Gaussian 09 GINC-KIMIK2159 CBGUSER 000154965 EM64L-G09RevD.01 31-Aug-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 409.7609999999997 0 1 AuxInfo=1/0/N:29,28,25,27,24,16,15,26,21,23,19,22,18,11,10,20,13,14,17,9,12,1,7,6,8,4,5,3,2/E:(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1,27.1/rA:47ClSOO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;s6;s9;s9;s7s10;s7s11;s6;s10;s11;s3s14;s8;s14;s1s12;s13;s17s18;s18s19;s15;s16;s20s24;s21s25;s2;s3;s6;s15;s16;s19;s21;s22;s23;s24;s25;s26;s27;s8;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11380.inp" -scrdir="/scratch/" chk=000154965.chk nprocshared=12 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 000154965 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 35 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 2 2 3 3 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 23 24 24 25 25 26 27 28 28 28 29 29 29 20 4 5 8 28 17 29 9 14 30 12 13 18 41 10 11 12 15 13 16 20 21 17 19 24 31 25 32 22 22 23 23 33 26 27 34 35 36 26 37 27 38 39 40 42 43 44 45 46 47 1.7329 1.4511 1.4496 1.7222 1.7788 1.363 1.4259 1.4211 1.4012 1.0157 1.347 1.347 1.4276 1.029 1.3986 1.3985 1.4051 1.4059 1.4052 1.4058 1.3924 1.3924 1.4004 1.4002 1.3916 1.0868 1.3916 1.087 1.3948 1.3949 1.3949 1.3949 1.087 1.3971 1.3971 1.0885 1.0876 1.0869 1.3889 1.0856 1.389 1.0856 1.0871 1.0862 1.0916 1.0923 1.0912 1.0945 1.0947 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 17 9 9 14 12 2 2 18 6 6 10 9 9 12 9 9 13 7 7 10 7 7 11 6 6 17 10 10 24 11 11 25 3 3 14 8 8 22 14 14 23 1 1 12 13 13 27 17 17 18 18 18 19 15 15 26 16 16 27 20 20 24 21 21 25 2 2 2 42 42 43 3 3 3 45 45 46 2 2 2 2 2 2 3 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 5 8 28 8 28 28 29 14 30 30 13 18 41 41 10 11 11 12 15 15 13 16 16 10 20 20 11 21 21 17 19 19 24 31 31 25 32 32 14 22 22 22 23 23 23 33 33 12 26 26 27 34 34 18 35 35 19 36 36 26 37 37 27 38 38 24 39 39 25 40 40 42 43 44 43 44 44 45 46 47 46 47 47 120.5519 108.4299 106.8666 110.9378 107.8646 100.1785 116.9986 132.3067 112.7882 114.8733 120.0921 118.2066 115.0893 113.9101 119.7031 119.7289 120.568 117.7797 121.7739 120.4463 117.7727 121.7848 120.4425 121.8927 120.0609 118.0464 121.8948 120.0577 118.0475 121.0054 119.7452 119.2494 120.3769 122.0307 117.5919 120.383 122.0164 117.6 120.4988 119.1324 120.3688 119.9896 120.0114 119.9991 120.3766 121.3455 118.2777 120.7359 117.6085 121.6556 121.6546 119.7692 118.5762 120.0058 119.7665 120.2277 120.0003 120.8635 119.1315 119.5099 120.2223 120.2678 119.5077 120.2435 120.2488 119.9649 120.9106 119.1245 119.9647 119.9379 120.0974 109.0399 107.8754 109.3504 109.7155 111.1892 109.604 110.8885 110.4079 108.245 109.9995 108.6065 108.6266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 28 28 4 4 4 5 5 5 8 8 8 29 29 17 17 17 14 14 30 30 9 9 30 30 13 13 12 12 2 2 41 41 6 6 11 11 6 6 10 10 9 9 15 15 9 9 12 12 9 9 16 16 9 9 13 13 7 7 10 10 7 7 11 11 6 6 19 19 6 6 17 17 10 10 31 31 11 11 32 32 3 3 14 14 8 8 23 23 8 8 22 22 14 14 33 33 1 1 12 12 13 13 34 34 15 15 37 37 16 16 38 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 8 8 8 8 8 8 28 28 28 28 28 28 28 28 28 17 17 29 29 29 9 9 9 9 14 14 14 14 12 12 13 13 18 18 18 18 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 20 20 20 20 21 21 21 21 17 17 17 17 19 19 19 19 24 24 24 24 25 25 25 25 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 18 41 18 41 18 41 42 43 44 42 43 44 42 43 44 14 22 45 46 47 10 11 10 11 17 19 17 19 10 20 11 21 22 23 22 23 12 15 12 15 13 16 13 16 7 20 7 20 24 31 24 31 7 21 7 21 25 32 25 32 1 26 1 26 27 34 27 34 3 22 3 22 23 33 23 33 26 37 26 37 27 38 27 38 18 35 18 35 17 35 17 35 19 36 19 36 18 36 18 36 24 39 24 39 25 40 25 40 20 39 20 39 21 40 21 40 -169.0234 51.6046 -34.5015 -173.8735 79.2271 -60.1449 -55.8032 63.2931 -177.5695 173.2169 -67.6868 51.4505 57.1558 176.2521 -64.6105 -89.9963 89.9304 59.2704 -62.9092 178.3089 -89.9743 90.0594 92.2261 -87.7402 179.937 -0.059 -2.2991 177.7049 -0.0165 179.997 0.019 -179.9922 -109.32 70.6369 30.5093 -149.5338 -179.9721 0.0283 -0.0061 179.9943 179.9744 -0.028 0.0084 -179.9939 0.0101 179.9968 -179.9903 -0.0036 -179.9994 -0.2813 0.0011 179.7191 -0.0148 179.9961 179.9874 -0.0016 -179.9992 0.2978 -0.0015 -179.7046 -0.0304 179.9894 179.9827 0.0025 -179.9863 0.0002 0.003 179.9895 -0.0613 -179.9872 179.9347 0.0089 179.9859 -0.1758 -0.0102 179.8281 0.0027 179.9411 -179.7275 0.2108 0.0034 -179.9333 179.7193 -0.2174 -179.9301 0.0146 -0.0032 179.9414 179.9556 0.0113 -0.0013 -179.9457 -179.9569 0.8321 0.0 -179.2109 0.0058 179.2304 -179.8374 -0.6128 -179.9795 0.0307 0.0012 -179.9885 -0.0011 179.982 -179.9878 -0.0047 -0.0039 179.986 -179.9422 0.0478 -0.0021 -179.9851 179.9346 -0.0485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 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= 23871 NPrTT= 120956 LenC2= 19046 LenP2D= 57556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 3.30D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00372 0.00525 0.00968 0.01035 0.01294 0.01579 0.01848 0.01918 0.01976 0.02034 0.02050 0.02067 0.02086 0.02100 0.02106 0.02120 0.02123 0.02136 0.02147 0.02152 0.02155 0.02158 0.02161 0.02174 0.02183 0.02183 0.02189 0.02198 0.02208 0.02219 0.02220 0.02231 0.02262 0.02341 0.02456 0.02994 0.04654 0.06418 0.06666 0.07213 0.08731 0.09691 0.10243 0.10816 0.11810 0.13360 0.14636 0.15344 0.15743 0.15874 0.15941 0.15997 0.15998 0.16000 0.16001 0.16009 0.16017 0.16064 0.16092 0.16112 0.16166 0.16421 0.16580 0.18232 0.20159 0.21995 0.22106 0.22175 0.22503 0.22613 0.23509 0.23722 0.23983 0.24202 0.24504 0.24618 0.24789 0.24956 0.24981 0.24998 0.25023 0.25150 0.26054 0.27414 0.31701 0.32141 0.34328 0.34356 0.34473 0.34578 0.34641 0.34696 0.34837 0.34995 0.35139 0.35164 0.35198 0.35213 0.35255 0.35310 0.35326 0.35609 0.36963 0.39934 0.40206 0.41390 0.41580 0.41954 0.42250 0.42279 0.42800 0.42867 0.43219 0.44698 0.44948 0.45152 0.45209 0.45546 0.45733 0.45812 0.46080 0.46283 0.46608 0.46903 0.46970 0.47088 0.48903 0.49897 0.52400 0.54026 0.54657 0.54824 0.63895 0.94824 RFO step: Lambda=-1.34426599D-08. 1 2 0.00109614 0.00000066 0.00000046 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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 3.42262 3.07956 3.07604 3.95472 3.66201 2.66191 2.76828 2.67646 2.64643 1.93810 2.57611 2.58841 2.66142 1.96785 2.70830 2.70714 2.77108 2.71608 2.75440 2.71861 2.73419 2.71805 2.71781 2.68518 2.62843 2.06457 2.63336 2.07046 2.64623 2.71062 2.69575 2.65202 2.06539 2.62272 2.62951 2.06735 2.07085 2.06581 2.71003 2.06853 2.71453 2.07000 2.06675 2.06975 2.07597 2.07677 2.07605 2.09123 2.09129 2.07762 2.12491 1.86988 1.87404 1.84806 1.84291 1.89543 2.05848 2.25288 2.03980 1.97871 2.06118 1.97637 1.74378 1.98014 2.13533 2.06072 2.08518 2.04726 2.15173 2.08294 2.05955 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0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00013 -0.00014 0.00003 -0.00004 -0.00010 0.00015 -0.00003 0.00003 -0.00001 0.00002 0.00000 0.00016 0.00006 0.00011 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00008 -0.00010 0.00002 -0.00004 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00003 -0.00002 0.00005 0.00002 -0.00007 0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00011 -0.00003 0.00008 0.00001 0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00141 -0.00165 -0.00138 -0.00162 -0.00144 -0.00169 0.00066 0.00069 0.00067 0.00056 0.00059 0.00057 0.00059 0.00061 0.00060 -0.00020 -0.00018 0.00028 0.00029 0.00028 0.00048 0.00057 0.00010 0.00020 -0.00056 -0.00061 -0.00020 -0.00025 0.00003 0.00008 -0.00012 -0.00009 0.00007 -0.00016 0.00032 0.00009 -0.00006 -0.00011 -0.00016 -0.00021 -0.00002 -0.00002 0.00007 0.00008 0.00011 0.00006 0.00016 0.00011 -0.00004 -0.00005 -0.00009 -0.00010 0.00008 0.00004 0.00007 0.00003 -0.00004 -0.00008 -0.00004 -0.00007 -0.00006 -0.00011 -0.00001 -0.00006 -0.00004 -0.00005 -0.00001 -0.00002 -0.00003 -0.00004 0.00003 0.00001 0.00005 0.00006 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00004 0.00002 -0.00006 -0.00006 -0.00004 -0.00004 -0.00017 -0.00016 0.00007 0.00007 0.00015 0.00022 -0.00007 0.00000 0.00004 -0.00003 0.00002 -0.00005 -0.00007 -0.00004 -0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00005 0.00002 0.00006 0.00004 0.00002 0.00003 0.00005 0.00005 3.42260 3.07954 3.07601 3.95415 3.66208 2.66192 2.76831 2.67644 2.64644 1.93808 2.57609 2.58841 2.66141 1.96781 2.70828 2.70716 2.77107 2.71607 2.75437 2.71860 2.73419 2.71805 2.71779 2.68518 2.62842 2.06457 2.63335 2.07046 2.64626 2.71056 2.69575 2.65200 2.06538 2.62272 2.62950 2.06736 2.07083 2.06581 2.71001 2.06852 2.71452 2.07000 2.06674 2.06974 2.07596 2.07675 2.07605 2.09121 2.09128 2.07761 2.12503 1.86973 1.87407 1.84802 1.84281 1.89558 2.05845 2.25292 2.03979 1.97873 2.06118 1.97653 1.74383 1.98025 2.13531 2.06074 2.08517 2.04726 2.15173 2.08293 2.05954 2.15344 2.07004 2.15919 2.08023 2.04332 2.15155 2.05304 2.07844 2.03197 2.18395 2.06583 2.10666 2.08597 2.09053 2.10661 2.09155 2.08455 1.97797 2.18987 2.11531 2.15263 2.05389 2.07647 2.10803 2.08639 2.08845 2.07252 2.07544 2.13515 2.10714 2.04180 2.13422 2.09187 2.10744 2.08339 2.10772 2.06449 2.11089 2.10940 2.09823 2.07556 2.10474 2.09310 2.08523 2.08584 2.09692 2.10031 2.09827 2.09867 2.08610 1.86217 1.82919 1.86336 1.96069 1.97732 1.95908 1.93522 1.93705 1.83936 1.91810 1.91445 1.91827 2.87341 0.76167 -1.11780 3.05365 0.85424 -1.25750 -0.80836 1.27419 -2.92773 -3.09970 -1.01715 1.06411 1.20801 -2.99263 -0.91136 3.10498 -0.02810 1.09670 -1.04035 -3.11617 -0.96230 2.24689 2.35574 -0.71825 3.12745 -0.07295 -0.18557 2.89722 -0.01855 -3.12674 -0.04047 3.11992 -1.84799 1.31466 0.12420 -2.99634 -3.12698 -0.03978 -0.05391 3.03330 3.07742 -0.08370 0.00143 3.12350 0.06581 -3.10854 -3.02363 0.08521 3.13321 -0.01703 -0.06383 3.06912 0.04926 -3.11140 -3.07376 0.04877 3.11683 -0.05806 -0.04440 3.06389 -0.06707 3.06111 3.10573 -0.04927 3.10498 -0.02953 -0.01863 3.13005 -0.00330 3.13019 -3.09024 0.04325 -3.09289 0.02171 -0.01115 3.10345 0.00244 -3.14132 -3.13049 0.00893 0.00927 3.13398 -3.09916 0.02555 3.07667 -0.03092 -0.05578 3.11981 -3.08443 0.02364 0.03586 -3.13927 3.11708 -0.01065 -0.00440 -3.13214 -0.00759 3.11978 -3.12216 0.00521 3.11769 -0.00745 -0.01047 -3.13561 -0.01706 -3.13981 3.11706 -0.00569 0.03553 -3.12255 -3.10392 0.02119 0.02228 -3.13802 -3.10250 0.02038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.005948 0.001096 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.294775e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 2 2 3 3 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 23 24 24 25 25 26 27 28 28 28 29 29 29 20 4 5 8 28 17 29 9 14 30 12 13 18 41 10 11 12 15 13 16 20 21 17 19 24 31 25 32 22 22 23 23 33 26 27 34 35 36 26 37 27 38 39 40 42 43 44 45 46 47 1.8112 1.6296 1.6278 2.0927 1.9379 1.4086 1.4649 1.4163 1.4004 1.0256 1.3632 1.3697 1.4084 1.0413 1.4332 1.4326 1.4664 1.4373 1.4576 1.4386 1.4469 1.4383 1.4382 1.4209 1.3909 1.0925 1.3935 1.0956 1.4003 1.4344 1.4265 1.4034 1.093 1.3879 1.3915 1.094 1.0958 1.0932 1.4341 1.0946 1.4365 1.0954 1.0937 1.0953 1.0986 1.099 1.0986 1.1066 1.1067 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 8 17 9 9 14 12 2 2 18 6 6 10 9 9 12 9 9 13 7 7 10 7 7 11 6 6 17 10 10 24 11 11 25 3 3 14 8 8 22 14 14 23 1 1 12 13 13 27 17 17 18 18 18 19 15 15 26 16 16 27 20 20 24 21 21 25 2 2 2 42 42 43 3 3 3 45 45 46 2 2 2 2 2 2 3 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 5 8 28 8 28 28 29 14 30 30 13 18 41 41 10 11 11 12 15 15 13 16 16 10 20 20 11 21 21 17 19 19 24 31 31 25 32 32 14 22 22 22 23 23 23 33 33 12 26 26 27 34 34 18 35 35 19 36 36 26 37 37 27 38 38 24 39 39 25 40 40 42 43 44 43 44 44 45 46 47 46 47 47 121.7483 107.136 107.3745 105.8861 105.5911 108.6001 117.9423 129.0806 116.8718 113.372 118.0971 113.2379 99.911 113.4537 122.3452 118.0708 119.4722 117.2993 123.2849 119.3437 118.0034 123.3818 118.6056 123.7123 119.1878 117.0739 123.2745 117.6314 119.0856 116.4224 125.1331 118.3622 120.7017 119.5178 119.7786 120.6986 119.8359 119.4384 113.3285 125.4719 121.1978 123.3322 117.685 118.9718 120.7832 119.5411 119.6578 118.7474 118.9135 122.3347 120.7297 116.9879 122.2811 119.8569 120.7484 119.3663 120.7623 118.2908 120.9422 120.8606 120.2194 118.9199 120.5928 119.9249 119.4753 119.5102 120.1442 120.3389 120.2224 120.2436 119.5253 106.695 104.811 106.7643 112.3348 113.2916 112.2445 110.8809 110.9852 105.3862 109.8988 109.6901 109.9085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 28 28 4 4 4 5 5 5 8 8 8 29 29 17 17 17 14 14 30 30 9 9 30 30 13 13 12 12 2 2 41 41 6 6 11 11 6 6 10 10 9 9 15 15 9 9 12 12 9 9 16 16 9 9 13 13 7 7 10 10 7 7 11 11 6 6 19 19 6 6 17 17 10 10 31 31 11 11 32 32 3 3 14 14 8 8 23 23 8 8 22 22 14 14 33 33 1 1 12 12 13 13 34 34 15 15 37 37 16 16 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 8 8 8 8 8 8 28 28 28 28 28 28 28 28 28 17 17 29 29 29 9 9 9 9 14 14 14 14 12 12 13 13 18 18 18 18 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 20 20 20 20 21 21 21 21 17 17 17 17 19 19 19 19 24 24 24 24 25 25 25 25 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 18 41 18 41 18 41 42 43 44 42 43 44 42 43 44 14 22 45 46 47 10 11 10 11 17 19 17 19 10 20 11 21 22 23 22 23 12 15 12 15 13 16 13 16 7 20 7 20 24 31 24 31 7 21 7 21 25 32 25 32 1 26 1 26 27 34 27 34 3 22 3 22 23 33 23 33 26 37 26 37 27 38 27 38 18 35 18 35 17 35 17 35 19 36 19 36 18 36 18 36 24 39 24 39 25 40 25 40 20 39 20 39 21 40 21 164.7151 43.7354 -63.9663 175.054 49.0268 -71.9529 -46.3534 72.9661 -167.7852 -177.6315 -58.312 60.9367 69.1803 -171.5002 -52.2514 177.9138 -1.5997 62.8205 -59.6243 -178.5594 -55.1632 128.7048 134.968 -41.1639 179.2216 -4.1447 -10.6206 166.0131 -1.0645 -179.1537 -2.3117 178.7634 -105.8858 75.3337 7.0981 -171.6825 -179.1593 -2.2727 -3.0798 173.8069 176.3245 -4.7947 0.0779 178.9588 3.764 -178.1095 -173.2504 4.876 179.5214 -0.973 -3.6524 175.8531 2.8178 -178.2722 -176.1178 2.7922 178.5836 -3.3223 -2.5419 175.5523 -3.8392 175.3952 177.9459 -2.8197 177.9045 -1.6889 -1.0669 179.3397 -0.1876 179.3492 -177.0593 2.4775 -177.2123 1.2402 -0.6382 177.8143 0.1397 -179.9838 -179.3646 0.512 0.5306 179.5649 -177.5711 1.4632 176.2837 -1.7681 -3.194 178.7542 -176.7151 1.3637 2.0506 -179.8706 178.587 -0.6231 -0.2484 -179.4585 -0.437 178.7521 -178.8877 0.3014 178.6342 -0.4246 -0.5989 -179.6577 -0.9762 -179.8963 178.5952 -0.3249 2.0328 -178.9103 -177.8453 1.2116 1.2755 -179.7966 -177.7631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 409.7609999999997 AuxInfo=1/0/N:29,28,25,27,24,16,15,26,21,23,19,22,18,11,10,20,13,14,17,9,12,1,7,6,8,4,5,3,2/E:(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1,27.1/rA:47ClSOO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;s6;s9;s9;s7s10;s7s11;s6;s10;s11;s3s14;s8;s14;s1s12;s13;s17s18;s18s19;s15;s16;s20s24;s21s25;s2;s3;s6;s15;s16;s19;s21;s22;s23;s24;s25;s26;s27;s8;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.163841 0.000000 9.049164 5.952456 0.000000 12.460674 1.451074 7.191038 0.000000 10.088208 1.449592 6.178303 2.519006 0.000000 6.411529 6.617673 2.814037 7.957743 6.271444 0.000000 2.970421 9.706668 6.975473 10.979284 8.891718 4.191207 0.000000 10.836982 1.722214 4.822158 2.579102 2.617559 5.629128 8.985404 0.000000 5.121121 7.546561 4.218492 8.876078 6.990150 1.421091 2.770117 6.661671 0.000000 4.010712 7.925784 5.054107 9.301592 7.164302 2.438253 2.405893 7.314279 1.398559 0.000000 5.265624 8.355161 5.056231 9.592887 7.847607 2.438555 2.406031 7.316240 1.398540 2.429261 0.000000 2.721724 9.042252 6.411321 10.378401 8.170205 3.707036 1.346979 8.476202 2.400385 1.405050 2.764933 0.000000 4.311850 9.406367 6.412994 10.630151 8.752631 3.707259 1.347005 8.477861 2.400367 2.764821 1.405153 2.334140 0.000000 7.368029 5.264986 2.399225 6.581152 5.035887 1.401201 5.238155 4.227990 2.581367 3.448927 3.449829 4.726761 4.727428 0.000000 4.504160 7.492779 4.895194 8.916933 6.685935 2.843287 3.681442 7.112175 2.450145 1.405894 3.725598 2.439804 4.170137 3.572898 0.000000 6.615577 8.381295 4.899887 9.519327 8.086736 2.843978 3.681401 7.116477 2.450139 3.725556 1.405758 4.170110 2.439729 3.574873 4.900080 0.000000 8.636902 4.873980 1.363018 6.145111 4.997805 2.438427 6.552170 3.721371 3.814308 4.656279 4.657688 5.998716 5.999818 1.400369 4.550280 4.553452 0.000000 9.597916 2.707087 3.653510 3.877330 3.017546 4.201513 7.664305 1.427622 5.257851 5.954328 5.955832 7.150761 7.151997 2.800368 5.815376 5.818717 2.416027 0.000000 7.284865 4.618335 3.667258 5.875143 4.180854 2.422928 5.266158 3.721557 3.056856 3.738930 3.739529 4.818355 4.818813 1.400159 3.928035 3.929353 2.416103 2.416008 0.000000 1.732866 9.664343 7.388623 11.009760 8.659797 4.836523 2.373182 9.311871 3.665354 2.398449 4.157262 1.392370 3.607895 5.770888 2.772184 5.562477 6.989479 8.042480 5.794737 0.000000 5.073831 10.346900 7.391638 11.487769 9.748490 4.836914 2.373159 9.314948 3.665355 4.157143 2.398545 3.607857 1.392362 5.772029 5.562497 2.772158 6.991446 8.044728 5.795513 4.746111 0.000000 9.667104 3.689586 2.377915 4.867416 4.110445 3.711488 7.650907 2.444279 5.001383 5.781813 5.783465 7.094984 7.096326 2.425203 5.586176 5.589892 1.394833 1.394874 2.789740 8.030907 8.033352 0.000000 8.481044 3.344586 4.152739 4.521772 3.065522 3.701402 6.583278 2.444545 4.450867 5.072385 5.073430 6.129616 6.130462 2.425166 5.092209 5.094495 2.789827 1.394870 1.394891 7.015924 7.017422 2.415978 0.000000 3.984415 8.258493 6.146408 9.667871 7.302435 4.234855 4.168389 8.113097 3.716169 2.427317 4.856340 2.821620 4.996076 4.895935 1.391621 6.133779 5.820734 6.906297 5.100528 2.412333 6.354897 6.761123 6.152088 0.000000 7.125398 9.442695 6.151912 10.486790 9.169562 4.235507 4.168359 8.118636 3.716143 4.856259 2.427240 4.996040 2.821564 4.898025 6.133764 1.391582 5.824363 6.910414 5.101983 6.354882 2.412340 6.765625 6.154839 7.282859 0.000000 2.683044 9.319421 7.287290 10.693158 8.275521 5.058097 3.658979 9.159917 4.185010 2.786695 5.026837 2.435671 4.769707 5.851564 2.402023 6.408960 6.925627 7.946117 5.923656 1.397124 6.012304 7.897631 7.035573 1.388887 7.375776 0.000000 6.459157 10.372484 7.291946 11.431146 9.945331 5.058668 3.658902 9.164742 4.185000 5.026715 2.786708 4.769630 2.435596 5.853304 6.408950 2.402029 6.928674 7.949638 5.924862 6.012253 1.397059 7.901456 7.037911 7.375760 1.388964 7.204978 0.000000 11.604901 1.778809 5.603664 2.601462 2.616775 6.819358 10.266382 2.685687 7.907828 8.211353 8.897629 9.449899 10.029112 5.547919 7.548380 8.981421 4.841346 3.343052 5.306892 9.999236 11.087214 3.699871 4.291034 8.256006 10.166961 9.470553 11.158855 0.000000 9.064637 6.343130 1.425906 7.640044 6.479481 3.431346 7.367910 5.533646 4.717369 5.215997 5.779692 6.594110 7.031267 3.236359 4.711738 5.891157 2.378157 4.452318 4.469367 7.361832 8.143045 3.213666 4.964562 5.769793 7.202508 7.021585 8.227434 5.653442 0.000000 6.855003 7.173411 2.406713 8.515237 6.951377 1.015738 4.679023 6.133016 2.041911 2.954426 2.924460 4.198337 4.178179 2.047527 3.229639 3.174337 2.565331 4.725587 3.306343 5.283066 5.250533 3.953538 4.470105 4.575207 4.517282 5.447129 5.399153 7.169766 2.903848 0.000000 5.589851 6.772583 4.041973 8.217714 6.091566 2.541889 4.585023 6.391240 2.731871 2.185932 4.123843 3.436152 4.853483 3.017404 1.086769 5.083950 3.750023 5.112230 3.565878 3.858503 6.227236 4.749683 4.605740 2.125711 6.417010 3.371770 6.901916 6.661251 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7.355240 2.473009 5.292205 6.056220 1.400327 1.434397 2.839551 7.907944 8.471926 0.000000 8.209396 3.529185 4.225296 4.972254 3.347970 3.767933 6.807401 2.425972 4.511484 4.721853 5.613208 5.948557 6.666210 2.455546 4.311763 6.045870 2.823055 1.426530 1.403388 6.569729 7.880215 2.464704 0.000000 4.104633 7.243889 6.357474 8.853771 6.354304 4.369705 4.228030 7.269669 3.786737 2.458008 4.930434 2.868307 5.051733 4.559259 1.390908 6.264162 5.704325 6.197488 4.259034 2.437954 6.445184 6.405961 5.176523 0.000000 7.206531 10.717668 5.781236 12.107720 10.589687 4.284304 4.217325 9.196759 3.790239 4.935112 2.461393 5.042001 2.849587 5.385726 6.263509 1.393514 6.121623 7.898739 6.116730 6.452913 2.451913 7.352943 7.332281 7.386946 0.000000 2.763562 8.502448 7.471909 10.102534 7.488301 5.218270 3.703943 8.474012 4.292615 2.860361 5.120959 2.483501 4.825521 5.609757 2.457145 6.546145 6.872449 7.399602 5.266175 1.387885 6.088576 7.649821 6.257955 1.434084 7.478105 0.000000 6.495967 11.617318 6.977208 13.067115 11.319762 5.143011 3.682166 10.213567 4.290435 5.116580 2.859052 4.802443 2.459756 6.311866 6.535543 2.458213 7.229068 8.904438 6.886774 6.088167 1.391478 8.475047 8.169921 7.466716 1.436466 7.282352 0.000000 10.833464 1.937851 5.830242 2.880454 2.846141 6.599415 9.963560 3.274436 7.573447 7.496960 8.914316 8.826193 10.000090 5.408359 6.430788 9.403195 4.888429 3.549806 5.107499 9.090072 11.339493 3.945828 4.236250 6.861122 10.783887 8.241049 11.688368 0.000000 10.582330 6.569256 1.464912 7.545465 7.427903 4.081833 8.290215 5.277381 5.462810 6.446042 6.122297 7.817000 7.552268 3.732923 6.402675 5.745941 2.462524 4.343108 4.913050 8.891149 8.429490 2.911924 5.154549 7.671991 6.854985 8.846090 8.134571 5.990391 0.000000 7.298896 7.334846 2.112239 8.756662 7.449772 1.025597 4.820318 6.098393 2.090676 3.297493 2.686351 4.500175 4.083426 2.037791 3.821518 2.714049 2.480062 4.709638 3.354179 5.740574 5.074208 3.875730 4.482779 5.200604 4.039553 6.037501 5.058677 7.007846 3.488709 0.000000 5.734596 5.939528 4.255387 7.556889 5.472488 2.666914 4.671972 5.645712 2.773207 2.192426 4.189986 3.495781 4.924230 2.626035 1.092525 5.222353 3.603235 4.430187 2.708476 3.923752 6.345966 4.372801 3.686949 2.153522 6.539677 3.445786 7.024522 5.455533 5.538170 3.447162 0.000000 7.578972 8.787990 3.683686 10.134479 8.844436 2.578314 4.672581 7.229695 2.783506 4.204401 2.199651 4.929647 3.486650 3.497820 5.235007 1.095641 4.022497 5.922986 4.447986 6.357452 3.940862 5.248643 5.565424 6.553036 2.154787 7.045559 3.448041 8.803982 4.787089 2.184597 5.180417 0.000000 6.134987 5.467876 4.554239 7.000841 4.871288 2.772648 4.709266 4.588603 2.846377 2.825410 3.914948 3.875019 4.718095 2.178311 2.784269 4.697600 3.449119 3.447052 1.092956 4.558838 5.987617 3.932417 2.163792 3.705723 5.934915 4.504158 6.500760 5.875914 5.870858 3.755176 2.678938 4.586507 0.000000 4.761279 12.109923 8.168919 13.648477 11.541235 5.886406 2.581300 10.986199 4.641527 4.852649 3.470354 3.940929 2.166511 7.052206 6.238908 3.939673 8.219261 9.677583 7.368152 4.870918 1.093997 9.447768 8.706656 6.802045 3.460488 6.220699 2.181525 12.154355 9.479732 6.082496 7.013632 5.034220 6.714854 0.000000 10.687881 4.119257 2.785792 5.005861 5.158855 4.587379 8.784085 2.754722 5.941058 6.629638 6.898466 8.067089 8.280780 3.469469 6.262599 6.807307 2.175067 2.190898 3.935352 8.930528 9.348564 1.095844 3.455972 7.362912 8.057233 8.645724 9.256314 3.971278 2.609139 4.567583 5.292717 5.911326 5.028203 10.353212 0.000000 8.304555 3.387385 5.317805 4.755242 2.828590 4.673625 7.196810 2.614533 5.212573 5.232745 6.278813 6.307820 7.186542 3.450872 4.766844 6.795722 3.915787 2.169846 2.177656 6.763079 8.393448 3.447287 1.093181 5.406558 8.028230 6.384594 8.764652 4.465888 6.222755 5.465851 4.284486 6.405144 2.506320 9.143316 4.347739 0.000000 4.947684 6.838330 6.704482 8.405241 5.908091 5.036852 5.320968 7.170817 4.681492 3.452396 5.916396 3.962463 6.126483 5.008274 2.159957 7.198631 5.987934 6.231034 4.632629 3.420038 7.528050 6.511205 5.312527 1.094618 8.376246 2.184726 8.522497 6.323880 7.913436 5.842323 2.484462 7.388847 4.223172 7.893441 7.402788 5.471715 0.000000 8.296037 11.177390 6.014518 12.490301 11.173493 4.940843 5.311611 9.529418 4.683149 5.920774 3.454377 6.118218 3.944623 5.939220 7.197713 2.159806 6.476198 8.282400 6.738378 7.537413 3.436086 7.651777 7.856211 8.376930 1.095398 8.535547 2.193583 11.275806 6.909819 4.546367 7.373819 2.478587 6.673717 4.361370 8.249684 8.584826 9.336992 0.000000 2.884613 9.023084 8.479922 10.584778 7.895253 6.289797 4.577678 9.192847 5.386103 3.953894 6.185254 3.471437 5.789366 6.612119 3.443838 7.616619 7.843875 8.206740 6.177521 2.155657 6.978933 8.540723 7.054354 2.199360 8.506938 1.093676 8.228140 8.747924 9.826909 7.110356 4.343295 8.135731 5.403960 6.993433 9.524008 7.070908 2.515976 9.575242 0.000000 7.196143 12.657692 7.928116 14.086275 12.368264 6.211081 4.562082 11.201684 5.385625 6.184223 3.954161 5.770874 3.454828 7.366436 7.608643 3.441669 8.236235 9.912936 7.937498 6.985977 2.161263 9.470033 9.195141 8.499160 2.194018 8.233572 1.095265 12.757729 9.015308 6.072150 8.116056 4.339586 7.545682 2.527507 10.219079 9.771454 9.565006 2.515283 9.138484 0.000000 11.471977 2.492825 5.049104 2.956894 3.753463 6.169363 9.932082 1.041341 7.317748 7.760121 8.340311 9.109590 9.599589 4.806888 7.232177 8.391992 4.010857 2.057985 4.509361 9.770667 10.717337 2.625654 3.327865 8.089312 9.630006 9.337876 10.735977 3.407452 5.037472 6.454522 6.337883 7.587639 5.457888 11.653663 2.442212 3.637834 7.975128 9.870274 10.079503 11.703038 0.000000 11.691875 2.487010 5.803490 2.962266 3.755447 6.990906 10.633683 3.477009 8.094423 8.168889 9.384641 9.553011 10.558637 5.808595 7.180325 9.736563 5.030098 3.859875 5.701678 9.919245 11.855129 3.987263 4.826655 7.723905 11.100309 9.128604 12.097436 1.098554 5.690711 7.258396 6.149687 9.042502 6.579498 12.722708 3.708385 5.174022 7.232480 11.504733 9.685642 13.148123 3.271533 0.000000 11.072151 2.460048 6.800629 3.146251 2.982083 7.394075 10.482941 4.190696 8.260280 8.018348 9.642936 9.274743 10.642245 6.258602 6.832201 10.238790 5.866835 4.523004 5.864463 9.377263 12.019124 5.002556 5.024461 7.054234 11.627400 8.401001 12.460033 1.098980 6.998322 7.856285 5.921232 9.704609 6.512865 12.779486 5.065460 5.102897 6.370426 12.175260 8.780881 13.541702 4.380637 1.825421 0.000000 9.874898 2.488030 5.015433 3.773378 3.034875 5.614561 8.949550 3.320454 6.561160 6.467737 7.921892 7.812299 8.992389 4.501243 5.398612 8.462067 4.086426 3.139269 4.301265 8.108773 10.342672 3.381591 3.663601 5.890665 9.851463 7.294365 10.721024 1.098598 5.352136 6.038468 4.396976 7.910120 5.060919 11.150027 3.604049 4.062226 5.410481 10.385529 7.856793 11.797901 3.610082 1.835254 1.824492 0.000000 10.926173 6.090068 2.127489 6.997930 7.057346 4.629378 8.848806 5.089860 6.011932 6.812360 6.844092 8.232542 8.241395 4.121626 6.536976 6.634656 2.790973 4.301306 5.176902 9.180115 9.218903 2.910243 5.250302 7.702078 7.807025 8.970897 9.033397 5.268517 1.106629 4.166619 5.570158 5.732605 6.179450 10.240111 2.399390 6.281068 7.791521 7.933093 9.888203 9.951325 4.771010 4.866257 6.235674 4.694261 0.000000 11.184167 6.530547 2.128809 7.361253 7.489471 4.597154 8.811771 5.006904 5.979983 7.039901 6.547176 8.396245 8.002897 4.088255 7.063342 6.025671 2.769965 4.236583 5.114772 9.512240 8.810823 2.887895 5.174203 8.353461 7.064581 9.509430 8.412202 6.222179 1.106661 4.066127 6.217198 4.984529 6.106590 9.885182 2.412886 6.188998 8.614336 7.003736 10.502582 9.249278 4.650079 5.856472 7.286037 5.719456 1.811900 0.000000 10.845893 7.641317 2.051672 8.617213 8.472228 4.458951 8.443480 6.374048 5.740991 6.792821 6.229124 8.086512 7.622918 4.428269 6.870051 5.728235 3.339141 5.406201 5.725767 9.214470 8.382834 3.981837 6.125327 8.152825 6.709584 9.259216 7.992532 6.960565 1.099430 3.666772 6.081070 4.795457 6.603366 9.430356 3.703701 7.208180 8.453124 6.681248 10.256351 8.807892 6.127619 6.638586 7.931714 6.285985 1.803673 1.806117 0.000000 0.2140242 0.0742200 0.0594159 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= 320 321 321 321 322 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 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= 23871 NPrTT= 120956 LenC2= 18762 LenP2D= 56434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 3.53D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 320 320 320 320 320 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -2056.36497165850 -2056.61623964556 -0.251267987060 -2056.86922534940 -0.252985703844 -2053.45770486389 3.411520485512 -2056.66937105479 -3.211666190905 -2057.06064249416 -0.391271439362 -2057.08913331183 -0.028490817675 -2057.09606265858 -0.006929346751 -2057.09695709948 -0.000894440902 -2057.09749181848 -0.000534718994 -2057.09756310016 -0.000071281685 -2057.09757078134 -0.000007681173 -2057.09760167440 -0.000030893069 -2057.09760142081 0.000000253593 -2057.09760223955 -0.000000818734 -2057.09760250775 -0.000000268206 -2057.09760258369 -0.000000075942 -2057.09760258834 -0.000000004647 -2057.09760258908 -0.000000000738 -2057.09760258922 -0.000000000143 -2057.09760258919 0.000000000027 -2057.09760259 21 2.052160080454e+03 -1.077327682901e+04 3.693981796463e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1740668855. IVT= 375692 IEndB= 375692 NGot= 2818572288 MDV= 1098080066 LenX= 1098080066 LenY= 1097962661 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= 58653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.87156120e-01 2.67879601e-01 -2.98307583e+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 17 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031349344 -0.004193387 0.016437799 -0.004580118 0.041063816 -0.110810251 -0.015184521 0.031298461 -0.027256167 0.146842196 0.045840618 0.087177302 -0.124411823 -0.101914867 0.074066727 0.005017275 0.003692247 -0.027592004 -0.025384589 -0.005886352 0.013754285 -0.023497297 0.040132154 -0.011229092 0.023447817 0.003010104 0.005093886 0.025612865 0.002401688 -0.012784081 0.026087510 0.002037846 -0.013906696 -0.016376616 0.021170875 0.010165369 -0.009691991 -0.014401809 0.002677038 -0.033863969 -0.006665167 0.012652905 0.013454352 -0.023302424 -0.010435117 0.006928679 0.028684504 -0.000986026 0.017154063 -0.002249179 0.015299291 0.013589867 0.003910005 0.008572766 0.004819613 -0.001971751 0.013047752 0.009524343 -0.040407861 -0.009445877 -0.026007034 0.031397480 0.017353884 0.001049885 -0.000804969 -0.004942345 -0.008713125 -0.002530587 0.012167530 0.023552804 0.010829344 -0.011851329 0.026745741 0.002786573 -0.014326929 -0.024357430 -0.003009221 0.012957082 -0.028077432 -0.012729882 0.013967138 0.012394522 -0.022916951 -0.037249127 0.001073934 -0.012341792 -0.011602536 0.003641607 0.004623748 -0.008151273 0.004096263 0.006521699 -0.000512157 0.005280677 -0.004885751 -0.002639539 -0.005878774 -0.000652393 0.000475621 -0.002906025 -0.005035209 0.000992436 0.002834300 0.001516185 -0.005995562 0.003361554 -0.000252314 0.003470873 0.002938902 -0.004731542 -0.001948115 0.002870750 0.005780960 -0.000883265 -0.004923630 -0.003028720 0.002392235 -0.004240640 0.003656441 0.002712955 0.004237256 -0.002183729 0.007497889 0.003172370 0.003040578 -0.002637367 0.003039755 -0.005171328 -0.000048462 -0.004474001 0.000065474 -0.003300249 -0.004810963 -0.009412332 0.001926723 0.007008423 -0.006505740 -0.000117448 -0.001048001 0.003724458 -0.004208470 0.146842196 0.026926162 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2057.20742246453 -2057.20743156813 -0.000009103602 -2057.20742541593 0.000006152200 -2057.20743183272 -0.000006416785 -2057.20743213730 -0.000000304582 -2057.20743214920 -0.000000011901 -2057.20743216730 -0.000000018103 -2057.20743216802 -0.000000000720 -2057.20743216809 -0.000000000068 -2057.20743216802 0.000000000076 -2057.20743217 10 2.049074105951e+03 -1.060583511480e+04 3.612554028100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1740668855. IVT= 375692 IEndB= 375692 NGot= 2818572288 MDV= 1098080066 LenX= 1098080066 LenY= 1097962661 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= 58653 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 Cl 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97481 1.00973 1.09353 0.91808 1.78664 1.80294 1.79778 0.22862 0.22712 0.22805 0.71762 0.92806 0.85632 0.65767 0.93835 0.88003 0.74113 1.22724 0.97896 1.00489 1.16383 0.58018 1.79563 1.79780 1.79595 0.20858 0.21036 0.20980 0.68933 0.69332 0.68102 0.27703 0.54670 0.42534 1.13228 0.85944 0.93804 0.90503 1.15617 1.25401 1.02949 0.37564 0.43164 0.23186 1.13289 0.85890 0.98064 1.01954 0.81518 1.19243 1.24396 0.28771 0.49640 0.51729 1.13287 0.85892 0.98007 1.02053 1.07530 1.09630 1.08374 0.42451 0.44048 0.42140 1.15903 0.83119 0.80913 0.77454 0.94957 1.14118 1.04747 0.09362 0.41442 0.26588 1.15976 0.83022 0.88672 0.77741 1.09677 0.92632 0.89865 0.23043 -0.06908 0.25676 1.15993 0.83020 0.87911 0.91275 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0.26280 0.51074 0.25840 0.51202 0.23808 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 Cl S O O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.013195 0.972927 -0.313607 -0.544947 -0.534115 -0.486028 0.006049 -0.470005 0.237156 0.253173 0.242072 -0.010812 -0.080220 0.270633 -0.355606 -0.383361 0.176989 0.278815 -0.292820 -0.232050 -0.305430 -0.480203 -0.333330 -0.252966 -0.256110 -0.260541 -0.231911 -0.768892 -0.525626 0.347003 0.269381 0.232447 0.276907 0.273240 0.243774 0.287865 0.238273 0.231478 0.260460 0.236708 0.261565 0.258556 0.297125 0.272801 0.225616 0.230860 0.249904 0.00000 -1.95637256e-01 1.59837115e+00 -3.64428432e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4973 4.0627 -9.2628 10.1268 -230.3576 -165.1488 -182.5377 0.9549 -35.3146 -0.3700 -37.6763 27.5326 10.1437 0.9549 -35.3146 -0.3700 -372.7034 149.8344 -125.2790 -58.4818 213.1708 -264.0791 -12.6714 91.0223 -66.9815 28.3035 -19243.7187 -4155.6011 -1870.1883 843.2013 -829.9211 475.4071 768.0305 218.0313 789.6556 -3312.1051 -3234.8816 -1115.0360 564.5501 -33.5337 353.2197 0 -2057.2074322 7.701E-9 7.692E-6 -28.0113844,20.4698047,7.5415797,0.7099252,-26.2555776,-0.275123 C01 [X(C21H18Cl1N3O3S1)] -0.1956373 1.5983712 -3.6442843 @ 0.000001561 0.000002701 -0.000000126 0.000022164 0.000009216 0.000025686 -0.000013867 -0.000004080 -0.000008538 -0.000026889 0.000005611 -0.000010845 0.000001887 0.000013200 -0.000014764 -0.000000105 -0.000000279 -0.000010017 0.000008161 -0.000002081 0.000000074 -0.000017229 -0.000020133 0.000005780 -0.000004988 -0.000006143 0.000010477 -0.000002599 0.000009517 -0.000000744 -0.000005519 -0.000002128 -0.000001474 -0.000006551 0.000006578 0.000000853 0.000005897 -0.000001091 -0.000006182 0.000007880 0.000001731 0.000002314 -0.000001386 -0.000009824 0.000002950 -0.000006940 -0.000004722 -0.000000643 0.000005651 -0.000009862 0.000015256 0.000023780 0.000029119 -0.000016375 -0.000002751 -0.000001181 0.000009329 0.000007636 -0.000002912 0.000000394 0.000002646 0.000006306 -0.000004316 0.000005340 -0.000011939 0.000003321 -0.000016008 -0.000005335 -0.000001720 0.000006360 0.000003134 -0.000000513 0.000003562 -0.000001213 -0.000004789 -0.000005767 0.000004894 0.000003262 -0.000003175 -0.000004436 -0.000000056 0.000001392 -0.000016924 -0.000005786 0.000008468 0.000004043 -0.000009530 0.000000169 -0.000003619 0.000005523 -0.000000418 0.000002146 0.000000516 -0.000003058 0.000002381 -0.000001594 0.000002082 0.000001185 -0.000002017 0.000000616 -0.000003310 -0.000001485 -0.000003843 0.000002016 0.000002493 0.000008191 0.000004899 -0.000002516 -0.000001041 0.000001159 0.000002434 -0.000002595 -0.000001638 -0.000002417 0.000002744 0.000001204 0.000002560 0.000001831 -0.000000290 -0.000004949 -0.000002176 -0.000000025 0.000007148 0.000002168 -0.000000634 0.000003279 -0.000002642 0.000005204 0.000007247 0.000001410 0.000003927 0.000002144 -0.000003311 0.000000044 -0.000000846 -0.000000579 -0.000002838 -0.000000898 0.000001843 -0.000003579 0.000000100 409.7609999999997 AuxInfo=1/0/N:29,25,27,24,16,15,26,21,23,19,22,18,11,10,20,13,14,17,9,12,1,8,7,6,3;28,4,5,2/E:;(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2;2.1,3.1,4.3/rA:47ClS3OO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;;s6;s9;s9;s7s10;s7s11;s6;s10;s11;s3s14;s8;s14;s1s12;s13;s17s18;s18s19;s15;s16;s20s24;s21s25;s2;s3;s6;s15;s16;s19;s21;s22;s23;s24;s25;s26;s27;s8;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000154965 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H18ClN3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 409.7609999999997 0 1 AuxInfo=1/0/N:29,25,27,24,16,15,26,21,23,19,22,18,11,10,20,13,14,17,9,12,1,8,7,6,3;28,4,5,2/E:;(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2;2.1,3.1,4.3/rA:47ClS3OO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;;s6;s9;s9;s7s10;s7s11;s6;s10;s11;s3s14;s8;s14;s1s12;s13;s17s18;s18s19;s15;s16;s20s24;s21s25;s2;s3;s6;s15;s16;s19;s21;s22;s23;s24;s25;s26;s27;s8;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14725.inp" -scrdir="/scratch/" chk=000154965-Freq.chk nprocshared=12 mem=21GB #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 000154965 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 35 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000141 0.000041 0.103609 0.025216 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.116579e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2886.9995175521 342 792 342 111 111 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 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 0 409.7609999999997 AuxInfo=1/0/N:29,25,27,24,16,15,26,21,23,19,22,18,11,10,20,13,14,17,9,12,1,8,7,6,3;28,4,5,2/E:;(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2;2.1,3.1,4.3/rA:47ClS3OO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;;s6;s9;s9;s7s10;s7s11;s6;s10;s11;s3s14;s8;s14;s1s12;s13;s17s18;s18s19;s15;s16;s20s24;s21s25;s2;s3;s6;s15;s16;s19;s21;s22;s23;s24;s25;s26;s27;s8;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.910194 0.000000 9.140652 6.291513 0.000000 12.506032 1.629631 7.507111 0.000000 9.863964 1.627773 6.848870 2.845514 0.000000 6.598178 6.802389 2.619488 8.295093 6.732757 0.000000 3.010583 10.008471 6.859096 11.601099 9.319823 4.299691 0.000000 10.590296 2.092751 4.992660 3.007491 2.982307 5.664352 9.179816 0.000000 5.283934 7.705711 4.010182 9.259571 7.367912 1.416321 2.884781 6.691099 0.000000 4.157281 7.686323 4.998758 9.299397 7.096110 2.496385 2.495533 7.020959 1.433171 0.000000 5.389668 8.954607 4.751925 10.468119 8.639094 2.442888 2.488249 7.754835 1.432559 2.475169 0.000000 2.809713 8.944006 6.367094 10.558433 8.194817 3.800964 1.363221 8.321264 2.476295 1.466394 2.811927 0.000000 4.374134 10.015704 6.173979 11.565856 9.516409 3.764985 1.369729 8.937463 2.477397 2.822315 1.457565 2.343789 0.000000 7.324390 5.452644 2.378476 6.922022 5.469502 1.400430 5.326501 4.266886 2.543219 3.247157 3.652190 4.640322 4.924909 0.000000 4.642572 6.784675 5.040571 8.413735 6.130541 2.980099 3.774487 6.472137 2.526005 1.437286 3.813735 2.506348 4.252493 3.256829 0.000000 6.746769 9.387923 4.550243 10.804570 9.274804 2.892803 3.766996 7.937736 2.527799 3.818050 1.438626 4.246144 2.490388 4.009584 5.049735 0.000000 8.702037 5.088969 1.408621 6.392572 5.532414 2.412906 6.647876 3.762223 3.781998 4.575201 4.754179 5.997243 6.128627 1.438202 4.443109 4.796917 0.000000 9.449943 2.947684 3.782531 4.216145 3.452549 4.257195 7.882070 1.408362 5.312283 5.713886 6.390269 7.053603 7.600665 2.860267 5.258356 6.604364 2.453231 0.000000 7.064869 4.771760 3.687984 6.284882 4.475852 2.504111 5.458645 3.721439 3.112717 3.384375 4.246687 4.642005 5.293025 1.420936 3.197225 4.802366 2.455419 2.460166 0.000000 1.811174 9.242932 7.459154 10.857368 8.300520 4.979754 2.423962 8.918980 3.781827 2.484971 4.258504 1.446873 3.670581 5.625454 2.831548 5.692832 6.976295 7.749270 5.406400 0.000000 5.114862 11.302140 7.137899 12.819832 10.838672 4.937560 2.402575 10.094777 3.789901 4.260287 2.496304 3.648320 1.438331 6.121123 5.688473 2.846211 7.228583 8.771485 6.539311 4.825887 0.000000 9.652143 3.940771 2.496890 5.103478 4.661785 3.711842 7.797444 2.502218 5.000776 5.634901 6.015558 7.056853 7.355240 2.473009 5.292205 6.056219 1.400327 1.434397 2.839551 7.907945 8.471925 0.000000 8.209395 3.529186 4.225296 4.972255 3.347971 3.767932 6.807401 2.425972 4.511483 4.721853 5.613208 5.948557 6.666209 2.455545 4.311763 6.045870 2.823055 1.426531 1.403387 6.569729 7.880214 2.464704 0.000000 4.104633 7.243889 6.357474 8.853771 6.354304 4.369705 4.228030 7.269670 3.786738 2.458009 4.930435 2.868307 5.051733 4.559259 1.390908 6.264162 5.704326 6.197489 4.259034 2.437954 6.445184 6.405961 5.176524 0.000000 7.206530 10.717668 5.781236 12.107720 10.589688 4.284305 4.217325 9.196759 3.790239 4.935112 2.461393 5.042002 2.849588 5.385726 6.263509 1.393514 6.121623 7.898740 6.116730 6.452914 2.451914 7.352943 7.332280 7.386946 0.000000 2.763561 8.502448 7.471910 10.102534 7.488302 5.218271 3.703943 8.474013 4.292615 2.860361 5.120959 2.483501 4.825521 5.609757 2.457146 6.546145 6.872450 7.399603 5.266176 1.387885 6.088576 7.649821 6.257955 1.434084 7.478106 0.000000 6.495967 11.617319 6.977208 13.067115 11.319763 5.143012 3.682167 10.213567 4.290435 5.116580 2.859052 4.802443 2.459756 6.311867 6.535544 2.458214 7.229069 8.904439 6.886775 6.088167 1.391478 8.475047 8.169921 7.466717 1.436466 7.282353 0.000000 10.833464 1.937851 5.830242 2.880454 2.846141 6.599415 9.963560 3.274436 7.573447 7.496960 8.914317 8.826193 10.000090 5.408359 6.430788 9.403194 4.888429 3.549806 5.107499 9.090072 11.339493 3.945828 4.236250 6.861122 10.783887 8.241049 11.688369 0.000000 10.582330 6.569257 1.464912 7.545465 7.427904 4.081833 8.290216 5.277382 5.462810 6.446043 6.122298 7.817001 7.552269 3.732924 6.402676 5.745941 2.462524 4.343109 4.913051 8.891150 8.429490 2.911924 5.154550 7.671992 6.854986 8.846091 8.134572 5.990392 0.000000 7.298895 7.334847 2.112240 8.756662 7.449773 1.025597 4.820318 6.098394 2.090676 3.297492 2.686351 4.500175 4.083426 2.037792 3.821518 2.714049 2.480063 4.709640 3.354179 5.740574 5.074207 3.875730 4.482779 5.200604 4.039553 6.037501 5.058677 7.007847 3.488710 0.000000 5.734595 5.939528 4.255387 7.556889 5.472488 2.666914 4.671972 5.645712 2.773207 2.192426 4.189987 3.495781 4.924230 2.626035 1.092525 5.222353 3.603235 4.430187 2.708475 3.923752 6.345966 4.372801 3.686948 2.153523 6.539677 3.445786 7.024522 5.455533 5.538171 3.447162 0.000000 7.578972 8.787991 3.683686 10.134479 8.844437 2.578314 4.672580 7.229695 2.783506 4.204401 2.199651 4.929647 3.486649 3.497820 5.235007 1.095641 4.022497 5.922987 4.447987 6.357452 3.940862 5.248643 5.565424 6.553037 2.154787 7.045560 3.448041 8.803983 4.787089 2.184597 5.180417 0.000000 6.134987 5.467877 4.554240 7.000841 4.871288 2.772649 4.709266 4.588603 2.846377 2.825411 3.914948 3.875019 4.718095 2.178311 2.784270 4.697601 3.449120 3.447052 1.092956 4.558838 5.987617 3.932417 2.163792 3.705724 5.934916 4.504158 6.500760 5.875914 5.870859 3.755177 2.678938 4.586507 0.000000 4.761278 12.109924 8.168920 13.648476 11.541235 5.886407 2.581300 10.986198 4.641526 4.852649 3.470353 3.940929 2.166512 7.052206 6.238908 3.939673 8.219262 9.677583 7.368152 4.870918 1.093997 9.447768 8.706656 6.802045 3.460488 6.220699 2.181525 12.154355 9.479732 6.082496 7.013633 5.034219 6.714854 0.000000 10.687880 4.119257 2.785792 5.005861 5.158855 4.587379 8.784085 2.754722 5.941058 6.629638 6.898466 8.067088 8.280779 3.469469 6.262598 6.807306 2.175066 2.190898 3.935352 8.930528 9.348563 1.095844 3.455971 7.362912 8.057233 8.645724 9.256314 3.971279 2.609139 4.567583 5.292717 5.911326 5.028202 10.353211 0.000000 8.304555 3.387385 5.317806 4.755242 2.828591 4.673624 7.196810 2.614534 5.212573 5.232745 6.278813 6.307820 7.186541 3.450872 4.766844 6.795722 3.915788 2.169846 2.177656 6.763079 8.393447 3.447288 1.093182 5.406557 8.028230 6.384594 8.764653 4.465888 6.222756 5.465852 4.284485 6.405144 2.506320 9.143315 4.347739 0.000000 4.947685 6.838330 6.704482 8.405240 5.908091 5.036852 5.320968 7.170817 4.681492 3.452396 5.916396 3.962463 6.126483 5.008273 2.159957 7.198631 5.987934 6.231034 4.632629 3.420038 7.528049 6.511205 5.312526 1.094618 8.376246 2.184726 8.522497 6.323879 7.913436 5.842323 2.484462 7.388846 4.223172 7.893441 7.402787 5.471715 0.000000 8.296037 11.177391 6.014518 12.490301 11.173494 4.940843 5.311611 9.529418 4.683149 5.920774 3.454376 6.118218 3.944623 5.939220 7.197713 2.159806 6.476198 8.282401 6.738378 7.537413 3.436087 7.651777 7.856210 8.376931 1.095398 8.535547 2.193583 11.275807 6.909819 4.546367 7.373819 2.478586 6.673717 4.361370 8.249684 8.584826 9.336992 0.000000 2.884614 9.023084 8.479923 10.584778 7.895254 6.289797 4.577679 9.192847 5.386103 3.953895 6.185254 3.471437 5.789366 6.612119 3.443839 7.616619 7.843875 8.206740 6.177521 2.155657 6.978933 8.540723 7.054354 2.199359 8.506939 1.093676 8.228141 8.747923 9.826910 7.110356 4.343295 8.135732 5.403960 6.993433 9.524007 7.070908 2.515976 9.575242 0.000000 7.196142 12.657692 7.928117 14.086275 12.368265 6.211082 4.562082 11.201684 5.385624 6.184223 3.954161 5.770873 3.454828 7.366436 7.608643 3.441669 8.236235 9.912937 7.937498 6.985977 2.161263 9.470033 9.195141 8.499160 2.194018 8.233571 1.095264 12.757729 9.015309 6.072150 8.116056 4.339585 7.545682 2.527507 10.219079 9.771454 9.565006 2.515284 9.138484 0.000000 11.471976 2.492825 5.049103 2.956895 3.753463 6.169362 9.932081 1.041342 7.317747 7.760121 8.340311 9.109590 9.599588 4.806888 7.232176 8.391992 4.010856 2.057984 4.509361 9.770667 10.717336 2.625653 3.327865 8.089312 9.630005 9.337876 10.735977 3.407452 5.037472 6.454522 6.337882 7.587639 5.457888 11.653663 2.442212 3.637835 7.975127 9.870274 10.079503 11.703038 0.000000 11.691875 2.487011 5.803491 2.962266 3.755447 6.990906 10.633683 3.477010 8.094423 8.168889 9.384641 9.553011 10.558637 5.808595 7.180325 9.736563 5.030098 3.859875 5.701678 9.919245 11.855129 3.987264 4.826656 7.723906 11.100309 9.128605 12.097436 1.098555 5.690712 7.258396 6.149686 9.042503 6.579498 12.722708 3.708386 5.174023 7.232479 11.504733 9.685642 13.148123 3.271533 0.000000 11.072151 2.460049 6.800630 3.146250 2.982084 7.394075 10.482941 4.190697 8.260281 8.018349 9.642937 9.274743 10.642245 6.258602 6.832202 10.238790 5.866836 4.523004 5.864464 9.377263 12.019124 5.002556 5.024462 7.054235 11.627401 8.401002 12.460034 1.098980 6.998322 7.856286 5.921233 9.704610 6.512866 12.779487 5.065460 5.102898 6.370427 12.175260 8.780881 13.541702 4.380638 1.825420 0.000000 9.874898 2.488030 5.015432 3.773378 3.034875 5.614560 8.949549 3.320454 6.561159 6.467737 7.921892 7.812298 8.992388 4.501242 5.398612 8.462067 4.086425 3.139268 4.301264 8.108772 10.342671 3.381591 3.663600 5.890665 9.851462 7.294365 10.721024 1.098598 5.352136 6.038468 4.396976 7.910119 5.060919 11.150026 3.604049 4.062225 5.410481 10.385528 7.856792 11.797900 3.610082 1.835254 1.824492 0.000000 10.926172 6.090069 2.127488 6.997929 7.057346 4.629378 8.848806 5.089860 6.011931 6.812359 6.844092 8.232541 8.241395 4.121625 6.536975 6.634656 2.790972 4.301306 5.176902 9.180115 9.218902 2.910242 5.250301 7.702078 7.807025 8.970897 9.033397 5.268517 1.106629 4.166619 5.570157 5.732605 6.179450 10.240110 2.399390 6.281068 7.791520 7.933093 9.888202 9.951325 4.771009 4.866257 6.235674 4.694261 0.000000 11.184167 6.530548 2.128808 7.361253 7.489471 4.597154 8.811771 5.006905 5.979983 7.039901 6.547177 8.396245 8.002897 4.088255 7.063342 6.025671 2.769965 4.236584 5.114772 9.512240 8.810823 2.887895 5.174203 8.353461 7.064581 9.509430 8.412202 6.222179 1.106661 4.066127 6.217198 4.984529 6.106590 9.885182 2.412886 6.188998 8.614336 7.003736 10.502582 9.249278 4.650078 5.856473 7.286038 5.719456 1.811900 0.000000 10.845893 7.641318 2.051671 8.617213 8.472228 4.458951 8.443480 6.374048 5.740991 6.792821 6.229124 8.086512 7.622918 4.428269 6.870051 5.728234 3.339141 5.406201 5.725767 9.214470 8.382834 3.981837 6.125327 8.152825 6.709584 9.259216 7.992532 6.960566 1.099430 3.666772 6.081071 4.795457 6.603367 9.430356 3.703701 7.208181 8.453123 6.681249 10.256351 8.807892 6.127619 6.638586 7.931714 6.285985 1.803673 1.806118 0.000000 C21H18ClN3O3S 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 0 409.7609999999997 AuxInfo=1/0/N:29,25,27,24,16,15,26,21,23,19,22,18,11,10,20,13,14,17,9,12,1,8,7,6,3;28,4,5,2/E:;(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2;2.1,3.1,4.3/rA:47ClS3OO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;;s6;s9;s9;s7s10;s7s11;s6;s10;s11;s3s14;s8;s14;s1s12;s13;s17s18;s18s19;s15;s16;s20s24;s21s25;s2;s3;s6;s15;s16;s19;s21;s22;s23;s24;s25;s26;s27;s8;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2140241 0.0742200 0.0594159 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= 23871 NPrTT= 120956 LenC2= 18762 LenP2D= 56434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 3.53D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 318 319 319 319 320 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -2056.45068934668 -2056.64242344784 -0.191734101157 -2056.04366229800 0.598761149839 -2056.18664512370 -0.142982825707 -2057.00320009820 -0.816554974497 -2056.38224935729 0.620950740916 -2057.02800503844 -0.645755681156 -2056.87539256458 0.152612473861 -2057.19211469910 -0.316722134517 -2057.20214114079 -0.010026441692 -2057.20682696512 -0.004685824329 -2057.20710571259 -0.000278747475 -2057.20717496063 -0.000069248033 -2057.20720670831 -0.000031747685 -2057.20737940177 -0.000172693460 -2057.20736543825 0.000013963521 -2057.20738052213 -0.000015083876 -2057.20738044707 0.000000075054 -2057.20738087285 -0.000000425780 -2057.20738097153 -0.000000098681 -2057.20738097526 -0.000000003726 -2057.20738097596 -0.000000000700 -2057.20738097608 -0.000000000124 -2057.20738097604 0.000000000049 -2057.20738098 24 2.049074470557e+03 -1.060583602935e+04 3.612554660269e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1740669415. IVT= 376252 IEndB= 376252 NGot= 2818572288 MDV= 1098079506 LenX= 1098079506 LenY= 1097962101 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= 58653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 2818571472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1740307316. 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= 58653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.56D-14 1.00D-09 XBig12= 4.56D+03 6.07D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.56D-14 1.00D-09 XBig12= 1.36D+03 8.42D+00. 141 vectors produced by pass 2 Test12= 2.56D-14 1.00D-09 XBig12= 6.48D+00 2.91D-01. 141 vectors produced by pass 3 Test12= 2.56D-14 1.00D-09 XBig12= 7.53D-03 1.10D-02. 121 vectors produced by pass 4 Test12= 2.56D-14 1.00D-09 XBig12= 3.51D-06 1.40D-04. 20 vectors produced by pass 5 Test12= 2.56D-14 1.00D-09 XBig12= 2.18D-10 1.29D-06. 3 vectors produced by pass 6 Test12= 2.56D-14 1.00D-09 XBig12= 3.13D-14 2.43D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 708 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 400.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 628.116 59.573 389.788 -26.790 -16.685 183.935 1513.265 214.572 927.809 -47.247 -24.494 363.950 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7251.700S Fri Sep 1 00:54:51 2017 -100.69994 -88.27573 -18.83000 -18.76533 -18.76424 -14.05775 -14.03660 -14.00515 -9.99523 -9.98308 -9.98220 -9.98195 -9.97232 -9.96508 -9.96260 -9.95756 -9.95103 -9.94495 -9.94164 -9.93714 -9.92913 -9.92865 -9.92841 -9.92749 -9.92728 -9.92515 -9.92456 -9.92246 -9.91843 -9.17882 -7.86797 -7.00484 -6.99110 -6.98996 -5.88829 -5.88603 -5.88439 -1.00466 -0.96179 -0.90489 -0.88017 -0.87565 -0.85042 -0.80927 -0.79153 -0.77889 -0.76794 -0.73587 -0.71272 -0.70753 -0.69869 -0.69439 -0.68645 -0.66580 -0.65618 -0.61984 -0.59538 -0.59065 -0.58575 -0.56158 -0.54995 -0.54398 -0.52493 -0.52177 -0.50061 -0.49064 -0.48446 -0.46761 -0.44792 -0.44590 -0.44339 -0.44193 -0.43860 -0.42779 -0.42659 -0.42483 -0.42261 -0.41722 -0.40350 -0.40215 -0.39895 -0.39616 -0.39238 -0.39037 -0.38062 -0.37727 -0.37315 -0.35828 -0.35025 -0.34159 -0.33717 -0.33329 -0.32796 -0.32734 -0.32090 -0.31328 -0.30301 -0.30113 -0.27590 -0.26333 -0.25779 -0.24716 -0.24386 -0.24117 -0.23840 -0.23678 -0.23493 -0.23213 -0.21416 -0.20404 -0.18475 -0.12984 -0.11554 -0.06721 -0.05633 -0.04832 -0.04512 -0.03058 -0.01932 -0.01816 -0.00985 -0.00329 0.00332 0.02331 0.04885 0.05994 0.06879 0.07487 0.08000 0.08224 0.09459 0.09724 0.09973 0.11526 0.12062 0.12311 0.12663 0.13025 0.13329 0.13703 0.13884 0.14118 0.14459 0.14528 0.14848 0.15665 0.16306 0.17263 0.17683 0.18967 0.19441 0.19798 0.20144 0.20602 0.21097 0.21473 0.21952 0.22399 0.22916 0.23002 0.23583 0.23697 0.24527 0.24587 0.25626 0.25876 0.26391 0.26773 0.27709 0.27989 0.28765 0.29258 0.29692 0.29999 0.30759 0.31380 0.32012 0.32591 0.33045 0.33774 0.33961 0.34642 0.34920 0.35475 0.35709 0.35911 0.36139 0.36774 0.37053 0.37177 0.37349 0.37660 0.38044 0.38482 0.39087 0.39579 0.40195 0.40483 0.40804 0.41115 0.41207 0.41948 0.43051 0.43215 0.43972 0.44511 0.45263 0.45577 0.47154 0.47642 0.47959 0.48936 0.49407 0.49645 0.50901 0.51590 0.52465 0.53757 0.54509 0.55590 0.56073 0.56886 0.57645 0.58303 0.59297 0.59790 0.60521 0.60939 0.61823 0.62441 0.62657 0.62706 0.64068 0.65298 0.65769 0.67536 0.67607 0.68371 0.68523 0.69456 0.70289 0.70786 0.72052 0.72489 0.73152 0.74031 0.75358 0.77007 0.78237 0.78938 0.80541 0.80807 0.81450 0.81847 0.83258 0.83798 0.86672 0.87131 0.89077 0.89552 0.90848 0.91713 0.92513 0.93045 0.94714 0.94937 0.95666 0.96861 0.97368 0.98611 1.00121 1.01077 1.01856 1.02165 1.02825 1.04444 1.05176 1.06095 1.07683 1.08425 1.10911 1.11856 1.12758 1.14637 1.15251 1.15993 1.18337 1.18903 1.20949 1.22251 1.23870 1.25195 1.28539 1.30822 1.33607 1.35055 1.35814 1.42135 1.44936 1.46727 1.48626 1.51086 1.52590 1.56987 1.76010 5.07315 5.08212 5.10512 5.88263 5.91726 5.92463 7.27558 8.85882 22.23902 22.30434 22.43325 22.48356 22.50052 22.50398 22.53544 22.54722 22.55380 22.58010 22.59498 22.62261 22.64743 22.66621 22.67575 22.68056 22.69520 22.74224 22.76091 22.76166 22.78471 31.49458 31.53379 31.56915 41.40508 41.43096 41.52492 191.49347 217.76536 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 Cl S O O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.013198 0.973083 -0.313672 -0.544994 -0.534166 -0.485923 0.005993 -0.470062 0.237018 0.252955 0.242147 -0.010513 -0.080216 0.270840 -0.355689 -0.383346 0.177123 0.278920 -0.292908 -0.231970 -0.305425 -0.480343 -0.333394 -0.252989 -0.256166 -0.260442 -0.231901 -0.768937 -0.525618 0.346981 0.269397 0.232425 0.276885 0.273218 0.243723 0.287869 0.238265 0.231502 0.260422 0.236698 0.261564 0.258571 0.297127 0.272790 0.225615 0.230856 0.249881 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl S O O O N N N C C C C C C C C C C C C C C C C C C C C C -0.013198 0.973083 -0.313672 -0.544994 -0.534166 -0.138941 0.005993 -0.208498 0.237018 0.252955 0.242147 -0.010513 -0.080216 0.270840 -0.086291 -0.150921 0.177123 0.278920 -0.016023 -0.231970 -0.032206 -0.236620 -0.045526 -0.014724 -0.024664 -0.000020 0.004797 0.059552 0.180735 0.00000 1.65057739e-01 3.12667409e+00 2.46425896e+00 6.28115935e+02 5.95733434e+01 3.89787911e+02 -2.67900432e+01 -1.66847099e+01 1.83934671e+02 -11.9191 -6.0424 -1.3268 -0.0013 0.0004 0.0015 3.4952 17.8793 19.5940 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.2662 17.8431 19.5011 29.9957 39.5925 48.5869 79.1280 84.6129 101.7332 105.3191 117.7000 132.8645 136.7141 149.3212 157.3142 163.1323 185.3651 202.6566 218.6015 239.8881 249.7431 253.1959 277.7481 278.6492 311.1875 316.4567 329.7214 360.3642 368.8291 384.2806 400.9408 415.5376 423.0663 451.0493 459.9389 472.0392 497.0668 521.5975 530.6438 535.7137 541.4717 562.0330 579.4147 596.7331 611.0894 624.2904 646.3984 654.6803 678.9006 713.2254 719.9463 746.3856 761.1987 769.9379 774.6258 798.7370 807.4270 814.1904 822.3072 838.8796 853.8970 857.8166 877.2905 881.9693 887.7503 901.6228 920.4347 938.5065 945.1047 959.8006 966.9023 974.3070 997.5637 999.8024 1003.5272 1021.4047 1065.4109 1082.5647 1116.8291 1118.0043 1124.9087 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