Gaussian 09 GINC-KIMIK2030 CBGUSER 000227136 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 360.3228999999997 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,13,16,18,17,19,11,12,9,10,14,15,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,21,22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:45SSO1O1O1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s7;s8s9;s7;s8;s11s12;s1;s2;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20092.inp" -scrdir="/scratch/" chk=000227136.chk nprocshared=4 mem=7500MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227136 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 32 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 1 2 2 2 2 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 3 4 7 14 5 6 8 15 9 11 10 12 10 26 27 28 29 13 30 31 13 32 33 34 35 16 18 17 19 20 36 21 37 22 38 23 39 24 40 25 41 24 42 25 43 44 45 1.4475 1.4475 1.712 1.7654 1.4453 1.4454 1.7135 1.7643 1.4899 1.4873 1.493 1.4939 1.5229 1.0968 1.0935 1.0962 1.094 1.528 1.0946 1.0924 1.5272 1.0947 1.0959 1.0978 1.0969 1.3853 1.3853 1.3859 1.3859 1.3948 1.0853 1.3948 1.0855 1.3949 1.0856 1.3948 1.0855 1.3947 1.0862 1.3947 1.086 1.395 1.086 1.395 1.0862 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 5 5 5 6 6 8 1 1 9 2 2 10 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 13 13 30 8 8 8 13 13 32 11 11 11 12 12 34 1 1 16 2 2 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 4 7 14 7 14 14 6 8 15 8 15 15 9 11 11 10 12 12 10 26 27 26 27 27 9 28 29 28 29 29 13 30 31 30 31 31 13 32 33 32 33 33 12 34 35 34 35 35 16 18 18 17 19 19 20 36 36 21 37 37 22 38 38 23 39 39 24 40 40 25 41 41 24 42 42 25 43 43 22 44 44 23 45 45 120.9869 109.074 107.7821 108.9729 107.9178 100.0738 121.2884 108.8241 107.955 108.7153 108.0781 99.8605 115.3914 116.6088 116.5668 115.836 115.6034 112.3187 114.371 107.5592 110.4712 107.9125 108.2608 108.0677 110.6237 110.3678 111.892 110.7476 107.55 105.5215 109.1097 111.6999 110.5813 112.5376 105.6518 107.0781 111.2001 110.3918 110.5978 106.7456 110.1287 107.6443 114.3877 109.581 108.6308 109.3472 107.845 106.7602 119.3029 119.3083 121.3888 119.3503 119.3406 121.3091 119.3074 122.1659 118.5201 119.3479 121.94 118.7121 119.3027 121.9184 118.7788 119.3365 121.9942 118.6687 119.9978 120.009 119.9928 120.0024 120.0072 119.9904 119.9912 120.0127 119.9961 120.005 120.016 119.9789 120.012 119.9988 119.9892 119.9991 120.0013 119.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3 3 4 4 14 14 3 3 4 4 7 7 5 5 6 6 15 15 5 5 6 6 8 8 1 1 1 11 11 11 1 1 1 9 9 9 2 2 2 12 12 12 2 2 2 10 10 10 7 7 7 26 26 26 27 27 27 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 1 1 18 18 1 1 16 16 2 2 19 19 2 2 17 17 14 14 36 36 15 15 37 37 14 14 38 38 15 15 39 39 16 16 40 40 17 17 41 41 18 18 42 42 19 19 43 43 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 7 7 7 7 7 7 14 14 14 14 14 14 8 8 8 8 8 8 15 15 15 15 15 15 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 9 11 9 11 9 11 16 18 16 18 16 18 10 12 10 12 10 12 17 19 17 19 17 19 10 26 27 10 26 27 13 30 31 13 30 31 9 28 29 9 28 29 13 32 33 13 32 33 8 28 29 8 28 29 8 28 29 12 34 35 12 34 35 12 34 35 11 34 35 11 34 35 11 34 35 20 36 20 36 22 38 22 38 21 37 21 37 23 39 23 39 24 40 24 40 25 41 25 41 24 42 24 42 25 43 25 43 22 44 22 44 23 45 23 45 20 44 20 44 21 45 21 45 -30.6112 -172.936 -164.6322 53.043 82.32 -60.0047 -156.0675 23.942 -23.8511 156.1584 90.0078 -89.9827 172.635 -52.9461 38.6226 173.0415 -74.4212 59.9977 -156.3817 23.626 -23.5332 156.4745 90.003 -89.9893 -177.8351 62.3301 -55.4031 -35.494 -155.3289 86.938 -128.5082 106.43 -12.7171 89.6129 -35.4489 -154.596 -128.5635 108.516 -8.6657 95.5649 -27.3556 -144.5373 147.8364 29.5496 -89.4736 -76.1835 165.5297 46.5065 -46.3041 76.3954 -168.7743 73.3329 -163.9676 -49.1373 -169.9312 -47.2317 67.5986 -76.2379 46.9469 163.237 48.3343 171.5191 -72.1909 164.8518 -71.9634 44.3267 57.4631 -65.8477 178.4237 177.9264 54.6155 -61.1131 -65.4967 171.1924 55.4638 -179.9721 0.9716 0.0183 -179.0381 179.9803 -0.0528 -0.0101 179.9569 -179.9737 0.08 0.0185 -179.9278 179.9811 -0.2872 -0.011 179.7207 -0.0184 -179.7984 179.0725 -0.7075 -0.0145 179.9995 179.9335 -0.0525 0.002 179.9936 -179.966 0.0257 -0.0004 179.9446 -179.7411 0.2039 0.0107 -179.9422 179.7907 -0.1621 0.0034 -179.9888 179.9894 -0.0027 -0.0024 179.9504 -179.994 -0.0412 0.0041 179.9962 -179.9408 0.0513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 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= 19701 NPrTT= 98486 LenC2= 16397 LenP2D= 49697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 8.92D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00364 0.00537 0.00699 0.00829 0.00872 0.01056 0.01106 0.01386 0.01737 0.01744 0.01779 0.02155 0.02157 0.02158 0.02158 0.02158 0.02159 0.02160 0.02167 0.02181 0.02184 0.02210 0.02230 0.02232 0.02241 0.02264 0.02313 0.02576 0.03160 0.04054 0.04768 0.04919 0.05161 0.05502 0.05609 0.06019 0.06214 0.07501 0.07650 0.08445 0.08663 0.08894 0.09073 0.09308 0.09601 0.09701 0.10352 0.10530 0.10907 0.12153 0.12684 0.12732 0.13951 0.14277 0.15096 0.15169 0.15879 0.15982 0.15990 0.15998 0.15999 0.16000 0.16002 0.16002 0.16048 0.16053 0.16274 0.17078 0.18935 0.19631 0.20402 0.21536 0.21983 0.21996 0.22002 0.22009 0.22166 0.23547 0.24228 0.24846 0.25079 0.25187 0.27689 0.28138 0.28868 0.28899 0.29757 0.31398 0.32236 0.32480 0.33943 0.33980 0.34088 0.34151 0.34161 0.34278 0.34328 0.34379 0.34489 0.34735 0.35241 0.35258 0.35263 0.35268 0.35273 0.35293 0.35334 0.35341 0.35346 0.35372 0.35629 0.42496 0.42534 0.42782 0.42883 0.43723 0.46487 0.46489 0.46513 0.47107 0.47405 0.47875 0.48052 0.54200 0.59320 0.96583 0.97128 0.97957 RFO step: Lambda=-1.35588522D-07. 1 2 3 0.00178501 0.00000113 0.00000000 0.00000052 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3.09319 3.08462 3.68298 3.56240 3.06931 3.07664 3.58122 3.59335 2.82704 2.81959 2.80289 2.80149 2.92134 2.09603 2.09089 2.10330 2.08955 2.92316 2.09759 2.09510 2.92037 2.08690 2.11105 2.08851 2.09327 2.65360 2.65256 2.65535 2.65537 2.67184 2.06767 2.67283 2.06924 2.67395 2.06950 2.67315 2.06913 2.67591 2.06910 2.67490 2.06916 2.67302 2.06892 2.67479 2.06913 2.06996 2.06984 2.11087 1.95660 1.87133 1.83294 1.90543 1.75367 2.15637 1.83316 1.86853 1.83220 1.86801 1.89384 1.86595 1.90352 2.07790 1.94534 1.93937 2.05366 1.96350 1.96967 1.86200 1.88163 1.89467 1.88998 1.91866 1.97792 1.86409 1.93107 1.87104 1.89666 2.07172 1.84805 1.84681 1.91303 1.92020 1.85068 1.92285 1.86738 1.95989 1.91481 1.89911 1.89931 1.98968 1.93999 1.87415 1.91917 1.86762 1.86714 2.06690 2.04881 2.16686 2.05962 2.06032 2.16309 2.04963 2.10797 2.12550 2.05239 2.10227 2.12790 2.05079 2.09824 2.13395 2.05228 2.10202 2.12829 2.09775 2.08797 2.09746 2.09687 2.08857 2.09769 2.09650 2.08780 2.09887 2.09687 2.08852 2.09774 2.10474 2.08899 2.08942 2.10473 2.08906 2.08931 -0.51950 1.74855 -2.84299 -0.57494 1.46287 -2.55227 -2.93453 0.17106 -0.61910 2.48649 1.30216 -1.87544 3.03985 -0.91568 0.74258 3.07025 -1.24985 1.07782 -2.72775 0.39600 -0.38350 2.74025 1.58529 -1.57415 2.94007 0.80614 -1.26738 0.77556 -1.35837 2.85130 -1.65406 2.47164 0.51199 0.49200 -1.66548 2.65805 -2.59500 1.51728 -0.57067 1.41874 -0.75216 -2.84011 2.88168 0.80113 -1.28165 -1.12929 3.07334 0.99055 -1.53128 0.66649 2.73196 0.65165 2.84942 -1.36830 2.69538 -1.39003 0.67544 -1.37945 0.80146 2.83815 0.74561 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-0.00024 -0.00071 -0.00023 0.00036 0.00033 0.00034 0.00031 0.00040 0.00037 0.00023 0.00020 0.00019 0.00030 0.00027 0.00026 0.00043 0.00054 0.00050 0.00026 0.00037 0.00033 0.00050 0.00047 0.00051 -0.00014 -0.00018 -0.00013 -0.00031 -0.00033 -0.00032 0.00035 0.00032 0.00034 -0.00048 -0.00055 -0.00046 -0.00047 -0.00054 -0.00045 -0.00040 -0.00047 -0.00037 -0.00054 -0.00064 -0.00059 -0.00064 -0.00074 -0.00070 -0.00060 -0.00070 -0.00065 0.00010 0.00020 0.00016 0.00014 0.00023 0.00020 0.00018 0.00027 0.00024 -0.00001 -0.00004 0.00001 -0.00003 0.00001 0.00005 0.00000 0.00003 -0.00008 -0.00010 -0.00005 -0.00006 0.00006 -0.00006 0.00003 -0.00009 -0.00002 -0.00006 0.00002 -0.00002 0.00003 0.00003 0.00005 0.00005 0.00002 -0.00002 -0.00002 -0.00006 0.00001 -0.00001 0.00013 0.00011 0.00003 -0.00001 0.00007 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00004 -0.00002 -0.00003 -0.00001 -0.00001 0.00019 -0.00013 -0.00065 0.00006 0.00006 -0.00005 -0.00061 0.00016 -0.00002 0.00037 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0.00001 0.00002 -0.00002 0.00000 -0.00030 -0.00032 -0.00014 -0.00016 -0.00039 -0.00041 -0.00181 -0.00178 -0.00184 -0.00181 -0.00163 -0.00160 -0.00049 0.00023 -0.00058 0.00014 -0.00055 0.00017 0.00064 0.00063 0.00066 0.00065 0.00070 0.00069 -0.00040 -0.00030 -0.00021 -0.00056 -0.00047 -0.00038 0.00095 0.00109 0.00093 0.00115 0.00129 0.00113 0.00091 0.00080 0.00092 0.00003 -0.00008 0.00003 -0.00043 -0.00047 -0.00044 0.00046 0.00042 0.00046 -0.00023 -0.00026 -0.00024 -0.00040 -0.00043 -0.00041 -0.00039 -0.00042 -0.00040 -0.00090 -0.00112 -0.00109 -0.00107 -0.00129 -0.00126 -0.00091 -0.00112 -0.00110 -0.00014 0.00011 0.00007 -0.00013 0.00012 0.00008 -0.00005 0.00019 0.00016 0.00004 -0.00003 0.00000 -0.00006 -0.00004 0.00006 0.00000 0.00010 -0.00005 -0.00010 -0.00004 -0.00009 0.00001 -0.00006 0.00000 -0.00007 -0.00003 -0.00005 0.00004 0.00002 0.00003 0.00003 0.00008 0.00008 0.00002 0.00000 -0.00008 -0.00010 0.00004 0.00001 0.00011 0.00008 0.00005 -0.00001 0.00007 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00005 0.00001 -0.00002 0.00004 -0.00004 -0.00004 -0.00001 -0.00001 3.09337 3.08449 3.68234 3.56246 3.06937 3.07658 3.58061 3.59351 2.82702 2.81997 2.80287 2.80148 2.92134 2.09606 2.09084 2.10328 2.08952 2.92319 2.09756 2.09502 2.92036 2.08690 2.11102 2.08853 2.09321 2.65359 2.65252 2.65530 2.65534 2.67183 2.06766 2.67283 2.06922 2.67394 2.06949 2.67314 2.06911 2.67590 2.06909 2.67488 2.06916 2.67300 2.06892 2.67478 2.06913 2.06995 2.06983 2.11080 1.95641 1.87126 1.83304 1.90558 1.75380 2.15650 1.83307 1.86843 1.83220 1.86791 1.89404 1.86612 1.90362 2.07773 1.94567 1.93967 2.05377 1.96344 1.96956 1.86208 1.88166 1.89481 1.88992 1.91861 1.97784 1.86412 1.93123 1.87106 1.89660 2.07137 1.84809 1.84697 1.91309 1.92027 1.85076 1.92286 1.86736 1.95980 1.91485 1.89914 1.89933 1.98955 1.93991 1.87432 1.91914 1.86774 1.86712 2.06697 2.04873 2.16687 2.05963 2.06022 2.16319 2.04963 2.10801 2.12546 2.05232 2.10226 2.12798 2.05078 2.09818 2.13402 2.05223 2.10202 2.12833 2.09775 2.08799 2.09745 2.09688 2.08857 2.09767 2.09651 2.08778 2.09888 2.09686 2.08854 2.09774 2.10474 2.08899 2.08943 2.10475 2.08904 2.08931 -0.51980 1.74823 -2.84313 -0.57509 1.46248 -2.55267 -2.93634 0.16928 -0.62094 2.48468 1.30053 -1.87704 3.03936 -0.91544 0.74200 3.07039 -1.25040 1.07798 -2.72711 0.39664 -0.38284 2.74090 1.58599 -1.57345 2.93967 0.80583 -1.26760 0.77500 -1.35883 2.85092 -1.65311 2.47273 0.51293 0.49315 -1.66419 2.65919 -2.59409 1.51808 -0.56975 1.41877 -0.75225 -2.84008 2.88126 0.80066 -1.28209 -1.12883 3.07376 0.99101 -1.53151 0.66623 2.73172 0.65125 2.84899 -1.36871 2.69499 -1.39045 0.67504 -1.38035 0.80034 2.83706 0.74454 2.92524 -1.32123 2.77324 -1.32926 0.70746 1.25667 -0.93503 -2.95699 -2.97509 1.11640 -0.90556 -0.89890 -3.09060 1.17063 3.11732 -0.01012 0.01433 -3.11311 -3.11804 0.00220 -0.01467 3.10557 3.13748 0.03318 0.01487 -3.08942 -3.13845 -0.03347 -0.01585 3.08913 -0.00346 -3.14074 3.12383 -0.01345 -0.00194 -3.13224 3.10176 -0.02853 0.00413 3.13957 -3.11564 0.01980 0.00391 3.13470 -3.10049 0.03031 -0.00622 -3.13919 3.13104 -0.00193 -0.00917 -3.13655 3.12107 -0.00631 0.00587 3.13884 -3.12953 0.00343 0.00816 3.13553 -3.12258 0.00479 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000018 0.007578 0.001785 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.972275e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 2 2 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 3 4 7 14 5 6 8 15 9 11 10 12 10 26 27 28 29 13 30 31 13 32 33 34 35 16 18 17 19 20 36 21 37 22 38 23 39 24 40 25 41 24 42 25 43 44 45 1.6368 1.6323 1.9489 1.8851 1.6242 1.6281 1.8951 1.9015 1.496 1.4921 1.4832 1.4825 1.5459 1.1092 1.1065 1.113 1.1057 1.5469 1.11 1.1087 1.5454 1.1043 1.1171 1.1052 1.1077 1.4042 1.4037 1.4052 1.4052 1.4139 1.0942 1.4144 1.095 1.415 1.0951 1.4146 1.0949 1.416 1.0949 1.4155 1.095 1.4145 1.0948 1.4154 1.0949 1.0954 1.0953 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 7 5 5 5 6 6 8 1 1 9 2 2 10 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 13 13 30 8 8 8 13 13 32 11 11 11 12 12 34 1 1 16 2 2 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 4 7 14 7 14 14 6 8 15 8 15 15 9 11 11 10 12 12 10 26 27 26 27 27 9 28 29 28 29 29 13 30 31 30 31 31 13 32 33 32 33 33 12 34 35 34 35 35 16 18 18 17 19 19 20 36 36 21 37 37 22 38 38 23 39 39 24 40 40 25 41 41 24 42 42 25 43 43 22 44 44 23 45 45 120.9441 112.105 107.2191 105.0199 109.1728 100.4781 123.5511 105.0323 107.0588 104.9773 107.0292 108.5089 106.9109 109.0638 119.055 111.4599 111.1175 117.6662 112.5004 112.8538 106.6845 107.8097 108.5567 108.2879 109.9314 113.3264 106.8048 110.642 107.2028 108.6707 118.7009 105.8856 105.8146 109.6088 110.0193 106.0364 110.1712 106.9928 112.2935 109.7103 108.8107 108.8223 114.0005 111.1534 107.3809 109.9605 107.0065 106.9793 118.4246 117.3881 124.1522 118.0075 118.0479 123.936 117.435 120.7779 121.7819 117.5934 120.451 121.9196 117.5014 120.2202 122.2664 117.5867 120.4369 121.9419 120.1922 119.6319 120.1754 120.142 119.666 120.1887 120.1205 119.6219 120.2566 120.1419 119.6633 120.1919 120.5928 119.6905 119.7148 120.5923 119.6943 119.7084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 3 3 4 4 14 14 3 3 4 4 7 7 5 5 6 6 15 15 5 5 6 6 8 8 1 1 1 11 11 11 1 1 1 9 9 9 2 2 2 12 12 12 2 2 2 10 10 10 7 7 7 26 26 26 27 27 27 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 1 1 18 18 1 1 16 16 2 2 19 19 2 2 17 17 14 14 36 36 15 15 37 37 14 14 38 38 15 15 39 39 16 16 40 40 17 17 41 41 18 18 42 42 19 19 43 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 7 7 7 7 7 7 14 14 14 14 14 14 8 8 8 8 8 8 15 15 15 15 15 15 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 9 11 9 11 9 11 16 18 16 18 16 18 10 12 10 12 10 12 17 19 17 19 17 19 10 26 27 10 26 27 13 30 31 13 30 31 9 28 29 9 28 29 13 32 33 13 32 33 8 28 29 8 28 29 8 28 29 12 34 35 12 34 35 12 34 35 11 34 35 11 34 35 11 34 35 20 36 20 36 22 38 22 38 21 37 21 37 23 39 23 39 24 40 24 40 25 41 25 41 24 42 24 42 25 43 25 43 22 44 22 44 23 45 23 45 20 44 20 44 21 45 21 -29.765 100.1848 -162.8914 -32.9415 83.816 -146.2341 -168.1363 9.8007 -35.4719 142.4652 74.6081 -107.4548 174.1703 -52.4643 42.5469 175.9122 -71.6111 61.7543 -156.2885 22.6893 -21.9729 157.0049 90.8302 -90.192 168.4534 46.1881 -72.6157 44.4366 -77.8287 163.3674 -94.7706 141.6145 29.335 28.1896 -95.4252 152.2953 -148.6825 86.9338 -32.6968 81.288 -43.0957 -162.7263 165.1084 45.9013 -73.4333 -64.7037 176.0892 56.7545 -87.7357 38.1871 156.5298 37.3366 163.2595 -78.3979 154.4341 -79.6431 38.6996 -79.0368 45.92 162.614 42.7205 167.6773 -75.6287 158.9467 -76.0965 40.5975 72.0097 -53.5795 -169.4273 -170.4525 63.9582 -51.8895 -51.4999 -177.0892 67.0631 178.6075 -0.5779 0.8209 -178.3645 -178.6482 0.1226 -0.8405 177.9303 179.7668 1.907 0.8541 -177.0056 -179.8207 -1.9142 -0.9084 176.998 -0.1967 -179.9484 178.98 -0.7717 -0.1131 -179.4658 177.7131 -1.6395 0.2353 179.8844 -178.5086 1.1405 0.2219 179.6047 -177.651 1.7319 -0.3592 -179.8615 179.3911 -0.1111 -0.5259 -179.7114 178.8233 -0.3622 0.3392 179.8413 -179.3077 0.1944 0.4697 179.6551 -178.9099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 360.3228999999997 AuxInfo=1/0/N:24,25,20,22,21,23,13,16,18,17,19,11,12,9,10,14,15,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,21,22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:45SSO1O1O1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s7;s8s9;s7;s8;s11s12;s1;s2;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.035626 0.000000 1.447485 6.239204 0.000000 1.447461 6.692444 2.519470 0.000000 6.619577 1.445270 6.900828 7.003424 0.000000 6.221971 1.445383 6.096355 7.072837 2.519470 0.000000 1.712005 4.483006 2.577946 2.576323 5.147449 4.852661 0.000000 4.522749 1.713539 4.966499 5.186826 2.573556 2.571914 2.875542 0.000000 2.708918 3.854559 2.913427 3.898597 4.861057 3.887778 1.489896 2.479896 0.000000 4.091515 2.719373 4.412011 5.099132 3.915976 2.966926 2.532101 1.492980 1.522894 0.000000 2.724701 4.716664 3.921704 3.093341 5.264323 5.443408 1.487311 3.012176 2.532587 2.904633 0.000000 4.808926 2.716722 5.621465 5.176899 3.073863 3.914001 3.158919 1.493944 3.326633 2.480908 2.567988 0.000000 3.842689 3.988272 4.918913 3.915778 4.194445 5.026344 2.456641 2.492882 3.298130 3.134403 1.528050 1.527229 0.000000 1.765443 7.031335 2.602471 2.604666 7.801863 7.228090 2.665540 5.415684 3.358813 4.632019 3.114232 5.532761 4.582543 0.000000 7.115327 1.764303 7.468139 7.829632 2.602630 2.604717 5.442608 2.661659 4.734103 3.268297 5.321470 3.094657 4.607102 7.784821 0.000000 2.725782 7.770639 3.837876 2.942414 8.440435 8.169702 3.438725 6.077881 4.374449 5.433766 3.302461 5.857830 4.719126 1.385320 8.379900 0.000000 7.535597 2.725844 7.770781 8.442226 3.839244 2.944127 5.916784 3.435223 4.936283 3.455343 5.891176 4.044817 5.484469 7.994119 1.385850 8.659984 0.000000 2.725845 7.397387 2.939787 3.839942 8.356118 7.373758 3.438526 5.896294 3.562050 4.820615 4.058198 6.236127 5.545115 1.385308 8.054610 2.416048 8.032199 0.000000 7.851059 2.725748 8.388547 8.383656 2.941454 3.841182 6.148614 3.434989 5.701743 4.265221 5.730671 3.274281 4.764746 8.493075 1.385893 8.902903 2.416075 8.904646 0.000000 4.023959 8.772481 4.972504 4.320050 9.539690 9.150431 4.628238 7.088518 5.343103 6.288615 4.358889 6.820756 5.787108 2.399255 9.186746 1.394847 9.322721 2.789823 9.687262 0.000000 8.620125 4.023977 8.944235 9.519572 4.974467 4.322271 6.988216 4.623813 6.052842 4.564713 6.767698 4.939162 6.370369 8.889664 2.400195 9.437563 1.394832 8.879153 2.789839 9.954238 0.000000 4.024057 8.443800 4.317319 4.974983 9.465331 8.447572 4.628207 6.933612 4.701331 5.767247 4.956191 7.148429 6.478459 2.399270 8.891205 2.789767 8.742841 1.394942 9.689043 2.416022 9.426672 0.000000 8.897264 4.023849 9.485904 9.467743 4.319422 4.976722 7.185605 4.623642 6.691778 5.204726 6.628535 4.330857 5.762478 9.340961 2.400104 9.661035 2.789627 9.675561 1.394845 10.296531 2.415917 10.310344 0.000000 4.535681 9.078173 5.165224 5.167886 10.009004 9.275710 5.120273 7.470841 5.480111 6.435380 5.082077 7.410435 6.583253 2.770238 9.423992 2.415756 9.361342 2.416015 10.057368 1.394658 9.949130 1.394955 10.606718 0.000000 9.246339 4.535750 9.736419 9.990313 5.167645 5.170263 7.559608 5.115515 6.844210 5.330229 7.100566 5.059032 6.491979 9.523654 2.771447 9.911514 2.415823 9.663805 2.416127 10.423043 1.394687 10.187965 1.394987 10.555515 0.000000 2.917372 3.842385 2.625927 4.093827 4.787549 3.566655 2.099740 2.810469 1.096848 2.133022 3.401708 3.936462 3.971876 3.902093 5.010734 5.065407 5.227785 4.023005 6.089863 6.104259 6.465743 5.271583 7.180685 6.190880 7.343144 0.000000 2.904439 4.720807 3.002932 4.258942 5.842787 4.621437 2.134265 3.406885 1.093492 2.135073 3.018689 4.151647 4.079843 2.995691 5.371002 4.083235 5.326930 2.814404 6.372470 4.836927 6.313553 3.826888 7.217554 4.730953 7.191592 1.772784 0.000000 4.488339 3.363372 5.015772 5.464250 4.535281 3.792311 2.935802 2.137716 2.168778 1.096188 2.836269 2.530971 3.183216 4.657760 3.380233 5.259994 3.409713 4.810715 4.189342 5.931834 4.244298 5.537511 4.892703 6.056808 4.916315 3.041827 2.400706 0.000000 4.831232 2.706232 4.870903 5.954939 4.088545 2.464987 3.434540 2.154989 2.126252 1.094049 3.977405 3.364250 4.193965 5.340334 3.151690 6.265933 2.993071 5.290108 4.376622 7.046178 4.161861 6.194682 5.245645 7.014619 5.157498 2.355750 2.482084 1.743681 0.000000 3.365609 4.908968 4.472400 3.954143 5.652230 5.602800 2.148048 3.244087 2.673441 2.786010 1.094592 2.781060 2.194365 3.245080 5.183091 3.354065 5.549036 3.928142 5.594934 4.112937 6.266955 4.593261 6.307710 4.673296 6.616102 3.720408 2.851397 2.324059 3.791829 0.000000 2.700852 5.729078 4.097624 2.639835 6.144058 6.481746 2.132542 4.045454 3.423954 3.983064 1.092398 3.447446 2.104509 2.903265 6.348868 2.696910 6.954750 4.085009 6.651835 3.803531 7.783424 4.886888 7.514093 4.771739 8.039214 4.218074 3.780913 3.873620 5.043060 1.758914 0.000000 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2.154886 2.148632 1.107709 6.088141 5.509593 6.580279 6.471006 7.055669 5.465077 7.952260 7.286295 8.347553 6.417115 8.735554 7.256822 4.131986 5.176960 4.238581 5.162137 2.593433 2.371877 2.422676 2.517585 1.778619 0.000000 2.950138 8.381798 4.469411 2.839112 9.403423 8.637981 3.415737 6.632838 4.553910 5.659990 4.140943 6.606279 5.614331 2.177495 8.819063 1.094166 8.827290 3.462712 9.469155 2.196780 9.496054 3.940742 10.089529 3.455704 10.096286 5.196638 4.363720 5.423547 6.330674 4.307999 3.768791 7.616231 6.635494 5.838364 6.101657 0.000000 7.703202 2.946445 8.014058 8.752818 4.399537 2.629963 5.922873 3.859045 4.995570 3.546974 6.152326 4.764885 6.033696 8.093056 2.175552 8.518063 1.094994 8.355941 3.461307 9.170671 2.199384 9.022081 3.940188 9.402707 3.456616 5.513536 5.147996 3.346956 3.000882 5.760232 7.245257 5.211168 4.507269 6.497521 6.818754 8.575992 0.000000 2.914347 7.607349 2.523506 4.307535 8.536311 7.261293 4.019784 6.123485 3.808827 5.265912 5.357680 6.827037 6.076468 2.171876 8.809246 3.459613 8.896406 1.095131 9.821015 3.939635 10.023847 2.203643 10.845388 3.458444 10.932420 3.646668 3.240819 5.821162 5.399287 6.092149 5.488066 7.613950 7.431459 5.598956 6.962941 4.345642 8.294173 0.000000 8.292196 2.947169 8.528971 8.780146 2.637392 4.407364 6.608427 3.848576 6.208966 4.884078 5.867095 3.463893 4.915903 9.504023 2.175361 9.996118 3.461149 10.139078 1.094936 11.091493 3.940157 11.220138 2.199720 11.655239 3.456767 6.375917 7.042864 4.816670 5.198715 5.547249 6.756953 3.005081 3.135426 5.494848 5.045599 9.701718 4.346148 9.955535 0.000000 5.010788 10.072306 6.224111 5.211436 11.294607 10.005229 5.481161 8.501191 6.225821 7.273770 6.469005 8.741275 7.939254 3.406294 10.418902 2.174563 10.132796 3.940140 11.234435 1.094918 10.708557 3.449570 11.746775 2.182349 11.494213 6.911126 5.625447 6.991396 7.656901 6.511528 6.254589 9.799813 8.719249 8.128760 8.534515 2.531642 9.698460 5.034468 11.631922 0.000000 9.460932 5.021367 10.065757 10.267095 6.191799 5.086739 7.556382 5.866315 6.981837 5.554065 7.553732 6.318596 7.589057 9.749126 3.409272 9.865197 2.175429 10.193799 3.941021 10.420873 1.094953 10.729987 3.450097 10.833164 2.182037 7.685766 7.124843 4.931569 5.273441 6.840418 8.554009 6.739150 5.656221 8.301656 8.154479 9.746384 2.535534 10.324794 5.034842 10.718896 0.000000 4.996332 9.438795 5.018563 6.144899 10.585889 8.842795 5.881445 8.112750 5.705726 6.973001 7.314231 8.913973 8.278732 3.407105 10.411827 3.941771 10.192887 2.175380 11.535037 3.450275 11.179213 1.094828 12.404430 2.181764 12.236433 5.838222 4.806946 7.305946 6.906136 7.813295 7.426244 9.802920 9.343978 7.964692 9.177319 5.035497 9.448695 2.540979 11.847757 4.353378 11.246370 0.000000 9.945227 5.022074 10.479558 10.288129 5.091738 6.197666 8.103832 5.858586 7.895703 6.490329 7.320672 5.402431 6.731280 10.948601 3.409320 11.166044 3.940974 11.700779 2.175539 12.145920 3.450124 12.635538 1.094938 12.838163 2.182006 8.326050 8.595264 6.026530 6.771326 6.659215 8.141427 5.220206 4.633909 7.540001 6.737698 10.749260 5.034897 11.702058 2.536000 12.495695 4.353235 13.327313 0.000000 5.753203 10.516149 6.417999 6.469715 11.792002 10.082260 6.429717 9.106735 6.671004 7.810580 7.734006 9.697461 9.015618 3.868454 11.116831 3.442620 10.743085 3.442017 12.148345 2.177507 11.481404 2.176393 12.794253 1.095374 12.478902 7.149794 5.792111 7.789246 7.890033 7.964770 7.706422 10.712892 9.868658 8.971781 9.800464 4.361208 10.085102 4.366096 12.572549 2.508952 11.420049 2.509123 13.668074 0.000000 10.440529 5.772930 11.125521 10.942749 6.437766 6.438363 8.495618 6.628730 8.198385 6.741027 8.045374 6.556541 7.863247 11.043167 3.871432 11.096722 3.442221 11.710880 3.442428 11.834838 2.177014 12.407851 2.177115 12.461490 1.095311 8.846974 8.615393 6.061377 6.786428 7.226148 8.935713 6.728879 5.695385 8.716421 8.107735 10.759524 4.362824 11.846287 4.363187 12.071459 2.508691 13.050658 2.508910 13.141610 0.000000 0.3628897 0.0836701 0.0798537 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= 288 291 291 291 291 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 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= 19701 NPrTT= 98486 LenC2= 15829 LenP2D= 47212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.09D-03 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 285 285 285 286 287 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1863.32810041307 -1863.21773414993 0.110366263141 -1863.95629600887 -0.738561858941 -1864.01660477170 -0.060308762834 -1864.28668660818 -0.270081836480 -1864.29600659764 -0.009319989458 -1864.29756388431 -0.001557286671 -1864.29827496768 -0.000711083369 -1864.29829710638 -0.000022138703 -1864.29830131816 -0.000004211774 -1864.29823809524 0.000063222915 -1864.29824269078 -0.000004595534 -1864.29824162325 0.000001067525 -1864.29824285663 -0.000001233378 -1864.29824286704 -0.000000010408 -1864.29824286796 -0.000000000916 -1864.29824286805 -0.000000000094 -1864.29824286809 -0.000000000040 -1864.29824286810 -0.000000000007 -1864.29824287 19 1.860618906882e+03 -9.698744483955e+03 3.315186579926e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 983040000 MDV= 982847363 LenX= 982847363 LenY= 982753286 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. 3.01017112e-01 -4.58937310e+00 1.24253986e+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 16 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037510733 -0.112300402 0.018049831 -0.025142090 -0.106829982 0.051849688 -0.007341116 0.067235223 -0.169082817 -0.048807436 0.097932791 0.143876386 0.059325069 0.135378903 0.108702530 -0.016221951 0.021495603 -0.183566917 0.050300054 -0.022431829 0.005837261 -0.046079963 -0.023512533 0.016611182 -0.005695028 0.015264792 -0.001409211 -0.001045367 0.011250312 0.008809132 0.000162749 0.019337446 -0.000260536 -0.003536022 0.013574373 -0.002438451 0.004421139 -0.001079116 0.001447826 -0.017561002 -0.022257045 0.001058773 0.021163025 -0.022345410 0.003267200 -0.004548760 -0.001471368 0.017821410 -0.004065265 -0.008662886 -0.014830450 0.002824285 -0.004469633 -0.018193166 0.004881795 0.003951579 0.016500082 -0.003184329 -0.004504772 0.008931037 0.000141415 -0.008291651 -0.006392676 -0.000966514 -0.006713846 -0.007688667 0.004425967 -0.002277614 0.009059367 -0.005908896 -0.011271197 -0.000082150 0.006748271 -0.010356618 0.002668135 -0.001305717 0.003332090 -0.002014227 -0.005386590 -0.011219638 -0.006904298 0.001610487 -0.006839682 0.007430987 0.003628444 0.004507364 -0.006707474 0.001368015 -0.009294384 -0.002085513 -0.008908513 0.001534092 0.000237102 0.006459932 0.004823838 -0.001087758 0.002663279 -0.010782650 -0.000588321 -0.002824123 0.002611817 -0.002622901 0.001526074 -0.003827700 0.008141685 0.000269135 0.007517819 0.003044793 -0.002020901 0.005144171 -0.005960361 0.001063533 0.006823594 -0.004457946 -0.000382423 0.007892277 0.001153649 -0.002075757 -0.001524932 0.005427441 0.000283182 -0.003957755 -0.004628115 -0.000752452 -0.002700175 -0.005444664 0.002725874 -0.000010399 0.005334657 -0.003407285 -0.005482326 0.000111254 0.003665047 -0.005192540 0.001075208 0.183566917 0.036034457 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1864.45216374644 -1864.45223581644 -0.000072070005 -1864.45221660296 0.000019213484 -1864.45223801965 -0.000021416694 -1864.45252952118 -0.000291501521 -1864.45253024531 -0.000000724139 -1864.45252228772 0.000007957594 -1864.45253287439 -0.000010586667 -1864.45253322823 -0.000000353839 -1864.45253324348 -0.000000015256 -1864.45253324477 -0.000000001286 -1864.45253324503 -0.000000000260 -1864.45253324509 -0.000000000065 -1864.45253324505 0.000000000044 -1864.45253325 14 1.857120111966e+03 -9.408178400212e+03 3.173133110935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 983040000 MDV= 982847363 LenX= 982847363 LenY= 982753286 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74108 1.22730 0.97870 1.00420 1.14306 0.61145 1.79785 1.79627 1.79599 0.21024 0.20926 0.20823 0.69675 0.68953 0.69723 0.54940 0.44552 0.29102 0.74105 1.22734 0.97827 1.00470 1.13771 0.60211 1.79660 1.79697 1.79690 0.20978 0.20858 0.20870 0.68919 0.70542 0.70228 0.46819 0.37869 0.37234 1.13287 0.85890 0.98003 1.01597 1.21021 0.99489 1.05185 0.49417 0.37466 0.40860 1.13287 0.85889 0.97993 1.01978 1.18706 1.23234 0.83909 0.48549 0.50577 0.29718 1.13286 0.85888 0.98072 1.01709 1.15082 0.92637 1.18445 0.45147 0.33507 0.48703 1.13286 0.85889 0.97999 1.01653 1.20740 1.19594 0.85908 0.48664 0.48999 0.30564 1.15989 0.83032 0.86436 0.84926 0.84459 1.10042 0.91294 0.22079 0.42635 0.06012 1.15979 0.83043 0.85123 0.86888 0.84723 1.08987 0.95752 0.23636 0.28907 0.14676 1.17432 0.81415 0.73285 0.64578 0.85736 0.97426 0.80325 0.07205 0.21613 0.06007 1.17430 0.81417 0.73068 0.64912 0.83284 0.83977 0.96890 0.06051 0.11078 0.21224 1.17432 0.81421 0.73160 0.64123 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0.215371 0.270252 0.227086 0.287600 0.265753 0.198575 0.252582 0.216277 0.277488 0.284080 0.297006 0.286205 0.241536 0.243427 0.243672 0.243973 0.238689 0.240150 0.00000 3.79149251e-01 -3.53326748e+00 9.57069012e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9637 -8.9807 2.4326 9.3541 -148.6025 -164.6994 -165.6471 2.6947 32.7463 6.7084 11.0472 -5.0497 -5.9975 2.6947 32.7463 6.7084 29.5973 -57.5000 2.9892 1.2072 -210.0506 4.6441 -13.3209 -11.1546 7.6314 26.2907 -13542.5033 -2194.4417 -1718.1802 1.6885 928.7066 -180.3369 -90.2491 287.2304 -112.8114 -2499.6789 -2584.0192 -632.0176 -23.3782 53.0627 -1.9771 0 -1864.4525332 9.081E-9 3.859E-5 8.2133198,-3.7543623,-4.4589575,2.0034589,24.3460595,4.9875599 C01 [X(C17H20N2O4S2)] 0.3791493 -3.5332675 0.957069 @ 0.000047776 -0.000152351 0.000191912 -0.000158896 0.000019413 -0.000048600 0.000012548 0.000110959 -0.000113383 0.000013283 -0.000001068 -0.000095419 0.000007632 0.000003089 0.000002784 0.000015115 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-0.000003523 0.000008835 -0.000016048 0.000001069 0.000008408 -0.000015220 -0.000008647 0.000011894 -0.000030818 -0.000003121 0.000009011 0.000004496 -0.000002637 -0.000004092 0.000010229 0.000000479 -0.000004404 0.000004892 0.000001364 -0.000001431 -0.000011964 -0.000001221 0.000004245 0.000009256 -0.000000473 -0.000005460 0.000011425 0.000000409 -0.000005384 0.000004738 -0.000001283 0.000002164 0.000001731 0.000000226 -0.000002655 0.000011717 -0.000002369 0.000000695 0.000007071 360.3228999999997 AuxInfo=1/0/N:24,25,20,22,21,23,13,16,18,17,19,11,12,9,10,14,15,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,21,22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:45SSO1O1O1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s7;s8s9;s7;s8;s11s12;s1;s2;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000227136 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H20N2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.3228999999997 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,13,16,18,17,19,11,12,9,10,14,15,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,21,22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:45SSO1O1O1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s7;s8s9;s7;s8;s11s12;s1;s2;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4269.inp" -scrdir="/scratch/" chk=000227136-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 000227136 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 32 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000308 0.000069 0.071699 0.025791 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.354754e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2513.4726609565 306 704 306 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 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 0 360.3228999999997 AuxInfo=1/0/N:24,25,20,22,21,23,13,16,18,17,19,11,12,9,10,14,15,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,21,22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:45SSO1O1O1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s7;s8s9;s7;s8;s11s12;s1;s2;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.625149 0.000000 1.636843 6.558234 0.000000 1.632313 7.590470 2.844544 0.000000 7.367609 1.624208 7.120261 8.175305 0.000000 6.920607 1.628086 6.703555 8.142716 2.865601 0.000000 1.948950 5.075024 2.979695 2.848112 6.006933 5.502499 0.000000 4.783027 1.895101 4.859466 5.695646 2.797520 2.799432 3.253901 0.000000 2.780767 4.112360 3.095223 4.089931 5.188448 4.225933 1.496006 2.480542 0.000000 4.216863 2.801444 4.543338 5.316861 4.104663 3.057971 2.529417 1.483228 1.545908 0.000000 2.815006 4.972168 3.789606 2.986337 5.632348 5.817149 1.492064 3.151516 2.575336 2.998237 0.000000 4.879324 2.795274 5.176696 5.372587 3.139262 4.104563 3.371470 1.482484 3.246575 2.537651 2.593397 0.000000 3.727649 4.179247 4.133144 3.967716 4.456330 5.274524 2.614549 2.483145 3.032093 3.084381 1.546870 1.545393 0.000000 1.885138 7.625590 2.838993 2.870430 8.630199 7.610124 2.947621 5.919462 3.514183 4.942159 4.182683 6.269481 5.342467 0.000000 7.608983 1.901517 7.885647 8.403461 2.840041 2.842484 5.798092 3.081413 5.106031 3.582801 5.519894 3.464367 4.966177 8.468486 0.000000 2.836493 8.372554 4.120521 3.216636 9.454400 8.432876 3.521065 6.671496 4.364822 5.599387 4.563221 6.871849 5.949490 1.404223 8.950196 0.000000 7.964376 2.845984 8.351672 8.853538 4.087285 3.100146 6.101872 3.851947 5.355279 3.825560 6.064824 4.449386 5.828355 8.527241 1.405153 8.897594 0.000000 2.821094 7.940186 3.041396 4.047721 8.974379 7.656240 3.870908 6.389314 3.938088 5.376195 5.239868 6.996614 6.207079 1.403676 8.944954 2.480976 8.936046 0.000000 8.295134 2.846574 8.637906 8.868994 3.103142 4.092825 6.491277 3.846068 6.036521 4.590194 5.901328 3.699631 5.194661 9.321256 1.405160 9.735826 2.480622 9.933632 0.000000 4.147643 9.357525 5.235629 4.585373 10.548725 9.239537 4.763862 7.767534 5.397453 6.561271 5.888261 8.097921 7.282530 2.408404 9.868504 1.413878 9.648715 2.845250 10.738340 0.000000 8.969969 4.161747 9.519083 9.729382 5.219077 4.494853 7.048447 5.077162 6.487732 4.992755 6.901369 5.426157 6.772236 9.458304 2.411666 9.658236 1.414400 9.956975 2.846158 10.349326 0.000000 4.138698 8.977071 4.445945 5.198334 10.125557 8.543856 5.026795 7.529701 5.062809 6.374443 6.423348 8.204114 7.493701 2.409737 9.864440 2.846974 9.684355 1.414991 10.917086 2.458601 10.626576 0.000000 9.261699 4.162261 9.768513 9.742543 4.497419 5.223423 7.384537 5.072436 7.055248 5.594781 6.758625 4.835481 6.239489 10.173195 2.411732 10.428216 2.846109 10.853055 1.414569 11.362704 2.458943 11.750951 0.000000 4.657876 9.627910 5.363822 5.413202 10.850040 9.285560 5.390443 8.144302 5.688357 6.899682 6.692834 8.689194 7.956709 2.773081 10.288503 2.453143 10.013936 2.451898 11.285067 1.416031 10.806635 1.414500 11.983510 0.000000 9.564113 4.677631 10.162833 10.137317 5.381786 5.382715 7.628878 5.580716 7.246661 5.758734 7.208870 5.582731 6.946456 10.230480 2.776125 10.386598 2.452514 10.858546 2.452608 11.176123 1.415495 11.612616 1.415437 11.756778 0.000000 2.846297 4.111855 2.555749 4.219916 4.940742 4.191337 2.181101 2.536491 1.109172 2.160784 3.035407 3.363815 3.061719 3.848597 5.451189 4.933913 5.876618 4.067147 6.355141 5.993754 7.116726 5.310926 7.512937 6.147976 7.840587 0.000000 3.014394 4.776486 3.339935 4.476048 6.001996 4.548778 2.100649 3.385397 1.106453 2.168585 3.452030 4.290636 4.114631 3.110109 5.686751 3.954080 5.688870 3.280513 6.748975 4.762754 6.787465 4.226469 7.689777 4.873087 7.701597 1.795745 0.000000 4.547834 3.288245 5.209318 5.447891 4.644726 3.685435 2.652579 2.178566 2.200405 1.113019 2.943878 2.762752 3.337409 5.120599 3.457191 5.503580 3.495350 5.731004 4.366458 6.421084 4.433252 6.616054 5.141611 6.919266 5.164387 3.081193 2.652963 0.000000 4.928330 2.705578 5.061439 6.193728 4.181371 2.358622 3.418248 2.090681 2.150258 1.105740 4.080526 3.421262 4.116594 5.402623 3.563204 6.117502 3.561750 5.584334 4.792992 6.914836 4.824457 6.453016 5.785268 7.060257 5.793812 2.583793 2.331840 1.802621 0.000000 3.678704 4.994853 4.801331 3.755886 5.777271 5.900672 2.089261 3.371933 3.078408 3.089569 1.109999 2.722044 2.185716 4.731852 5.147778 4.849610 5.573623 5.842888 5.448925 6.075956 6.228485 6.888792 6.117233 6.984080 6.470956 3.780414 3.834783 2.634343 4.159364 0.000000 2.648351 6.031749 3.790197 2.211819 6.572443 6.894091 2.087359 4.201876 3.416478 4.070430 1.108681 3.514423 2.190019 4.097410 6.576776 4.347601 7.138113 5.294461 6.859330 5.733168 7.914436 6.475481 7.665334 6.655088 8.149896 3.766193 4.180909 4.000531 5.131308 1.772340 0.000000 5.706593 2.798612 5.798236 6.134816 2.534867 4.281647 4.375441 2.091472 4.167445 3.439332 3.530258 1.104340 2.181510 7.210000 3.574484 7.881720 4.789346 7.883448 3.548669 9.132799 5.755203 9.135301 4.781705 9.692687 5.747303 4.069795 5.220476 3.765604 4.162978 3.718933 4.316925 0.000000 5.380135 3.139217 5.944527 5.735363 3.646805 4.487430 3.674039 2.168458 3.744410 2.835322 2.771241 1.117119 2.179339 6.618368 3.145167 7.013194 4.023458 7.457091 3.194419 8.193842 4.769677 8.574386 4.100285 8.898145 4.796133 4.135204 4.687917 2.608267 3.722442 2.435910 3.674369 1.806538 0.000000 3.461619 4.368895 3.442511 3.868241 4.501437 5.300080 2.825935 2.687530 3.003769 3.361737 2.201845 2.185357 1.105192 5.201298 5.514732 6.028290 6.409874 5.901667 5.850148 7.363145 7.486585 7.262009 7.017103 7.894429 7.747539 2.640713 4.068852 3.912434 4.260615 3.104133 2.652970 2.545446 3.098870 0.000000 4.401204 4.903738 4.866134 4.249513 4.923815 6.163899 3.493053 3.409348 4.112650 4.122448 2.154886 2.148633 1.107709 6.088141 5.509593 6.580279 6.471007 7.055670 5.465077 7.952261 7.286295 8.347553 6.417116 8.735554 7.256822 4.131987 5.176960 4.238582 5.162138 2.593433 2.371877 2.422676 2.517585 1.778619 0.000000 2.950138 8.381797 4.469411 2.839113 9.403424 8.637981 3.415737 6.632839 4.553910 5.659991 4.140943 6.606281 5.614332 2.177495 8.819064 1.094165 8.827290 3.462712 9.469156 2.196779 9.496054 3.940741 10.089530 3.455704 10.096286 5.196639 4.363719 5.423548 6.330674 4.307999 3.768791 7.616231 6.635494 5.838365 6.101658 0.000000 7.703202 2.946445 8.014058 8.752818 4.399538 2.629962 5.922873 3.859045 4.995571 3.546974 6.152327 4.764885 6.033696 8.093055 2.175552 8.518063 1.094993 8.355942 3.461307 9.170671 2.199384 9.022081 3.940189 9.402707 3.456616 5.513536 5.147997 3.346956 3.000881 5.760232 7.245257 5.211169 4.507269 6.497521 6.818754 8.575993 0.000000 2.914348 7.607349 2.523507 4.307536 8.536311 7.261292 4.019784 6.123485 3.808827 5.265912 5.357679 6.827037 6.076468 2.171876 8.809246 3.459613 8.896406 1.095131 9.821015 3.939635 10.023846 2.203642 10.845388 3.458443 10.932420 3.646668 3.240818 5.821162 5.399287 6.092149 5.488066 7.613950 7.431458 5.598956 6.962941 4.345642 8.294173 0.000000 8.292196 2.947168 8.528970 8.780146 2.637392 4.407364 6.608427 3.848575 6.208966 4.884078 5.867095 3.463893 4.915903 9.504022 2.175361 9.996118 3.461149 10.139078 1.094936 11.091493 3.940156 11.220138 2.199720 11.655239 3.456766 6.375916 7.042864 4.816669 5.198714 5.547249 6.756953 3.005082 3.135426 5.494848 5.045599 9.701719 4.346148 9.955535 0.000000 5.010788 10.072306 6.224110 5.211436 11.294607 10.005229 5.481161 8.501192 6.225821 7.273770 6.469005 8.741276 7.939255 3.406294 10.418902 2.174563 10.132797 3.940140 11.234436 1.094919 10.708558 3.449570 11.746776 2.182349 11.494214 6.911126 5.625447 6.991397 7.656902 6.511528 6.254589 9.799813 8.719249 8.128761 8.534515 2.531641 9.698461 5.034469 11.631922 0.000000 9.460932 5.021367 10.065757 10.267095 6.191800 5.086739 7.556382 5.866315 6.981837 5.554066 7.553733 6.318596 7.589057 9.749125 3.409272 9.865197 2.175429 10.193799 3.941021 10.420873 1.094954 10.729987 3.450098 10.833164 2.182037 7.685765 7.124843 4.931568 5.273440 6.840418 8.554010 6.739150 5.656222 8.301656 8.154480 9.746384 2.535534 10.324794 5.034842 10.718896 0.000000 4.996332 9.438794 5.018563 6.144899 10.585888 8.842794 5.881445 8.112750 5.705726 6.973000 7.314230 8.913974 8.278732 3.407106 10.411827 3.941771 10.192887 2.175380 11.535037 3.450275 11.179213 1.094828 12.404431 2.181764 12.236433 5.838222 4.806945 7.305946 6.906136 7.813295 7.426244 9.802920 9.343978 7.964692 9.177320 5.035497 9.448695 2.540979 11.847757 4.353379 11.246370 0.000000 9.945227 5.022074 10.479558 10.288130 5.091738 6.197666 8.103832 5.858586 7.895703 6.490329 7.320672 5.402430 6.731280 10.948600 3.409320 11.166044 3.940974 11.700779 2.175539 12.145920 3.450124 12.635538 1.094938 12.838162 2.182006 8.326050 8.595264 6.026530 6.771326 6.659215 8.141428 5.220206 4.633909 7.540000 6.737698 10.749260 5.034897 11.702058 2.535999 12.495695 4.353236 13.327313 0.000000 5.753203 10.516149 6.417999 6.469715 11.792002 10.082260 6.429717 9.106736 6.671004 7.810580 7.734006 9.697461 9.015618 3.868455 11.116831 3.442620 10.743086 3.442017 12.148345 2.177507 11.481404 2.176394 12.794253 1.095374 12.478902 7.149794 5.792112 7.789246 7.890034 7.964770 7.706422 10.712892 9.868658 8.971781 9.800464 4.361208 10.085102 4.366096 12.572549 2.508952 11.420049 2.509123 13.668074 0.000000 10.440529 5.772931 11.125521 10.942749 6.437767 6.438363 8.495618 6.628731 8.198385 6.741027 8.045375 6.556541 7.863248 11.043167 3.871433 11.096722 3.442221 11.710881 3.442428 11.834838 2.177015 12.407851 2.177115 12.461489 1.095312 8.846974 8.615393 6.061376 6.786428 7.226149 8.935713 6.728880 5.695386 8.716421 8.107735 10.759524 4.362824 11.846287 4.363187 12.071459 2.508692 13.050657 2.508910 13.141610 0.000000 C17H20N2O4S2 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 0 360.3228999999997 AuxInfo=1/0/N:24,25,20,22,21,23,13,16,18,17,19,11,12,9,10,14,15,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,21,22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:45SSO1O1O1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s7;s8s9;s7;s8;s11s12;s1;s2;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3628897 0.0836701 0.0798537 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= 19701 NPrTT= 98486 LenC2= 15829 LenP2D= 47212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.09D-03 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 286 286 286 287 288 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1863.40077633877 -1862.40063248990 1.000143848875 -1863.12995337803 -0.729320888134 -1862.55168232211 0.578271055918 -1864.31766572008 -1.765983397971 -1863.95559303388 0.362072686199 -1864.38503639182 -0.429443357939 -1864.43714962844 -0.052113236612 -1864.44911468330 -0.011965054870 -1864.45179207739 -0.002677394089 -1864.45227106274 -0.000478985343 -1864.45237907456 -0.000108011820 -1864.45239527736 -0.000016202799 -1864.45249596052 -0.000100683164 -1864.45249798076 -0.000002020244 -1864.45249663879 0.000001341974 -1864.45249944796 -0.000002809173 -1864.45249987759 -0.000000429627 -1864.45249989694 -0.000000019352 -1864.45249989779 -0.000000000851 -1864.45249989809 -0.000000000298 -1864.45249989818 -0.000000000084 -1864.45249989817 0.000000000002 -1864.45249990 23 1.857120260850e+03 -9.408178727411e+03 3.173133305706e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303724 IEndB= 303724 NGot= 939524096 MDV= 939330955 LenX= 939330955 LenY= 939236878 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523336 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= 680000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 5.48D+02 8.01D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 3.25D+02 3.54D+00. 135 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 1.16D+00 1.80D-01. 135 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 7.42D-04 1.69D-03. 107 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 1.20D-07 2.02D-05. 10 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 9.42D-12 2.43D-07. 3 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 2.56D-15 4.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 660 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.584 -17.066 248.276 -29.886 1.921 229.670 492.758 -37.169 555.986 -63.549 10.272 562.121 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6897.700S Mon Jan 8 08:44:31 2018 -88.30138 -88.29214 -18.77132 -18.77053 -18.77048 -18.76826 -14.04364 -14.04218 -9.96933 -9.96756 -9.95239 -9.94669 -9.94644 -9.94577 -9.94537 -9.94297 -9.94251 -9.94238 -9.94153 -9.94132 -9.93990 -9.93786 -9.93745 -9.93709 -9.91517 -7.89264 -7.88388 -5.91270 -5.91029 -5.91007 -5.90394 -5.90203 -5.90065 -0.97987 -0.97221 -0.88799 -0.88101 -0.86568 -0.83480 -0.81634 -0.81249 -0.73188 -0.72512 -0.72257 -0.71327 -0.70875 -0.67547 -0.65145 -0.63169 -0.62410 -0.58353 -0.57937 -0.56637 -0.55887 -0.53782 -0.52301 -0.50539 -0.49895 -0.48331 -0.46662 -0.45472 -0.44561 -0.44071 -0.43943 -0.43758 -0.43574 -0.42328 -0.41889 -0.41207 -0.40742 -0.40294 -0.39703 -0.39638 -0.39408 -0.37703 -0.36765 -0.36148 -0.35791 -0.35491 -0.35149 -0.34672 -0.33983 -0.33820 -0.33539 -0.32401 -0.31866 -0.27121 -0.26417 -0.26299 -0.26265 -0.26149 -0.25721 -0.24999 -0.24690 -0.24493 -0.24323 -0.24313 -0.24048 -0.21625 -0.20804 -0.10144 -0.09559 -0.08652 -0.08330 -0.07359 -0.06773 -0.02692 -0.02499 -0.00839 -0.00641 0.00628 0.01233 0.06599 0.07114 0.07266 0.08066 0.08195 0.08942 0.09415 0.09792 0.10335 0.10600 0.10879 0.11052 0.11427 0.11554 0.12056 0.12297 0.12851 0.13652 0.13806 0.14576 0.15214 0.15740 0.16407 0.17752 0.18077 0.18992 0.19591 0.19664 0.20296 0.20752 0.21327 0.22769 0.22944 0.24059 0.24340 0.24504 0.25171 0.25621 0.26066 0.26554 0.26956 0.27931 0.29547 0.30445 0.30684 0.31199 0.31734 0.32007 0.32152 0.32780 0.33403 0.33677 0.33901 0.34252 0.34558 0.35023 0.35291 0.35591 0.36202 0.36686 0.37024 0.37509 0.37997 0.38431 0.38558 0.39197 0.39755 0.40344 0.40566 0.41796 0.42687 0.43071 0.44095 0.44395 0.44632 0.45706 0.46422 0.47181 0.47797 0.48658 0.50341 0.51832 0.53711 0.55017 0.55913 0.56721 0.56919 0.57523 0.57871 0.58818 0.59405 0.59618 0.60419 0.62161 0.62566 0.63297 0.63770 0.64627 0.66835 0.67630 0.68652 0.69052 0.69504 0.71228 0.72289 0.74386 0.75510 0.76217 0.77017 0.77973 0.80189 0.81339 0.82166 0.83275 0.84567 0.85907 0.87300 0.87907 0.88886 0.89391 0.89758 0.91117 0.92663 0.93519 0.94278 0.95451 0.96229 0.97491 0.98359 0.98981 1.00177 1.01137 1.02558 1.04218 1.05783 1.06950 1.09844 1.10074 1.11921 1.12809 1.13512 1.15338 1.16047 1.17026 1.17703 1.18858 1.21888 1.23106 1.23283 1.28600 1.30689 1.32034 1.39547 1.40469 1.44368 1.45333 1.45988 1.47591 1.51070 1.57444 1.60795 5.07315 5.08654 5.10491 5.14474 5.15869 5.17794 7.40274 7.42199 22.25348 22.25711 22.45317 22.50196 22.50259 22.52127 22.52612 22.54026 22.58279 22.60249 22.60613 22.62750 22.64309 22.64561 22.67461 22.73921 22.74326 31.46552 31.47860 41.43127 41.43916 41.44507 41.44710 191.64554 191.66865 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 S S O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.907014 0.974980 -0.522140 -0.538443 -0.524741 -0.532922 -0.269135 -0.277168 -0.350148 -0.393268 -0.441549 -0.381392 -0.364178 -0.001003 -0.054145 -0.235037 -0.243558 -0.273861 -0.239198 -0.204428 -0.215541 -0.207187 -0.219219 -0.217126 -0.215131 0.274294 0.234479 0.215334 0.270280 0.227015 0.287592 0.265742 0.198562 0.252592 0.216272 0.277479 0.284099 0.297080 0.286224 0.241553 0.243427 0.243662 0.243978 0.238692 0.240173 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 S S O O O O N N C C C C C C C C C C C C C C C C C 0.907014 0.974980 -0.522140 -0.538443 -0.524741 -0.532922 -0.269135 -0.277168 0.158625 0.092346 0.073058 0.082912 0.104686 -0.001003 -0.054145 0.042441 0.040540 0.023218 0.047025 0.037124 0.027886 0.036475 0.024759 0.021566 0.025041 0.00000 2.79371622e-01 2.96333489e+00 -2.16446253e+00 3.18584421e+02 -1.70656065e+01 2.48276489e+02 -2.98861798e+01 1.92063561e+00 2.29669893e+02 -2.7044 -0.0002 0.0008 0.0018 1.9698 8.0493 10.4775 17.5527 28.5794 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.6541 17.2120 28.5532 31.3789 38.7805 48.1079 60.1350 98.0639 123.8566 132.6226 147.7597 160.0480 162.5520 177.3578 193.7410 227.3818 232.9093 243.2102 246.5688 262.7999 271.4347 295.8257 327.3210 335.7478 373.5043 374.9384 381.1578 389.8502 403.1077 403.6679 414.0111 434.7482 444.1566 483.1325 500.5821 509.2703 561.1373 592.3190 602.8488 602.9357 651.5031 661.2633 690.1397 692.2718 727.4221 758.6398 760.4423 798.6053 800.0567 810.0896 849.3594 852.7787 862.2717 878.5328 926.6801 932.5879 933.9462 945.3334 956.0795 971.8601 978.5798 978.8208 983.0432 983.7179 995.9307 1005.7061 1006.3621 1006.9208 1009.0440 1043.7427 1050.0983 1053.9387 1067.5236 1076.5462 1077.4297 1086.6466 1136.1086 1143.9711 1173.6461 1173.6652 1176.6504 1178.1380 1193.0040 1227.0521 1274.8796 1279.7658 1300.9712 1303.4977 1315.6561 1339.2460 1343.5001 1346.8284 1364.5040 1369.0351 1382.7146 1384.2568 1434.7425 1436.8162 1441.1943 1450.6626 1453.5532 1459.2950 1464.0903 1476.7121 1478.9530 1575.9908 1578.3323 1600.8303 1604.3496 2889.4940 2930.8453 2959.1667 2972.5201 2995.0844 3011.8520 3035.3071 3042.5612 3055.9752 3067.0028 3137.6401 3137.7992 3146.7889 3148.8924 3155.5908 3157.6665 3164.0304 3167.4811 3174.4259 3176.4011 5.9321 5.3059 4.9325 5.4493 4.0930 4.8958 4.9445 4.9211 6.1070 6.7457 5.9176 7.2921 5.0331 4.6872 4.7915 3.3590 4.6478 8.4023 8.1871 5.0350 5.1568 4.5783 3.3549 3.2807 7.0771 6.3260 3.2935 5.5623 2.8480 2.8442 4.6586 7.8768 4.2352 3.9007 3.5879 5.1707 2.7523 2.5362 6.4750 6.4528 7.0357 7.0061 2.3591 2.4257 3.7300 1.4140 1.4463 14.2496 4.6513 8.8664 1.2495 1.2415 2.5694 1.4532 14.2626 1.3506 1.3591 3.7164 4.8770 1.9784 5.7802 5.2429 1.3950 1.4152 2.3578 1.3453 1.3356 4.4337 4.0080 2.0640 2.1688 2.4357 2.5261 1.5910 1.5594 2.1098 3.2955 3.6663 1.0572 1.0598 1.1259 1.1201 1.2429 1.1976 1.2546 1.1795 1.3079 1.3007 1.1662 1.3291 1.2304 1.2873 1.2388 1.2877 8.5603 8.3809 2.2193 2.2482 1.0827 2.0235 2.0338 1.0768 1.0731 1.0821 1.0799 5.7930 5.8371 6.8817 6.9400 1.0684 1.0655 1.0616 1.0581 1.0677 1.0945 1.1030 1.0949 1.0909 1.1002 1.0857 1.0859 1.0883 1.0887 1.0925 1.0929 1.0968 1.0969 1.1016 1.1012 0.0003 0.0009 0.0024 0.0032 0.0036 0.0067 0.0105 0.0279 0.0552 0.0699 0.0761 0.1101 0.0784 0.0869 0.1060 0.1023 0.1485 0.2928 0.2933 0.2049 0.2239 0.2361 0.2118 0.2179 0.5817 0.5240 0.2819 0.4981 0.2727 0.2731 0.4705 0.8772 0.4923 0.5364 0.5297 0.7901 0.5106 0.5243 1.3865 1.3821 1.7595 1.8050 0.6620 0.6849 1.1629 0.4795 0.4928 5.3545 1.7542 3.4282 0.5311 0.5319 1.1256 0.6608 7.2162 0.6921 0.6985 1.9568 2.6266 1.1010 3.2613 2.9596 0.7943 0.8069 1.3779 0.8017 0.7969 2.6486 2.4044 1.3248 1.4090 1.5941 1.6961 1.0864 1.0665 1.4678 2.5062 2.8269 0.8580 0.8602 0.9184 0.9160 1.0422 1.0624 1.2015 1.1382 1.3043 1.3021 1.1893 1.4045 1.3085 1.3758 1.3590 1.4220 9.6428 9.4619 2.6917 2.7345 1.3250 2.5089 2.5318 1.3511 1.3552 1.3903 1.3917 8.4774 8.5673 10.3904 10.5247 5.2558 5.3923 5.4773 5.5085 5.6431 5.8495 5.9872 5.9717 6.0028 6.0975 6.2976 6.2992 6.3494 6.3602 6.4099 6.4206 6.4696 6.4843 6.5406 6.5461 0.5696 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