Gaussian 09 GINC-KIMIK2027 CBGUSER 000168089 EM64L-G09RevD.01 8-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 375.2135095999997 0 1 AuxInfo=1/0/N:27,28,19,20,25,26,23,24,16,21,13,14,12,15,10,11,9,17,18,22,1,2,3,8,6,7,4,5/E:(1,2)(3,4)(5,6)(11,12)(15,16)(18,19)(21,22,23)(25,26)(27,28)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,25.1,26.1/rA:50FFFOOO1O1NCC3C3C3C3C3C3C3C3C3CCC3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s8s10;s8s11;s12;s12;s4s6s10;s5s7s11;s13;s14;s15;s1s2s3s15;s16;s21s23;s4;s5;s25;s26;s9;s8;s16;s19;s19;s19;s20;s20;s20;s21;s23;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27976.inp" -scrdir="/scratch/" chk=000168089.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000168089 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 19 19 19 16 16 16 16 14 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 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1 1 1 0 0 0 0 2 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 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 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 R47 R48 R49 R50 R51 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 19 19 19 20 20 20 21 21 23 23 24 25 25 25 26 26 26 27 27 27 28 28 28 22 22 22 17 25 18 26 17 18 13 14 30 10 11 12 29 13 17 14 18 15 16 19 20 21 22 23 31 32 33 34 35 36 37 24 38 24 39 40 27 41 42 28 43 44 45 46 47 48 49 50 1.3653 1.3651 1.3641 1.3549 1.4314 1.3549 1.4312 1.2172 1.2173 1.3855 1.3865 1.0139 1.5319 1.5339 1.502 1.0945 1.352 1.4719 1.3527 1.4719 1.3908 1.3908 1.5047 1.5048 1.3949 1.4933 1.395 1.0862 1.0953 1.0937 1.0953 1.0936 1.0953 1.0953 1.3949 1.0863 1.3946 1.086 1.0861 1.5139 1.0957 1.0959 1.5139 1.0958 1.0958 1.0934 1.0951 1.0951 1.0935 1.0952 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 A83 A84 A85 A86 A87 A88 A89 17 18 13 13 14 10 10 10 11 11 12 9 9 13 9 9 14 9 9 15 8 8 10 8 8 11 12 12 21 12 12 23 4 4 6 5 5 7 13 13 13 32 32 33 14 14 14 35 35 36 15 15 24 1 1 1 2 2 3 16 16 24 21 21 23 4 4 4 27 27 41 5 5 5 28 28 43 25 25 25 45 45 46 26 26 26 48 48 49 4 5 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 25 26 14 30 30 11 12 29 12 29 29 13 17 17 14 18 18 15 16 16 10 19 19 11 20 20 21 22 22 23 31 31 6 10 10 7 11 11 32 33 34 33 34 34 35 36 37 36 37 37 24 38 38 2 3 15 3 15 15 24 39 39 23 40 40 27 41 42 41 42 42 28 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 115.087 115.0898 124.8811 117.4975 117.463 112.9893 109.947 105.3559 109.9182 105.2737 113.2748 121.1618 116.6044 122.1995 121.1206 116.5573 122.266 120.6755 118.7298 120.5947 119.5873 114.9594 125.4529 119.5458 114.9145 125.5392 119.696 121.255 119.049 119.7009 121.9391 118.36 128.248 108.4025 123.3495 128.2431 108.4113 123.3456 110.1623 112.974 110.1914 107.4366 108.38 107.5396 112.9343 110.1741 110.1757 107.4631 107.5515 108.3879 120.0024 121.2244 118.7732 105.1834 105.635 113.5511 105.6446 113.5251 112.5539 119.9998 120.0045 119.9957 120.0062 120.0136 119.9802 109.0135 109.4802 109.4233 109.7647 109.7349 109.4098 109.0086 109.4315 109.4766 109.7368 109.7646 109.4083 110.981 110.5884 110.5571 108.8848 108.8719 106.8437 110.98 110.5578 110.5905 108.8672 108.8797 106.8517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 17 17 17 26 26 18 18 18 14 14 30 30 13 13 30 30 11 11 12 12 29 29 10 10 12 12 29 29 10 10 11 11 29 29 9 9 17 17 9 9 13 13 9 9 18 18 9 9 14 14 9 9 16 16 9 9 15 15 8 8 8 10 10 10 8 8 8 11 11 11 12 12 22 22 12 12 12 21 21 21 12 12 31 31 15 15 38 38 16 16 39 39 4 4 4 41 41 41 42 42 42 5 5 5 43 43 43 44 44 44 4 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 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 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 17 17 25 25 25 18 18 26 26 26 13 13 13 13 14 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 6 10 27 41 42 7 11 28 43 44 10 19 10 19 11 20 11 20 13 17 13 17 13 17 14 18 14 18 14 18 15 16 15 16 15 16 8 19 8 19 4 6 4 6 8 20 8 20 5 7 5 7 21 22 21 22 23 31 23 31 32 33 34 32 33 34 35 36 37 35 36 37 24 38 24 38 1 2 3 1 2 3 24 39 24 39 23 40 23 40 21 40 21 40 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 -0.0034 -179.966 -179.9953 59.9199 -59.9811 0.0054 -179.9678 179.9973 59.9789 -59.9231 -4.6497 175.1365 -179.9447 -0.1585 5.207 -175.0319 -179.4965 0.2646 8.3726 -169.5401 -114.834 67.2534 122.7823 -55.1304 -7.8214 169.5165 115.4011 -67.261 -122.2807 55.0572 -117.4898 62.4614 117.5206 -62.5281 0.0769 -179.9718 -2.7221 177.5159 175.0722 -4.6898 -92.1361 87.8991 89.9748 -89.9901 1.6438 -178.0899 -175.54 4.7262 92.6702 -87.3047 -90.025 90.0002 179.948 -0.043 -0.0023 -179.9934 -179.9585 0.0391 -0.0071 179.9904 59.4102 179.5675 -60.1232 -120.8181 -0.6608 119.6486 -179.3112 -59.1385 60.4022 0.4334 120.6061 -119.8532 0.013 -179.9973 -179.9958 -0.006 179.9955 -59.9147 60.0372 0.0044 120.0942 -119.9539 0.006 -179.9941 -179.9917 0.0083 -0.0142 179.991 179.9958 0.001 0.0047 179.9995 -179.9953 -0.0005 179.903 -59.1428 58.986 -60.1879 60.7663 178.8951 60.0814 -178.9644 -60.8355 -179.9046 -58.9938 59.1467 -60.0749 60.836 178.9764 60.1937 -178.8954 -60.755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 300 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 50 50 50 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= 22578 NPrTT= 116094 LenC2= 19675 LenP2D= 60593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 5.72D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 245 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00069 0.00207 0.00298 0.00412 0.00473 0.00570 0.00617 0.00730 0.00855 0.01318 0.01382 0.01461 0.01557 0.01730 0.01810 0.01916 0.02075 0.02100 0.02140 0.02158 0.02168 0.02190 0.02194 0.02232 0.02288 0.02301 0.02752 0.04283 0.05250 0.05307 0.05459 0.05538 0.05579 0.05622 0.05650 0.05671 0.05806 0.05829 0.05913 0.06138 0.06779 0.07058 0.07123 0.07267 0.07820 0.10473 0.11078 0.11313 0.11578 0.13520 0.13580 0.14879 0.15254 0.15470 0.15581 0.15801 0.15871 0.15928 0.15976 0.15979 0.15997 0.16002 0.16014 0.16043 0.16058 0.16113 0.16198 0.16229 0.17604 0.19652 0.21493 0.21622 0.22004 0.22155 0.22550 0.22930 0.23609 0.23799 0.24094 0.24571 0.24886 0.24957 0.25078 0.25467 0.25615 0.26071 0.26280 0.26652 0.27988 0.28528 0.29252 0.30161 0.30966 0.31108 0.31830 0.32477 0.32673 0.33315 0.33828 0.34044 0.34099 0.34111 0.34153 0.34176 0.34198 0.34208 0.34228 0.34244 0.34253 0.34332 0.34414 0.34444 0.34502 0.34931 0.35011 0.35234 0.35275 0.35330 0.35796 0.36689 0.37020 0.39398 0.40777 0.41773 0.42299 0.42611 0.43444 0.44870 0.45586 0.45774 0.45927 0.46506 0.46861 0.47199 0.47440 0.50094 0.52616 0.53676 0.64139 0.68173 0.72047 0.72288 0.79961 RFO step: Lambda=-2.00709238D-08. 1 2 0.00049365 0.00000013 0.00000011 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 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 2.70605 2.64022 2.70592 2.66593 2.82327 2.66570 2.82334 2.38303 2.38307 2.65162 2.65175 1.92783 2.91230 2.91231 2.92797 2.07632 2.61185 2.78247 2.61176 2.78256 2.68759 2.68410 2.86353 2.86358 2.68697 2.86106 2.65992 2.07083 2.08058 2.08314 2.09022 2.08056 2.09022 2.08315 2.65737 2.06846 2.66962 2.07085 2.06902 2.88344 2.08818 2.08805 2.88339 2.08800 2.08821 2.08883 2.08613 2.08617 2.08883 2.08615 2.08617 2.00186 2.00198 2.18125 2.04800 2.04795 1.95493 1.92251 1.88837 1.92232 1.88800 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0.00039 0.00037 -0.00027 -0.00027 0.00001 0.00001 0.00022 0.00027 -0.00007 -0.00001 0.00035 0.00014 0.00030 0.00009 0.00023 0.00003 -0.00041 -0.00029 -0.00040 -0.00029 -0.00026 -0.00015 0.00012 0.00013 0.00013 0.00014 0.00008 0.00009 -0.00004 -0.00004 0.00019 0.00019 0.00036 0.00034 0.00015 0.00013 0.00015 0.00009 0.00003 -0.00004 0.00057 0.00039 0.00069 0.00051 -0.00011 0.00005 -0.00012 0.00004 0.00003 0.00006 0.00004 0.00007 -0.00015 -0.00007 -0.00019 -0.00015 -0.00007 -0.00019 -0.00032 -0.00025 -0.00031 -0.00026 -0.00019 -0.00025 0.00008 0.00004 -0.00006 -0.00010 -0.00051 -0.00065 -0.00047 -0.00036 -0.00050 -0.00032 0.00007 0.00002 0.00005 0.00000 0.00004 -0.00005 0.00008 -0.00001 -0.00011 -0.00002 -0.00006 0.00003 0.00009 0.00007 0.00008 0.00012 0.00010 0.00010 0.00012 0.00010 0.00011 0.00020 0.00021 0.00018 0.00023 0.00024 0.00021 0.00023 0.00024 0.00021 -0.00009 0.00010 0.00000 -0.00002 0.00005 0.00005 0.00002 -0.00001 -0.00003 0.00015 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00003 0.00007 0.00007 0.00000 -0.00005 0.00000 0.00002 -0.00006 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00005 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00006 0.00000 0.00002 -0.00005 0.00001 -0.00004 0.00004 -0.00004 0.00009 0.00002 -0.00003 0.00001 -0.00001 0.00005 -0.00005 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00002 0.00002 0.00006 -0.00008 0.00002 0.00001 -0.00003 0.00000 -0.00004 0.00004 -0.00004 -0.00001 0.00005 -0.00002 -0.00007 0.00009 0.00009 0.00001 -0.00007 0.00006 0.00003 -0.00013 0.00005 0.00003 -0.00006 0.00001 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00009 -0.00006 -0.00007 0.00007 0.00000 0.00013 0.00000 0.00004 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00003 -0.00003 0.00002 -0.00004 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00024 -0.00020 -0.00011 -0.00009 -0.00010 0.00007 -0.00003 -0.00048 -0.00052 -0.00054 -0.00024 -0.00026 0.00007 0.00005 0.00024 0.00030 -0.00007 -0.00002 0.00037 0.00018 0.00036 0.00016 0.00027 0.00008 -0.00037 -0.00025 -0.00037 -0.00025 -0.00026 -0.00014 0.00015 0.00015 0.00018 0.00018 0.00016 0.00015 -0.00010 -0.00007 0.00011 0.00014 0.00014 0.00019 -0.00005 -0.00001 0.00009 0.00003 -0.00004 -0.00010 0.00018 0.00007 0.00030 0.00019 -0.00009 0.00012 -0.00008 0.00012 0.00003 0.00004 0.00003 0.00004 0.00038 0.00052 0.00032 0.00035 0.00049 0.00030 0.00075 0.00083 0.00082 0.00081 0.00089 0.00087 0.00006 0.00003 -0.00012 -0.00015 -0.00073 -0.00091 -0.00070 -0.00054 -0.00072 -0.00050 0.00005 0.00002 0.00004 0.00001 0.00002 -0.00003 0.00005 -0.00001 -0.00008 -0.00002 -0.00004 0.00002 0.00016 0.00014 0.00014 0.00017 0.00015 0.00015 0.00018 0.00015 0.00016 0.00015 0.00015 0.00013 0.00020 0.00020 0.00018 0.00020 0.00020 0.00018 2.70596 2.64032 2.70593 2.66590 2.82332 2.66576 2.82336 2.38301 2.38304 2.65177 2.65174 1.92782 2.91232 2.91231 2.92799 2.07630 2.61188 2.78254 2.61183 2.78256 2.68754 2.68410 2.86355 2.86352 2.68699 2.86107 2.65992 2.07083 2.08055 2.08319 2.09022 2.08058 2.09022 2.08316 2.65736 2.06846 2.66965 2.07084 2.06902 2.88340 2.08818 2.08804 2.88338 2.08799 2.08821 2.08883 2.08612 2.08616 2.08884 2.08614 2.08616 2.00183 2.00197 2.18120 2.04800 2.04797 1.95489 1.92251 1.88833 1.92235 1.88796 1.88586 2.12621 1.97897 2.17789 2.12627 1.97888 2.17791 2.19674 2.03521 2.05124 2.07181 1.98387 2.22737 2.07178 1.98391 2.22737 2.09570 2.21955 1.96793 2.13705 2.06448 2.08166 2.11582 2.01343 2.15394 2.11592 2.01337 2.15388 1.94009 1.93677 1.93555 1.85020 1.90147 1.89722 1.93999 1.93555 1.93686 1.90149 1.85016 1.89726 2.11671 2.07812 2.08836 1.84411 1.81833 1.93083 1.84429 2.07581 1.93095 2.08524 2.09727 2.10068 2.08043 2.09433 2.10843 1.86602 1.89199 1.89287 1.96390 1.96510 1.88173 1.86614 1.89294 1.89181 1.96520 1.96377 1.88174 1.91440 1.93854 1.93833 1.88878 1.88875 1.89364 1.91436 1.93838 1.93866 1.88873 1.88868 1.89362 -0.00552 3.13821 -3.11514 1.04672 -0.99189 0.00492 -3.13850 3.10889 0.98541 -1.05316 -0.12555 3.00038 3.13716 -0.02008 0.12553 -3.00037 -3.13719 0.02010 0.24258 -2.91531 -1.90336 1.22193 2.32193 -0.83597 -0.24262 2.91510 1.90342 -1.22204 -2.32218 0.83554 -2.05846 1.08328 2.05984 -1.08161 0.00096 -3.14048 -0.07685 3.08284 3.08296 -0.04053 -3.13361 0.01017 -0.00889 3.13490 0.07690 -3.08284 -3.08272 0.04073 3.13126 -0.01220 0.00636 -3.13710 -3.14120 0.00096 0.00024 -3.14078 3.14133 -0.00008 -0.00012 -3.14153 2.20929 -2.01944 0.09111 -0.94963 1.10482 -3.06782 -2.20815 -0.09001 2.02064 0.95082 3.06896 -1.10358 -0.00015 3.14147 3.14094 -0.00062 -2.14073 -0.00226 2.13655 1.00141 3.13987 -1.00450 -0.00008 3.14158 3.14132 -0.00019 -0.00006 3.14155 3.14150 -0.00007 0.00018 -3.14144 -3.14149 0.00008 -3.13846 -1.05132 1.05776 -1.06321 1.02393 3.13301 1.06771 -3.12834 -1.01926 3.13690 -1.05934 1.04984 -1.06904 1.01791 3.12708 1.06186 -3.13438 -1.02520 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000006 0.002354 0.000494 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.850764e-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 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 19 19 19 20 20 20 21 21 23 23 24 25 25 25 26 26 26 27 27 27 28 28 28 22 22 22 17 25 18 26 17 18 13 14 30 10 11 12 29 13 17 14 18 15 16 19 20 21 22 23 31 32 33 34 35 36 37 24 38 24 39 40 27 41 42 28 43 44 45 46 47 48 49 50 1.432 1.3971 1.4319 1.4107 1.494 1.4106 1.494 1.261 1.2611 1.4032 1.4032 1.0202 1.5411 1.5411 1.5494 1.0987 1.3821 1.4724 1.3821 1.4725 1.4222 1.4204 1.5153 1.5153 1.4219 1.514 1.4076 1.0958 1.101 1.1023 1.1061 1.101 1.1061 1.1024 1.4062 1.0946 1.4127 1.0958 1.0949 1.5258 1.105 1.1049 1.5258 1.1049 1.105 1.1054 1.1039 1.104 1.1054 1.1039 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 A83 A84 A85 A86 A87 A88 A89 17 18 13 13 14 10 10 10 11 11 12 9 9 13 9 9 14 9 9 15 8 8 10 8 8 11 12 12 21 12 12 23 4 4 6 5 5 7 13 13 13 32 32 33 14 14 14 35 35 36 15 15 24 1 1 1 2 2 3 16 16 24 21 21 23 4 4 4 27 27 41 5 5 5 28 28 43 25 25 25 45 45 46 26 26 26 48 48 49 4 5 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 25 26 14 30 30 11 12 29 12 29 29 13 17 17 14 18 18 15 16 16 10 19 19 11 20 20 21 22 22 23 31 31 6 10 10 7 11 11 32 33 34 33 34 34 35 36 37 36 37 37 24 38 38 2 3 15 3 15 15 24 39 39 23 40 40 27 41 42 41 42 42 28 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 114.6981 114.7051 124.9765 117.3419 117.3388 112.0095 110.1516 108.1959 110.1406 108.1743 108.0466 121.8216 113.388 124.7833 121.8266 113.3785 124.7879 125.865 116.6075 117.5275 118.708 113.6668 127.618 118.7035 113.6659 127.6234 120.0738 127.1704 112.7558 122.4436 118.2881 119.2683 121.2296 115.3615 123.4087 121.2349 115.3619 123.4031 111.1537 110.968 110.9028 106.005 108.9443 108.7101 111.1501 110.8971 110.9769 108.9464 106.0089 108.7048 121.2793 119.0668 119.6539 105.6651 104.186 110.6322 105.6661 118.935 110.6278 119.4756 120.1625 120.3619 119.2002 119.995 120.8047 106.9155 108.4013 108.4541 112.5245 112.591 107.8149 106.9214 108.4558 108.3947 112.5964 112.5179 107.8149 109.6876 111.0719 111.0562 108.2189 108.2174 108.4972 109.6833 111.0629 111.0773 108.216 108.213 108.4961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 17 17 17 26 26 18 18 18 14 14 30 30 13 13 30 30 11 11 12 12 29 29 10 10 12 12 29 29 10 10 11 11 29 29 9 9 17 17 9 9 13 13 9 9 18 18 9 9 14 14 9 9 16 16 9 9 15 15 8 8 8 10 10 10 8 8 8 11 11 11 12 12 22 22 12 12 12 21 21 21 12 12 31 31 15 15 38 38 16 16 39 39 4 4 4 41 41 41 42 42 42 5 5 5 43 43 43 44 44 4 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 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 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 17 17 25 25 25 18 18 26 26 26 13 13 13 13 14 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 6 10 27 41 42 7 11 28 43 44 10 19 10 19 11 20 11 20 13 17 13 17 13 17 14 18 14 18 14 18 15 16 15 16 15 16 8 19 8 19 4 6 4 6 8 20 8 20 5 7 5 7 21 22 21 22 23 31 23 31 32 33 34 32 33 34 35 36 37 35 36 37 24 38 24 38 1 2 3 1 2 3 24 39 24 39 23 40 23 40 21 40 21 40 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 -0.3023 179.8179 -178.4783 59.9777 -56.8253 0.2777 -179.8209 178.1535 56.4896 -60.3108 -7.1802 171.9244 179.7421 -1.1533 7.1785 -171.9255 -179.7436 1.1524 13.8777 -167.0456 -109.0749 70.0019 133.0216 -47.9017 -13.8799 167.0376 109.0789 -70.0037 -133.0364 47.881 -117.9498 62.0591 118.0094 -61.9818 0.0459 -179.9453 -4.3976 176.6378 176.6342 -2.3304 -179.5512 0.572 -0.5063 179.6168 4.401 -176.6352 -176.6244 2.3394 179.398 -0.703 0.3472 -179.7538 -179.9728 0.0484 0.0183 -179.9605 179.9833 -0.007 -0.0087 -179.9989 126.5612 -115.7354 5.2014 -54.4303 63.2731 -175.7901 -126.5608 -5.2047 115.7274 54.4314 175.7876 -63.2803 -0.012 179.9914 179.9697 -0.027 -122.6129 -0.0775 122.4554 57.407 179.9424 -57.5247 -0.0078 179.9985 179.9824 -0.0113 -0.0048 179.9998 179.9918 -0.0036 0.0145 -179.9901 -179.9918 0.0035 -179.8295 -60.2441 60.597 -60.9272 58.6581 179.4992 61.1651 -179.2495 -58.4084 179.7226 -60.704 60.1438 -61.263 58.3104 179.1583 60.8285 -179.5981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 375.2135095999997 AuxInfo=1/0/N:27,28,19,20,25,26,23,24,16,21,13,14,12,15,10,11,9,17,18,22,1,2,3,8,6,7,4,5/E:(1,2)(3,4)(5,6)(11,12)(15,16)(18,19)(21,22,23)(25,26)(27,28)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,25.1,26.1/rA:50FFFOOO1O1NCC3C3C3C3C3C3C3C3C3CCC3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s8s10;s8s11;s12;s12;s4s6s10;s5s7s11;s13;s14;s15;s1s2s3s15;s16;s21s23;s4;s5;s25;s26;s9;s8;s16;s19;s19;s19;s20;s20;s20;s21;s23;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168814 0.000000 2.174565 2.174529 0.000000 5.240640 5.186091 3.670180 0.000000 5.251961 3.700571 5.189265 6.130309 0.000000 5.253946 4.780633 3.130173 2.314989 6.490356 0.000000 5.243925 3.131270 4.772952 6.479686 2.315041 5.986062 0.000000 7.120589 5.657291 5.643494 4.370903 4.370499 4.472135 4.476476 0.000000 4.289443 2.991682 2.978106 3.216425 3.222588 3.286310 3.282705 2.831415 0.000000 5.289178 4.287966 3.568277 2.293737 4.576603 2.370190 4.571836 2.365899 1.531865 0.000000 5.290525 3.585645 4.280160 4.573845 2.293951 4.575870 2.370246 2.366845 1.533864 2.556310 0.000000 3.684582 3.017392 3.000312 3.148083 3.156575 4.013977 4.008697 3.849532 1.502032 2.484476 2.485684 0.000000 6.597615 5.429514 4.899127 3.134496 4.988887 3.245058 5.025797 1.385515 2.513569 1.352030 2.848138 3.497594 0.000000 6.599562 4.914512 5.418658 4.990347 3.136413 5.023256 3.246534 1.386546 2.515383 2.847813 1.352670 3.503064 2.457518 0.000000 2.392354 2.391820 2.377702 3.699355 3.710447 4.414452 4.407001 5.172733 2.514329 3.545434 3.546837 1.390774 4.731693 4.736289 0.000000 4.807294 4.324037 4.305080 3.413130 3.420431 4.856373 4.853958 3.866209 2.489713 3.031507 3.032688 1.390785 3.654428 3.663325 2.416086 0.000000 5.086786 4.596089 3.161819 1.354882 5.747255 1.217202 5.646660 3.734702 2.555869 1.471874 3.894244 3.097914 2.472900 4.313815 3.732975 3.742461 0.000000 5.087144 3.179370 4.592366 5.741962 1.354935 5.651675 1.217260 3.736637 2.556981 3.893455 1.471928 3.098414 4.314486 2.474292 3.733644 3.743703 5.083724 0.000000 7.785607 6.790513 5.951774 3.468349 6.457530 3.594823 6.476695 2.437841 3.941567 2.540073 4.339582 4.794358 1.504661 3.763217 5.974003 4.788575 3.010862 5.804483 0.000000 7.790043 5.968889 6.781632 6.460504 3.473251 6.471503 3.599571 2.438224 3.944471 4.339015 2.541760 4.803624 3.762598 1.504822 5.982643 4.803745 5.803140 3.014940 4.840341 0.000000 2.716360 3.458076 3.444573 4.383834 4.396145 5.515338 5.509022 6.238752 3.792059 4.695872 4.697508 2.408789 5.809885 5.816437 1.394931 2.789714 4.768680 4.770116 6.959939 6.972542 0.000000 1.365300 1.365081 1.364115 4.278337 4.288644 4.241102 4.231132 5.762946 2.931921 3.982974 3.984170 2.513848 5.268627 5.270120 1.493323 3.791590 3.964247 3.964236 6.507663 6.511089 2.489730 0.000000 4.976383 4.993403 4.974485 4.145408 4.154245 5.875194 5.872661 5.207171 3.775908 4.321224 4.322561 2.408935 4.972233 4.981955 2.789867 1.395020 4.776319 4.777990 5.973758 5.991798 2.415881 4.283054 0.000000 4.110896 4.643744 4.627221 4.579080 4.590186 6.159071 6.154731 6.252942 4.283313 5.010195 5.011732 2.781423 5.909391 5.918021 2.416102 2.415899 5.213377 5.215071 6.959774 6.976308 1.394910 3.775712 1.394622 0.000000 5.585259 5.971356 4.105152 1.431365 7.406706 2.736557 7.678604 5.743584 4.493695 3.624845 5.928319 4.312679 4.444080 6.397731 4.515668 4.613353 2.351391 7.020111 4.505741 7.876058 4.987344 4.896311 5.076192 5.250025 0.000000 5.594954 4.131492 5.976229 7.404246 1.431211 7.688734 2.736530 5.744004 4.497963 5.929825 3.624894 4.318512 6.396482 4.446298 4.524214 4.618970 7.023891 2.351341 7.873644 4.512037 4.998046 4.904328 5.083871 5.259984 8.611719 0.000000 6.219703 6.885064 5.155898 2.398487 8.008061 4.224575 8.645476 6.586883 5.433428 4.677006 6.796930 4.897854 5.380476 7.238182 5.036742 4.841677 3.648606 7.853424 5.369924 8.661795 5.115035 5.691276 4.923331 5.059662 1.513925 9.179914 0.000000 6.239260 5.189614 6.894650 8.010316 2.398264 8.659691 4.224509 6.585372 5.440456 6.800815 4.676988 4.908879 7.235244 5.382588 5.053283 4.851715 7.861199 3.648490 8.655744 5.375797 5.136144 5.707250 4.937831 5.079544 9.185675 1.513894 9.525607 0.000000 3.798490 2.307185 2.300566 3.626329 3.631527 3.054859 3.047212 3.566227 1.094467 2.105333 2.105960 2.180166 3.183024 3.180964 2.650913 3.424360 2.722540 2.721685 4.521323 4.518745 4.042215 2.458516 4.586832 4.831622 4.704142 4.707283 5.814692 5.821432 0.000000 8.134008 6.647822 6.633926 5.108346 5.106793 5.219898 5.226049 1.013869 3.845117 3.265318 3.266109 4.812476 2.060276 2.060839 6.157779 4.676654 4.528820 4.531046 2.531595 2.531161 7.176513 6.776777 5.954648 7.090163 6.436085 6.435869 7.220992 7.217564 4.558380 0.000000 5.795284 5.072804 5.053760 3.606290 3.610399 5.036847 5.036529 3.159868 2.716318 2.924787 2.925630 2.170797 3.128133 3.138093 3.411152 1.086173 3.871077 3.872309 4.168249 4.184670 3.875566 4.682136 2.136669 3.388835 4.917845 4.921284 5.156793 5.162100 3.788117 3.834951 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2.175342 3.885905 5.635635 5.635389 8.012922 8.012816 1.094580 2.577030 3.424218 2.167636 7.147467 7.145618 8.532503 8.526189 4.840735 8.216237 4.981741 7.798690 8.540362 8.803554 7.798482 8.803371 8.540456 0.000000 6.020378 6.332862 6.019697 6.357814 6.352562 5.811179 5.811142 5.401945 4.702689 5.050583 5.049362 3.464854 5.350204 5.349070 3.929506 2.175355 5.604686 5.602647 6.185451 6.183546 3.429107 5.433030 1.095844 2.182113 7.246694 7.241502 8.175048 8.162680 5.577606 5.939959 2.493948 5.843826 7.135819 6.538743 5.841130 6.537063 7.133931 4.336064 0.000000 4.856574 5.889038 4.857384 7.265744 7.261085 6.005254 6.005502 7.195788 5.504807 6.168103 6.167215 3.959661 6.932620 6.931823 3.453471 3.434853 6.325392 6.323716 7.907470 7.906133 2.171546 4.616124 2.186024 1.094877 7.798145 7.793328 8.945015 8.933155 5.997810 7.935575 4.338763 7.532781 8.682010 8.496197 7.530883 8.495009 8.680699 2.495131 2.527316 0.000000 7.181302 5.312999 5.460320 2.120242 8.697434 2.652969 7.426005 6.160818 5.091344 4.083765 6.424538 5.613469 4.809238 6.862032 5.900664 6.334851 2.704332 7.444036 4.733976 8.305126 6.822157 5.799899 7.201055 7.424266 1.105017 9.800331 2.200248 11.064871 4.868866 6.805675 6.473051 4.507878 4.225060 5.801357 9.013622 8.588787 8.634496 7.296900 7.915537 8.273397 0.000000 6.985773 5.525022 5.118514 2.120871 8.854285 2.614082 7.537777 6.173984 5.060562 4.067130 6.487987 5.122369 4.801607 6.924168 5.352751 5.555825 2.681753 7.560420 4.717619 8.404036 5.968831 5.578115 6.155441 6.349356 1.104948 9.985831 2.201015 11.266969 5.107942 6.819599 5.768430 4.135799 4.572960 5.771514 8.966263 8.659009 8.933990 6.458297 6.760785 7.072301 1.785799 0.000000 5.118343 5.521620 6.983192 8.851063 2.120906 7.533365 2.609594 6.174346 5.057166 6.485331 4.065653 5.118176 6.922998 4.802202 5.347975 5.551645 7.556783 2.679400 8.403194 4.720718 5.962951 5.575176 6.150474 6.343346 9.981831 1.104924 11.263340 2.201040 5.102806 6.820922 5.764912 8.965151 8.932525 8.659344 4.140090 5.775084 4.576334 6.452170 6.756135 7.065858 9.967222 9.994818 0.000000 5.474069 5.322610 7.192130 8.699728 2.120197 7.431609 2.657896 6.160709 5.094701 6.427091 4.085445 5.617502 6.863104 4.808862 5.906874 6.336569 7.447628 2.706817 8.305780 4.731466 6.827247 5.810021 7.202579 7.427165 9.803370 1.105031 11.065292 2.200153 4.872525 6.804636 6.473027 9.014928 8.635024 8.588672 4.505328 5.798501 4.221624 7.302965 7.915779 8.275845 9.629281 9.975885 1.785791 0.000000 9.400849 7.718212 7.518642 3.397655 10.754904 4.826620 9.680491 7.528287 7.099237 5.827095 8.363882 7.452258 6.141251 8.531088 7.836129 7.802548 4.582424 9.560155 5.469886 9.902947 8.507020 7.992175 8.476389 8.813778 2.164821 11.977530 1.105360 13.163690 7.129444 7.933241 7.787929 4.887919 4.953068 6.353708 10.632820 9.953608 10.369118 9.004242 8.949197 9.512417 2.546016 2.548472 12.135180 11.923088 0.000000 9.366211 7.478735 7.784154 2.683337 9.792254 4.648409 9.031922 6.324475 6.398546 4.981988 7.448527 7.065225 5.011289 7.414664 7.720309 7.409846 4.023761 8.726284 4.157581 8.679127 8.593796 7.948748 8.314224 8.873285 2.181311 11.088625 1.103930 12.156891 6.489573 6.614811 7.193977 3.814469 3.433153 4.960771 9.512704 8.637580 9.080997 9.245312 8.772982 9.701094 2.552098 3.116553 11.384781 11.047822 1.789830 0.000000 9.217661 7.632419 7.547784 2.686050 9.935316 4.627255 9.126642 6.341076 6.376528 4.971158 7.506496 6.682582 5.007513 7.475875 7.310194 6.756215 4.010557 8.828854 4.142878 8.777818 7.932367 7.788868 7.426094 7.994126 2.181132 11.256279 1.103955 12.344821 6.673482 6.633156 6.568045 3.369105 3.858244 4.929865 9.471326 8.711545 9.370731 8.597496 7.745852 8.697253 3.115944 2.551299 11.411706 11.354791 1.789834 1.791831 0.000000 7.523668 7.722438 9.403742 10.755458 3.397703 9.681781 4.826627 7.528591 7.098994 8.364267 5.827056 7.449122 8.531527 6.141342 7.833498 7.796025 9.560887 4.582337 9.903674 5.470135 8.501096 7.994428 8.467251 8.804764 11.978271 2.164745 13.163248 1.105362 7.130046 7.933611 7.781049 10.632656 10.370980 9.954383 4.885890 6.354021 4.955842 8.998709 8.938258 9.501678 11.921765 12.139111 2.549075 2.545210 14.088718 13.125669 13.327022 0.000000 7.546670 7.632723 9.214097 9.935281 2.687150 9.125085 4.624905 6.343203 6.374504 7.506120 4.970899 6.675172 7.476973 5.009497 7.301997 6.744786 8.828054 4.009612 8.779788 4.147891 7.919539 7.785635 7.410465 7.977806 11.255782 2.181185 12.344690 1.103944 6.672462 6.636446 6.557418 9.471277 9.374449 8.714479 3.370190 4.935501 3.868622 8.584589 7.728263 8.678561 11.352798 11.412191 2.550839 3.115936 13.326772 12.320706 12.378897 1.789812 0.000000 7.792955 7.487884 9.372537 9.795163 2.682705 9.037236 4.650877 6.323468 6.400257 7.450659 4.982365 7.063159 7.415427 5.009763 7.719824 7.402487 8.729908 4.024736 8.679961 4.153154 8.589474 7.954614 8.303986 8.864469 11.092587 2.181372 12.158462 1.103953 6.494008 6.612762 7.185147 9.512438 9.084229 8.637275 3.804900 4.955697 3.432878 9.242075 8.759840 9.690425 11.051943 11.391177 3.116618 2.552640 13.128316 12.003547 12.320821 1.789785 1.791828 0.000000 0.2058485 0.1438205 0.1056045 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= 311 311 313 314 314 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 22578 NPrTT= 116094 LenC2= 18965 LenP2D= 57615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.91D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 311 311 311 311 311 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1428.18171871171 -1428.37655584087 -0.194837129153 -1428.51734396041 -0.140788119545 -1427.36324277437 1.154101186035 -1428.65858416167 -1.295341387297 -1428.74790836955 -0.089324207882 -1428.76628231543 -0.018373945875 -1428.76706584238 -0.000783526948 -1428.76711545039 -0.000049608010 -1428.76713552945 -0.000020079067 -1428.76703859152 0.000096937934 -1428.76704300155 -0.000004410030 -1428.76704004480 0.000002956748 -1428.76704389679 -0.000003851987 -1428.76704402774 -0.000000130948 -1428.76704402964 -0.000000001907 -1428.76704403004 -0.000000000393 -1428.76704403011 -0.000000000073 -1428.76704403016 -0.000000000052 -1428.76704403 19 1.424281191129e+03 -9.242417831403e+03 3.443227879500e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 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. -7.19939515e-03 8.93557184e-01 2.95900584e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 9 9 9 8 8 8 8 7 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 1 1 1 1 1 1 0.000701556 -0.043096388 -0.003564883 -0.040684105 0.018237592 -0.019325300 0.041624850 0.017973300 -0.020723099 0.001426497 -0.004920892 0.019198778 -0.001260597 -0.004649723 0.019232779 0.032693920 -0.006847356 -0.045638196 -0.032465105 -0.007403394 -0.045691070 -0.000684189 0.023440684 0.010443344 -0.000895567 0.018135446 -0.012650976 -0.020158138 0.004739600 0.002113242 0.020744357 0.005441798 0.001718306 -0.000019194 0.011054804 -0.012752906 0.011283857 -0.003080435 -0.000096185 -0.010627265 -0.003726991 0.000619571 -0.001113051 -0.014026262 0.000294084 0.000025303 -0.001099936 0.014192502 -0.043193736 0.022138354 0.023940695 0.042988397 0.022658160 0.023819349 -0.000961179 -0.001187237 -0.001609811 0.001097831 -0.001402706 -0.001669529 -0.000057434 -0.015031554 0.002424132 -0.000278020 0.000675717 0.030196974 -0.000043664 0.004995233 0.009141933 0.000123589 -0.009845297 0.005511416 0.028464587 -0.019272259 0.001006820 -0.028508008 -0.019304119 0.001044811 -0.005543444 0.001372749 0.006742676 0.005489018 0.001339165 0.006720134 -0.000063379 -0.009389818 -0.003986065 -0.000006294 0.004727131 0.001587534 -0.000022657 0.006620235 -0.003434206 0.000612393 0.003299234 0.007303368 0.002232814 -0.003659530 -0.001499607 0.000769642 0.007088807 -0.003500488 -0.002364715 -0.003665788 -0.001497842 -0.000672405 0.003341271 0.007301053 -0.000754558 0.007020820 -0.003532105 -0.000013079 -0.004301469 -0.004061530 -0.000010272 0.000911549 0.006732894 0.000030794 -0.005356393 0.003437208 0.003857257 0.003828709 -0.006412575 0.000222796 -0.001665720 -0.007754934 -0.000180234 -0.001769753 -0.007791607 -0.003811665 0.003690614 -0.006441006 0.005772413 -0.002979653 -0.001520356 0.002604031 0.004292680 0.004530184 -0.003412824 -0.005383220 0.001417911 -0.005716011 -0.003008203 -0.001521748 0.003402719 -0.005314352 0.001467919 -0.002647834 0.004364794 0.004536406 0.045691070 0.013614480 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1428.82177078270 -1428.82177890424 -0.000008121537 -1428.82177880380 0.000000100443 -1428.82177892873 -0.000000124934 -1428.82177893388 -0.000000005155 -1428.82177893765 -0.000000003767 -1428.82177893777 -0.000000000120 -1428.82177893779 -0.000000000020 -1428.82177894 8 1.422114299460e+03 -9.004778429056e+03 3.326507535522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 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. (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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0.81421 0.74988 0.59620 0.72892 0.89519 0.94971 0.02090 0.10375 0.18184 1.17444 0.81421 0.74988 0.59620 0.73080 0.89287 0.95015 0.02043 0.10450 0.18155 1.17422 0.81436 0.72569 0.68383 0.88733 0.90282 0.92826 0.15756 0.18286 0.22217 1.17422 0.81436 0.72569 0.68382 0.88648 0.90396 0.92799 0.15625 0.18451 0.22183 0.50847 0.16446 0.49745 0.21230 0.51783 0.24532 0.50408 0.23028 0.50347 0.23166 0.51319 0.29654 0.50408 0.23018 0.51319 0.29653 0.50349 0.23173 0.51360 0.22392 0.51611 0.25825 0.51550 0.25110 0.51284 0.25699 0.51248 0.25592 0.51245 0.25576 0.51288 0.25713 0.50744 0.27624 0.50923 0.26746 0.50926 0.26805 0.50744 0.27623 0.50926 0.26797 0.50922 0.26752 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 43 44 45 46 47 48 49 50 F F F O O O O N 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 H H H H H H -0.172689 -0.151425 -0.172580 -0.303504 -0.303443 -0.247874 -0.247977 -0.453080 -0.404021 0.096548 0.096329 0.447888 0.211208 0.211246 0.112456 -0.368733 0.135871 0.135862 -0.759843 -0.759873 -0.312532 0.229124 -0.244684 -0.251508 -0.215032 -0.215022 -0.679104 -0.679109 0.327070 0.290250 0.236850 0.265635 0.264870 0.190271 0.265747 0.190281 0.264781 0.262481 0.225635 0.233401 0.230169 0.231596 0.231793 0.229988 0.216325 0.223308 0.222691 0.216336 0.222770 0.223256 0.00000 -2.01585872e-02 3.28401598e+00 1.91068845e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0512 8.3471 4.8565 9.6573 -136.7467 -157.1012 -156.1228 0.1390 -0.0310 -6.0952 13.2435 -7.1110 -6.1325 0.1390 -0.0310 -6.0952 -1.9759 209.4295 -108.5503 -0.3335 75.2246 -72.0520 -0.0926 42.8625 21.4095 -0.6959 -6573.0919 -4417.1538 -1571.8927 -1.8487 7.1632 -14.5259 -79.3536 10.9055 -59.7115 -2127.8727 -1573.5033 -976.5174 0.8899 4.3490 -4.4558 0 -1428.8217789 7.698E-9 1.037E-5 9.8462287,-5.2868345,-4.5593942,0.1033451,-0.02308,-4.5316527 C01 [X(C20H22F3N1O4)] -0.0201586 3.284016 1.9106884 @ 0.000022989 0.000015073 0.000006186 -0.000015787 0.000015060 -0.000019877 -0.000007741 -0.000005359 0.000000433 -0.000014881 -0.000000126 -0.000002745 -0.000016922 0.000014663 0.000000743 0.000007629 0.000007389 0.000003324 -0.000009354 0.000020930 0.000004239 -0.000032780 0.000020391 0.000019641 0.000002633 -0.000020280 -0.000000056 -0.000016035 0.000005446 -0.000008452 -0.000007219 -0.000007990 -0.000016636 0.000000878 -0.000017517 0.000000958 0.000026259 -0.000003661 -0.000015489 -0.000002963 0.000020852 0.000007509 -0.000013045 0.000039138 0.000002863 0.000002487 -0.000004450 0.000008291 0.000013341 -0.000013821 0.000002418 0.000027062 -0.000039561 -0.000001664 0.000011634 0.000002291 0.000001733 -0.000000640 -0.000013850 0.000002640 -0.000001229 -0.000005866 0.000007979 0.000012785 -0.000034345 0.000025738 -0.000001407 0.000015075 0.000003369 0.000004377 -0.000009052 -0.000003255 0.000010535 -0.000004648 -0.000003266 0.000004447 -0.000001672 0.000006642 -0.000005142 -0.000001015 0.000006309 -0.000003358 0.000000623 -0.000005425 0.000001000 0.000009076 0.000003074 -0.000000831 -0.000003151 -0.000005517 -0.000000079 0.000003922 -0.000005818 0.000001959 0.000004771 -0.000000805 -0.000000209 0.000001979 -0.000004488 -0.000002389 -0.000004222 -0.000004398 -0.000000943 0.000001785 -0.000002459 -0.000000821 0.000003921 -0.000005953 0.000000835 -0.000000998 -0.000005273 0.000001577 -0.000000761 0.000003902 -0.000000941 0.000000289 0.000001075 0.000000375 0.000003955 0.000005135 0.000004686 -0.000001483 0.000001258 -0.000001396 0.000001208 0.000000713 -0.000002713 -0.000001578 -0.000001910 0.000000088 -0.000000998 -0.000001247 0.000000986 -0.000000922 -0.000003072 -0.000002224 -0.000001530 -0.000002635 0.000000482 0.000000080 -0.000004747 -0.000002322 -0.000002643 0.000001758 0.000003212 -0.000001086 -0.000001755 0.000001116 -0.000005333 -0.000000987 375.2135095999997 AuxInfo=1/0/N:27,28,19,20,25,26,23,24,16,21,13,14,12,15,10,11,9,17,18,22,1,2,3,8,6,7,4,5/E:(1,2)(3,4)(5,6)(11,12)(15,16)(18,19)(21,22,23)(25,26)(27,28)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,25.1,26.1/rA:50FFFOOO1O1NCC3C3C3C3C3C3C3C3C3CCC3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s8s10;s8s11;s12;s12;s4s6s10;s5s7s11;s13;s14;s15;s1s2s3s15;s16;s21s23;s4;s5;s25;s26;s9;s8;s16;s19;s19;s19;s20;s20;s20;s21;s23;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000168089 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H22F3NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 375.2135095999997 0 1 AuxInfo=1/0/N:27,28,19,20,25,26,23,24,16,21,13,14,12,15,10,11,9,17,18,22,1,2,3,8,6,7,4,5/E:(1,2)(3,4)(5,6)(11,12)(15,16)(18,19)(21,22,23)(25,26)(27,28)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,25.1,26.1/rA:50FFFOOO1O1NCC3C3C3C3C3C3C3C3C3CCC3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s8s10;s8s11;s12;s12;s4s6s10;s5s7s11;s13;s14;s15;s1s2s3s15;s16;s21s23;s4;s5;s25;s26;s9;s8;s16;s19;s19;s19;s20;s20;s20;s21;s23;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5605.inp" -scrdir="/scratch/" chk=000168089-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 000168089 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 19 19 19 16 16 16 16 14 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 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1 1 1 0 0 0 0 2 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 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 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| 0.000317 0.000055 0.093968 0.024391 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.845417e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2827.3347508898 324 760 324 104 104 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 50 50 50 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 0 0 0 0 0 0 0 0 375.2135095999997 AuxInfo=1/0/N:27,28,19,20,25,26,23,24,16,21,13,14,12,15,10,11,9,17,18,22,1,2,3,8,6,7,4,5/E:(1,2)(3,4)(5,6)(11,12)(15,16)(18,19)(21,22,23)(25,26)(27,28)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,25.1,26.1/rA:50FFFOOO1O1NCC3C3C3C3C3C3C3C3C3CCC3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s8s10;s8s11;s12;s12;s4s6s10;s5s7s11;s13;s14;s15;s1s2s3s15;s16;s21s23;s4;s5;s25;s26;s9;s8;s16;s19;s19;s19;s20;s20;s20;s21;s23;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.254553 0.000000 2.259640 2.254513 0.000000 6.927988 5.173102 5.592818 0.000000 5.597981 5.175962 6.929786 7.391000 0.000000 4.721207 3.011157 3.314988 2.329200 6.509769 0.000000 3.321045 3.013210 4.724417 6.508987 2.329172 4.998906 0.000000 7.068828 5.753647 7.066551 4.268795 4.268966 4.804369 4.804278 0.000000 4.277329 2.946927 4.275902 3.802611 3.802438 2.802005 2.801747 2.871475 0.000000 5.537055 3.948164 4.986644 2.436738 4.982523 2.408937 4.309923 2.396319 1.541122 0.000000 4.990234 3.949426 5.537041 4.982386 2.436685 4.310377 2.408933 2.396275 1.541130 2.555445 0.000000 3.605485 3.050561 3.604393 4.383457 4.381935 3.068942 3.069581 3.856317 1.549416 2.533967 2.533804 0.000000 6.778181 5.254511 6.347589 2.868573 5.160067 3.676953 5.095166 1.403180 2.555695 1.382130 2.875867 3.531574 0.000000 6.351096 5.255425 6.777413 5.159920 2.868632 5.095535 3.676960 1.403243 2.555721 2.875959 1.382081 3.531456 2.489062 0.000000 2.422947 2.508195 2.422827 5.116747 5.115933 3.274280 3.275768 5.251040 2.646779 3.670643 3.670902 1.422210 4.837336 4.837510 0.000000 4.711232 4.461572 4.710100 4.792100 4.788570 4.026239 4.026354 3.765110 2.527734 3.059972 3.059044 1.420365 3.611789 3.611021 2.430505 0.000000 5.569655 3.836978 4.440338 1.410748 6.239128 1.261045 5.154478 3.786301 2.518850 1.472420 3.865051 3.109657 2.529866 4.340416 3.809725 3.784654 0.000000 4.445413 3.839241 5.571478 6.238852 1.410629 5.154980 1.261064 3.786357 2.518759 3.864990 1.472468 3.109341 4.340349 2.529920 3.810089 3.783244 4.997288 0.000000 8.121197 6.510604 7.415438 2.739029 6.577134 4.407954 6.603822 2.443792 4.003223 2.600622 4.373199 4.850440 1.515313 3.786438 6.096766 4.761623 3.147442 5.837898 0.000000 7.420024 6.512094 8.121191 6.576896 2.739280 6.604288 4.408213 2.443856 4.003297 4.373315 2.600664 4.850308 3.786441 1.515342 6.097075 4.760508 5.837986 3.147652 4.837527 0.000000 2.867010 3.732055 2.867951 6.052318 6.049892 4.330158 4.331132 6.256038 3.929073 4.818176 4.817943 2.463973 5.874957 5.874745 1.421883 2.791346 4.881131 4.880605 7.034088 7.033779 0.000000 1.431982 1.397143 1.431914 5.513997 5.516226 3.300417 3.303763 6.100258 3.245093 4.300125 4.301445 2.629983 5.609460 5.610426 1.514006 3.878349 4.176879 4.179317 6.866403 6.867988 2.445270 0.000000 4.964639 5.252682 4.964066 5.781348 5.776885 4.927384 4.927558 5.073128 3.854215 4.372949 4.371950 2.478662 4.915455 4.914575 2.833739 1.407568 4.864021 4.862332 5.913363 5.911955 2.431365 4.337742 0.000000 4.193861 4.958105 4.194236 6.352728 6.348661 5.057767 5.058157 6.195471 4.410099 5.113520 5.112757 2.864844 5.919667 5.919002 2.464854 2.435950 5.337016 5.335593 6.967714 6.966638 1.406219 3.774138 1.412704 0.000000 7.373130 5.652736 5.665112 1.494013 8.662515 2.703261 7.519595 5.759302 4.962999 3.785553 6.285116 5.349755 4.360781 6.598100 5.770827 5.841027 2.446143 7.430236 4.119824 8.038993 6.579261 5.948932 6.642149 6.983996 0.000000 5.671216 5.656156 7.376394 8.662463 1.494048 7.520462 2.703431 5.759500 4.962920 6.285259 3.785614 5.348547 6.598249 4.360890 5.770357 5.837839 7.430519 2.446170 8.039209 4.120096 6.576998 5.951934 6.637838 6.979945 9.850708 0.000000 8.884700 7.154821 7.164396 2.426285 9.805075 4.201004 8.870356 6.448720 6.211567 4.858615 7.403354 6.649055 5.071160 7.490650 7.186058 6.951575 3.728619 8.655759 4.364573 8.838513 7.930202 7.456680 7.718437 8.183084 1.525850 11.073194 0.000000 7.168959 7.159162 8.886796 9.805932 2.426385 8.871835 4.201016 6.449082 6.211335 7.403903 4.858582 6.645294 7.491241 5.071267 7.182802 6.943976 8.656718 3.728545 8.839447 4.364795 7.923414 7.458517 7.708016 8.172955 11.074271 1.525822 12.212261 0.000000 3.782595 2.059904 3.781950 4.018606 4.018528 2.580475 2.578863 3.715446 1.098743 2.154022 2.153749 2.159330 3.311964 3.311803 2.725172 3.426063 2.668152 2.667508 4.671571 4.671401 4.137816 2.761402 4.632034 4.919045 4.979414 4.979227 6.330908 6.331930 0.000000 8.070358 6.768354 8.067926 4.854026 4.854225 5.699543 5.699488 1.020163 3.891065 3.304118 3.304061 4.812229 2.079565 2.079590 6.222509 4.550497 4.600665 4.600727 2.526456 2.526464 7.161820 7.114474 5.767391 6.982502 6.341703 6.341924 6.831900 6.832319 4.723120 0.000000 5.653024 5.151232 5.651592 4.677387 4.673306 4.415085 4.414660 2.941040 2.666971 2.863873 2.862491 2.166460 2.981783 2.980505 3.420557 1.095836 3.856370 3.854479 4.052726 4.050903 3.887178 4.782697 2.165716 3.426236 5.899064 5.895367 6.847488 6.839515 3.728988 3.601709 0.000000 8.231614 6.739443 7.309161 2.469792 7.271738 4.325226 7.095788 3.226170 4.367798 2.922694 4.971560 4.910799 2.170827 4.524042 6.065611 4.675346 3.120648 6.431878 1.100998 5.641909 6.841604 6.922197 5.646623 6.672668 3.686969 8.714458 3.807692 9.580250 5.073521 3.353937 4.041648 0.000000 8.441338 6.620141 7.610077 2.536798 7.069708 4.414307 6.994665 3.158482 4.425008 2.970834 4.886559 5.440539 2.169526 4.401010 6.586459 5.578470 3.198294 6.298069 1.102348 5.450786 7.624958 7.149254 6.770593 7.715785 3.762652 8.496591 3.871309 9.325339 4.870751 3.259317 4.979212 1.759728 0.000000 8.931687 7.398365 8.385516 3.832749 6.744856 5.474039 7.127145 2.488203 4.716634 3.479214 4.770098 5.559631 2.171549 3.884380 6.888356 5.294341 4.218554 6.214666 1.106097 4.624165 7.780422 7.742711 6.410351 7.586677 5.173882 8.235495 5.257745 8.862518 5.463273 2.111958 4.420663 1.796210 1.794681 0.000000 7.314420 6.741264 8.232221 7.271789 2.468975 7.095952 4.326072 3.226187 4.367819 4.971611 2.922714 4.910558 4.523993 2.170799 6.065949 4.673791 6.431899 3.120916 5.641865 1.100985 6.841121 6.924189 5.644630 6.671134 8.714446 3.686623 9.580444 3.804576 5.073253 3.353915 4.039192 6.329413 6.354557 5.440846 0.000000 8.389671 7.399428 8.930908 6.744497 3.832997 7.127358 5.474257 2.488139 4.716596 4.770088 3.479161 5.559426 3.884257 2.171501 6.888494 5.293354 6.214587 4.218720 4.624051 1.106094 7.780076 7.743841 6.409109 7.585711 8.235144 5.174191 8.861592 5.257988 5.463074 2.111849 4.419091 5.440753 5.269513 4.167197 1.796220 0.000000 7.615158 6.622158 8.442100 7.069173 2.538396 6.995729 4.414309 3.158594 4.425286 4.886828 2.971088 5.440591 4.401100 2.169671 6.587022 5.577469 6.298362 3.198698 5.450816 1.102359 7.624816 7.151340 6.769249 7.714781 8.496197 3.763807 9.322940 3.875122 4.870766 3.259299 4.977530 6.354639 5.890624 5.269589 1.759771 1.794627 0.000000 2.637310 3.972345 2.639513 6.796901 6.794894 4.894103 4.895283 7.290100 4.816593 5.732324 5.732253 3.448838 6.866637 6.866550 2.175342 3.885905 5.635635 5.635389 8.012922 8.012816 1.094579 2.577030 3.424217 2.167635 7.147467 7.145619 8.532503 8.526189 4.840736 8.216236 4.981741 7.798690 8.540361 8.803553 7.798482 8.803371 8.540456 0.000000 6.020377 6.332862 6.019696 6.357814 6.352562 5.811179 5.811142 5.401945 4.702689 5.050583 5.049362 3.464853 5.350204 5.349070 3.929505 2.175354 5.604686 5.602648 6.185452 6.183546 3.429107 5.433030 1.095843 2.182112 7.246695 7.241502 8.175048 8.162680 5.577607 5.939959 2.493948 5.843827 7.135818 6.538744 5.841130 6.537063 7.133931 4.336063 0.000000 4.856573 5.889038 4.857385 7.265744 7.261084 6.005254 6.005502 7.195787 5.504807 6.168103 6.167215 3.959660 6.932619 6.931822 3.453470 3.434853 6.325392 6.323716 7.907470 7.906132 2.171546 4.616124 2.186023 1.094877 7.798146 7.793328 8.945015 8.933154 5.997811 7.935575 4.338763 7.532781 8.682009 8.496197 7.530882 8.495009 8.680699 2.495131 2.527316 0.000000 7.181302 5.313000 5.460320 2.120242 8.697434 2.652969 7.426005 6.160818 5.091344 4.083766 6.424538 5.613469 4.809238 6.862032 5.900663 6.334851 2.704332 7.444036 4.733976 8.305126 6.822157 5.799899 7.201055 7.424266 1.105017 9.800332 2.200248 11.064870 4.868866 6.805674 6.473050 4.507877 4.225060 5.801357 9.013623 8.588787 8.634497 7.296899 7.915537 8.273397 0.000000 6.985772 5.525023 5.118514 2.120871 8.854284 2.614081 7.537777 6.173984 5.060562 4.067130 6.487986 5.122369 4.801606 6.924167 5.352751 5.555825 2.681753 7.560420 4.717619 8.404036 5.968831 5.578115 6.155441 6.349355 1.104948 9.985831 2.201016 11.266968 5.107941 6.819598 5.768430 4.135799 4.572960 5.771514 8.966263 8.659009 8.933990 6.458296 6.760785 7.072301 1.785799 0.000000 5.118344 5.521620 6.983192 8.851064 2.120906 7.533366 2.609594 6.174346 5.057166 6.485331 4.065653 5.118177 6.922998 4.802202 5.347975 5.551645 7.556784 2.679400 8.403194 4.720718 5.962952 5.575176 6.150475 6.343347 9.981831 1.104924 11.263340 2.201039 5.102807 6.820922 5.764912 8.965151 8.932524 8.659345 4.140090 5.775084 4.576334 6.452170 6.756135 7.065858 9.967222 9.994818 0.000000 5.474070 5.322610 7.192131 8.699728 2.120197 7.431609 2.657896 6.160708 5.094700 6.427091 4.085445 5.617503 6.863103 4.808862 5.906874 6.336570 7.447627 2.706816 8.305779 4.731465 6.827247 5.810020 7.202579 7.427166 9.803370 1.105032 11.065292 2.200153 4.872525 6.804635 6.473027 9.014927 8.635023 8.588672 4.505328 5.798501 4.221623 7.302965 7.915779 8.275845 9.629281 9.975884 1.785791 0.000000 9.400848 7.718212 7.518642 3.397654 10.754904 4.826620 9.680491 7.528287 7.099237 5.827096 8.363881 7.452258 6.141250 8.531088 7.836128 7.802548 4.582424 9.560156 5.469887 9.902947 8.507020 7.992175 8.476390 8.813778 2.164820 11.977530 1.105360 13.163690 7.129444 7.933240 7.787929 4.887919 4.953069 6.353708 10.632820 9.953608 10.369119 9.004241 8.949197 9.512417 2.546016 2.548472 12.135181 11.923088 0.000000 9.366211 7.478735 7.784153 2.683336 9.792254 4.648409 9.031922 6.324476 6.398546 4.981988 7.448527 7.065224 5.011289 7.414664 7.720309 7.409846 4.023761 8.726284 4.157581 8.679127 8.593796 7.948747 8.314225 8.873285 2.181311 11.088626 1.103930 12.156891 6.489572 6.614810 7.193977 3.814469 3.433154 4.960771 9.512704 8.637580 9.080997 9.245311 8.772982 9.701094 2.552098 3.116553 11.384781 11.047822 1.789830 0.000000 9.217661 7.632420 7.547784 2.686049 9.935317 4.627255 9.126643 6.341076 6.376528 4.971159 7.506496 6.682582 5.007513 7.475875 7.310194 6.756215 4.010557 8.828854 4.142878 8.777818 7.932366 7.788869 7.426095 7.994126 2.181132 11.256279 1.103955 12.344821 6.673482 6.633156 6.568045 3.369105 3.858244 4.929865 9.471327 8.711546 9.370732 8.597496 7.745852 8.697254 3.115945 2.551299 11.411707 11.354791 1.789834 1.791831 0.000000 7.523668 7.722438 9.403742 10.755459 3.397704 9.681781 4.826627 7.528591 7.098994 8.364267 5.827057 7.449123 8.531527 6.141343 7.833499 7.796026 9.560887 4.582337 9.903674 5.470136 8.501096 7.994428 8.467251 8.804765 11.978272 2.164745 13.163249 1.105363 7.130046 7.933611 7.781050 10.632656 10.370981 9.954383 4.885890 6.354022 4.955842 8.998709 8.938258 9.501677 11.921765 12.139111 2.549075 2.545210 14.088719 13.125669 13.327023 0.000000 7.546670 7.632723 9.214097 9.935281 2.687150 9.125085 4.624904 6.343202 6.374504 7.506120 4.970899 6.675172 7.476974 5.009498 7.301997 6.744786 8.828054 4.009612 8.779788 4.147892 7.919539 7.785635 7.410465 7.977807 11.255782 2.181184 12.344691 1.103944 6.672462 6.636447 6.557418 9.471277 9.374449 8.714479 3.370190 4.935501 3.868622 8.584589 7.728263 8.678561 11.352798 11.412191 2.550838 3.115935 13.326772 12.320706 12.378898 1.789812 0.000000 7.792955 7.487884 9.372537 9.795163 2.682705 9.037236 4.650877 6.323467 6.400256 7.450659 4.982365 7.063159 7.415427 5.009763 7.719824 7.402487 8.729908 4.024736 8.679960 4.153154 8.589475 7.954614 8.303986 8.864469 11.092587 2.181372 12.158462 1.103953 6.494008 6.612761 7.185147 9.512438 9.084229 8.637275 3.804900 4.955696 3.432877 9.242075 8.759840 9.690424 11.051943 11.391177 3.116618 2.552641 13.128316 12.003547 12.320822 1.789785 1.791828 0.000000 C20H22F3NO4 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 0 0 0 0 0 0 0 0 375.2135095999997 AuxInfo=1/0/N:27,28,19,20,25,26,23,24,16,21,13,14,12,15,10,11,9,17,18,22,1,2,3,8,6,7,4,5/E:(1,2)(3,4)(5,6)(11,12)(15,16)(18,19)(21,22,23)(25,26)(27,28)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,25.1,26.1/rA:50FFFOOO1O1NCC3C3C3C3C3C3C3C3C3CCC3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s8s10;s8s11;s12;s12;s4s6s10;s5s7s11;s13;s14;s15;s1s2s3s15;s16;s21s23;s4;s5;s25;s26;s9;s8;s16;s19;s19;s19;s20;s20;s20;s21;s23;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2058485 0.1438205 0.1056045 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= 22578 NPrTT= 116094 LenC2= 18965 LenP2D= 57615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.91D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 311 311 311 311 311 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1428.23386367772 -1428.40147049482 -0.167606817103 -1428.43269934626 -0.031228851436 -1427.67022748474 0.762471861519 -1428.77659371254 -1.106366227804 -1428.81179046910 -0.035196756554 -1428.82106848596 -0.009278016863 -1428.82167659562 -0.000608109661 -1428.82171712279 -0.000040527164 -1428.82173489147 -0.000017768682 -1428.82175296975 -0.000018078284 -1428.82175756069 -0.000004590937 -1428.82175607397 0.000001486720 -1428.82175781740 -0.000001743436 -1428.82175788156 -0.000000064159 -1428.82175788436 -0.000000002792 -1428.82175788469 -0.000000000334 -1428.82175788472 -0.000000000031 -1428.82175788464 0.000000000076 -1428.82175788 19 1.422114505971e+03 -9.004778684056e+03 3.326507669310e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 939524096 MDV= 939308035 LenX= 939308035 LenY= 939202618 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523268 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= 720000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 6.32D+02 1.44D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 3.77D+02 3.86D+00. 150 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 1.36D+00 1.01D-01. 150 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 6.60D-04 2.11D-03. 105 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 1.40D-07 3.26D-05. 21 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 2.60D-11 3.63D-07. 3 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 4.38D-15 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 9.76D-15 Solved reduced A of dimension 729 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.131 0.012 270.812 0.024 -6.889 193.138 407.026 -0.046 585.093 0.076 -70.867 371.483 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10472.100S Sat Sep 9 15:24:43 2017 -24.27606 -24.26427 -24.26425 -18.79334 -18.79331 -18.74159 -18.74158 -14.06157 -10.12215 -10.01427 -10.01425 -9.97690 -9.97689 -9.94963 -9.94960 -9.92794 -9.92460 -9.92150 -9.92149 -9.92040 -9.91330 -9.91329 -9.91097 -9.91043 -9.90848 -9.90599 -9.89495 -9.89493 -1.15492 -1.08120 -1.06845 -0.99101 -0.99082 -0.91268 -0.91233 -0.90963 -0.79128 -0.75761 -0.75219 -0.70554 -0.70080 -0.69927 -0.68258 -0.66915 -0.65813 -0.62154 -0.59915 -0.59395 -0.59243 -0.55953 -0.54794 -0.54589 -0.53465 -0.49936 -0.48758 -0.48180 -0.48085 -0.47861 -0.47785 -0.44884 -0.44021 -0.43495 -0.42847 -0.42606 -0.41203 -0.40765 -0.40725 -0.39799 -0.38941 -0.38801 -0.38708 -0.37566 -0.37192 -0.36731 -0.36326 -0.36054 -0.35860 -0.35573 -0.35531 -0.35164 -0.34892 -0.34777 -0.34120 -0.33512 -0.33280 -0.33207 -0.32397 -0.31853 -0.31581 -0.31319 -0.30958 -0.30702 -0.30541 -0.29372 -0.29038 -0.28952 -0.24754 -0.24410 -0.24187 -0.23148 -0.22224 -0.21515 -0.21141 -0.18478 -0.09200 -0.05076 -0.04400 -0.03910 0.02836 0.03612 0.03931 0.05714 0.06099 0.06317 0.06344 0.07579 0.07726 0.08205 0.09278 0.09294 0.09976 0.10534 0.11121 0.11428 0.12235 0.13189 0.13450 0.13680 0.13965 0.14939 0.15315 0.15596 0.15933 0.16061 0.16353 0.16569 0.16893 0.17360 0.17522 0.17916 0.18745 0.19162 0.19323 0.19492 0.19567 0.20087 0.20323 0.21448 0.21910 0.22624 0.23039 0.23342 0.23753 0.23905 0.24867 0.25409 0.25666 0.26168 0.26563 0.26966 0.27492 0.27680 0.28069 0.28664 0.28866 0.28968 0.29531 0.30028 0.30786 0.30792 0.31179 0.32561 0.32840 0.33451 0.33519 0.34833 0.35117 0.36067 0.36261 0.36973 0.37487 0.38103 0.38734 0.39042 0.39228 0.39682 0.40549 0.40837 0.41523 0.41614 0.43427 0.43618 0.44306 0.44998 0.45627 0.45638 0.46623 0.47053 0.48179 0.48485 0.50163 0.50496 0.50527 0.51817 0.52075 0.53248 0.54697 0.55499 0.55920 0.56505 0.56967 0.58850 0.58861 0.59614 0.62492 0.63509 0.66661 0.67300 0.68570 0.68633 0.70415 0.73597 0.76012 0.76298 0.76992 0.78019 0.78581 0.79066 0.80038 0.80666 0.82426 0.83034 0.84896 0.84983 0.86448 0.86617 0.86832 0.89020 0.89422 0.91086 0.91357 0.92751 0.94416 0.94653 0.95190 0.96716 0.96849 0.97715 0.98129 1.00482 1.00781 1.03336 1.04873 1.05152 1.05603 1.06004 1.06104 1.07193 1.07455 1.07924 1.08193 1.08556 1.09652 1.09723 1.10701 1.11486 1.12615 1.13072 1.14554 1.15213 1.15570 1.15582 1.18829 1.19135 1.20699 1.22783 1.23065 1.27139 1.27248 1.27662 1.29082 1.32377 1.33776 1.37378 1.37544 1.38474 1.44074 1.48828 1.56604 1.74289 1.77170 1.78375 1.78653 1.87916 1.97820 2.24334 22.26872 22.40768 22.43145 22.44585 22.50273 22.50458 22.57748 22.58825 22.59552 22.59954 22.61877 22.61996 22.62660 22.63975 22.68426 22.71480 22.73068 22.73257 22.76712 22.80166 31.49851 41.54321 41.54885 41.58623 41.58814 52.95929 53.00340 53.10350 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 43 44 45 46 47 48 49 50 F F F O O O O N 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 H H H H H H -0.172680 -0.151410 -0.172575 -0.303522 -0.303460 -0.247910 -0.247998 -0.453044 -0.403878 0.096606 0.096407 0.448011 0.211123 0.211182 0.112225 -0.368583 0.135892 0.135886 -0.759790 -0.759819 -0.312617 0.229048 -0.244690 -0.251536 -0.214992 -0.214995 -0.679055 -0.679056 0.326963 0.290268 0.236874 0.265632 0.264879 0.190263 0.265738 0.190272 0.264781 0.262494 0.225638 0.233391 0.230148 0.231568 0.231770 0.229968 0.216313 0.223288 0.222673 0.216322 0.222751 0.223235 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 27 28 F F F O O O O N C C C C C C C C C C C C C C C C C C C C -0.172680 -0.151410 -0.172575 -0.303522 -0.303460 -0.247910 -0.247998 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