Gaussian 09 GINC-KIMIK2101 CBGUSER 000131733 EM64L-G09RevD.01 16-Jul-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 676.9063100000005 0 1 AuxInfo=1/0/N:20,26,12,19,16,25,11,24,14,10,13,21,23,22,15,17,18,2,3,1,9,8,7,6,4,5/CRV:8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,26.1/rA:49IIIOO1O1ONNCCCC3CC3CC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s8;s1s13;s8;s9s15;s4s5s10;s8;s12;s2s13;s6s9s14;s3s17;s21s23;s7s16;s19;s10;s11;s11;s12;s12;s14;s14;s16;s16;s19;s19;s20;s20;s20;s9;s24;s25;s25;s26;s26;s26;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24361.inp" -scrdir="/scratch/" chk=000131733.chk nprocshared=8 mem=21GB #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 000131733 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 49 127 127 127 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 1 1 1 126.9004000 126.9004000 126.9004000 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 1.0078250 1.0078250 1.0078250 5 5 5 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 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 (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 1 2 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 16 17 19 19 19 20 20 20 21 23 24 25 25 26 26 26 15 21 23 18 48 18 22 25 49 14 16 19 17 22 41 11 12 18 27 13 28 29 20 30 31 15 21 22 32 33 17 25 34 35 23 26 36 37 38 39 40 24 24 42 43 44 45 46 47 2.1241 2.0967 2.0999 1.3574 0.9809 1.2246 1.2268 1.4215 0.9724 1.456 1.4648 1.4646 1.4019 1.4016 1.0184 1.54 1.5399 1.5231 1.0975 1.5103 1.0941 1.0958 1.5236 1.0971 1.0965 1.3947 1.3948 1.5189 1.0969 1.0938 1.3948 1.5204 1.0982 1.0985 1.3948 1.5193 1.0975 1.0944 1.095 1.0947 1.0935 1.3949 1.3949 1.088 1.0954 1.0925 1.0955 1.0939 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 25 14 14 16 17 17 22 11 11 11 12 12 18 10 10 10 13 13 28 10 10 10 20 20 30 11 11 15 8 8 8 22 22 32 1 1 13 8 8 8 25 25 34 9 9 15 4 4 5 8 8 8 26 26 36 12 12 12 38 38 39 2 2 13 6 6 9 3 3 17 21 21 23 7 7 7 16 16 43 19 19 19 45 45 46 4 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 48 49 16 19 19 22 41 41 12 18 27 18 27 27 13 28 29 28 29 29 20 30 31 30 31 31 15 21 21 22 32 33 32 33 33 13 17 17 25 34 35 34 35 35 15 23 23 5 10 10 26 36 37 36 37 37 38 39 40 39 40 40 13 24 24 9 14 14 17 24 24 23 42 42 16 43 44 43 44 44 45 46 47 46 47 47 111.8876 107.0959 110.6918 110.7006 110.1993 128.0347 113.3491 114.4417 110.2286 109.4691 111.2852 110.0803 107.7327 108.0036 113.2221 110.5967 110.3136 110.661 111.3391 99.9474 112.6587 110.4616 109.4285 108.8872 108.3586 106.8575 120.4566 119.5382 120.0052 109.4283 111.4287 113.7916 111.9376 103.0397 106.9541 119.8305 120.1674 120.002 110.6771 111.1963 112.044 106.8855 110.6399 105.1487 120.3624 119.6386 119.999 122.8544 112.6818 124.4546 111.1821 111.7766 110.5755 109.4715 106.4393 107.1786 109.8621 110.9145 112.2408 107.8479 107.4509 108.3641 122.4281 117.5722 119.9996 126.7225 122.6165 110.6604 122.5551 117.4441 120.0008 119.9934 119.995 120.0116 108.7507 108.4091 106.9531 110.9401 112.8568 108.765 111.9251 112.8124 109.3395 109.1664 107.1375 106.1455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 48 49 49 49 16 16 16 19 19 19 14 14 14 19 19 19 14 14 14 16 16 16 22 22 41 41 17 17 41 41 12 12 12 18 18 18 27 27 27 11 11 11 18 18 18 27 27 27 11 11 12 12 27 27 10 10 28 28 29 29 10 10 10 30 30 30 31 31 31 11 11 21 21 11 11 15 15 8 8 32 32 33 33 1 1 13 13 8 8 8 34 34 34 35 35 35 9 9 15 15 8 8 8 36 36 36 37 37 37 2 2 13 13 3 3 17 17 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 18 18 25 25 25 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 17 17 17 17 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 15 15 15 15 21 21 21 21 22 22 22 22 22 22 17 17 17 17 25 25 25 25 25 25 25 25 25 23 23 23 23 26 26 26 26 26 26 26 26 26 24 24 24 24 24 24 24 24 5 10 16 43 44 22 32 33 22 32 33 25 34 35 25 34 35 26 36 37 26 36 37 15 23 15 23 6 14 6 14 13 28 29 13 28 29 13 28 29 20 30 31 20 30 31 20 30 31 4 5 4 5 4 5 15 21 15 21 15 21 38 39 40 38 39 40 38 39 40 1 17 1 17 2 24 2 24 6 9 6 9 6 9 9 23 9 23 7 43 44 7 43 44 7 43 44 3 24 3 24 45 46 47 45 46 47 45 46 47 23 42 23 42 21 42 21 42 -0.6217 -179.5623 179.0468 58.3319 -58.791 -77.4943 46.8387 167.8621 160.0059 -75.6611 45.3623 161.7717 43.129 -74.2209 -75.4368 165.9205 48.5706 -60.0018 62.6665 -178.0136 177.2118 -60.1199 59.2 119.9913 -60.0066 -35.4965 144.5055 -0.2878 179.9985 154.9782 -24.7355 -158.4328 -33.5846 76.0424 80.3447 -154.8071 -45.1801 -38.9659 85.8823 -164.4906 179.1427 -58.8405 58.5347 -59.9999 62.0169 179.3922 57.5416 179.5583 -63.0664 -91.6939 89.3854 146.994 -31.9267 29.6206 -149.3001 89.9891 -89.9954 -34.8243 145.1911 -145.0381 34.9773 -175.3129 -56.175 65.2013 61.7852 -179.0769 -57.7005 -54.0934 65.0445 -173.5792 0.0041 -179.9897 179.9886 -0.0052 -0.079 179.9825 179.9363 -0.0021 -29.7183 150.0092 -153.7535 25.9741 91.6662 -88.6062 0.0167 -179.9853 -179.9895 0.0085 179.2662 -61.5911 60.7591 -59.5066 59.6361 -178.0138 54.4577 173.6005 -64.0494 -0.0012 179.9936 -179.9992 -0.0044 -44.8953 78.6946 -163.4437 -168.883 -45.2932 72.5685 75.5896 -160.8205 -42.9588 -179.9352 0.0605 0.0062 -179.9981 179.9921 -0.0036 -0.003 -179.9987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 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= 19900 NPrTT= 98031 LenC2= 15978 LenP2D= 48263. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 309 RedAO= T EigKep= 3.92D-04 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00215 0.00251 0.00273 0.00313 0.00374 0.00480 0.00498 0.00580 0.00783 0.01161 0.01226 0.01310 0.01507 0.01556 0.01738 0.01794 0.01999 0.02086 0.02120 0.02160 0.02177 0.02233 0.02256 0.02610 0.02732 0.03490 0.03650 0.03773 0.04283 0.04327 0.04556 0.04634 0.04833 0.04910 0.05175 0.05389 0.05531 0.05549 0.05572 0.05620 0.05629 0.05666 0.05730 0.05765 0.06142 0.06620 0.08419 0.09063 0.09490 0.09601 0.10240 0.11063 0.12289 0.12380 0.12694 0.13019 0.13259 0.13408 0.13506 0.14067 0.14077 0.15804 0.15887 0.15969 0.15991 0.15999 0.16002 0.16009 0.16027 0.16049 0.16307 0.17009 0.17733 0.19336 0.20560 0.20807 0.21479 0.21770 0.22067 0.22276 0.23088 0.23404 0.24033 0.24539 0.24843 0.24925 0.24996 0.25011 0.25226 0.25346 0.26302 0.27167 0.28532 0.28838 0.29847 0.29996 0.30293 0.30442 0.30728 0.31467 0.32184 0.33527 0.33832 0.33907 0.33995 0.34005 0.34052 0.34069 0.34121 0.34121 0.34202 0.34242 0.34271 0.34316 0.34352 0.34413 0.34443 0.34572 0.34626 0.34728 0.35049 0.36159 0.36639 0.38224 0.39308 0.42833 0.43391 0.44623 0.44972 0.45043 0.45428 0.46407 0.47443 0.47994 0.50978 0.52141 0.52925 0.56812 0.90819 0.93017 RFO step: Lambda=-1.71411191D-08. 1 2 0.00060324 0.00000024 0.00000013 0.00000004 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 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 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 4.09851 4.08429 4.04582 2.65247 1.88316 2.36318 2.37340 2.79052 1.86902 2.74437 2.79734 2.79515 2.68902 2.66094 1.93551 2.97127 2.92665 2.87970 2.08872 2.86902 2.08962 2.08561 2.91591 2.09138 2.09356 2.69316 2.69209 2.92072 2.12932 2.09270 2.69206 2.90172 2.08946 2.10139 2.68364 2.91334 2.11756 2.08932 2.08778 2.09090 2.08706 2.66420 2.65936 2.06224 2.09062 2.09951 2.08567 2.08958 2.08948 1.90603 1.90629 2.02517 2.02802 2.01118 2.15636 2.05982 2.05169 1.92318 1.92209 1.89344 1.93310 1.91398 1.87706 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0.00000 -0.00002 0.00039 0.00040 0.00036 0.00014 0.00015 0.00011 0.00009 0.00002 0.00004 0.00028 0.00021 0.00023 0.00012 0.00007 0.00025 0.00020 -0.00015 -0.00010 -0.00027 -0.00022 -0.00007 -0.00001 -0.00002 -0.00007 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00040 0.00038 0.00040 0.00040 0.00037 0.00040 0.00038 0.00036 0.00038 0.00002 -0.00007 -0.00003 -0.00012 -0.00003 -0.00012 0.00005 -0.00002 0.00002 -0.00005 0.00006 -0.00002 -0.00022 -0.00022 -0.00021 -0.00021 -0.00022 -0.00020 -0.00022 -0.00022 -0.00021 -0.00018 -0.00017 -0.00011 -0.00010 0.00013 0.00016 0.00006 0.00009 0.00142 0.00137 0.00138 0.00133 0.00138 0.00133 0.00000 0.00005 -0.00001 0.00003 -0.00034 -0.00031 -0.00032 -0.00033 -0.00031 -0.00032 -0.00033 -0.00030 -0.00031 0.00009 0.00009 0.00004 0.00004 -0.00010 -0.00011 -0.00010 -0.00002 -0.00003 -0.00002 -0.00007 -0.00008 -0.00008 0.00001 0.00000 -0.00002 -0.00003 -0.00005 -0.00004 -0.00005 -0.00004 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00005 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0.00022 0.00001 -0.00003 -0.00003 -0.00007 -0.00008 -0.00004 -0.00005 0.00000 4.09854 4.08429 4.04581 2.65246 1.88316 2.36318 2.37338 2.79056 1.86901 2.74447 2.79743 2.79522 2.68900 2.66099 1.93551 2.97133 2.92665 2.87968 2.08871 2.86902 2.08962 2.08560 2.91590 2.09138 2.09356 2.69318 2.69208 2.92068 2.12932 2.09269 2.69205 2.90170 2.08946 2.10136 2.68365 2.91330 2.11756 2.08932 2.08778 2.09090 2.08706 2.66419 2.65935 2.06224 2.09062 2.09950 2.08567 2.08958 2.08948 1.90603 1.90626 2.02507 2.02784 2.01101 2.15635 2.05983 2.05167 1.92323 1.92206 1.89343 1.93308 1.91398 1.87707 2.00329 1.85650 1.89477 1.90592 1.92833 1.86928 1.98024 1.90165 1.88129 1.91308 1.91204 1.87230 2.12370 2.14661 2.01269 1.97579 1.98317 1.90514 1.88603 1.85413 1.85118 2.09272 2.02750 2.16262 1.93412 1.92642 1.94819 1.88894 1.90155 1.86226 2.11521 2.11724 2.05072 2.12575 1.94414 2.21326 1.98344 1.95302 1.86385 1.91185 1.89135 1.85416 1.93150 1.94220 1.93970 1.88065 1.87668 1.89069 2.12737 2.01369 2.14212 2.13997 2.18499 1.95789 2.11450 2.06031 2.10782 2.08822 2.10020 2.09458 1.85469 1.95998 1.92992 1.89769 1.91789 1.90285 1.92023 1.96225 1.92201 1.88609 1.90095 1.87061 -0.04203 3.09111 2.91521 0.84240 -1.28734 -1.11525 1.04478 3.10681 2.72047 -1.40268 0.65935 2.17514 0.08283 -1.98517 -1.65389 2.53698 0.46898 -1.16505 1.01166 3.03366 2.66509 -1.44138 0.58062 1.93298 -1.21506 -1.01647 2.11869 -0.00581 3.10950 2.94446 -0.22341 -2.89675 -0.78711 1.21928 1.24881 -2.92474 -0.91834 -0.80122 1.30842 -2.96837 3.04555 -1.10124 0.92512 -1.10651 1.02989 3.05624 0.96247 3.09886 -1.15797 -1.54853 1.58409 2.60284 -0.54773 0.51161 -2.63896 1.34644 -1.81717 -0.73584 2.38374 -2.78747 0.33211 -3.09878 -1.00825 1.10050 1.05436 -3.13830 -1.02954 -0.99564 1.09489 -3.07954 0.06167 -3.10944 -3.05950 0.05258 -0.02508 3.11393 3.09579 -0.04839 -0.36510 2.80358 -2.57747 0.59121 1.72546 -1.38904 -0.04154 3.10626 3.12856 -0.00682 3.05799 -1.11189 0.96951 -1.11060 1.00270 3.08409 0.90797 3.02127 -1.18052 -0.07678 3.10108 3.05860 -0.04672 -0.95080 1.15223 -3.04632 3.13371 -1.04645 1.03818 1.11795 -3.06221 -0.97758 3.13801 0.01727 -0.00115 -3.12189 -3.05539 0.06542 0.05104 -3.11134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.002507 0.000603 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.154299e-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 1 2 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 16 17 19 19 19 20 20 20 21 23 24 25 25 26 26 26 15 21 23 18 48 18 22 25 49 14 16 19 17 22 41 11 12 18 27 13 28 29 20 30 31 15 21 22 32 33 17 25 34 35 23 26 36 37 38 39 40 24 24 42 43 44 45 46 47 2.1688 2.1613 2.141 1.4036 0.9965 1.2505 1.2559 1.4767 0.989 1.4523 1.4803 1.4791 1.423 1.4081 1.0242 1.5723 1.5487 1.5239 1.1053 1.5182 1.1058 1.1037 1.543 1.1067 1.1079 1.4252 1.4246 1.5456 1.1268 1.1074 1.4246 1.5355 1.1057 1.112 1.4201 1.5417 1.1206 1.1056 1.1048 1.1065 1.1044 1.4098 1.4073 1.0913 1.1063 1.111 1.1037 1.1058 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 25 14 14 16 17 17 22 11 11 11 12 12 18 10 10 10 13 13 28 10 10 10 20 20 30 11 11 15 8 8 8 22 22 32 1 1 13 8 8 8 25 25 34 9 9 15 4 4 5 8 8 8 26 26 36 12 12 12 38 38 39 2 2 13 6 6 9 3 3 17 21 21 23 7 7 7 16 16 43 19 19 19 45 45 46 4 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 48 49 16 19 19 22 41 41 12 18 27 18 27 27 13 28 29 28 29 29 20 30 31 30 31 31 15 21 21 22 32 33 32 33 33 13 17 17 25 34 35 34 35 35 15 23 23 5 10 10 26 36 37 36 37 37 38 39 40 39 40 40 13 24 24 9 14 14 17 24 24 23 42 42 16 43 44 43 44 44 45 46 47 46 47 47 109.2074 109.2225 116.0338 116.1971 115.2319 123.5506 118.0189 117.553 110.1901 110.1278 108.4863 110.7583 109.6629 107.5474 114.7829 106.368 108.5599 109.1988 110.4871 107.103 113.4599 108.956 107.79 109.6117 109.5515 107.2744 121.6772 122.9932 115.3188 113.2045 113.6287 109.1582 108.0604 106.2323 106.0641 119.902 116.1689 123.9091 110.8197 110.3703 111.6252 108.2305 108.9486 106.7006 121.19 121.3113 117.4977 121.7953 111.3912 126.8115 113.6467 111.9013 106.7909 109.5402 108.3639 106.2333 110.6669 111.2792 111.1361 107.7535 107.5261 108.3285 121.8899 115.3765 122.7335 122.6125 125.1879 112.1806 121.1529 118.0468 120.7688 119.6467 120.3326 120.0098 106.2654 112.2976 110.5792 108.733 109.8849 109.0232 110.0217 112.428 110.1235 108.0641 108.9169 107.178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 48 49 49 49 16 16 16 19 19 19 14 14 14 19 19 19 14 14 14 16 16 16 22 22 41 41 17 17 41 41 12 12 12 18 18 18 27 27 27 11 11 11 18 18 18 27 27 27 11 11 12 12 27 27 10 10 28 28 29 29 10 10 10 30 30 30 31 31 31 11 11 21 21 11 11 15 15 8 8 32 32 33 33 1 1 13 13 8 8 8 34 34 34 35 35 35 9 9 15 15 8 8 8 36 36 36 37 37 37 2 2 13 13 3 3 17 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 18 18 25 25 25 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 17 17 17 17 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 15 15 15 15 21 21 21 21 22 22 22 22 22 22 17 17 17 17 25 25 25 25 25 25 25 25 25 23 23 23 23 26 26 26 26 26 26 26 26 26 24 24 24 24 24 24 24 5 10 16 43 44 22 32 33 22 32 33 25 34 35 25 34 35 26 36 37 26 36 37 15 23 15 23 6 14 6 14 13 28 29 13 28 29 13 28 29 20 30 31 20 30 31 20 30 31 4 5 4 5 4 5 15 21 15 21 15 21 38 39 40 38 39 40 38 39 40 1 17 1 17 2 24 2 24 6 9 6 9 6 9 9 23 9 23 7 43 44 7 43 44 7 43 44 3 24 3 24 45 46 47 45 46 47 45 46 47 23 42 23 42 21 42 21 -2.4128 177.1141 167.0653 48.2993 -73.7249 -63.8771 59.8831 178.0299 155.8539 -80.3859 37.761 124.6302 4.7483 -113.7381 -94.717 145.401 26.9146 -66.7649 57.9544 173.8046 152.6481 -82.6326 33.2176 110.7631 -69.6049 -58.2341 121.3979 -0.3222 178.1674 168.7226 -12.7878 -165.973 -45.1018 69.8556 71.5495 -167.5793 -52.6219 -45.9091 74.9621 -170.0805 174.4825 -63.1105 52.9903 -63.4119 58.9951 175.0959 55.1318 177.5387 -66.3605 -88.7209 90.7768 149.137 -31.3653 29.3181 -151.1842 77.145 -104.1123 -42.1589 136.5838 -159.7099 19.0328 -177.5412 -57.7627 63.0597 60.4159 -179.8056 -58.9833 -57.0397 62.7388 -176.4389 3.5404 -178.1502 -175.293 3.0163 -1.4428 178.4064 177.3735 -2.7772 -20.9668 160.5899 -147.7275 33.8292 98.8147 -79.6285 -2.3781 177.9763 179.2548 -0.3907 175.1967 -63.7196 55.5333 -63.6501 57.4337 176.6866 52.0065 173.0902 -67.6569 -4.4057 177.6743 175.2394 -2.6806 -54.488 66.0051 -174.5546 179.5333 -59.9735 59.4668 64.0427 -175.4642 -56.0238 179.7941 0.9912 -0.0643 -178.8671 -175.0562 3.7506 2.927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 676.9063100000005 AuxInfo=1/0/N:20,26,12,19,16,25,11,24,14,10,13,21,23,22,15,17,18,2,3,1,9,8,7,6,4,5/CRV:8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,26.1/rA:49IIIOO1O1ONNCCCC3CC3CC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s8;s1s13;s8;s9s15;s4s5s10;s8;s12;s2s13;s6s9s14;s3s17;s21s23;s7s16;s19;s10;s11;s11;s12;s12;s14;s14;s16;s16;s19;s19;s20;s20;s20;s9;s24;s25;s25;s26;s26;s26;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.111440 0.000000 6.122751 5.955771 0.000000 5.473212 3.098912 6.627070 0.000000 6.184718 3.366823 8.360906 2.268395 0.000000 4.907170 7.181210 3.224124 7.932915 9.213735 0.000000 6.226246 10.829599 8.259329 11.309624 11.995725 5.064179 0.000000 5.607080 9.580126 5.403696 9.758923 11.079064 2.754627 3.688097 0.000000 3.232225 6.286826 3.264990 6.180223 7.655005 2.350755 5.976559 3.600424 0.000000 3.798018 3.835317 7.146606 2.399283 2.435117 7.421992 9.813515 8.952581 5.667128 0.000000 3.261971 3.295345 6.398153 3.215054 3.247269 6.349572 8.755826 8.083500 4.948453 1.540017 0.000000 4.308614 5.047730 8.585511 3.651018 2.857488 8.524130 10.230468 9.820798 6.789426 1.539920 2.526455 0.000000 3.066638 3.078613 4.888324 3.314712 4.161240 5.072001 8.178075 7.008133 3.699823 2.546888 1.510254 3.855145 0.000000 4.808306 8.619584 4.425227 8.539923 10.015700 2.412665 4.776471 1.455966 2.402872 7.915945 7.187519 8.882271 6.036457 0.000000 2.124096 4.383139 4.387551 4.282892 5.372673 4.054114 7.059255 5.708378 2.426448 3.380104 2.522186 4.535016 1.394702 4.710784 0.000000 5.086328 9.643360 6.305178 9.831381 10.899710 3.329960 2.392040 1.464787 3.970050 8.682177 7.764306 9.357116 6.907050 2.402616 5.619284 0.000000 3.071665 4.885268 3.083396 4.990332 6.408317 3.001384 6.851235 4.868831 1.401883 4.606787 3.803355 5.865669 2.415840 3.771560 1.394842 5.106993 0.000000 5.185122 3.141420 7.369529 1.357364 1.224600 8.209969 11.098508 9.990905 6.526638 1.523065 2.500982 2.510299 3.210287 8.880658 4.314872 9.866296 5.322112 0.000000 6.780385 10.927633 6.383821 10.930781 12.350159 4.086338 4.267605 1.464626 4.790510 10.184037 9.415089 11.027728 8.341095 2.402611 7.008628 2.402554 6.135205 11.227258 0.000000 5.350335 6.011719 9.530569 3.947798 3.194242 9.694855 11.410237 10.846284 7.766571 2.549628 3.898770 1.523639 5.063382 9.818936 5.670441 10.432960 6.913938 3.005563 11.961453 0.000000 4.384138 2.096669 4.335786 3.192120 4.238421 5.252575 9.002169 7.534317 4.191536 3.368076 2.510645 4.795375 1.394794 6.536234 2.415837 7.638517 2.789671 3.420269 8.862910 5.896426 0.000000 4.197177 7.225550 3.340265 7.482343 8.886610 1.226839 5.118452 2.428581 1.401617 6.930681 6.048643 8.006105 4.797847 1.518881 3.580439 3.037049 2.520141 7.800575 3.709748 9.061167 5.172337 0.000000 4.387687 4.334122 2.099876 4.909797 6.458791 3.297249 7.816479 5.599676 2.417618 5.106916 4.299859 6.522330 2.789637 4.528468 2.415928 6.059724 1.394845 5.451420 6.827627 7.545448 2.415991 3.175529 0.000000 4.913803 3.008217 3.009187 4.092559 5.492244 4.490323 8.840181 6.920087 3.694220 4.598004 3.795797 6.069276 2.415971 5.895481 2.789713 7.270096 2.416003 4.626518 8.189803 7.100489 1.394935 4.503952 1.394904 0.000000 6.244408 10.526531 7.248605 11.024392 11.946369 4.087629 1.421544 2.455587 5.262739 9.792633 8.739725 10.407444 7.937195 3.726885 6.749936 1.520383 6.271434 10.980263 3.035833 11.571697 8.614517 4.189238 7.109226 8.245120 0.000000 7.651646 11.187821 6.027164 11.196153 12.807264 4.395452 5.684498 2.462023 5.160576 10.764493 10.044201 11.752951 8.826954 2.885254 7.546768 3.759571 6.469822 11.659748 1.519317 12.637722 9.153472 4.086041 6.908511 8.288073 4.358778 0.000000 3.406022 4.437850 6.807072 2.465106 3.232687 7.132833 9.583109 8.459167 5.147711 1.097528 2.191654 2.146033 2.680613 7.334136 3.125129 8.265499 4.239997 2.134854 9.603911 2.747623 3.579775 6.486513 4.858721 4.585428 9.486614 10.140286 0.000000 2.759519 4.259183 6.877211 4.232698 4.060347 6.299439 8.061824 7.801221 5.000176 2.180393 1.094079 2.590309 2.154968 7.041871 2.692504 7.295440 4.055785 3.419014 9.134253 4.069969 3.352199 5.993278 4.800386 4.520867 8.196827 9.913460 2.709628 0.000000 4.227015 2.810485 6.856977 3.507463 2.994562 6.889105 9.310673 8.813499 5.757485 2.178136 1.095847 2.905920 2.164767 7.992191 3.367787 8.475915 4.532131 2.633122 10.192967 4.292999 2.688354 6.754803 4.804405 4.052912 9.333122 10.813612 3.082942 1.676935 0.000000 5.002538 4.943873 9.094099 4.091763 2.693595 8.999759 10.629559 10.443718 7.460594 2.180844 2.763892 1.097071 4.240637 9.579628 5.103592 9.926541 6.449430 2.776263 11.710705 2.146442 5.046335 8.607663 7.005655 6.404286 10.871246 12.464059 3.065211 2.784334 2.719864 0.000000 3.680309 5.732339 8.671034 4.486823 3.919075 8.221505 9.441145 9.279269 6.513488 2.167230 2.745363 1.096472 4.003556 8.430569 4.393053 8.693594 5.759566 3.459298 10.456725 2.139183 5.160441 7.662147 6.616308 6.364360 9.713578 11.290334 2.489089 2.381012 3.287269 1.761670 0.000000 4.292979 8.743484 5.071822 8.316839 9.768888 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3.356946 3.439514 6.529449 3.231370 3.337948 6.149393 8.671755 8.254405 5.048789 1.572329 0.000000 4.413598 5.351219 8.761091 3.706136 2.930480 8.325319 10.280685 9.989265 6.903277 1.548714 2.559611 0.000000 3.133164 3.154985 5.013063 3.242137 4.149688 4.906991 8.023609 7.178018 3.808056 2.603555 1.518220 3.927579 0.000000 4.778194 8.733148 4.533135 8.122710 9.913535 2.490675 4.768074 1.452257 2.452519 7.911906 7.296217 9.007563 6.154641 0.000000 2.168839 4.453820 4.440190 3.940507 5.273766 3.844870 6.983864 5.848526 2.480697 3.361274 2.570706 4.628311 1.425159 4.788793 0.000000 5.310013 9.807535 6.470915 9.637119 11.075094 3.230830 2.410099 1.480286 4.206071 8.841734 8.035667 9.653817 7.159360 2.487440 5.876688 0.000000 3.075466 4.989318 3.121889 4.679552 6.322747 2.874301 6.697529 4.966957 1.422968 4.652706 3.901791 6.002527 2.515105 3.816415 1.424576 5.302102 0.000000 4.976161 3.834165 7.337167 1.403628 1.250544 7.940637 10.908731 9.900539 6.332307 1.523871 2.538390 2.528561 3.188856 8.713111 4.153612 9.922054 5.207310 0.000000 6.943460 11.071850 6.441912 10.604694 12.380337 4.245046 4.530662 1.479128 4.933003 10.309427 9.654136 11.309124 8.560028 2.488665 7.206968 2.499157 6.258894 11.178369 0.000000 5.269548 6.543553 9.705174 4.072950 3.334839 9.437411 11.356925 10.856700 7.772251 2.584996 3.957318 1.543036 5.161213 9.808426 5.706746 10.571990 6.999815 3.087939 12.088631 0.000000 4.441397 2.161315 4.400572 3.482441 4.393338 5.075707 8.661675 7.632564 4.254674 3.608019 2.586494 4.975346 1.424591 6.602259 2.407704 7.786913 2.831839 3.654275 8.981353 6.180305 0.000000 4.017539 7.262144 3.556322 7.078514 8.745684 1.255947 4.860861 2.503330 1.408109 6.834641 6.041018 7.999744 4.813180 1.545581 3.537464 3.077731 2.494471 7.595561 3.819311 8.954963 5.162555 0.000000 4.415731 4.390909 2.140956 4.786320 6.414860 3.290577 7.539103 5.710296 2.478291 5.230279 4.394218 6.682580 2.876368 4.607312 2.431935 6.219240 1.420119 5.440309 6.926810 7.722603 2.435332 3.239721 0.000000 4.964989 3.044775 3.065521 4.277539 5.576511 4.407218 8.459016 7.014676 3.764243 4.818654 3.889637 6.261383 2.487796 5.969470 2.798918 7.396021 2.458032 4.792267 8.277231 7.382999 1.409831 4.540358 1.407275 0.000000 6.135869 9.948296 6.822560 10.368972 11.643163 3.384657 1.476677 2.482913 5.043744 9.481346 8.466226 10.270186 7.590444 3.603517 6.465595 1.535522 5.903240 10.561158 3.350146 11.338745 8.079579 3.778434 6.622645 7.664946 0.000000 7.884311 11.318643 6.067249 10.978711 12.873274 4.629867 5.725581 2.528603 5.373701 10.986318 10.316042 12.121440 9.076215 3.120956 7.782831 3.819875 6.632756 11.690261 1.541671 12.911104 9.281768 4.292502 7.020483 8.376297 4.386909 0.000000 3.069509 4.994415 6.951409 2.455473 3.279548 6.799372 9.309945 8.344365 5.036888 1.105303 2.189979 2.184537 2.745471 7.208878 3.027991 8.251792 4.233279 2.135302 9.592680 2.797905 3.884057 6.278340 5.002781 4.878148 9.040520 10.287968 0.000000 2.898457 4.332349 7.001619 4.200264 4.218575 6.025518 7.991593 7.960605 5.106635 2.162149 1.105780 2.628751 2.152182 7.138389 2.757167 7.555331 4.149625 3.455129 9.378917 4.078673 3.375459 5.949216 4.875429 4.571226 7.949240 10.181555 2.576816 0.000000 4.405419 2.814407 7.004033 3.601273 3.106957 6.794193 9.319684 9.090300 5.916351 2.189742 1.103660 2.863987 2.167017 8.177142 3.453964 8.854265 4.666928 2.705002 10.515486 4.311786 2.710107 6.837402 4.903132 4.111826 9.146154 11.128925 3.086377 1.777254 0.000000 5.250984 5.063885 9.217550 4.114103 2.716012 8.864592 10.831059 10.726591 7.616929 2.176437 2.807665 1.106713 4.279355 9.779790 5.219951 10.362735 6.591318 2.753864 12.090923 2.179938 5.125904 8.668093 7.114054 6.496621 10.855319 12.874348 3.091096 2.948768 2.667207 0.000000 3.913213 5.872775 8.894643 4.527317 3.984827 8.002980 9.518876 9.520514 6.727080 2.162017 2.705670 1.107866 4.056850 8.653917 4.544129 9.043885 5.956016 3.468484 10.846601 2.180021 5.271191 7.701992 6.799793 6.520931 9.632382 11.768087 2.533622 2.304460 3.146870 1.783353 0.000000 4.286870 8.908072 5.157284 7.819114 9.627334 3.304248 5.132384 2.165746 2.532788 7.535444 7.110559 8.549547 6.108747 1.126789 4.689271 2.824478 3.935096 8.395290 2.984463 9.216040 6.748412 2.176763 4.952722 6.284585 4.198328 3.822888 6.727551 6.913843 8.078805 9.405966 8.173778 0.000000 5.561574 9.014113 4.158903 8.324936 10.262715 3.028082 5.704663 2.095468 2.833379 8.423067 7.872439 9.619761 6.626547 1.107410 5.308742 3.423834 4.153882 9.067522 2.599005 10.365896 6.908232 2.138240 4.696677 6.100433 4.425971 2.673900 7.697717 7.846128 8.734608 10.394460 9.367649 1.785101 0.000000 4.250163 9.023087 6.268032 8.747159 10.099042 2.993505 2.656692 2.133837 3.616263 7.816825 7.036186 8.577528 6.256675 2.518751 4.983081 1.105694 4.603603 8.953111 3.372892 9.499507 7.008374 2.736020 5.669317 6.775351 2.154688 4.648038 7.238487 6.512264 7.878724 9.292266 7.947434 2.602674 3.606212 0.000000 5.843068 10.772208 7.470508 10.369172 11.801267 4.327006 2.572394 2.154318 5.058667 9.490591 8.786007 10.201993 8.010602 3.200885 6.701237 1.112007 6.215764 10.632566 2.597261 11.027573 8.737369 4.048075 7.215969 8.406405 2.168713 4.098690 8.842267 8.238274 9.647111 10.960223 9.530875 3.264038 4.062444 1.779266 0.000000 6.959731 11.517628 6.981850 10.659191 12.487272 4.956262 5.113257 2.163325 5.183880 10.372901 9.872845 11.322923 8.850451 2.789956 7.449373 2.984694 6.581620 11.258318 1.120563 11.974777 9.382162 4.292702 7.373126 8.748902 4.123274 2.188155 9.569019 9.586880 10.802994 12.175545 10.855335 2.865266 2.868012 3.689410 2.772865 0.000000 7.550176 11.748837 7.295887 11.471368 13.150224 4.788369 4.061894 2.086875 5.779304 11.017558 10.286849 11.943247 9.249581 3.393034 7.922232 2.538618 7.049390 11.962422 1.105619 12.769211 9.695214 4.571594 7.727930 9.032764 3.032324 2.161748 10.340452 9.924069 11.118554 12.697811 11.405773 3.877537 3.647403 3.589313 2.390345 1.780654 0.000000 5.966633 7.360358 10.722318 5.153807 4.153786 10.251591 11.840516 11.600498 8.675107 3.538563 4.746227 2.192006 6.059289 10.623540 6.603160 11.207557 7.938962 4.092292 12.833992 1.104807 7.107660 9.798647 8.706552 8.355936 11.944010 13.733382 3.804674 4.697565 5.000385 2.530152 2.508243 10.003527 11.240320 10.117379 11.604412 12.700920 13.461872 0.000000 4.854953 7.048980 9.489268 4.134487 3.997258 9.162092 11.029149 10.333366 7.351757 2.842202 4.261465 2.201002 5.257325 9.262892 5.537273 10.088131 6.749459 3.468770 11.491788 1.106456 6.371021 8.552294 7.594666 7.448054 10.976403 12.333989 2.603722 4.325247 4.848887 3.108631 2.554923 8.579218 9.800577 9.033568 10.476519 11.293067 12.195758 1.786150 0.000000 6.008541 6.411412 9.835317 3.731178 2.762208 9.952403 12.192127 11.484414 8.211066 2.880262 4.342940 2.197658 5.458205 10.357373 6.135190 11.308892 7.352445 2.795443 12.705326 1.104424 6.281114 9.464834 7.915470 7.461884 12.083066 13.430266 3.186542 4.706736 4.560259 2.527841 3.105359 9.795618 10.825579 10.258366 11.813732 12.600926 13.440866 1.781920 1.792358 0.000000 3.080245 6.971429 3.994993 5.673497 7.558896 3.221085 6.355478 3.901255 1.024226 5.640851 5.302811 6.835547 4.213206 2.533034 2.849904 4.418027 2.107885 6.331928 4.965952 7.524500 4.824154 2.089513 3.226997 4.456244 5.497291 5.481895 4.857367 5.349031 6.268155 7.658910 6.663876 2.180114 2.856044 3.806167 5.097629 4.991261 5.876905 8.425468 6.974340 7.970538 0.000000 6.055851 3.059155 3.108037 4.861135 6.049596 5.048927 9.201633 7.703389 4.644433 5.665074 4.760820 7.095659 3.469890 6.699278 3.890184 8.175082 3.444885 5.424484 8.904019 8.202709 2.175435 5.295997 2.169686 1.091290 8.343250 8.844401 5.808719 5.503273 4.800760 7.227185 7.433406 7.114731 6.711598 7.640815 9.218761 9.437661 9.655713 9.178984 8.329718 8.181571 5.359192 0.000000 5.862355 9.046199 6.051957 9.773491 11.004109 2.605837 2.155036 2.751382 4.582634 8.957938 7.837139 9.820951 6.888317 3.566308 5.862132 2.161688 5.255032 9.962920 3.854337 10.975056 7.247013 3.313579 5.825844 6.788623 1.106311 4.639362 8.603615 7.392818 8.440586 10.335264 9.249169 4.311142 4.341041 2.453371 3.076168 4.723396 3.748805 11.621476 10.693664 11.665466 5.213894 7.409389 0.000000 7.165413 10.793748 7.212647 11.270322 12.622831 4.019474 2.137354 2.705769 5.777001 10.502348 9.485644 11.337851 8.537030 4.036537 7.401137 2.180068 6.705794 11.533050 3.111110 12.395676 8.930943 4.425895 7.307881 8.392654 1.111014 3.958536 10.042192 9.011545 10.154110 11.926236 10.721746 4.734385 4.658751 3.080542 2.556490 4.000779 2.528070 13.021247 12.012399 13.119643 6.219030 8.988952 1.805421 0.000000 8.107287 11.046709 5.775925 11.100584 12.922461 4.323045 5.562691 2.755567 5.485955 11.102374 10.298431 12.268308 9.011367 3.441463 7.800824 3.955391 6.607368 11.779520 2.181745 13.164252 9.093978 4.282512 6.836648 8.125128 4.150736 1.103691 10.494097 10.179633 11.030705 12.947408 11.924191 4.356924 3.058055 4.806774 4.420394 3.105581 2.523315 13.995645 12.667693 13.670514 5.789771 8.505443 4.226777 3.617480 0.000000 7.647701 10.878980 5.425570 10.333796 12.327977 4.588074 6.434486 2.879498 4.935667 10.548013 9.972741 11.752612 8.686258 2.926064 7.405577 4.322841 6.186929 11.144399 2.213644 12.479157 8.839483 4.066227 6.506117 7.881808 5.065437 1.105756 9.817770 9.941523 10.800401 12.524188 11.487948 3.558897 2.133126 4.959639 4.694777 2.558803 3.103038 13.350665 11.882495 12.927374 4.965263 8.324192 5.178938 4.810202 1.788207 0.000000 8.868050 12.411300 7.052713 11.984191 13.915201 5.726539 6.393382 3.470078 6.427077 12.017997 11.387086 13.136207 10.159637 4.135388 8.851933 4.620396 7.709490 12.722428 2.184555 13.880240 10.373395 5.380925 8.094181 9.453910 5.147054 1.105706 11.286802 11.239387 12.215671 13.913720 12.769566 4.705481 3.663497 5.521691 4.690567 2.520854 2.473070 14.692054 13.263147 14.405269 6.462180 9.899916 5.524742 4.565558 1.797774 1.779741 0.000000 6.001814 4.106635 6.765018 0.996527 2.393841 8.226621 11.759803 10.170480 6.465394 3.285974 4.040511 4.444038 4.005943 8.851807 4.779765 10.472359 5.379286 1.970681 11.331329 4.690055 3.948607 7.797905 5.269091 4.627002 11.182227 11.606666 3.428579 5.065889 4.218061 4.698351 5.356728 8.593750 8.966630 9.617552 11.232288 11.401568 12.225906 5.731128 4.830956 4.142533 6.425347 5.010518 10.547473 12.052323 11.703766 10.910887 12.603075 0.000000 6.879828 10.501463 8.346938 11.305639 12.244188 4.820986 0.989041 4.481749 6.527637 10.062217 8.929997 10.624927 8.304332 5.499867 7.383165 3.272913 7.123769 11.261239 5.282926 11.783584 8.858033 5.413740 7.851684 8.665635 2.029895 6.342159 9.773646 8.240413 9.479481 11.088765 9.859872 5.961990 6.398264 3.490239 3.534029 5.964802 4.765090 12.245539 11.537181 12.613379 7.030086 9.345466 2.363389 2.493605 6.030597 7.079561 7.007034 12.154672 0.000000 0.1156314 0.0578737 0.0442843 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 298 298 298 298 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 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= 19900 NPrTT= 98031 LenC2= 15982 LenP2D= 48088. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 309 RedAO= T EigKep= 4.40D-04 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 298 298 298 298 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1104.29754971069 -1103.75515021891 0.542399491780 -1104.33755414555 -0.582403926642 -1102.13393993936 2.203614206188 -1104.73946262599 -2.605522686628 -1104.77721632985 -0.037753703854 -1104.84005571273 -0.062839382887 -1104.84554454688 -0.005488834148 -1104.84698140082 -0.001436853933 -1104.84709974181 -0.000118340998 -1104.84711601125 -0.000016269434 -1104.84711799972 -0.000001988471 -1104.84711815638 -0.000000156663 -1104.84711817496 -0.000000018583 -1104.84711817779 -0.000000002828 -1104.84711817827 -0.000000000481 -1104.84711817844 -0.000000000167 -1104.84711817852 -0.000000000083 -1104.84711817845 0.000000000072 -1104.84711818 19 1.077416801266e+03 -7.015683234867e+03 2.607712545386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1162194222. IVT= 309417 IEndB= 309417 NGot= 2818572288 MDV= 1671273412 LenX= 1671273412 LenY= 1671177490 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 47895 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.42097485e-01 5.45738967e-01 1.30871279e+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 53 53 53 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 1 1 1 -0.006179637 0.009038070 0.003996593 0.008232761 -0.015464501 -0.020845678 -0.004828309 -0.012627321 0.005182472 -0.017565089 -0.009963896 0.026184893 0.039122033 0.002617738 -0.018546725 0.002653748 -0.018469275 -0.033970597 0.017709461 0.031018032 -0.000535933 -0.003877661 0.000788188 0.006937876 0.000755696 0.007061829 0.004419399 0.004766449 0.007262644 0.000393156 -0.004514248 0.000880173 -0.010186618 0.003954648 -0.001165504 -0.000119268 0.025852695 0.026093612 -0.008650391 0.001375548 -0.006586670 -0.010468192 0.007368054 -0.000433980 -0.000727611 0.003777832 0.000323701 -0.015164661 -0.027078246 -0.001251516 0.003729842 -0.019158314 0.023275955 0.008364522 -0.008680388 -0.014458805 -0.001976370 0.002478700 0.004085046 0.002339917 -0.009523643 -0.011180929 0.001841592 0.003967351 0.021484913 0.022303607 0.006817449 -0.011937587 -0.006016337 0.003038061 -0.012707281 -0.004562121 -0.005098858 -0.011796793 -0.000213021 -0.009639267 -0.005208961 0.008116913 -0.005864089 -0.002645708 0.002558089 -0.005596371 0.008190791 0.007425659 0.007423846 -0.008210421 -0.002109356 0.002149815 -0.001789769 -0.006127895 -0.007887753 0.001986165 -0.001157919 0.007816874 0.009614030 0.010629080 -0.008877517 -0.003136997 0.004150096 0.004550960 -0.003829258 -0.002753533 -0.004521452 0.010295501 0.008546069 0.000350108 0.010823297 0.010423366 -0.001277994 0.004975019 -0.006414276 0.002988343 0.006201252 0.001123979 -0.003101408 -0.000254939 0.007397525 0.004940370 -0.004272567 -0.000432535 -0.003600379 0.002594707 0.007762698 -0.000021663 -0.002930682 -0.000474636 0.002122502 -0.013865083 0.000445983 -0.010353963 -0.008484778 0.008587655 0.002293949 -0.002134026 -0.004957716 0.004174475 -0.003427395 0.004701699 -0.006286835 -0.000838219 0.002968817 0.009070716 -0.007692590 -0.001517561 -0.006219358 0.008154789 -0.012602548 0.039122033 0.010322031 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1104.88898357212 -1104.88905320336 -0.000069631236 -1104.88905204713 0.000001156223 -1104.88905370344 -0.000001656310 -1104.88905379423 -0.000000090786 -1104.88905382516 -0.000000030933 -1104.88905382694 -0.000000001776 -1104.88905382700 -0.000000000063 -1104.88905382704 -0.000000000041 -1104.88905383 9 1.075705347394e+03 -6.962333450230e+03 2.582225462644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1162194222. IVT= 309417 IEndB= 309417 NGot= 2818572288 MDV= 1671273412 LenX= 1671273412 LenY= 1671177490 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 47895 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815653 -18.771465 -18.746584 -18.746409 -14.048336 -13.991454 -10.040753 -10.014068 -9.988341 -9.984172 -9.980013 -9.978751 -9.960838 -9.943721 -9.942532 -9.934169 -9.928649 -9.924747 -9.924522 -9.913534 -9.905581 -9.887205 -9.886012 -1.020730 -0.962682 -0.940581 -0.910442 -0.877504 -0.842827 -0.819610 -0.765341 -0.732992 -0.729993 -0.688830 -0.683355 -0.679405 -0.660050 -0.650907 -0.648764 -0.621643 -0.614347 -0.577123 -0.572764 -0.560617 -0.552340 -0.532532 -0.519843 -0.517644 -0.496380 -0.477953 -0.459705 -0.455821 -0.440384 -0.437382 -0.426798 -0.425443 -0.416354 -0.414405 -0.399077 -0.395904 -0.395736 -0.385017 -0.379272 -0.375095 -0.373144 -0.371600 -0.361480 -0.356760 -0.350957 -0.346826 -0.339623 -0.335186 -0.332662 -0.330892 -0.324810 -0.319006 -0.310176 -0.305388 -0.301445 -0.299766 -0.299545 -0.293862 -0.288838 -0.279523 -0.266901 -0.263071 -0.248650 -0.247792 -0.246911 -0.240370 -0.236195 -0.226371 -0.221864 -0.214121 -0.204266 -0.161575 -0.111307 -0.078335 -0.075386 -0.070271 -0.066462 -0.057018 -0.035092 0.004443 0.014535 0.022544 0.030061 0.031604 0.038838 0.043372 0.045918 0.047315 0.051353 0.058771 0.073180 0.076338 0.086103 0.095280 0.101378 0.103918 0.110791 0.112009 0.119083 0.126883 0.129034 0.132861 0.138172 0.139725 0.142751 0.145775 0.148223 0.152234 0.158150 0.159997 0.163400 0.168435 0.172795 0.177361 0.180567 0.184475 0.187418 0.192114 0.194352 0.197511 0.206397 0.210692 0.212563 0.216466 0.217877 0.223626 0.225822 0.235406 0.240287 0.243548 0.257639 0.268291 0.269166 0.273861 0.277564 0.283047 0.288746 0.294718 0.299669 0.301170 0.304374 0.315380 0.321969 0.326936 0.327441 0.331646 0.339078 0.345264 0.348846 0.359276 0.364080 0.367455 0.372468 0.376278 0.386671 0.390395 0.393481 0.397782 0.404520 0.410473 0.414323 0.428533 0.431784 0.435572 0.439910 0.445189 0.450233 0.458069 0.462115 0.469791 0.478508 0.485759 0.489116 0.493078 0.500385 0.501918 0.510916 0.518364 0.531060 0.549057 0.554728 0.571182 0.581348 0.589313 0.602082 0.617394 0.619390 0.642934 0.658489 0.662894 0.671389 0.693318 0.722494 0.726869 0.741560 0.753431 0.773136 0.780745 0.784579 0.791704 0.796326 0.815831 0.823971 0.833413 0.849034 0.858588 0.862360 0.863841 0.872808 0.884825 0.895901 0.897515 0.912355 0.922095 0.931341 0.947262 0.953710 0.963052 0.978385 0.986350 0.991470 1.003560 1.006350 1.016060 1.032938 1.035596 1.045656 1.057789 1.066591 1.070846 1.079216 1.089370 1.100166 1.104775 1.106658 1.127547 1.134152 1.149218 1.164084 1.172134 1.195519 1.224262 1.230496 1.248625 1.264352 1.276853 1.284435 1.296521 1.346699 1.350628 1.361823 1.371626 1.421965 1.499347 1.516873 1.636182 1.650737 1.737467 1.739403 13.212289 13.819339 14.010204 22.282151 22.407335 22.441983 22.501908 22.526440 22.535581 22.547519 22.564253 22.606381 22.626497 22.631316 22.644758 22.651755 22.663247 22.666059 22.671469 22.783575 31.514189 31.533329 41.460540 41.487146 41.549961 41.571510 29.115866 29.116761 29.119446 29.116672 22.044608 22.049303 15.957078 15.957545 15.956011 15.955774 15.956470 15.956060 15.955101 15.953648 15.956643 15.957040 15.955845 15.959533 15.959704 15.957774 15.958077 15.957221 15.957076 2.509861 2.452790 2.856298 2.546129 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.03845 0.96828 1.05948 0.74382 1.02071 0.80649 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AuxInfo=1/0/N:20,26,12,19,16,25,11,24,14,10,13,21,23,22,15,17,18,2,3,1,9,8,7,6,4,5/CRV:8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,26.1/rA:49IIIOO1O1ONNCCCC3CC3CC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s8;s1s13;s8;s9s15;s4s5s10;s8;s12;s2s13;s6s9s14;s3s17;s21s23;s7s16;s19;s10;s11;s11;s12;s12;s14;s14;s16;s16;s19;s19;s20;s20;s20;s9;s24;s25;s25;s26;s26;s26;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000131733 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H23I3N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 676.9063100000005 0 1 AuxInfo=1/0/N:20,26,12,19,16,25,11,24,14,10,13,21,23,22,15,17,18,2,3,1,9,8,7,6,4,5/CRV:8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,26.1/rA:49IIIOO1O1ONNCCCC3CC3CC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s8;s1s13;s8;s9s15;s4s5s10;s8;s12;s2s13;s6s9s14;s3s17;s21s23;s7s16;s19;s10;s11;s11;s12;s12;s14;s14;s16;s16;s19;s19;s20;s20;s20;s9;s24;s25;s25;s26;s26;s26;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21125.inp" -scrdir="/scratch/" chk=000131733-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 000131733 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 49 127 127 127 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 1 1 1 126.9004000 126.9004000 126.9004000 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 1.0078250 1.0078250 1.0078250 5 5 5 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 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 (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| 0.000293 0.000073 0.150767 0.024628 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.215345e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2199.5135984710 309 701 309 96 96 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 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 0 676.9063100000005 AuxInfo=1/0/N:20,26,12,19,16,25,11,24,14,10,13,21,23,22,15,17,18,2,3,1,9,8,7,6,4,5/CRV:8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,26.1/rA:49IIIOO1O1ONNCCCC3CC3CC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s8;s1s13;s8;s9s15;s4s5s10;s8;s12;s2s13;s6s9s14;s3s17;s21s23;s7s16;s19;s10;s11;s11;s12;s12;s14;s14;s16;s16;s19;s19;s20;s20;s20;s9;s24;s25;s25;s26;s26;s26;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.269665 0.000000 6.159508 6.037006 0.000000 5.026323 4.029573 6.459787 0.000000 6.120102 3.933063 8.277408 2.320283 0.000000 4.570416 7.027968 3.575832 7.537229 9.008552 0.000000 6.327810 10.433004 8.030610 10.891590 11.947880 4.474914 0.000000 5.650278 9.711107 5.545006 9.414036 11.081573 2.889786 3.736286 0.000000 3.202778 6.411747 3.326819 5.738487 7.512241 2.338049 5.959291 3.712691 0.000000 3.703352 4.294116 7.275718 2.419225 2.483895 7.183261 9.695186 8.994289 5.656205 0.000000 3.356946 3.439515 6.529449 3.231370 3.337948 6.149394 8.671754 8.254405 5.048789 1.572329 0.000000 4.413597 5.351220 8.761090 3.706136 2.930479 8.325319 10.280684 9.989265 6.903277 1.548715 2.559611 0.000000 3.133164 3.154986 5.013063 3.242138 4.149687 4.906991 8.023609 7.178018 3.808056 2.603555 1.518220 3.927579 0.000000 4.778194 8.733149 4.533135 8.122710 9.913535 2.490675 4.768074 1.452257 2.452519 7.911905 7.296217 9.007562 6.154641 0.000000 2.168839 4.453820 4.440190 3.940507 5.273765 3.844871 6.983864 5.848526 2.480697 3.361273 2.570706 4.628310 1.425159 4.788793 0.000000 5.310014 9.807536 6.470915 9.637119 11.075094 3.230830 2.410099 1.480286 4.206071 8.841733 8.035667 9.653818 7.159360 2.487440 5.876688 0.000000 3.075466 4.989318 3.121888 4.679553 6.322747 2.874301 6.697528 4.966957 1.422967 4.652705 3.901791 6.002527 2.515105 3.816415 1.424577 5.302102 0.000000 4.976162 3.834166 7.337167 1.403628 1.250543 7.940637 10.908731 9.900539 6.332307 1.523871 2.538390 2.528561 3.188856 8.713111 4.153611 9.922054 5.207311 0.000000 6.943461 11.071850 6.441911 10.604694 12.380336 4.245046 4.530662 1.479128 4.933003 10.309427 9.654136 11.309125 8.560028 2.488665 7.206968 2.499157 6.258893 11.178369 0.000000 5.269547 6.543553 9.705173 4.072950 3.334840 9.437411 11.356924 10.856699 7.772251 2.584997 3.957317 1.543035 5.161213 9.808425 5.706745 10.571990 6.999815 3.087939 12.088630 0.000000 4.441396 2.161316 4.400571 3.482441 4.393337 5.075707 8.661674 7.632564 4.254673 3.608019 2.586495 4.975346 1.424590 6.602259 2.407704 7.786913 2.831839 3.654276 8.981352 6.180305 0.000000 4.017539 7.262145 3.556321 7.078515 8.745684 1.255947 4.860861 2.503330 1.408109 6.834641 6.041018 7.999744 4.813180 1.545581 3.537465 3.077731 2.494471 7.595561 3.819311 8.954962 5.162554 0.000000 4.415731 4.390909 2.140956 4.786320 6.414859 3.290577 7.539103 5.710296 2.478291 5.230277 4.394218 6.682579 2.876368 4.607312 2.431935 6.219240 1.420118 5.440309 6.926810 7.722602 2.435331 3.239721 0.000000 4.964989 3.044775 3.065521 4.277539 5.576510 4.407218 8.459016 7.014676 3.764243 4.818653 3.889638 6.261383 2.487796 5.969471 2.798919 7.396022 2.458033 4.792267 8.277232 7.382999 1.409831 4.540358 1.407275 0.000000 6.135869 9.948297 6.822560 10.368972 11.643162 3.384658 1.476677 2.482913 5.043744 9.481346 8.466226 10.270187 7.590444 3.603518 6.465596 1.535522 5.903240 10.561159 3.350147 11.338745 8.079579 3.778435 6.622645 7.664946 0.000000 7.884311 11.318643 6.067249 10.978712 12.873274 4.629867 5.725582 2.528603 5.373701 10.986318 10.316043 12.121441 9.076215 3.120957 7.782832 3.819875 6.632756 11.690262 1.541671 12.911103 9.281768 4.292502 7.020484 8.376298 4.386910 0.000000 3.069509 4.994416 6.951409 2.455473 3.279548 6.799373 9.309944 8.344365 5.036888 1.105303 2.189980 2.184537 2.745472 7.208877 3.027990 8.251792 4.233280 2.135303 9.592680 2.797905 3.884057 6.278339 5.002780 4.878148 9.040520 10.287968 0.000000 2.898456 4.332350 7.001618 4.200264 4.218574 6.025518 7.991592 7.960604 5.106634 2.162149 1.105780 2.628752 2.152182 7.138388 2.757166 7.555331 4.149624 3.455129 9.378917 4.078673 3.375459 5.949215 4.875429 4.571226 7.949239 10.181555 2.576815 0.000000 4.405419 2.814408 7.004033 3.601273 3.106956 6.794194 9.319684 9.090300 5.916351 2.189742 1.103660 2.863986 2.167017 8.177142 3.453964 8.854266 4.666929 2.705002 10.515486 4.311786 2.710108 6.837402 4.903132 4.111826 9.146154 11.128925 3.086377 1.777255 0.000000 5.250984 5.063885 9.217549 4.114103 2.716011 8.864593 10.831059 10.726591 7.616928 2.176437 2.807665 1.106713 4.279355 9.779790 5.219950 10.362735 6.591318 2.753863 12.090924 2.179938 5.125904 8.668093 7.114054 6.496621 10.855319 12.874348 3.091096 2.948769 2.667207 0.000000 3.913213 5.872776 8.894643 4.527317 3.984827 8.002981 9.518876 9.520514 6.727081 2.162018 2.705671 1.107866 4.056851 8.653917 4.544130 9.043886 5.956017 3.468484 10.846602 2.180020 5.271192 7.701992 6.799793 6.520932 9.632382 11.768088 2.533623 2.304461 3.146870 1.783353 0.000000 4.286871 8.908074 5.157284 7.819115 9.627333 3.304248 5.132384 2.165746 2.532789 7.535443 7.110560 8.549548 6.108747 1.126789 4.689272 2.824478 3.935097 8.395291 2.984463 9.216039 6.748413 2.176764 4.952723 6.284586 4.198328 3.822888 6.727551 6.913843 8.078806 9.405966 8.173779 0.000000 5.561574 9.014114 4.158903 8.324936 10.262715 3.028082 5.704663 2.095468 2.833379 8.423066 7.872439 9.619761 6.626547 1.107411 5.308743 3.423834 4.153882 9.067522 2.599005 10.365896 6.908232 2.138240 4.696677 6.100434 4.425971 2.673899 7.697717 7.846127 8.734608 10.394461 9.367650 1.785101 0.000000 4.250163 9.023087 6.268031 8.747159 10.099041 2.993504 2.656692 2.133836 3.616263 7.816825 7.036187 8.577529 6.256675 2.518750 4.983082 1.105694 4.603603 8.953111 3.372892 9.499507 7.008374 2.736020 5.669317 6.775351 2.154688 4.648038 7.238487 6.512264 7.878725 9.292266 7.947435 2.602674 3.606211 0.000000 5.843069 10.772208 7.470507 10.369173 11.801266 4.327006 2.572394 2.154317 5.058667 9.490591 8.786007 10.201993 8.010603 3.200885 6.701238 1.112008 6.215764 10.632566 2.597261 11.027572 8.737369 4.048076 7.215969 8.406406 2.168713 4.098690 8.842267 8.238273 9.647112 10.960223 9.530875 3.264038 4.062444 1.779266 0.000000 6.959731 11.517628 6.981850 10.659191 12.487271 4.956262 5.113257 2.163324 5.183880 10.372900 9.872845 11.322922 8.850451 2.789956 7.449373 2.984694 6.581619 11.258318 1.120563 11.974777 9.382161 4.292702 7.373126 8.748902 4.123275 2.188156 9.569019 9.586879 10.802994 12.175545 10.855335 2.865265 2.868012 3.689410 2.772865 0.000000 7.550176 11.748837 7.295886 11.471368 13.150223 4.788368 4.061894 2.086875 5.779304 11.017557 10.286848 11.943247 9.249581 3.393034 7.922232 2.538618 7.049389 11.962422 1.105619 12.769210 9.695214 4.571594 7.727930 9.032765 3.032324 2.161748 10.340452 9.924068 11.118554 12.697811 11.405773 3.877537 3.647402 3.589313 2.390345 1.780654 0.000000 5.966632 7.360358 10.722317 5.153807 4.153786 10.251591 11.840515 11.600497 8.675106 3.538564 4.746227 2.192006 6.059289 10.623539 6.603159 11.207556 7.938962 4.092292 12.833992 1.104807 7.107659 9.798647 8.706551 8.355935 11.944009 13.733382 3.804673 4.697565 5.000384 2.530152 2.508242 10.003526 11.240320 10.117379 11.604412 12.700919 13.461871 0.000000 4.854953 7.048981 9.489267 4.134487 3.997259 9.162093 11.029149 10.333366 7.351757 2.842203 4.261465 2.201002 5.257326 9.262892 5.537273 10.088132 6.749460 3.468770 11.491788 1.106456 6.371021 8.552294 7.594666 7.448054 10.976404 12.333990 2.603723 4.325247 4.848887 3.108632 2.554923 8.579218 9.800578 9.033569 10.476520 11.293067 12.195758 1.786149 0.000000 6.008541 6.411412 9.835317 3.731178 2.762208 9.952403 12.192127 11.484413 8.211066 2.880263 4.342940 2.197658 5.458205 10.357373 6.135190 11.308892 7.352445 2.795443 12.705326 1.104424 6.281114 9.464834 7.915469 7.461884 12.083067 13.430266 3.186542 4.706736 4.560259 2.527840 3.105358 9.795618 10.825580 10.258366 11.813732 12.600926 13.440866 1.781919 1.792358 0.000000 3.080245 6.971429 3.994992 5.673497 7.558896 3.221086 6.355478 3.901255 1.024226 5.640850 5.302811 6.835547 4.213206 2.533034 2.849904 4.418027 2.107885 6.331928 4.965952 7.524499 4.824154 2.089513 3.226997 4.456244 5.497292 5.481895 4.857367 5.349030 6.268155 7.658910 6.663876 2.180115 2.856045 3.806167 5.097629 4.991261 5.876905 8.425467 6.974340 7.970537 0.000000 6.055851 3.059155 3.108037 4.861135 6.049596 5.048928 9.201632 7.703389 4.644433 5.665073 4.760820 7.095659 3.469890 6.699278 3.890185 8.175082 3.444885 5.424484 8.904019 8.202708 2.175435 5.295997 2.169686 1.091289 8.343251 8.844402 5.808719 5.503273 4.800760 7.227185 7.433406 7.114731 6.711599 7.640814 9.218761 9.437661 9.655713 9.178984 8.329719 8.181571 5.359192 0.000000 5.862356 9.046200 6.051958 9.773492 11.004109 2.605837 2.155036 2.751382 4.582634 8.957938 7.837140 9.820952 6.888317 3.566309 5.862133 2.161688 5.255032 9.962921 3.854337 10.975056 7.247013 3.313579 5.825845 6.788624 1.106310 4.639363 8.603615 7.392818 8.440587 10.335265 9.249170 4.311142 4.341041 2.453370 3.076168 4.723396 3.748804 11.621476 10.693665 11.665467 5.213894 7.409389 0.000000 7.165414 10.793749 7.212647 11.270322 12.622830 4.019474 2.137354 2.705769 5.777001 10.502348 9.485644 11.337851 8.537030 4.036538 7.401138 2.180069 6.705795 11.533050 3.111111 12.395676 8.930943 4.425895 7.307881 8.392655 1.111014 3.958536 10.042192 9.011545 10.154111 11.926236 10.721747 4.734386 4.658751 3.080542 2.556491 4.000779 2.528070 13.021247 12.012400 13.119644 6.219031 8.988952 1.805420 0.000000 8.107287 11.046709 5.775924 11.100584 12.922460 4.323045 5.562691 2.755567 5.485955 11.102373 10.298431 12.268308 9.011367 3.441463 7.800824 3.955391 6.607368 11.779520 2.181745 13.164252 9.093978 4.282512 6.836648 8.125127 4.150736 1.103692 10.494096 10.179633 11.030705 12.947408 11.924191 4.356924 3.058054 4.806774 4.420394 3.105582 2.523315 13.995645 12.667694 13.670514 5.789771 8.505443 4.226777 3.617480 0.000000 7.647701 10.878980 5.425569 10.333796 12.327977 4.588074 6.434486 2.879499 4.935667 10.548013 9.972741 11.752612 8.686258 2.926065 7.405578 4.322841 6.186929 11.144400 2.213643 12.479156 8.839483 4.066228 6.506117 7.881808 5.065438 1.105756 9.817770 9.941522 10.800401 12.524188 11.487949 3.558897 2.133125 4.959639 4.694777 2.558803 3.103038 13.350665 11.882496 12.927374 4.965263 8.324192 5.178938 4.810203 1.788207 0.000000 8.868050 12.411300 7.052713 11.984191 13.915200 5.726538 6.393382 3.470078 6.427077 12.017997 11.387085 13.136207 10.159637 4.135389 8.851933 4.620396 7.709490 12.722428 2.184554 13.880239 10.373395 5.380925 8.094181 9.453910 5.147054 1.105706 11.286802 11.239386 12.215671 13.913720 12.769566 4.705481 3.663496 5.521691 4.690567 2.520854 2.473070 14.692053 13.263148 14.405268 6.462180 9.899916 5.524742 4.565558 1.797774 1.779741 0.000000 6.001813 4.106635 6.765017 0.996526 2.393841 8.226621 11.759802 10.170480 6.465393 3.285974 4.040510 4.444037 4.005943 8.851806 4.779764 10.472358 5.379285 1.970681 11.331328 4.690055 3.948607 7.797904 5.269090 4.627001 11.182226 11.606666 3.428579 5.065889 4.218060 4.698351 5.356728 8.593749 8.966630 9.617552 11.232287 11.401567 12.225906 5.731128 4.830956 4.142533 6.425346 5.010518 10.547472 12.052323 11.703766 10.910887 12.603074 0.000000 6.879828 10.501463 8.346937 11.305639 12.244187 4.820986 0.989041 4.481749 6.527637 10.062216 8.929997 10.624927 8.304332 5.499867 7.383166 3.272913 7.123769 11.261239 5.282927 11.783583 8.858033 5.413740 7.851683 8.665636 2.029895 6.342160 9.773646 8.240413 9.479481 11.088765 9.859872 5.961990 6.398263 3.490239 3.534029 5.964803 4.765090 12.245539 11.537181 12.613378 7.030087 9.345465 2.363389 2.493605 6.030597 7.079561 7.007034 12.154671 0.000000 C17H23I3N2O4 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 0 676.9063100000005 AuxInfo=1/0/N:20,26,12,19,16,25,11,24,14,10,13,21,23,22,15,17,18,2,3,1,9,8,7,6,4,5/CRV:8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,26.1/rA:49IIIOO1O1ONNCCCC3CC3CC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s8;s1s13;s8;s9s15;s4s5s10;s8;s12;s2s13;s6s9s14;s3s17;s21s23;s7s16;s19;s10;s11;s11;s12;s12;s14;s14;s16;s16;s19;s19;s20;s20;s20;s9;s24;s25;s25;s26;s26;s26;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1156314 0.0578737 0.0442843 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= 19900 NPrTT= 98031 LenC2= 15982 LenP2D= 48088. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 309 RedAO= T EigKep= 4.40D-04 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 298 298 298 298 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1104.37263612064 -1103.78021352808 0.592422592558 -1104.40651882078 -0.626305292700 -1104.72572345529 -0.319204634505 -1104.85109775817 -0.125374302886 -1104.88478827744 -0.033690519263 -1104.88800565499 -0.003217377551 -1104.88898777423 -0.000982119244 -1104.88906289446 -0.000075120228 -1104.88907363712 -0.000010742662 -1104.88907675946 -0.000003122336 -1104.88907703239 -0.000000272934 -1104.88907707541 -0.000000043016 -1104.88907708150 -0.000000006088 -1104.88907708224 -0.000000000746 -1104.88907708240 -0.000000000154 -1104.88907708247 -0.000000000070 -1104.88907708 17 1.075705120654e+03 -6.962332769366e+03 2.582224973159e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 309307 IEndB= 309307 NGot= 939524096 MDV= 939327220 LenX= 939327220 LenY= 939231298 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. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523293 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. 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= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 5.80D+02 8.68D+00. AX will form 150 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.74D+02 3.93D+00. 147 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 5.58D-01 7.99D-02. 147 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 4.26D-04 1.23D-03. 102 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 5.90D-08 2.16D-05. 12 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 8.37D-12 1.95D-07. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 3.24D-15 4.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 708 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.783 -6.939 316.568 -35.916 1.553 196.311 591.192 0.416 560.907 -89.252 -8.610 342.734 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8734.900S 2017-07-16T04:44:04.000+02:00 -18.81565 -18.77147 -18.74659 -18.74642 -14.04834 -13.99147 -10.04076 -10.01407 -9.98834 -9.98419 -9.98001 -9.97876 -9.96085 -9.94373 -9.94254 -9.93417 -9.92865 -9.92475 -9.92453 -9.91355 -9.90559 -9.88721 -9.88601 -1.02073 -0.96269 -0.94058 -0.91045 -0.87750 -0.84284 -0.81961 -0.76534 -0.73299 -0.72999 -0.68883 -0.68336 -0.67941 -0.66005 -0.65091 -0.64876 -0.62165 -0.61435 -0.57712 -0.57276 -0.56062 -0.55234 -0.53253 -0.51985 -0.51765 -0.49638 -0.47795 -0.45971 -0.45582 -0.44039 -0.43739 -0.42680 -0.42544 -0.41636 -0.41441 -0.39908 -0.39591 -0.39574 -0.38502 -0.37927 -0.37510 -0.37315 -0.37161 -0.36148 -0.35677 -0.35096 -0.34683 -0.33962 -0.33519 -0.33266 -0.33089 -0.32481 -0.31901 -0.31018 -0.30539 -0.30145 -0.29977 -0.29955 -0.29386 -0.28884 -0.27952 -0.26690 -0.26306 -0.24865 -0.24779 -0.24690 -0.24036 -0.23620 -0.22637 -0.22186 -0.21413 -0.20427 -0.16159 -0.11131 -0.07834 -0.07539 -0.07026 -0.06647 -0.05702 -0.03510 0.00446 0.01452 0.02257 0.03011 0.03163 0.03887 0.04337 0.04591 0.04731 0.05134 0.05878 0.07316 0.07633 0.08609 0.09528 0.10138 0.10392 0.11078 0.11199 0.11908 0.12688 0.12903 0.13285 0.13817 0.13968 0.14272 0.14576 0.14822 0.15223 0.15815 0.15998 0.16339 0.16843 0.17279 0.17735 0.18056 0.18447 0.18740 0.19211 0.19434 0.19751 0.20638 0.21067 0.21257 0.21644 0.21787 0.22360 0.22582 0.23539 0.24024 0.24354 0.25764 0.26822 0.26916 0.27380 0.27755 0.28303 0.28868 0.29468 0.29966 0.30113 0.30437 0.31533 0.32191 0.32693 0.32741 0.33160 0.33907 0.34525 0.34882 0.35928 0.36408 0.36746 0.37246 0.37630 0.38666 0.39037 0.39347 0.39779 0.40450 0.41046 0.41430 0.42853 0.43177 0.43554 0.43989 0.44520 0.45022 0.45804 0.46210 0.46979 0.47852 0.48575 0.48910 0.49306 0.50039 0.50192 0.51090 0.51837 0.53108 0.54905 0.55473 0.57118 0.58133 0.58932 0.60209 0.61740 0.61940 0.64294 0.65850 0.66290 0.67139 0.69332 0.72249 0.72685 0.74155 0.75342 0.77312 0.78075 0.78459 0.79173 0.79631 0.81588 0.82398 0.83342 0.84899 0.85858 0.86237 0.86385 0.87280 0.88482 0.89589 0.89751 0.91231 0.92210 0.93133 0.94725 0.95371 0.96305 0.97836 0.98633 0.99145 1.00355 1.00636 1.01606 1.03292 1.03558 1.04566 1.05780 1.06660 1.07084 1.07923 1.08937 1.10014 1.10477 1.10665 1.12755 1.13415 1.14921 1.16408 1.17210 1.19552 1.22425 1.23049 1.24862 1.26433 1.27684 1.28445 1.29648 1.34670 1.35062 1.36183 1.37159 1.42194 1.49930 1.51684 1.63614 1.65072 1.73749 1.73943 13.21232 13.81935 14.01023 22.28214 22.40733 22.44198 22.50190 22.52643 22.53558 22.54751 22.56425 22.60638 22.62649 22.63131 22.64475 22.65175 22.66324 22.66605 22.67146 22.78356 31.51418 31.53331 41.46055 41.48715 41.54996 41.57150 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 I I I 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 H H H 0.099809 0.131534 0.139514 -0.413739 -0.223517 -0.198690 -0.462204 -0.091804 -0.506530 -0.065752 -0.720849 -0.387042 0.799606 -0.491608 -0.718278 -0.352857 0.754336 0.154819 -0.330883 -0.712587 -0.619868 0.215810 -0.522209 -0.094064 -0.331669 -0.672630 0.258088 0.267086 0.269255 0.230036 0.211260 0.200649 0.252362 0.228452 0.221293 0.184438 0.217985 0.220788 0.212168 0.240719 0.317629 0.276293 0.251967 0.183367 0.236901 0.203335 0.212923 0.378627 0.345731 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 I I I O O O O N N C C C C C C C C C C C C C C C C C 0.099809 0.131534 0.139514 -0.035112 -0.223517 -0.198690 -0.116473 -0.091804 -0.188901 0.192336 -0.184508 0.054253 0.799606 -0.038597 -0.718278 0.096888 0.754336 0.154819 0.071540 -0.038912 -0.619868 0.215810 -0.522209 0.182230 0.103666 -0.019471 0.00000 3.79969283e-01 2.31718724e-01 -1.18705295e+00 3.78783485e+02 -6.93936307e+00 3.16567973e+02 -3.59162288e+01 1.55327347e+00 1.96311034e+02 -6.5440 -5.1946 -1.7270 -0.0004 -0.0004 0.0005 12.3853 15.2133 18.4375 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1813 14.9021 18.3632 21.3281 23.9747 34.8161 36.5546 40.2839 48.3115 56.4206 69.9261 75.2016 86.8780 87.4528 97.7148 101.2174 110.0630 124.9844 141.6328 155.7297 159.8551 164.3437 173.1157 209.3138 211.6344 232.5232 247.1714 251.1213 264.3154 270.4640 276.6162 310.2959 329.0349 339.6829 363.2503 382.6077 394.9395 409.7101 429.0704 453.1390 489.5725 501.3715 510.5184 537.4787 568.4542 575.7333 600.1439 623.3948 632.0610 641.8197 700.2020 718.1354 733.4862 758.9674 774.0279 792.7626 799.4854 813.7611 825.7487 880.7918 905.0020 922.0257 948.3607 949.1805 965.7795 972.8450 993.1541 1006.2526 1014.0774 1016.8920 1038.6704 1061.9627 1074.7920 1084.6896 1102.0737 1103.4799 1128.2668 1140.0229 1150.9786 1161.1316 1187.0915 1217.3851 1221.1853 1238.4615 1243.4468 1252.4635 1260.1067 1273.9228 1274.4839 1292.2368 1309.4108 1312.4602 1317.0194 1336.0276 1337.5449 1343.3209 1363.7938 1370.9076 1376.0418 1388.7962 1394.8072 1406.0028 1412.4342 1439.5830 1445.1398 1457.0875 1468.8281 1471.7561 1472.2344 1478.2445 1478.7489 1485.1639 1488.7712 1492.2294 1521.0296 1545.1934 1648.9845 1659.0327 2769.5999 2848.7385 2944.1476 2953.6916 2980.1552 2983.0243 2984.7697 3003.8299 3013.7967 3023.0837 3027.0931 3032.0129 3043.8179 3053.3325 3069.2620 3072.7041 3076.0844 3085.8311 3094.4839 3184.5846 3498.2875 3503.9419 3584.3298 6.4055 8.0313 10.9461 4.1170 5.2952 6.2038 7.4872 6.9540 5.6212 3.4071 5.6681 3.4271 8.6163 6.0761 3.3127 7.2043 2.5241 3.0903 3.8697 3.9683 29.8139 3.9137 4.5662 1.7759 3.4954 1.1219 1.9561 2.4986 3.7384 3.3416 2.4252 4.5192 3.1062 6.6773 3.8584 3.5728 2.9176 4.2831 3.4084 3.7482 1.8840 1.7607 4.2902 3.5811 4.0318 3.5270 1.6508 3.5888 7.3682 6.7990 5.0198 4.2216 2.4208 3.6986 4.5656 1.4919 1.1798 1.6784 1.9861 1.4141 1.7519 5.1551 2.4799 2.4826 6.6272 2.6019 3.7221 3.2807 6.0240 2.2865 2.3260 2.0821 1.6706 2.4231 1.9164 1.8869 2.2024 2.3505 1.4998 1.5851 1.4708 1.2572 1.5705 1.4687 1.5841 2.7970 1.3624 1.2224 1.2516 1.3183 2.5107 1.4309 2.1222 2.7853 1.5682 1.4595 1.4221 1.7074 1.3939 1.2635 1.2180 1.4333 3.3009 1.9027 1.1524 1.0823 1.0539 1.0772 1.0907 1.0593 1.0501 1.0752 1.0476 1.0798 7.5066 9.5908 7.5820 8.1527 1.0713 1.0720 1.0660 1.0625 1.0365 1.0361 1.0607 1.0614 1.0819 1.0855 1.0877 1.0931 1.0984 1.1040 1.1002 1.0980 1.0992 1.1003 1.1005 1.0933 1.0760 1.0638 1.0667 0.0006 0.0011 0.0022 0.0011 0.0018 0.0044 0.0059 0.0066 0.0077 0.0064 0.0163 0.0114 0.0383 0.0274 0.0186 0.0435 0.0180 0.0284 0.0457 0.0567 0.4489 0.0623 0.0806 0.0458 0.0922 0.0357 0.0704 0.0928 0.1539 0.1440 0.1093 0.2564 0.1981 0.4539 0.3000 0.3082 0.2681 0.4236 0.3697 0.4535 0.2660 0.2608 0.6588 0.6095 0.7676 0.6888 0.3503 0.8217 1.7343 1.6501 1.4501 1.2827 0.7673 1.2553 1.6116 0.5524 0.4443 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