167243 22.047925 15.964991 15.962090 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16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74115 1.22717 0.98000 1.00685 1.08212 0.94948 1.81216 1.78786 1.79136 0.20960 0.21324 0.21332 0.86532 0.55031 0.58413 0.97540 0.40260 0.61039 0.74114 1.22722 0.97879 1.00860 1.09672 0.90771 1.79398 1.80136 1.79744 0.21137 0.21151 0.21195 0.64594 0.71970 0.67083 0.54914 0.82741 0.71179 1.13103 0.86124 1.03032 0.91211 1.37438 1.40102 1.13470 0.47544 0.49764 0.34944 1.13104 0.86124 1.03107 0.91336 1.40253 1.11311 1.38841 0.49319 0.33908 0.49655 1.13103 0.86124 1.03031 0.91250 1.30730 1.31668 1.28611 0.43553 0.45008 0.43599 1.15934 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0.84169 0.93228 -0.10457 0.19116 -0.15667 1.17425 0.81439 0.72458 0.68296 0.91131 0.91760 0.87318 0.21492 0.21893 0.14860 1.17490 0.81368 0.81502 0.36304 0.89987 0.69837 0.68060 0.11027 0.08471 0.10314 0.51157 0.17067 0.50349 0.24609 0.50767 0.24939 0.51030 0.25299 0.51272 0.27624 0.50984 0.27366 0.50780 0.24663 0.51205 0.24924 0.51751 0.26789 0.51454 0.32043 0.51348 0.29830 0.51208 0.26612 0.51552 0.24316 0.51324 0.22665 0.51207 0.22636 0.51198 0.22734 0.51041 0.27901 0.51065 0.28329 0.51085 0.26545 0.49148 0.39199 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 S S F F F N 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 H H H H -0.002464 -0.112607 -0.167315 -0.169596 -0.166766 -0.289062 0.321767 -0.785380 -0.736725 -0.742235 0.639477 -0.333775 -0.386458 -0.427467 -0.325016 -0.352547 -0.357891 0.288519 -0.680714 0.256395 0.317759 0.250426 0.242937 0.236715 0.211031 0.216495 0.245571 0.238712 0.214601 0.165030 0.188223 0.221801 0.241323 0.260112 0.261569 0.260674 0.210582 0.206057 0.223704 0.116536 0.00000 2.21114857e+00 -1.58331525e-01 -2.52737716e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6202 -0.4024 -0.6424 5.6711 -149.8338 -142.2627 -128.6994 0.6654 -6.8605 -0.4295 -9.5685 -1.9974 11.5659 0.6654 -6.8605 -0.4295 25.5906 -122.2365 5.7345 -25.9763 7.8526 -0.8609 -51.5549 -37.7039 -11.4786 -6.7716 -9607.3791 -2113.6426 -1116.1116 -375.8807 -52.6736 -356.4298 -48.3175 69.6938 15.1143 -1848.4913 -1705.1969 -520.2692 3.7488 -13.2145 -114.1434 0 -1694.647199 3.066E-9 7.628E-6 -7.1139506,-1.4850135,8.5989641,0.4946921,-5.10061,-0.3193353 C01 [X(C14H20F3N1S2)] 2.2111486 -0.1583315 -0.2527377 @ -0.000005002 -0.000000826 -0.000008019 -0.000009024 -0.000005485 0.000022940 0.000003551 0.000005749 -0.000009644 0.000005264 0.000023057 -0.000014073 0.000006798 0.000001264 -0.000003883 0.000001644 -0.000002058 0.000004711 -0.000002268 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-0.000001440 -0.000006240 0.000004213 0.000002644 0.000005027 -0.000004259 -0.000003397 -0.000003830 0.000000729 0.000001216 0.000005311 -0.000000239 0.000000916 0.000009384 0.000005014 0.000003303 0.000005794 0.000005201 0.000007836 0.000003262 0.000007807 303.28170959999983 AuxInfo=1/0/N:19,9,10,13,14,15,16,17,12,11,18,8,7,20,3,4,5,6,2,1/E:(2,3)(5,6)(7,8)(15,16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3/rA:40SSFFFNCCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s1s7;s7;s7;s8;s6;s12;s11;s11;s14;s15;s16s17;s13;s3s4s5s18;s8;s6;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000292125 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H20F3NS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.28170959999983 0 1 AuxInfo=1/0/N:19,9,10,13,14,15,16,17,12,11,18,8,7,20,3,4,5,6,2,1/E:(2,3)(5,6)(7,8)(15,16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3/rA:40SSFFFNCCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s1s7;s7;s7;s8;s6;s12;s11;s11;s14;s15;s16s17;s13;s3s4s5s18;s8;s6;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12327.inp" -scrdir="/scratch/" chk=000292125-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 000292125 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 32 32 19 19 19 14 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 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000055 0.164853 0.027259 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.722247e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1873.6196804821 256 584 256 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.28170959999983 AuxInfo=1/0/N:19,9,10,13,14,15,16,17,12,11,18,8,7,20,3,4,5,6,2,1/E:(2,3)(5,6)(7,8)(15,16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3/rA:40SSFFFNCCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s1s7;s7;s7;s8;s6;s12;s11;s11;s14;s15;s16s17;s13;s3s4s5s18;s8;s6;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280817 0.000000 7.609622 7.671311 0.000000 7.693019 8.393047 2.263851 0.000000 7.240382 7.677324 2.273580 2.263508 0.000000 3.227912 4.763336 8.864860 8.507275 8.888929 0.000000 2.855441 4.593178 7.523407 7.054999 7.466375 1.482376 0.000000 1.920827 3.237101 6.551779 6.504898 6.565979 2.554064 1.605342 0.000000 4.249822 5.703620 7.138519 6.509199 7.375630 2.478507 1.550428 2.556783 0.000000 3.183185 5.335916 7.905667 7.106654 7.415411 2.435665 1.547587 2.603744 2.524203 0.000000 2.853814 3.833580 5.078730 5.043783 5.076796 3.928055 2.656127 1.515823 3.019262 3.266597 0.000000 3.926400 4.795193 9.203351 9.108552 9.552019 1.477199 2.563340 3.139655 3.067321 3.841590 4.506957 0.000000 4.940130 5.698208 10.740587 10.635069 11.056049 2.479839 3.878207 4.556505 4.425417 4.881303 5.990757 1.543582 0.000000 4.049991 4.451179 4.224405 4.519108 4.834174 4.752135 3.574454 2.532536 3.401579 4.442866 1.420390 4.987822 6.520609 0.000000 3.250373 4.470411 4.838898 4.518430 4.225051 4.800549 3.444099 2.576188 3.904747 3.417300 1.420785 5.648205 7.064204 2.438352 0.000000 5.192700 5.493790 2.835079 3.288630 3.688568 6.077726 4.799982 3.839373 4.459526 5.437833 2.465490 6.369142 7.907819 1.408655 2.824130 0.000000 4.590367 5.508195 3.692417 3.285705 2.838518 6.112169 4.698976 3.864683 4.851756 4.628767 2.460992 6.897922 8.360932 2.817801 1.406772 2.450920 0.000000 5.413059 5.956433 2.431216 2.439255 2.431097 6.657082 5.260405 4.358511 5.083767 5.511402 2.843522 7.205896 8.731624 2.438889 2.442674 1.413636 1.415716 0.000000 6.020511 6.284165 11.367231 11.469737 11.932922 3.861071 5.121771 5.565384 5.450560 6.295068 6.919529 2.565949 1.543431 7.206059 8.128964 8.572309 9.362648 9.559439 0.000000 6.860694 7.297742 1.416975 1.429555 1.416569 8.117115 6.699304 5.856015 6.395534 6.859112 4.341561 8.658935 10.192366 3.811895 3.813917 2.522098 2.523705 1.498641 10.987843 0.000000 2.440776 2.999986 6.778009 6.994444 7.114633 2.676066 2.190260 1.103923 2.843511 3.512847 2.147579 2.691090 4.127643 2.609129 3.442691 4.009979 4.595873 4.821369 4.884117 6.293075 0.000000 2.856316 4.499948 9.358491 9.039426 9.202518 1.030007 2.082956 2.857980 3.380149 2.568865 4.297834 2.080262 2.646768 5.302288 5.002233 6.624785 6.382481 7.084582 4.101985 8.561905 3.087505 0.000000 5.021695 6.596812 8.079262 7.266011 8.276791 2.629306 2.169003 3.514314 1.103887 2.796247 4.087597 3.237281 4.324044 4.486276 4.854181 5.479646 5.781875 6.053332 5.390633 7.299994 3.778933 3.545570 0.000000 4.588667 6.072691 6.337044 5.501597 6.494998 3.434517 2.199139 2.866362 1.102609 2.715956 2.761931 4.128185 5.515214 3.054487 3.388963 3.836495 4.104231 4.294101 6.535139 5.509938 3.350201 4.225788 1.795257 0.000000 4.574651 5.613249 7.002546 6.646227 7.566811 2.849159 2.223159 2.755259 1.105058 3.507779 3.190135 2.884206 4.299371 3.166894 4.340117 4.274403 5.204056 5.175142 5.045037 6.466509 2.614435 3.820440 1.790380 1.782333 0.000000 2.717657 4.986608 8.427175 7.749319 7.763262 2.709937 2.211153 2.878602 3.506869 1.108132 3.679621 4.133530 4.992710 5.003613 3.676113 6.021924 4.964079 6.002779 6.451338 7.365021 3.797994 2.397713 3.800479 3.760226 4.390345 0.000000 4.172379 6.314819 8.716216 7.732867 8.243763 2.647541 2.172182 3.555627 2.745504 1.103487 4.249190 4.052046 4.877298 5.303026 4.416830 6.269005 5.531101 6.363062 6.334648 7.648093 4.335511 2.843162 2.561577 3.016870 3.794016 1.786056 0.000000 3.565390 5.652122 7.136608 6.171833 6.492791 3.413375 2.203678 2.857344 2.778704 1.102555 2.969416 4.723936 5.888239 4.125117 2.756403 4.884414 3.788363 4.741192 7.245387 5.996397 3.881366 3.614517 3.188834 2.511094 3.775886 1.792906 1.792165 0.000000 4.689035 5.503402 8.968358 8.820191 9.506326 2.113475 2.812355 3.490259 2.707448 4.182444 4.625742 1.106067 2.170320 4.848290 5.845043 6.156977 6.969580 7.102574 2.804707 8.490049 2.980167 2.978452 2.772835 3.773253 2.261370 4.719046 4.290338 4.938260 0.000000 3.540719 3.916226 8.811120 8.983151 9.248628 2.182016 2.930098 2.891364 3.549908 4.306700 4.230849 1.120784 2.172949 4.614177 5.458093 6.014980 6.684774 6.920841 2.756656 8.379173 2.145811 2.554007 3.999580 4.496987 3.187676 4.487035 4.754529 5.085165 1.787226 0.000000 4.628600 5.381535 11.108899 11.039000 11.258293 2.710884 4.145367 4.693849 5.014421 4.945624 6.198198 2.177438 1.110025 6.898293 7.154784 8.300871 8.513425 9.020421 2.181713 10.509229 4.366924 2.435092 4.990084 6.056924 5.025499 4.806931 5.009213 5.996527 3.085854 2.540266 0.000000 5.574817 6.617725 11.223422 10.910105 11.475873 2.694373 4.090830 5.092783 4.473453 4.887452 6.478875 2.165232 1.106171 7.047028 7.470005 8.394428 8.751023 9.161232 2.190596 10.597359 4.822670 2.927188 4.100388 5.557242 4.490110 5.079021 4.633463 5.916054 2.496234 3.082984 1.776563 0.000000 4.345382 4.465323 4.868902 5.335263 5.793124 4.607814 3.679791 2.724411 3.364679 4.846555 2.179785 4.519820 6.022321 1.095847 3.433895 2.166294 3.913534 3.428510 6.512780 4.686388 2.355635 5.252851 4.404305 3.287719 2.789959 5.438807 5.622078 4.738327 4.260344 4.065721 6.503358 6.605562 0.000000 2.899180 4.475811 5.794104 5.341705 4.866919 4.705826 3.464570 2.795618 4.245465 3.043105 2.178437 5.744390 7.034864 3.431632 1.094493 3.917736 2.166504 3.431805 8.225644 4.688453 3.808223 4.705632 5.073143 3.849091 4.857884 3.024023 4.057219 2.410631 6.102061 5.626589 6.981584 7.396495 4.340953 0.000000 6.128300 6.187199 2.516690 3.382332 4.026182 6.833057 5.633600 4.709345 5.108887 6.394401 3.455871 6.948196 8.473014 2.177306 3.918245 1.094302 3.442538 2.178286 8.983519 2.733576 4.690531 7.452566 6.082163 4.515825 4.738400 7.030707 7.169582 5.877452 6.614097 6.554422 8.949916 8.975683 2.497138 5.011513 0.000000 5.209499 6.212188 4.028528 3.373534 2.519796 6.890063 5.483045 4.748273 5.709349 5.145513 3.451811 7.794569 9.214810 3.912051 2.174415 3.441140 1.094421 2.178397 10.290215 2.732341 5.564569 7.070756 6.561389 4.916849 6.172084 5.372065 5.999702 4.208483 7.917908 7.620983 9.300176 9.563264 5.007675 2.497424 4.344750 0.000000 6.578854 6.858301 11.213192 11.286409 11.938023 4.194765 5.301197 5.811718 5.308814 6.562142 7.039128 2.835079 2.198658 7.147125 8.311715 8.452822 9.460075 9.522890 1.106257 10.896055 5.083427 4.666231 5.180663 6.369201 4.763405 6.891421 6.545749 7.441000 2.622348 3.114754 3.108998 2.554887 6.367244 8.525505 8.760625 10.430109 0.000000 5.782831 5.657068 11.083361 11.397029 11.712849 4.196588 5.332158 5.450670 5.763075 6.594770 6.766401 2.836932 2.201765 6.985811 8.013996 8.345208 9.224988 9.372139 1.106492 10.795079 4.638145 4.364854 5.903965 6.799630 5.262501 6.681850 6.808626 7.493367 3.184187 2.566203 2.549809 3.116325 6.247314 8.152622 8.720219 10.173511 1.786779 0.000000 6.836797 7.100943 12.462933 12.538300 12.986029 4.672403 6.030315 6.548388 6.410290 7.078946 7.945486 3.527547 2.198221 8.289399 9.110857 9.662798 10.376958 10.624981 1.104700 12.063397 5.917914 4.774891 6.246871 7.507593 6.073246 7.155454 7.026644 8.081896 3.813382 3.776803 2.525087 2.538919 7.613182 9.135830 10.086730 11.277316 1.785193 1.786063 0.000000 2.795630 1.391962 8.810771 9.475976 8.945078 4.464561 4.730579 3.688425 5.866387 5.617103 4.668389 4.208891 4.807804 5.250687 5.495424 6.447621 6.648003 7.065968 5.232529 8.459874 3.212369 4.129430 6.617791 6.459781 5.696854 5.247936 6.451714 6.167475 5.027710 3.271545 4.398229 5.809745 5.033795 5.460527 7.080674 7.404475 5.921680 4.528273 5.951245 0.000000 C14H20F3NS2 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 0 303.28170959999983 AuxInfo=1/0/N:19,9,10,13,14,15,16,17,12,11,18,8,7,20,3,4,5,6,2,1/E:(2,3)(5,6)(7,8)(15,16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3/rA:40SSFFFNCCCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s1s7;s7;s7;s8;s6;s12;s11;s11;s14;s15;s16s17;s13;s3s4s5s18;s8;s6;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4715269 0.1194505 0.1110189 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= 14196 NPrTT= 69856 LenC2= 11875 LenP2D= 36401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.29D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 244 244 244 244 245 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1694.23122255180 -1693.94116905591 0.290053495891 -1694.37781233977 -0.436643283865 -1692.90592508536 1.471887254413 -1694.60379788010 -1.697872794745 -1694.62402327206 -0.020225391952 -1694.64518275387 -0.021159481812 -1694.64683419540 -0.001651441531 -1694.64698858567 -0.000154390276 -1694.64699769458 -0.000009108909 -1694.64699989770 -0.000002203121 -1694.64711475916 -0.000114861456 -1694.64711492920 -0.000000170039 -1694.64711495104 -0.000000021840 -1694.64711516426 -0.000000213220 -1694.64711517797 -0.000000013708 -1694.64711517838 -0.000000000410 -1694.64711517835 0.000000000031 -1694.64711517839 -0.000000000047 -1694.64711518 19 1.688009407573e+03 -7.743015820496e+03 2.486739617263e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 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= 32896 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588905. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 4.52D+02 1.24D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 1.01D+02 2.16D+00. 120 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 6.76D-01 9.49D-02. 120 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 5.69D-04 2.81D-03. 74 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 6.67D-08 1.87D-05. 10 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 4.49D-12 2.49D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 1.62D-15 6.81D-09. InvSVY: IOpt=1 It= 1 EMax= 7.84D-15 Solved reduced A of dimension 567 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.252 6.260 175.842 -2.204 -5.640 174.130 415.816 11.263 312.038 8.432 -14.412 367.818 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3589.300S 2018-04-10T10:44:21.000+02:00 -88.11835 -88.11811 -24.30184 -24.30174 -24.29406 -13.98913 -10.14936 -9.96519 -9.95417 -9.94762 -9.94246 -9.93481 -9.93378 -9.92869 -9.92722 -9.92644 -9.90139 -9.89641 -9.89495 -9.89214 -7.71811 -7.71707 -5.74230 -5.74215 -5.73743 -5.73586 -5.72574 -5.72487 -1.18320 -1.11040 -1.10148 -0.84265 -0.81155 -0.76196 -0.72485 -0.72053 -0.70179 -0.69008 -0.66823 -0.63997 -0.62917 -0.60459 -0.58918 -0.57545 -0.55429 -0.53631 -0.51521 -0.51101 -0.50967 -0.50405 -0.45306 -0.44995 -0.43268 -0.42917 -0.41729 -0.41630 -0.40608 -0.39957 -0.39185 -0.38551 -0.38444 -0.37287 -0.36965 -0.36325 -0.35900 -0.35497 -0.35170 -0.34663 -0.34392 -0.34096 -0.33978 -0.33848 -0.33023 -0.32414 -0.32088 -0.31384 -0.30923 -0.29867 -0.29448 -0.29005 -0.25380 -0.25105 -0.23072 -0.22218 -0.18070 -0.12025 -0.08139 -0.06082 -0.00989 -0.00584 0.03433 0.04227 0.04526 0.06305 0.07025 0.07774 0.08230 0.09939 0.10303 0.10656 0.11065 0.11369 0.12386 0.12875 0.13286 0.13699 0.14067 0.15028 0.15355 0.15830 0.16613 0.16947 0.17464 0.17536 0.18151 0.18507 0.19643 0.20012 0.20041 0.20784 0.21201 0.22030 0.23388 0.23647 0.24924 0.25282 0.26610 0.27074 0.27347 0.28595 0.29083 0.29656 0.30319 0.30411 0.31084 0.31877 0.32592 0.33014 0.34227 0.34647 0.35631 0.36100 0.36389 0.36856 0.37109 0.38062 0.38571 0.39882 0.40665 0.41140 0.41557 0.41695 0.43371 0.43916 0.44564 0.45833 0.46885 0.48170 0.48770 0.49674 0.50562 0.51061 0.52510 0.54612 0.56275 0.57875 0.58225 0.59233 0.60932 0.61752 0.64351 0.64624 0.65129 0.66201 0.68904 0.70342 0.71346 0.73923 0.75491 0.77095 0.78388 0.78572 0.80063 0.82268 0.83983 0.86887 0.87027 0.89040 0.89801 0.92221 0.93570 0.94021 0.95069 0.95992 0.96940 0.98004 0.99771 1.01327 1.02585 1.03238 1.04734 1.05229 1.06240 1.06779 1.08277 1.08513 1.09293 1.12175 1.13332 1.14073 1.14805 1.15187 1.19168 1.19831 1.19940 1.20991 1.23080 1.24432 1.28877 1.31951 1.33144 1.38342 1.39644 1.48399 1.55771 1.79930 1.84749 2.17824 5.05229 5.10084 5.10438 5.13721 5.15131 5.22613 7.22757 7.38919 22.25686 22.40758 22.48342 22.52512 22.55446 22.56279 22.60905 22.61729 22.64102 22.64898 22.65327 22.68947 22.71482 22.76822 31.53526 52.91280 52.93260 53.06165 191.43525 191.61775 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 S S F F F N 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 H H H H -0.002665 -0.112593 -0.167326 -0.169595 -0.166771 -0.289215 0.321643 -0.784820 -0.736481 -0.742241 0.639532 -0.333589 -0.386637 -0.427500 -0.325221 -0.352591 -0.357803 0.288447 -0.680676 0.256429 0.317661 0.250431 0.242866 0.236681 0.210971 0.216499 0.245568 0.238696 0.214571 0.165027 0.188253 0.221824 0.241323 0.260171 0.261584 0.260676 0.210582 0.206061 0.223706 0.116523 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 S S F F F N C C C C C C C C C C C C C C -0.002665 0.003930 -0.167326 -0.169595 -0.166771 -0.038784 0.321643 -0.467159 -0.045964 -0.041478 0.639532 0.046009 0.023440 -0.186178 -0.065050 -0.091007 -0.097128 0.288447 -0.040326 0.256429 0.00000 2.18614387e+00 -3.81786838e-01 -2.32130838e-01 2.65252062e+02 6.26031705e+00 1.75842026e+02 -2.20408696e+00 -5.64004889e+00 1.74129600e+02 -11.2384 -6.6283 -3.0785 -0.0011 -0.0003 0.0005 4.3590 17.4143 20.2004 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.4782 17.2788 19.9219 33.6816 49.4132 57.1226 61.6998 96.8238 111.9067 118.8195 128.8572 151.8937 177.3729 197.0139 214.4308 225.1538 228.6621 236.8952 249.3084 270.1158 283.6802 292.0666 322.3533 337.8779 359.8743 375.4908 384.0823 404.9444 420.0494 452.7652 462.2389 484.7660 516.0236 522.0112 574.4789 610.2989 626.1822 642.4869 699.0687 709.2106 733.0626 746.4418 757.1971 764.8170 833.3119 844.5399 849.4860 867.5413 891.0554 903.2984 935.2302 960.1225 969.8230 977.8904 980.0607 994.0996 997.6171 1021.6372 1030.5511 1051.7423 1099.1319 1100.4867 1124.7943 1132.2996 1158.3181 1162.3530 1194.5053 1207.4938 1219.1538 1233.9199 1254.4196 1272.3856 1284.6764 1286.4505 1305.1190 1320.5848 1360.3497 1375.7334 1386.5106 1392.1738 1392.9452 1411.8145 1454.8971 1463.8187 1471.7082 1473.0867 1478.6059 1480.5692 1483.3966 1491.8096 1495.0655 1503.8189 1580.0988 1619.3887 2384.4877 2840.2889 2972.2341 2973.2634 2976.5610 2989.3490 3018.1647 3038.4529 3040.8168 3069.3493 3073.1332 3079.3347 3083.5383 3101.1279 3105.6554 3133.3517 3147.4238 3164.9128 3169.6716 3429.3862 10.0831 10.6012 5.4702 5.3231 3.8941 2.1590 2.6092 3.8662 4.0056 7.8991 5.5688 3.5279 6.3768 3.7122 1.6156 1.1977 1.1965 1.4690 4.2957 1.6862 1.7321 4.3040 3.0983 3.2000 8.2156 6.2042 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