Gaussian 09 GINC-KIMIK2075 CBGUSER 000102818 EM64L-G09RevD.01 26-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 366.21979999999974 0 1 AuxInfo=1/0/N:22,20,21,16,17,23,24,25,26,15,19,11,12,18,27,10,14,28,13,8,7,9,2,3,4,1,5,6/E:(2,3)(4,5)(6,7)(8,9)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,17.3,18.3,19.3,23.1,25.1,26.1,27.1,28.1/rA:47O1O1OO1O1O1NNNCCC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s7;s10;s11;s1s8s10;s2s7;s14;s12;s12;s8;s15;s16;s17;s20s21;s18;s18;s23;s24;s9s25s26;s3s4s19;s10;s11;s11;s7;s15;s15;s8;s16;s17;s19;s19;s20;s21;s22;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18032.inp" -scrdir="/scratch/" chk=000102818.chk nprocshared=4 mem=3GB #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 000102818 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 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 14 15 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 13 14 28 47 28 9 9 10 14 32 13 18 35 27 11 13 29 12 30 31 16 17 15 19 33 34 20 36 21 37 23 24 28 38 39 22 40 22 41 42 25 43 26 44 27 45 27 46 1.2283 1.2281 1.3588 0.981 1.2233 1.255 1.2549 1.445 1.3873 1.0165 1.3919 1.4145 1.0176 1.4197 1.5333 1.5302 1.0969 1.5089 1.099 1.0984 1.395 1.3949 1.5182 1.5252 1.097 1.097 1.3949 1.0868 1.3948 1.0868 1.3948 1.3949 1.5108 1.096 1.0958 1.3946 1.0861 1.395 1.086 1.086 1.3948 1.0871 1.395 1.0808 1.3948 1.087 1.395 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 10 10 14 13 13 18 5 5 6 7 7 7 11 11 13 10 10 10 12 12 30 11 11 16 1 1 8 2 2 7 14 14 14 19 19 33 12 12 20 12 12 21 8 8 23 15 15 15 28 28 38 16 16 22 17 17 22 20 20 21 18 18 25 18 18 26 23 23 27 24 24 27 9 9 25 3 3 4 3 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 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 47 14 32 32 18 35 35 6 27 27 11 13 29 13 29 29 12 30 31 30 31 31 16 17 17 8 10 10 7 15 15 19 33 34 33 34 34 20 36 36 21 37 37 23 24 24 28 38 39 38 39 39 22 40 40 22 41 41 21 42 42 25 43 43 26 44 44 27 45 45 27 46 46 25 26 26 4 19 19 111.8621 123.1059 118.1324 118.74 127.6769 117.6253 114.6932 122.0051 118.9945 119.0004 110.4972 106.7217 108.0 111.5868 109.9831 109.9412 113.448 110.1072 109.9398 108.9182 109.0822 104.994 119.9914 120.0109 119.9977 127.0632 121.5642 111.3169 125.2837 123.1644 111.5518 112.4729 108.3268 108.3071 110.0644 110.051 107.4669 120.0009 120.8165 119.1822 119.9967 120.6578 119.3453 119.9974 119.9985 120.0041 111.9547 109.8438 109.933 108.1955 108.2131 108.6178 120.0004 119.9941 120.0055 120.0003 120.0065 119.9932 120.004 120.0003 119.9957 120.0052 120.7105 119.2842 119.9934 124.3049 115.7013 119.9965 117.9782 122.0254 119.9941 118.0533 121.9526 120.0049 119.9884 120.0067 123.1073 111.424 125.4686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 47 14 14 14 32 32 32 10 10 32 32 18 18 35 35 13 13 35 35 5 5 6 6 7 7 7 13 13 13 29 29 29 7 7 11 11 29 29 10 10 30 30 31 31 11 11 17 17 11 11 16 16 2 2 2 7 7 7 14 14 14 33 33 33 34 34 34 12 12 36 36 12 12 37 37 8 8 24 24 8 8 23 23 15 15 38 38 39 39 16 16 40 40 17 17 41 41 18 18 43 43 18 18 44 44 23 23 45 45 24 24 46 46 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 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 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 10 10 10 10 10 10 14 14 14 14 13 13 13 13 18 18 18 18 27 27 27 27 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 28 28 28 28 28 28 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 19 11 13 29 11 13 29 2 15 2 15 1 10 1 10 23 24 23 24 25 26 25 26 12 30 31 12 30 31 12 30 31 1 8 1 8 1 8 16 17 16 17 16 17 20 36 20 36 21 37 21 37 19 33 34 19 33 34 28 38 39 28 38 39 28 38 39 22 40 22 40 22 41 22 41 25 43 25 43 26 44 26 44 3 4 3 4 3 4 21 42 21 42 20 42 20 42 27 45 27 45 27 46 27 46 9 26 9 26 9 25 9 25 -0.0245 -179.9443 91.0269 -147.4778 -29.3099 -87.256 34.2394 152.4073 0.0085 -179.9015 178.2815 -1.6286 -2.701 -179.9961 178.1259 0.8308 -179.9936 0.0201 -0.7999 179.2137 0.0028 -179.9728 179.9785 0.0029 -177.8161 59.8315 -55.3755 63.6126 -58.7397 -173.9467 -58.6741 178.9735 63.7666 -35.167 142.2999 85.6348 -96.8983 -152.0544 25.4125 -89.9807 89.9986 33.0285 -146.9923 147.105 -32.9158 179.981 -0.2449 0.0018 179.7759 -179.9806 -0.146 -0.0014 179.8332 0.09 121.9691 -121.7584 -179.9977 -58.1187 58.1539 -179.6951 -59.4696 59.9967 59.4176 179.6431 -60.8906 -58.8424 61.3831 -179.1506 -0.0026 179.9994 -179.7804 0.2216 0.0018 179.9471 -179.835 0.1104 -179.9788 0.0682 0.0075 -179.9455 179.973 -0.2798 -0.0133 179.7339 178.7982 -1.1193 57.6158 -122.3017 -59.8962 120.1863 0.0031 -179.9796 -179.999 0.0184 -0.0026 179.98 -179.948 0.0346 0.0074 -179.987 179.9611 -0.0333 0.0042 179.9478 -179.7641 0.1795 -179.9921 -0.0165 0.002 179.9776 179.9863 0.0107 0.045 -179.9306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 282 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= 21321 NPrTT= 110391 LenC2= 16207 LenP2D= 49446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.27D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00216 0.00226 0.00394 0.00438 0.00623 0.00946 0.01144 0.01431 0.01447 0.01601 0.01642 0.01873 0.01901 0.01939 0.01981 0.02131 0.02140 0.02154 0.02155 0.02156 0.02156 0.02157 0.02158 0.02158 0.02158 0.02159 0.02165 0.02171 0.02189 0.02222 0.02358 0.03431 0.03676 0.03812 0.04242 0.04367 0.04695 0.04983 0.05272 0.05449 0.05554 0.05854 0.06667 0.09109 0.09224 0.09414 0.09901 0.12803 0.13036 0.13065 0.13739 0.15836 0.15981 0.15997 0.15999 0.16001 0.16003 0.16003 0.16008 0.16049 0.16074 0.16124 0.19137 0.20273 0.21532 0.21906 0.21990 0.21999 0.22031 0.22138 0.22705 0.23181 0.23475 0.23751 0.24066 0.24359 0.24820 0.24935 0.25006 0.25040 0.25110 0.25292 0.25693 0.25966 0.26972 0.30129 0.30813 0.31111 0.31490 0.31972 0.33788 0.33881 0.34011 0.34060 0.34086 0.34166 0.34244 0.35139 0.35152 0.35171 0.35196 0.35235 0.35273 0.35277 0.35344 0.35608 0.36910 0.38864 0.40000 0.41254 0.42321 0.42412 0.42512 0.42739 0.44804 0.44904 0.45893 0.46088 0.46437 0.46475 0.46482 0.46537 0.46636 0.46955 0.47649 0.49436 0.51178 0.52099 0.58618 0.76932 0.81423 0.85665 0.91665 0.93444 RFO step: Lambda=-3.65574366D-08. 1 2 0.00088251 0.00000062 0.00000020 0.00000002 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 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 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 2.39817 2.40994 2.64877 1.88205 2.36552 2.44496 2.44303 2.76209 2.60434 1.94075 2.62407 2.67667 1.94051 2.79106 2.97774 2.91942 2.09555 2.87555 2.08820 2.08734 2.68310 2.68817 2.89192 2.90712 2.08924 2.09372 2.67338 2.07294 2.66960 2.07383 2.69315 2.69061 2.85945 2.09565 2.08549 2.67249 2.07050 2.67529 2.07030 2.07015 2.64918 2.07245 2.65617 2.06108 2.67149 2.06494 2.66875 2.06574 1.90573 2.11397 2.02454 2.14036 2.24794 2.01385 2.01843 2.16287 2.05913 2.06118 1.94906 1.86524 1.89119 1.97018 1.86947 1.91771 1.98319 1.90440 1.83337 1.94370 1.90846 1.88528 2.12135 2.09174 2.07010 2.17162 2.11866 1.99289 2.12008 2.14352 2.01917 1.94031 1.93702 1.89221 1.94086 1.89404 1.85631 2.10840 2.08468 2.09008 2.10601 2.08152 2.09532 2.04099 2.14881 2.09336 1.95937 1.89239 1.96134 1.89264 1.90583 1.84769 2.09596 2.09147 2.09572 2.09826 2.09064 2.09423 2.08762 2.09780 2.09771 2.10340 2.08984 2.08993 2.08593 2.08588 2.11137 2.07362 2.12458 2.08499 2.08921 2.11302 2.08096 2.07824 2.08409 2.12085 2.12739 1.93935 2.21625 0.02265 -3.09870 1.29312 -2.82758 -0.76186 -1.94557 0.21691 2.28264 -0.00797 -3.11955 -3.04591 0.12570 -0.01142 3.12532 -3.06588 0.07085 -3.07976 0.06915 -0.02548 3.12343 0.00135 -3.13972 -3.14068 0.00143 -2.84030 1.26256 -0.75510 1.34075 -0.83957 -2.85723 -0.77232 -2.95264 1.31288 -0.14222 3.00407 2.00720 -1.12970 -2.19055 0.95573 -1.99111 1.14988 0.16798 -2.97421 2.25017 -0.89203 3.13846 -0.01181 -0.00254 3.13038 -3.13621 0.03337 0.00479 -3.10881 0.49819 2.66814 -1.58237 -2.67386 -0.50391 1.52876 -2.75140 -0.66086 1.37531 1.36401 -2.82863 -0.79246 -0.67194 1.41861 -2.82841 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0.00007 -0.00011 0.00003 0.00002 0.00003 -0.00005 -0.00003 0.00008 -0.00005 0.00011 -0.00018 0.00002 0.00002 0.00005 -0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00003 0.00001 -0.00004 0.00003 -0.00008 0.00003 0.00005 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00002 0.00004 -0.00002 -0.00001 0.00011 -0.00010 0.00005 -0.00009 0.00005 0.00002 -0.00006 0.00004 0.00002 0.00003 -0.00005 0.00002 0.00000 -0.00002 0.00001 0.00013 0.00046 0.00064 0.00070 -0.00059 -0.00042 -0.00036 -0.00044 -0.00034 0.00069 0.00078 0.00068 0.00069 -0.00001 0.00000 -0.00131 -0.00136 -0.00061 -0.00065 -0.00003 -0.00002 0.00006 0.00006 0.00012 0.00010 0.00012 -0.00001 -0.00003 -0.00001 -0.00007 -0.00009 -0.00007 0.00043 0.00042 0.00052 0.00051 0.00046 0.00045 -0.00011 0.00001 -0.00003 0.00009 -0.00012 0.00000 0.00011 0.00006 -0.00001 -0.00006 -0.00011 -0.00012 0.00001 -0.00001 -0.00142 -0.00145 -0.00156 -0.00152 -0.00155 -0.00166 0.00106 0.00093 0.00099 0.00119 0.00107 0.00112 0.00118 0.00105 0.00111 0.00000 -0.00004 0.00005 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00010 -0.00014 -0.00006 -0.00010 0.00008 0.00024 0.00003 0.00019 0.00084 0.00096 0.00094 0.00106 0.00091 0.00103 0.00000 -0.00001 0.00004 0.00003 0.00000 0.00001 0.00000 0.00001 0.00005 0.00000 0.00009 0.00003 0.00000 0.00000 -0.00016 -0.00016 -0.00001 -0.00001 0.00004 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 2.39820 2.40993 2.64876 1.88203 2.36550 2.44488 2.44295 2.76212 2.60433 1.94075 2.62404 2.67673 1.94053 2.79102 2.97783 2.91927 2.09556 2.87559 2.08822 2.08732 2.68306 2.68819 2.89195 2.90714 2.08926 2.09373 2.67340 2.07294 2.66960 2.07383 2.69310 2.69058 2.85941 2.09567 2.08547 2.67248 2.07051 2.67531 2.07030 2.07015 2.64919 2.07244 2.65620 2.06107 2.67148 2.06495 2.66876 2.06574 1.90571 2.11382 2.02458 2.14039 2.24800 2.01391 2.01837 2.16291 2.05912 2.06116 1.94904 1.86528 1.89112 1.97031 1.86933 1.91778 1.98318 1.90450 1.83338 1.94367 1.90846 1.88522 2.12142 2.09163 2.07013 2.17164 2.11869 1.99284 2.12005 2.14360 2.01912 1.94043 1.93684 1.89222 1.94088 1.89409 1.85629 2.10838 2.08470 2.09007 2.10598 2.08152 2.09535 2.04097 2.14880 2.09339 1.95938 1.89235 1.96137 1.89256 1.90586 1.84774 2.09596 2.09150 2.09571 2.09826 2.09063 2.09424 2.08763 2.09776 2.09774 2.10337 2.08989 2.08992 2.08591 2.08600 2.11127 2.07366 2.12449 2.08503 2.08923 2.11295 2.08100 2.07827 2.08412 2.12080 2.12740 1.93935 2.21623 0.02266 -3.09857 1.29358 -2.82694 -0.76116 -1.94616 0.21650 2.28228 -0.00841 -3.11990 -3.04523 0.12648 -0.01073 3.12601 -3.06590 0.07085 -3.08107 0.06780 -0.02609 3.12278 0.00132 -3.13974 -3.14062 0.00150 -2.84019 1.26266 -0.75498 1.34074 -0.83960 -2.85724 -0.77239 -2.95273 1.31281 -0.14179 3.00449 2.00772 -1.12919 -2.19009 0.95618 -1.99122 1.14989 0.16796 -2.97412 2.25005 -0.89202 3.13857 -0.01175 -0.00254 3.13032 -3.13632 0.03325 0.00480 -3.10881 0.49677 2.66669 -1.58393 -2.67538 -0.50546 1.52710 -2.75035 -0.65993 1.37630 1.36520 -2.82756 -0.79133 -0.67076 1.41966 -2.82730 -0.00305 3.13120 -3.13589 -0.00163 -0.00148 -3.13167 3.11192 -0.01827 -3.13310 0.01368 0.00146 -3.13495 3.13247 -0.01182 -0.00164 3.13726 -2.85906 0.30417 1.33383 -1.78613 -0.67179 2.49144 0.00642 3.13659 -3.12782 0.00236 -0.00417 -3.13435 3.12599 -0.00419 -0.00053 -3.14119 3.13588 -0.00478 0.00090 -3.14055 -3.13796 0.00378 -3.14127 -0.00022 -0.00060 3.14046 3.14108 0.00003 -0.00066 3.14148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.004462 0.000882 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.931172e-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 1 2 3 3 4 5 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 14 15 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 13 14 28 47 28 9 9 10 14 32 13 18 35 27 11 13 29 12 30 31 16 17 15 19 33 34 20 36 21 37 23 24 28 38 39 22 40 22 41 42 25 43 26 44 27 45 27 46 1.2691 1.2753 1.4017 0.9959 1.2518 1.2938 1.2928 1.4616 1.3782 1.027 1.3886 1.4164 1.0269 1.477 1.5758 1.5449 1.1089 1.5217 1.105 1.1046 1.4198 1.4225 1.5303 1.5384 1.1056 1.1079 1.4147 1.097 1.4127 1.0974 1.4252 1.4238 1.5132 1.109 1.1036 1.4142 1.0957 1.4157 1.0956 1.0955 1.4019 1.0967 1.4056 1.0907 1.4137 1.0927 1.4122 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 10 10 14 13 13 18 5 5 6 7 7 7 11 11 13 10 10 10 12 12 30 11 11 16 1 1 8 2 2 7 14 14 14 19 19 33 12 12 20 12 12 21 8 8 23 15 15 15 28 28 38 16 16 22 17 17 22 20 20 21 18 18 25 18 18 26 23 23 27 24 24 27 9 9 25 3 3 4 3 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 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 47 14 32 32 18 35 35 6 27 27 11 13 29 13 29 29 12 30 31 30 31 31 16 17 17 8 10 10 7 15 15 19 33 34 33 34 34 20 36 36 21 37 37 23 24 24 28 38 39 38 39 39 22 40 40 22 41 41 21 42 42 25 43 43 26 44 44 27 45 45 27 46 46 25 26 26 4 19 19 109.1903 121.1218 115.9976 122.6336 128.7974 115.3852 115.6475 123.9235 117.9793 118.0971 111.6728 106.8702 108.3574 112.883 107.1128 109.8769 113.6285 109.1143 105.0444 111.366 109.3465 108.0185 121.5444 119.8476 118.6079 124.4249 121.3904 114.1841 121.4715 122.8147 115.6902 111.1718 110.9828 108.4154 111.2032 108.5202 106.3589 120.8022 119.4432 119.7528 120.6655 119.2623 120.0528 116.94 123.118 119.9407 112.2638 108.4259 112.3764 108.4405 109.1959 105.8647 120.0899 119.8327 120.0761 120.2213 119.7849 119.9906 119.612 120.195 120.1897 120.5158 119.7391 119.7444 119.5147 119.5123 120.9727 118.8095 121.7294 119.461 119.7031 121.0668 119.23 119.0745 119.4095 121.516 121.8903 111.1164 126.9817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 47 14 14 14 32 32 32 10 10 32 32 18 18 35 35 13 13 35 35 5 5 6 6 7 7 7 13 13 13 29 29 29 7 7 11 11 29 29 10 10 30 30 31 31 11 11 17 17 11 11 16 16 2 2 2 7 7 7 14 14 14 33 33 33 34 34 34 12 12 36 36 12 12 37 37 8 8 24 24 8 8 23 23 15 15 38 38 39 39 16 16 40 40 17 17 41 41 18 18 43 43 18 18 44 44 23 23 45 45 24 24 46 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 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 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 28 28 10 10 10 10 10 10 14 14 14 14 13 13 13 13 18 18 18 18 27 27 27 27 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 28 28 28 28 28 28 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 19 11 13 29 11 13 29 2 15 2 15 1 10 1 10 23 24 23 24 25 26 25 26 12 30 31 12 30 31 12 30 31 1 8 1 8 1 8 16 17 16 17 16 17 20 36 20 36 21 37 21 37 19 33 34 19 33 34 28 38 39 28 38 39 28 38 39 22 40 22 40 22 41 22 41 25 43 25 43 26 44 26 44 3 4 3 4 3 4 21 42 21 42 20 42 20 42 27 45 27 45 27 46 27 46 9 26 9 26 9 25 9 1.2977 -177.5423 74.0904 -162.0085 -43.6512 -111.4729 12.4282 130.7855 -0.4568 -178.7371 -174.5178 7.2019 -0.6541 179.0676 -175.6621 4.0595 -176.457 3.9623 -1.4599 178.9594 0.0773 -179.8928 -179.9479 0.082 -162.7373 72.3394 -43.2642 76.8195 -48.1039 -163.7074 -44.2507 -169.174 75.2224 -8.1486 172.1204 115.0041 -64.7269 -125.5095 54.7595 -114.0821 65.8834 9.6248 -170.4098 128.9251 -51.1094 179.8206 -0.6767 -0.1453 179.3574 -179.6918 1.912 0.2747 -178.1215 28.5443 152.8732 -90.663 -153.201 -28.8721 87.5917 -157.6439 -37.8644 78.7997 78.152 -162.0685 -45.4044 -38.4992 81.2802 -162.0557 -0.1751 179.4068 -179.6763 -0.0944 -0.0844 -179.431 178.2992 -1.0474 -179.5074 0.7916 0.0873 -179.6136 179.4728 -0.6905 -0.0958 179.7409 -163.8602 17.3728 76.3688 -102.3982 -38.5427 142.6903 0.3676 179.7141 -179.2133 0.1332 -0.2391 -179.5856 179.1061 -0.2404 -0.0334 -179.9764 179.6676 -0.2754 0.0514 -179.9402 -179.7828 0.2256 -179.9811 -0.0116 -0.0367 179.9327 179.9717 0.0024 -0.0365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 366.21979999999974 AuxInfo=1/0/N:22,20,21,16,17,23,24,25,26,15,19,11,12,18,27,10,14,28,13,8,7,9,2,3,4,1,5,6/E:(2,3)(4,5)(6,7)(8,9)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,17.3,18.3,19.3,23.1,25.1,26.1,27.1,28.1/rA:47O1O1OO1O1O1NNNCCC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s7;s10;s11;s1s8s10;s2s7;s14;s12;s12;s8;s15;s16;s17;s20s21;s18;s18;s23;s24;s9s25s26;s3s4s19;s10;s11;s11;s7;s15;s15;s8;s16;s17;s19;s19;s20;s21;s22;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.903623 0.000000 8.436268 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10.841038 3.788624 4.550238 5.987404 4.697768 1.518218 0.000000 3.901648 5.900361 10.498154 9.589762 8.088155 8.070392 4.636558 3.308052 7.447412 3.371848 2.515385 1.394979 3.284103 5.702454 6.945072 0.000000 5.132384 4.836957 9.739559 9.356795 9.322128 9.695236 4.609994 4.016136 8.870600 3.372228 2.515588 1.394928 4.116746 5.151043 6.592512 2.416102 0.000000 3.000338 6.263698 10.516298 9.442356 4.941206 4.941135 4.796960 1.414517 4.209346 3.793259 4.598852 4.362356 2.518894 5.904957 6.973329 4.023034 5.090030 0.000000 6.237784 2.799142 2.372512 2.433919 12.929779 12.574326 3.755598 7.024853 12.127515 5.014775 5.699173 7.075715 6.061257 2.530116 1.525204 8.167211 7.462083 8.244809 0.000000 5.088191 7.019483 11.772145 10.946226 7.847438 8.082229 5.943386 4.086113 7.374380 4.601288 3.798497 2.416139 4.426400 6.952995 8.260165 1.394926 2.789875 4.496463 9.431685 0.000000 6.083304 6.152583 11.100892 10.742629 9.113987 9.704993 5.922581 4.677755 8.809284 4.601455 3.798513 2.415974 5.074841 6.508326 7.965936 2.789722 1.394844 5.471798 8.828069 2.415987 0.000000 6.064625 7.126916 12.045413 11.469027 8.390671 8.935730 6.489407 4.707894 8.090043 5.106173 4.298683 2.789765 5.203460 7.298190 8.708634 2.415846 2.416113 5.205246 9.724799 1.394647 1.395038 0.000000 4.379504 7.064400 11.490169 10.579668 4.121783 4.721447 5.918284 2.432961 3.713841 4.812669 5.545926 5.032364 3.756499 6.896427 8.057798 4.675504 5.455116 1.394838 9.223865 4.778100 5.543217 5.221351 0.000000 2.852148 7.020990 10.859319 9.527489 4.721665 4.121804 5.222488 2.433050 3.713975 4.463422 5.243419 5.182180 2.964574 6.444035 7.292289 4.641543 6.129209 1.394927 8.666309 5.190916 6.554946 6.136385 2.416057 0.000000 5.337763 8.404592 12.680193 11.675454 2.727760 3.569914 7.162762 3.708963 2.437539 6.121122 6.834446 6.280475 4.931727 8.179839 9.261707 5.735483 6.728049 2.415946 10.455149 5.671890 6.673841 6.163686 1.394782 2.789890 0.000000 4.176951 8.368247 12.111558 10.731311 3.569920 2.727603 6.599601 3.709109 2.437474 5.850629 6.591488 6.401307 4.358915 7.802319 8.604065 5.707991 7.285464 2.416030 9.966795 6.023922 7.535433 6.956007 2.789772 1.394957 2.416125 0.000000 5.255942 8.983146 12.966044 11.744387 2.306029 2.306066 7.454451 4.204165 1.419698 6.557569 7.283879 6.875363 5.173586 8.577093 9.504158 6.185203 7.544970 2.789648 10.790614 6.236969 7.587368 6.968026 2.415825 2.416087 1.394822 1.394984 0.000000 7.160561 4.299560 1.358826 1.223295 13.957717 13.436584 4.919561 8.232172 13.094429 6.286123 6.956276 8.393789 7.186227 3.872277 2.516338 9.409015 8.875740 9.375406 1.510842 10.720313 10.255378 11.101607 10.421517 9.638414 11.589589 10.890870 11.803326 0.000000 3.248650 2.563195 7.414079 6.868682 8.693192 8.775687 2.066629 2.477675 8.058243 1.096900 2.168845 2.790758 2.165586 2.604760 4.062028 3.786569 3.175791 3.869564 5.056997 4.815075 4.351060 5.047897 4.633329 4.801556 6.003563 6.134444 6.642579 6.444151 0.000000 3.044921 4.243247 8.184383 7.153985 9.657785 9.268050 2.708460 3.777102 8.816164 2.171985 1.098988 2.135391 2.772551 3.726050 4.691139 2.645935 3.348823 4.926650 5.954731 4.012044 4.506549 4.769640 6.016339 5.298917 7.206150 6.619112 7.465726 7.052903 3.079105 0.000000 4.156351 3.121504 7.473634 6.924149 10.428844 10.329846 2.671527 4.242153 9.719336 2.169406 1.098389 2.137046 3.481134 3.088623 4.304492 3.350255 2.648442 5.592349 5.240984 4.508690 4.014670 4.772276 6.471811 6.294668 7.800202 7.654017 8.318229 6.531475 2.529608 1.743226 0.000000 2.349478 3.204700 6.180277 4.847261 9.707794 9.107646 1.016527 3.836336 8.767813 2.122898 2.966644 4.336233 2.524027 2.077008 2.489048 4.942415 5.331077 4.939361 3.996265 6.298333 6.607601 7.020253 6.189883 5.088057 7.329651 6.426391 7.430694 4.907616 2.944835 2.857112 3.319612 0.000000 4.508414 3.114658 4.026444 2.767867 11.243214 10.678843 2.638161 5.661941 10.349266 4.024764 5.030053 6.429441 4.606429 2.134431 1.097007 7.253818 7.132901 6.706831 2.162802 8.569583 8.467382 9.109098 7.816114 6.890399 8.927366 8.129249 9.066043 2.763937 4.325012 5.124591 4.996556 2.472915 0.000000 4.791402 3.113366 4.011482 2.772336 12.089005 11.488475 2.638128 6.128464 11.164518 4.023737 4.495513 5.996491 4.899131 2.134189 1.097024 6.873503 6.725087 7.314991 2.162644 8.234082 8.110507 8.778752 8.490908 7.517597 9.679250 8.837882 9.833282 2.759232 4.527513 4.397487 4.225007 2.454936 1.768989 0.000000 3.212526 4.640786 9.356257 8.634804 6.659565 6.957590 3.728107 1.017556 6.119161 2.476104 3.270398 3.022560 2.070296 4.590117 5.920602 3.323642 3.431802 2.058855 7.020478 3.949543 4.040888 4.270746 2.552808 3.314245 3.942007 4.473001 4.720619 8.334853 2.127185 3.994400 4.058646 4.268717 5.924298 6.356598 0.000000 3.321482 6.166729 10.472972 9.345354 7.918550 7.614639 4.534792 3.309962 7.142471 3.444940 2.731648 2.163405 3.041077 5.751407 6.836228 1.086770 3.406393 3.882672 8.173095 2.145978 3.876408 3.395101 4.757838 4.176252 5.706675 5.231798 5.910513 9.303376 4.107851 2.469736 3.691560 4.614256 7.044151 6.666656 3.642127 0.000000 5.552520 4.195802 9.067261 8.910205 10.048103 10.460434 4.481429 4.490328 9.611691 3.440349 2.729223 2.161678 4.494718 4.727646 6.177568 3.405345 1.086756 5.689734 6.860936 3.876577 2.147646 3.396516 6.055774 6.780797 7.387636 7.992909 8.257365 8.311781 3.040256 3.689229 2.470607 5.326686 6.815403 6.387459 3.810826 4.312277 0.000000 6.690927 2.748315 2.606370 3.123137 13.464185 13.186437 4.056931 7.366551 12.689982 5.181289 5.605144 6.936627 6.412726 2.774899 2.159276 8.114601 7.198844 8.669956 1.096036 9.342483 8.559063 9.538713 9.616497 9.183276 10.906417 10.526519 11.318742 2.125583 5.189157 5.892455 4.956798 4.424218 3.068973 2.505081 7.266678 8.211372 6.507894 0.000000 6.493004 2.757599 2.623698 3.112711 12.709779 12.486107 4.061099 6.986056 11.978343 5.187482 6.050255 7.322436 6.195025 2.780322 2.160269 8.446607 7.590492 8.164935 1.095849 9.647207 8.907184 9.852131 9.027900 8.677754 10.245784 9.938711 10.658882 2.125673 5.018969 6.460754 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1.095664 3.440688 2.180272 4.497439 6.294465 5.317752 6.901551 6.471287 11.579520 5.855002 4.775248 5.441679 7.572711 9.644049 9.365071 4.082230 2.504125 5.018233 9.979715 10.680209 0.000000 7.236035 5.728194 10.629927 10.512200 9.690966 10.749028 6.437129 5.392910 9.637228 5.240128 4.723058 3.453028 5.969968 6.583913 8.078805 3.918548 2.175675 6.280708 8.531717 3.439767 1.095558 2.180597 5.975636 7.679095 7.150263 8.623404 8.384672 9.906603 4.574736 5.601525 4.866318 7.319590 8.705503 8.467207 4.384922 5.015451 2.506555 7.878150 8.683472 4.347866 0.000000 7.768488 7.518205 12.615431 12.165593 8.532213 9.900971 7.638998 5.632017 8.699958 6.260461 5.467816 3.946257 6.553240 8.126598 9.638200 3.444623 3.445016 6.102147 10.376168 2.181391 2.182667 1.095476 5.389280 7.498596 6.289164 8.167088 7.634016 11.725314 5.930091 5.969911 5.921079 8.352370 10.150531 9.894416 4.655591 4.348338 4.351331 9.839341 10.610700 2.514280 2.514206 0.000000 4.893193 7.216694 11.980193 11.452103 4.833674 5.772814 6.164725 2.629333 4.655586 4.785966 4.899797 4.063250 4.013012 7.210282 8.586127 3.598669 4.384374 2.187330 9.610476 3.494414 4.296843 3.866903 1.096693 3.458332 2.166463 3.924254 3.420892 11.017880 4.702543 5.144417 5.904213 6.429305 8.620931 9.046934 2.284166 3.893642 5.143729 9.520623 9.608705 3.722979 4.998444 4.326827 0.000000 2.204864 6.913898 10.383411 9.576982 5.785534 4.853033 4.825995 2.745273 4.670149 4.316868 5.207813 5.664365 2.782566 6.161417 6.937712 5.706570 6.532824 2.178712 8.199752 6.590273 7.314639 7.342570 3.451380 1.090678 3.938312 2.177877 3.432867 9.344334 4.839316 4.998630 6.168841 4.338932 6.435138 7.386920 3.754447 5.368962 6.853411 8.619528 8.130067 6.933738 8.124755 8.166021 4.354232 0.000000 6.433755 9.592088 14.136409 13.575250 2.427590 3.974158 8.279781 4.604780 2.690352 7.020654 7.234926 6.499800 5.921872 9.442772 10.710843 5.810053 6.890780 3.456081 11.794472 5.535609 6.659410 5.992049 2.184163 3.940105 1.092721 3.446471 2.170737 13.174161 7.029438 7.283278 8.292410 8.334326 10.576062 11.182836 4.636553 5.832062 7.657926 11.820032 11.715156 5.340586 7.273018 6.152890 2.520768 5.030749 0.000000 4.734257 9.372547 12.824847 12.050235 3.976076 2.435772 7.346623 4.670403 2.691939 6.714111 7.448810 7.600901 5.172867 8.677327 9.453250 7.299340 8.417772 3.444887 10.688198 7.855078 8.901646 8.641412 3.920354 2.180923 3.445455 1.093144 2.167278 11.823846 7.124128 7.184069 8.485762 6.863982 8.899440 9.900685 5.506913 6.900000 8.894278 11.116812 10.548395 7.908525 9.682558 9.250666 5.017035 2.530988 4.331304 0.000000 9.106960 5.993806 0.995939 2.393577 16.601314 15.942514 6.912731 10.488430 15.659888 8.210598 8.810523 10.036896 9.244616 5.756081 4.483087 11.333314 10.052816 11.702759 3.271391 12.487911 11.335822 12.492915 12.869897 11.925701 14.110639 13.256508 14.274486 1.968324 8.230198 9.173967 8.073593 7.042093 4.770665 4.540279 10.636346 11.523556 9.164895 3.651171 3.475771 13.470194 11.519171 13.477484 12.877551 11.156059 15.025606 13.593666 0.000000 0.2608789 0.0649192 0.0538652 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 288 288 288 288 288 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 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=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= 21321 NPrTT= 110391 LenC2= 16041 LenP2D= 48897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.62D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 289 289 289 289 289 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1348.61657450152 -1348.71340344115 -0.096828939629 -1341.80674949669 6.906653944458 -1348.87654246316 -7.069792966463 -1346.97818018364 1.898362279519 -1349.23072925032 -2.252549066684 -1349.26984938780 -0.039120137481 -1349.29294766798 -0.023098280177 -1349.29426687125 -0.001319203271 -1349.29875576009 -0.004488888832 -1349.29895411445 -0.000198354363 -1349.29896233207 -0.000008217624 -1349.29917977058 -0.000217438507 -1349.29918747966 -0.000007709082 -1349.29918219058 0.000005289076 -1349.29919000836 -0.000007817778 -1349.29919024666 -0.000000238294 -1349.29919027625 -0.000000029593 -1349.29919028129 -0.000000005037 -1349.29919028135 -0.000000000063 -1349.29919028140 -0.000000000049 -1349.29919028 21 1.344817485089e+03 -7.994407799040e+03 2.879203363752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325832 IEndB= 325832 NGot= 402653184 MDV= 402445435 LenX= 402445435 LenY= 402343870 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.55097968e+00 1.55506266e+00 4.24920140e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002605335 -0.027390500 -0.040914963 -0.000656188 0.033985145 0.044746712 0.017630152 0.009348729 0.022152186 -0.003134028 -0.027639056 -0.036944359 -0.030369761 0.014854323 0.041047962 -0.004763299 -0.030640143 -0.042223987 0.012052604 -0.001903213 0.007631570 -0.011943057 -0.006129629 0.000344744 -0.000560535 -0.000164463 0.000122331 0.004201084 -0.003936504 -0.002129133 -0.001223601 0.015704427 -0.007743246 0.015636445 -0.010543447 -0.005448658 0.002215910 0.028681227 0.046375670 -0.003995731 -0.028479402 -0.041543011 0.003313884 -0.003012276 -0.000842606 -0.007632909 -0.001887462 -0.007082088 0.004200854 0.003386527 0.009488428 0.025022338 0.006222908 -0.008276023 -0.000897023 -0.001310554 -0.003263518 -0.009667390 -0.001416725 -0.007090083 0.000079150 0.007164769 0.009790852 -0.010543298 0.008441980 0.003502246 -0.006710932 0.003483963 0.009747528 -0.011710776 -0.015883846 -0.017017135 0.000119749 0.010693030 0.015940608 0.005776880 -0.003926944 -0.009513998 0.017827005 0.007569431 0.000070808 -0.018873032 0.020933393 0.015419321 0.002351151 0.003383633 0.005650448 -0.000390913 -0.006184972 -0.004463516 0.005128239 -0.002551332 0.005658845 -0.004134443 -0.003387669 -0.005119679 -0.000323485 -0.006099640 -0.003002223 0.001883046 -0.001660943 -0.006471341 0.004191400 0.004651688 0.001348206 0.001477739 -0.004589158 -0.005336479 0.006805918 -0.000421650 0.002244425 0.002061907 0.004611584 0.005622140 0.001187270 0.003017057 0.006815067 -0.005406025 -0.000027565 -0.003756880 0.000439236 0.004555384 0.004923827 -0.005033004 0.004240671 0.001233425 0.001627091 0.003867711 0.004299943 0.009980814 0.003641527 -0.000145351 -0.006418470 -0.002540931 0.000277757 -0.005658504 -0.002988843 -0.000794755 0.007441873 -0.007722244 -0.005332018 0.046375670 0.013622497 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1349.32893392640 -1349.32895647397 -0.000022547571 -1349.32895606359 0.000000410380 -1349.32895665009 -0.000000586498 -1349.32895667311 -0.000000023021 -1349.32895668478 -0.000000011669 -1349.32895669148 -0.000000006700 -1349.32895669158 -0.000000000105 -1349.32895669166 -0.000000000075 -1349.32895669 9 1.343069599729e+03 -7.933035215956e+03 2.849532573946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325832 IEndB= 325832 NGot= 402653184 MDV= 402445435 LenX= 402445435 LenY= 402343870 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 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 1.13251 0.85919 0.97177 0.86836 1.30634 1.04365 1.02942 0.44707 0.24069 0.35965 1.13251 0.85921 0.96996 0.86610 1.30214 1.04293 1.03429 0.45992 0.27193 0.35024 1.13238 0.85936 0.95562 0.88934 1.01405 1.24807 1.17979 0.22862 0.49519 0.41135 1.13255 0.85916 0.97756 0.85302 1.27675 1.03536 1.06205 0.43767 0.38187 0.22570 1.13276 0.85883 0.99075 0.92981 1.10432 1.14545 1.03645 0.31255 0.34540 0.35867 1.13276 0.85883 0.99116 0.92982 1.36042 0.89357 1.03180 0.44923 0.20799 0.35513 1.15915 0.83110 0.82189 0.73530 0.95511 1.03300 1.13064 0.09129 0.25541 0.39936 1.15913 0.83106 0.82329 0.76388 0.97362 1.02577 1.12694 0.09044 0.22390 0.41789 1.15966 0.83047 0.89422 0.64691 0.99755 0.95185 0.95944 0.16454 0.09422 0.27998 1.17432 0.81399 0.72778 0.62845 0.80078 0.86374 0.94127 0.04042 0.01610 0.17932 1.17426 0.81408 0.72132 0.71370 0.93480 0.84569 0.89524 0.23160 0.08896 0.17800 1.17440 0.81397 0.75248 0.41812 0.86818 0.83526 0.87891 -0.06961 0.03574 -0.14403 1.17453 0.81398 0.78570 0.29553 0.87998 0.85091 0.74832 0.12069 0.05440 0.13985 1.17456 0.81412 0.79053 0.25266 0.88006 0.83749 0.75643 0.05160 0.06356 0.12667 1.17422 0.81419 0.72049 0.67638 0.86835 0.90881 0.91535 0.11311 0.18957 0.17320 1.17440 0.81403 0.75146 0.55259 0.87328 0.84149 0.89600 0.11090 0.17897 0.22363 1.17438 0.81403 0.75047 0.56752 0.89856 0.83192 0.88331 0.20052 0.13857 0.13124 1.17442 0.81406 0.77021 0.31316 0.83163 0.92129 0.81073 -0.11045 -0.17860 0.14112 1.17421 0.81423 0.72634 0.63796 0.83646 0.95490 0.90812 0.05946 0.21963 0.14025 1.17442 0.81415 0.75553 0.52984 0.89167 0.82768 0.88311 0.17239 0.12562 0.05953 1.17442 0.81413 0.75585 0.53231 0.87140 0.83141 0.89902 0.03741 0.14788 0.16627 1.17442 0.81417 0.75527 0.54352 0.88202 0.84113 0.87793 0.10335 0.19561 0.05491 1.17433 0.81407 0.74703 0.57576 0.90803 0.91830 0.80401 0.07505 0.16782 0.23679 1.17434 0.81406 0.75130 0.56609 0.95129 0.88967 0.78720 0.08246 0.08088 0.21849 1.17438 0.81404 0.75592 0.55688 0.95022 0.89844 0.76567 0.13213 0.10211 0.19944 1.17439 0.81400 0.75524 0.57888 0.91132 0.93940 0.76060 0.06993 0.15745 0.20186 1.17437 0.81402 0.76675 0.36174 0.79517 0.91932 0.86608 -0.08497 -0.17045 0.16450 1.17472 0.81398 0.81216 0.23740 0.86624 0.71455 0.83118 0.10632 0.17684 0.07374 0.50767 0.20339 0.51202 0.25755 0.50614 0.21042 0.47853 0.17204 0.51136 0.25499 0.50171 0.22276 0.48651 0.16640 0.51487 0.23953 0.51249 0.21797 0.49677 0.20795 0.50672 0.23583 0.51490 0.24750 0.51493 0.24939 0.51480 0.24808 0.51222 0.24136 0.50429 0.17996 0.50625 0.20496 0.50600 0.20583 0.47277 0.14888 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 O O O 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 H H H H H H H H H H H H H H H H H H H -0.258653 -0.289225 -0.413762 -0.241686 -0.214987 -0.210713 -0.412250 -0.435911 0.021157 -0.186175 -0.597652 0.436584 0.136108 0.252313 -0.553666 -0.416765 -0.390527 0.512433 -0.471558 -0.233943 -0.230113 -0.242326 -0.421192 -0.315787 -0.349231 -0.363071 0.393471 0.192887 0.288939 0.230428 0.283444 0.349430 0.233646 0.275530 0.347087 0.245595 0.269548 0.295271 0.257453 0.237609 0.235684 0.237119 0.246413 0.315752 0.288783 0.288166 0.378344 0.00000 1.25646420e+00 1.40101708e+00 3.79307465e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1936 3.5610 0.9641 4.8795 -212.7644 -163.1936 -164.1988 -33.5374 5.0846 0.3101 -32.7121 16.8587 15.8535 -33.5374 5.0846 0.3101 526.6323 18.2429 3.8004 25.8514 110.5099 52.1257 -50.2468 13.7488 29.6841 -18.3174 -19961.8035 -4691.7012 -624.1158 -2037.3076 582.3995 -626.2013 -19.5518 31.4771 -143.2589 -4091.4591 -3457.1092 -845.7101 -212.5475 4.3094 -24.3234 0 -1349.3289567 7.935E-9 1.619E-5 -24.3206725,12.5339969,11.7866756,-24.9342718,3.78031,0.2305174 C01 [X(C19H19N3O6)] 1.2564642 1.4010171 0.3793075 @ 0.000004950 -0.000005549 -0.000007080 -0.000011457 -0.000003530 0.000008891 0.000003368 0.000002012 0.000017238 -0.000006072 0.000007247 0.000028111 0.000035462 -0.000023856 -0.000013582 0.000014202 0.000042720 0.000016817 -0.000005568 0.000003199 -0.000034396 0.000008624 0.000010682 -0.000024218 -0.000045243 -0.000019419 -0.000011708 -0.000030683 -0.000081650 0.000041846 0.000012721 0.000045241 -0.000015119 -0.000032791 -0.000004233 -0.000024222 0.000041762 0.000020576 0.000020616 0.000001972 0.000005546 0.000007302 0.000012674 0.000011529 0.000002946 0.000022846 -0.000014478 0.000002326 0.000010647 0.000014034 0.000021045 -0.000030051 -0.000009799 0.000011967 -0.000010140 0.000003667 0.000026609 -0.000008795 0.000009237 0.000004735 0.000007361 -0.000003482 -0.000007257 -0.000008185 -0.000002764 -0.000016062 0.000024923 0.000003683 0.000003006 0.000023237 0.000019712 -0.000006821 -0.000003622 -0.000026241 -0.000013709 -0.000010058 0.000000201 0.000001391 -0.000014567 0.000001032 0.000005458 0.000009712 -0.000006016 -0.000033446 0.000006560 0.000012488 -0.000004963 -0.000000329 0.000000935 -0.000006062 -0.000005659 -0.000003054 -0.000001520 0.000002923 -0.000003185 0.000014659 -0.000010803 -0.000003436 0.000010049 -0.000002617 -0.000008980 -0.000000651 -0.000004219 0.000009417 -0.000005428 -0.000002223 -0.000001747 -0.000003380 -0.000000493 -0.000003787 -0.000004997 0.000006509 0.000003125 0.000001778 0.000007292 -0.000001522 -0.000003385 -0.000000415 0.000000948 -0.000005997 -0.000001912 0.000000282 -0.000004158 -0.000003565 0.000001413 -0.000009338 -0.000006610 -0.000001614 -0.000000156 -0.000009900 -0.000010314 0.000003937 0.000004401 0.000009019 -0.000000991 0.000008486 -0.000003391 -0.000001443 -0.000004657 0.000004101 0.000009364 366.21979999999974 AuxInfo=1/0/N:22,20,21,16,17,23,24,25,26,15,19,11,12,18,27,10,14,28,13,8,7,9,2,3,4,1,5,6/E:(2,3)(4,5)(6,7)(8,9)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,17.3,18.3,19.3,23.1,25.1,26.1,27.1,28.1/rA:47O1O1OO1O1O1NNNCCC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s7;s10;s11;s1s8s10;s2s7;s14;s12;s12;s8;s15;s16;s17;s20s21;s18;s18;s23;s24;s9s25s26;s3s4s19;s10;s11;s11;s7;s15;s15;s8;s16;s17;s19;s19;s20;s21;s22;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000102818 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H19N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 366.21979999999974 0 1 AuxInfo=1/0/N:22,20,21,16,17,23,24,25,26,15,19,11,12,18,27,10,14,28,13,8,7,9,2,3,4,1,5,6/E:(2,3)(4,5)(6,7)(8,9)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,17.3,18.3,19.3,23.1,25.1,26.1,27.1,28.1/rA:47O1O1OO1O1O1NNNCCC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s7;s10;s11;s1s8s10;s2s7;s14;s12;s12;s8;s15;s16;s17;s20s21;s18;s18;s23;s24;s9s25s26;s3s4s19;s10;s11;s11;s7;s15;s15;s8;s16;s17;s19;s19;s20;s21;s22;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14623.inp" -scrdir="/scratch/" chk=000102818-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 000102818 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 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000279 0.000048 0.114652 0.025247 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.658992e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2391.1040478740 318 748 318 101 101 IExCor= 1009 DFT=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 0 366.21979999999974 AuxInfo=1/0/N:22,20,21,16,17,23,24,25,26,15,19,11,12,18,27,10,14,28,13,8,7,9,2,3,4,1,5,6/E:(2,3)(4,5)(6,7)(8,9)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,17.3,18.3,19.3,23.1,25.1,26.1,27.1,28.1/rA:47O1O1OO1O1O1NNNCCC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s7;s10;s11;s1s8s10;s2s7;s14;s12;s12;s8;s15;s16;s17;s20s21;s18;s18;s23;s24;s9s25s26;s3s4s19;s10;s11;s11;s7;s15;s15;s8;s16;s17;s19;s19;s20;s21;s22;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.853834 0.000000 8.338534 5.129748 0.000000 7.462996 4.843553 2.320665 0.000000 7.696542 11.531439 15.742487 15.119655 0.000000 7.021594 11.441133 15.143919 14.427753 2.283032 0.000000 2.654691 2.315341 6.113089 5.305873 9.943759 9.554744 0.000000 2.351842 5.172263 9.627855 8.977170 6.393784 6.423652 3.675910 0.000000 6.700077 10.823460 14.825949 14.155502 1.293814 1.292798 9.085737 5.698389 0.000000 2.457556 2.804200 7.369129 6.673788 8.854509 8.733527 1.461635 2.464259 8.112802 0.000000 3.543351 3.211392 8.034154 7.101019 9.212563 9.307482 2.514063 3.094459 8.588884 1.575751 0.000000 4.454240 4.154289 9.221689 8.465894 8.683764 9.148093 3.851388 3.118751 8.258553 2.592409 1.521678 0.000000 1.269058 4.264131 8.417564 7.665627 7.532414 7.240904 2.415300 1.388598 6.696942 1.544892 2.600556 3.290648 0.000000 4.003349 1.275286 4.931416 4.313660 11.200492 10.874511 1.378157 4.865622 10.378779 2.473455 3.191235 4.448899 3.711045 0.000000 4.778085 2.466483 3.752063 2.902821 12.314826 11.764882 2.463697 6.117540 11.400337 3.839417 4.539873 5.898969 4.835458 1.530335 0.000000 4.942811 5.534699 10.542881 9.639529 7.970908 8.597381 4.942268 3.352091 7.653541 3.655269 2.567499 1.419838 3.872316 5.712338 7.102972 0.000000 5.336549 4.076481 9.190041 8.762200 9.203171 9.854792 4.422309 3.825830 8.885891 3.215192 2.548271 1.422516 4.098816 4.718455 6.229512 2.444105 0.000000 2.994091 6.563388 10.849597 10.183431 5.022940 5.023355 4.937386 1.416433 4.283791 3.844227 4.412532 4.287260 2.529670 6.187143 7.346867 4.143578 4.986913 0.000000 6.095120 2.866601 2.404681 2.476985 13.460679 12.969670 3.739161 7.256604 12.579594 4.965841 5.672506 6.877702 6.061370 2.531615 1.538381 8.187386 6.932470 8.512996 0.000000 6.117476 6.572480 11.671324 10.898404 7.813568 8.803737 6.205418 4.194217 7.727404 4.845586 3.867245 2.464637 4.998069 6.906179 8.352569 1.414692 2.825590 4.732323 9.336229 0.000000 6.436751 5.398817 10.462480 10.128247 9.065757 10.033458 5.796630 4.578453 8.947803 4.519411 3.852026 2.463559 5.172274 6.106519 7.620698 2.823042 1.412693 5.483106 8.254716 2.445983 0.000000 6.778922 6.519473 11.638771 11.122174 8.386496 9.531650 6.568151 4.739723 8.391829 5.200458 4.372360 2.850793 5.557338 7.076569 8.581582 2.451021 2.452189 5.370538 9.369497 1.414223 1.415702 0.000000 4.393548 7.455185 11.990154 11.397458 4.173709 4.800266 6.097838 2.422078 3.771691 4.841998 5.156767 4.608176 3.758674 7.264069 8.533562 4.181086 5.119267 1.425154 9.633972 4.329667 5.238932 4.869874 0.000000 2.917461 7.292240 11.115785 10.372318 4.812706 4.186003 5.372849 2.497452 3.784064 4.587404 5.326451 5.483912 3.067395 6.696406 7.638464 5.348393 6.285790 1.423812 8.865871 6.036925 6.878506 6.767632 2.466539 0.000000 5.392086 8.821148 13.236644 12.632509 2.772502 3.651553 7.364032 3.718094 2.491837 6.175925 6.507452 5.958920 4.970948 8.573061 9.783261 5.384815 6.470340 2.454653 10.904322 5.376516 6.461464 5.938037 1.401885 2.847748 0.000000 4.272532 8.683972 12.451347 11.717100 3.653016 2.780762 6.775164 3.762797 2.494862 5.976919 6.641540 6.657709 4.468066 8.097652 9.013524 6.331735 7.426298 2.444335 10.232762 6.824274 7.848110 7.570522 2.827595 1.405586 2.465808 0.000000 5.325576 9.352256 13.433850 12.763500 2.376639 2.377248 7.638750 4.221621 1.476967 6.638918 7.134554 6.846726 5.239088 8.923827 9.981274 6.336530 7.494039 2.806824 11.159341 6.534205 7.659856 7.206596 2.423613 2.436653 1.413693 1.412240 0.000000 7.239202 4.229060 1.401666 1.251779 14.774503 14.164765 4.979959 8.601648 13.845403 6.297064 6.882708 8.159094 7.343110 3.846116 2.533797 9.425694 8.286060 9.832466 1.513154 10.618815 9.618784 10.709015 11.003997 10.089937 12.256246 11.443729 12.441650 0.000000 3.200791 2.587103 7.324646 6.967862 8.979768 9.023955 2.094521 2.715089 8.324336 1.108918 2.177392 2.694438 2.186627 2.658808 4.125634 3.910384 2.793458 4.087921 4.962603 4.876115 4.031779 4.927832 4.905025 4.981862 6.265263 6.324194 6.857036 6.406508 0.000000 3.425068 4.000198 8.466533 7.259118 9.108079 9.072122 2.865674 3.308025 8.430361 2.201007 1.105028 2.182157 2.752149 3.716319 4.843949 2.679749 3.466116 4.443997 6.144166 4.089261 4.641002 4.893475 5.260544 5.181568 6.516191 6.451272 7.016480 7.218174 3.084212 0.000000 4.315343 2.554126 7.327161 6.395849 10.304388 10.392610 2.577493 4.121769 9.683455 2.146310 1.104575 2.156207 3.485056 2.759076 4.048410 3.324772 2.780447 5.478045 5.046173 4.520516 4.134401 4.847906 6.219501 6.364545 7.585059 7.703946 8.224351 6.188415 2.544618 1.787816 0.000000 2.154654 3.248440 6.302011 5.336342 9.789954 9.173880 1.027003 3.820342 8.834324 2.122989 3.194493 4.560227 2.437746 2.116736 2.649390 5.477742 5.283014 4.894910 4.053244 6.784991 6.625720 7.282301 6.187840 5.055351 7.348984 6.423596 7.433423 5.133986 2.888153 3.247875 3.406333 0.000000 4.377350 3.321758 4.092578 3.228152 12.002009 11.267264 2.594525 6.053211 11.011954 4.041274 4.968416 6.368011 4.708030 2.185389 1.105577 7.484714 6.809170 7.150267 2.195265 8.769470 8.197380 9.086078 8.430090 7.241879 9.594307 8.569257 9.640587 2.956092 4.423767 5.152585 4.690891 2.361359 0.000000 5.205995 2.981979 3.991414 2.507121 12.787276 12.222926 2.945692 6.587189 11.868455 4.277456 4.649466 6.074140 5.292509 2.154234 1.107948 7.193836 6.539829 7.818317 2.162629 8.491462 7.942513 8.823189 9.003985 8.101614 10.256223 9.474460 10.451231 2.613672 4.736927 4.770712 4.050540 3.066619 1.771963 0.000000 3.221272 4.988680 9.755089 9.181089 6.696200 7.039845 3.919648 1.026872 6.174654 2.509686 2.801419 2.386220 2.050672 4.934768 6.326378 2.658300 2.919893 2.078426 7.368166 3.356814 3.564042 3.754227 2.530328 3.383756 3.929716 4.522725 4.724777 8.758545 2.503881 3.234244 3.791021 4.303284 6.432951 6.780867 0.000000 4.712127 5.962250 10.778722 9.670525 7.790165 8.242665 5.021646 3.437909 7.391484 3.868398 2.776258 2.179554 3.845862 5.930508 7.200637 1.096956 3.439267 4.065951 8.424156 2.178282 3.919969 3.442913 4.239759 5.072219 5.330777 6.011511 6.111432 9.580014 4.389605 2.432665 3.608095 5.382723 7.486923 7.189729 3.037329 0.000000 5.430458 3.254819 8.284691 8.043420 9.930492 10.464438 4.070583 4.239017 9.547751 3.101145 2.740610 2.180381 4.251782 4.088678 5.577197 3.437878 1.097426 5.511063 6.097800 3.922716 2.180102 3.446243 5.801401 6.730142 7.177043 7.945743 8.127251 7.470136 2.449413 3.804952 2.655603 5.027240 6.235207 5.970222 3.450659 4.345181 0.000000 6.496364 2.409375 2.789231 3.067067 13.633474 13.323209 3.955401 7.330487 12.832864 4.965641 5.478341 6.536864 6.248156 2.595034 2.162152 7.896604 6.424692 8.660442 1.108971 8.957636 7.688560 8.870431 9.670246 9.180257 10.994105 10.566488 11.385063 2.140338 4.820324 6.074533 4.718240 4.508797 3.077555 2.626181 7.286412 8.244089 5.515280 0.000000 6.151739 3.276236 2.516594 3.264329 13.322104 12.802704 4.032026 7.293427 12.436892 5.185509 6.126326 7.249821 6.149549 2.969563 2.208432 8.578939 7.203302 8.484594 1.103596 9.675317 8.476042 9.632990 9.598399 8.791849 10.826382 10.118790 11.046515 2.146086 5.031508 6.677916 5.625793 4.293619 2.487712 3.085958 7.442159 8.869118 6.328720 1.765464 0.000000 6.723642 7.600732 12.669805 11.800902 7.504846 8.621678 7.080615 4.803458 7.528357 5.733301 4.743967 3.453673 5.698171 7.862771 9.274725 2.178075 3.921203 5.078734 10.323790 1.095664 3.440688 2.180272 4.497439 6.294465 5.317752 6.901551 6.471287 11.579520 5.855002 4.775248 5.441679 7.572711 9.644049 9.365071 4.082230 2.504126 5.018234 9.979715 10.680209 0.000000 7.236036 5.728193 10.629927 10.512200 9.690966 10.749028 6.437129 5.392910 9.637228 5.240128 4.723058 3.453027 5.969967 6.583913 8.078804 3.918547 2.175675 6.280708 8.531717 3.439767 1.095558 2.180597 5.975636 7.679096 7.150263 8.623404 8.384672 9.906603 4.574736 5.601525 4.866318 7.319589 8.705503 8.467207 4.384922 5.015451 2.506555 7.878150 8.683472 4.347865 0.000000 7.768488 7.518204 12.615431 12.165592 8.532212 9.900971 7.638998 5.632016 8.699958 6.260461 5.467815 3.946256 6.553240 8.126598 9.638199 3.444623 3.445016 6.102147 10.376169 2.181390 2.182667 1.095476 5.389280 7.498596 6.289163 8.167088 7.634016 11.725314 5.930091 5.969912 5.921079 8.352370 10.150532 9.894417 4.655591 4.348338 4.351331 9.839341 10.610700 2.514280 2.514206 0.000000 4.893194 7.216694 11.980193 11.452103 4.833674 5.772815 6.164726 2.629334 4.655587 4.785966 4.899797 4.063250 4.013012 7.210283 8.586127 3.598670 4.384373 2.187330 9.610477 3.494415 4.296842 3.866903 1.096693 3.458332 2.166463 3.924255 3.420892 11.017881 4.702543 5.144418 5.904213 6.429305 8.620932 9.046934 2.284167 3.893643 5.143729 9.520623 9.608706 3.722979 4.998444 4.326827 0.000000 2.204864 6.913898 10.383411 9.576982 5.785533 4.853034 4.825994 2.745273 4.670149 4.316867 5.207812 5.664365 2.782566 6.161416 6.937711 5.706570 6.532823 2.178712 8.199752 6.590273 7.314639 7.342570 3.451380 1.090678 3.938313 2.177878 3.432868 9.344333 4.839315 4.998630 6.168841 4.338931 6.435138 7.386920 3.754447 5.368961 6.853410 8.619528 8.130067 6.933738 8.124754 8.166021 4.354232 0.000000 6.433756 9.592088 14.136408 13.575250 2.427590 3.974158 8.279780 4.604779 2.690353 7.020653 7.234925 6.499799 5.921872 9.442772 10.710842 5.810053 6.890778 3.456081 11.794472 5.535609 6.659409 5.992048 2.184163 3.940105 1.092721 3.446471 2.170737 13.174161 7.029437 7.283278 8.292409 8.334326 10.576062 11.182837 4.636553 5.832062 7.657925 11.820032 11.715156 5.340585 7.273018 6.152889 2.520767 5.030749 0.000000 4.734257 9.372548 12.824847 12.050234 3.976077 2.435773 7.346623 4.670403 2.691939 6.714110 7.448810 7.600901 5.172867 8.677327 9.453249 7.299341 8.417771 3.444887 10.688198 7.855078 8.901646 8.641413 3.920354 2.180923 3.445456 1.093144 2.167279 11.823846 7.124128 7.184069 8.485762 6.863982 8.899440 9.900685 5.506914 6.900000 8.894278 11.116812 10.548395 7.908525 9.682558 9.250666 5.017036 2.530988 4.331305 0.000000 9.106959 5.993806 0.995939 2.393578 16.601313 15.942514 6.912731 10.488430 15.659888 8.210598 8.810524 10.036896 9.244616 5.756081 4.483087 11.333314 10.052816 11.702759 3.271390 12.487911 11.335822 12.492915 12.869897 11.925701 14.110639 13.256508 14.274486 1.968323 8.230198 9.173966 8.073592 7.042092 4.770665 4.540279 10.636346 11.523555 9.164895 3.651171 3.475771 13.470194 11.519171 13.477484 12.877551 11.156059 15.025605 13.593666 0.000000 C19H19N3O6 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 0 366.21979999999974 AuxInfo=1/0/N:22,20,21,16,17,23,24,25,26,15,19,11,12,18,27,10,14,28,13,8,7,9,2,3,4,1,5,6/E:(2,3)(4,5)(6,7)(8,9)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,17.3,18.3,19.3,23.1,25.1,26.1,27.1,28.1/rA:47O1O1OO1O1O1NNNCCC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s7;s10;s11;s1s8s10;s2s7;s14;s12;s12;s8;s15;s16;s17;s20s21;s18;s18;s23;s24;s9s25s26;s3s4s19;s10;s11;s11;s7;s15;s15;s8;s16;s17;s19;s19;s20;s21;s22;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2608788 0.0649192 0.0538652 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= 21321 NPrTT= 110391 LenC2= 16041 LenP2D= 48897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.62D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 289 289 289 289 289 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1348.64635110986 -1348.72741899416 -0.081067884302 -1336.95943201286 11.767986981305 -1348.72400313051 -11.764571117654 -1346.70802423459 2.015978895919 -1349.27092573747 -2.562901502876 -1349.28581308723 -0.014887349760 -1349.32613817464 -0.040325087412 -1349.32637883026 -0.000240655615 -1349.32854754767 -0.002168717414 -1349.32872073338 -0.000173185706 -1349.32874034218 -0.000019608807 -1349.32898951279 -0.000249170603 -1349.32898480716 0.000004705626 -1349.32899375607 -0.000008948907 -1349.32899789576 -0.000004139697 -1349.32899933016 -0.000001434391 -1349.32899971571 -0.000000385551 -1349.32899972729 -0.000000011587 -1349.32899972800 -0.000000000708 -1349.32899972801 -0.000000000010 -1349.32899972807 -0.000000000063 -1349.32899973 22 1.343069349194e+03 -7.933034913450e+03 2.849532516654e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326356 IEndB= 326356 NGot= 939524096 MDV= 939315823 LenX= 939315823 LenY= 939214258 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523304 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.19D-14 1.00D-09 XBig12= 9.41D+02 1.61D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 6.38D+02 6.34D+00. 141 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 1.30D+00 1.14D-01. 141 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 1.49D-03 3.81D-03. 119 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 2.73D-07 5.23D-05. 17 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 2.56D-11 5.94D-07. 3 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 5.63D-15 6.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.35D-14 Solved reduced A of dimension 703 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 384.901 4.235 248.352 1.868 -32.786 159.960 660.251 29.838 521.505 3.210 -121.952 331.329 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7460.100S 2017-07-26T15:35:07.000+02:00 -18.81758 -18.79900 -18.79883 -18.78238 -18.77491 -18.74930 -14.21041 -14.08004 -14.04342 -10.04633 -10.04551 -10.01704 -9.99638 -9.98200 -9.97896 -9.94812 -9.94680 -9.94533 -9.94252 -9.93717 -9.93190 -9.93117 -9.93098 -9.93061 -9.93060 -9.92827 -9.92566 -9.92487 -1.10767 -1.02393 -0.99602 -0.96204 -0.95218 -0.94361 -0.90488 -0.86586 -0.82196 -0.80451 -0.75816 -0.74370 -0.73341 -0.71810 -0.69946 -0.69748 -0.66383 -0.64616 -0.61852 -0.60663 -0.57788 -0.57178 -0.55801 -0.54763 -0.54593 -0.54199 -0.52480 -0.49599 -0.48568 -0.48220 -0.46807 -0.46343 -0.45707 -0.45407 -0.44925 -0.43655 -0.43169 -0.42661 -0.42605 -0.42250 -0.42136 -0.41257 -0.40647 -0.39932 -0.39754 -0.39390 -0.38981 -0.38305 -0.38074 -0.36935 -0.36057 -0.36020 -0.34902 -0.34401 -0.33864 -0.33817 -0.33236 -0.32462 -0.32056 -0.31105 -0.30853 -0.28355 -0.27051 -0.26232 -0.25746 -0.25366 -0.25293 -0.24766 -0.24236 -0.23895 -0.23759 -0.23237 -0.22043 -0.13910 -0.08189 -0.07367 -0.06517 -0.06387 -0.05854 -0.03856 -0.02904 0.03248 0.03452 0.04904 0.05705 0.06359 0.07340 0.07434 0.07580 0.08319 0.09243 0.09836 0.10706 0.10949 0.11188 0.11765 0.12280 0.12985 0.13328 0.13378 0.13729 0.14233 0.14339 0.15092 0.15437 0.15615 0.16204 0.16597 0.17070 0.17485 0.17853 0.18173 0.19445 0.19760 0.20002 0.21179 0.21480 0.22103 0.23397 0.23593 0.24016 0.24599 0.24943 0.25578 0.26138 0.26835 0.26940 0.27206 0.28060 0.28211 0.28715 0.29458 0.29939 0.30130 0.30969 0.31369 0.31628 0.31740 0.32475 0.32668 0.32977 0.33321 0.34232 0.34885 0.35025 0.35272 0.35550 0.36375 0.36989 0.37126 0.37251 0.37483 0.38165 0.38395 0.39245 0.39734 0.39997 0.40145 0.41191 0.41417 0.42418 0.42848 0.43169 0.44386 0.45065 0.45936 0.46156 0.46774 0.47363 0.47913 0.48558 0.48836 0.49331 0.51259 0.52170 0.52998 0.53218 0.53959 0.54905 0.55999 0.56617 0.58313 0.58784 0.59143 0.59549 0.60209 0.60634 0.62077 0.63178 0.63597 0.64054 0.64491 0.64743 0.65636 0.67084 0.67575 0.67871 0.69047 0.69947 0.70957 0.72093 0.73305 0.73764 0.75404 0.76445 0.78660 0.79306 0.79737 0.81616 0.82818 0.82899 0.83962 0.84481 0.86469 0.87142 0.88124 0.89134 0.89473 0.89865 0.90125 0.91173 0.93666 0.94121 0.95155 0.96801 0.97654 0.98222 1.00100 1.00817 1.01580 1.02451 1.03077 1.03667 1.05969 1.07788 1.09515 1.10956 1.14164 1.15307 1.17755 1.18191 1.20733 1.20902 1.23872 1.25344 1.27817 1.28777 1.32630 1.34069 1.35328 1.37190 1.38472 1.43794 1.46637 1.48396 1.52922 1.54362 1.55824 1.66874 1.68117 1.70715 1.74807 22.25128 22.29944 22.35266 22.42185 22.43961 22.51595 22.51998 22.53217 22.54038 22.58451 22.58919 22.60142 22.62984 22.64825 22.65352 22.67354 22.68708 22.74065 22.75169 31.34404 31.48670 31.50251 41.44305 41.44927 41.51419 41.51798 41.55453 41.55718 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 O O O 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 H H H H H H H H H H H H H H H H H H H -0.258669 -0.289218 -0.413760 -0.241678 -0.214989 -0.210711 -0.412161 -0.436128 0.021155 -0.186329 -0.597388 0.436395 0.136248 0.252316 -0.553694 -0.416733 -0.390534 0.512575 -0.471585 -0.233967 -0.230036 -0.242388 -0.421287 -0.315772 -0.349142 -0.363123 0.393422 0.192881 0.288954 0.230375 0.283424 0.349427 0.233649 0.275538 0.347134 0.245570 0.269589 0.295282 0.257457 0.237624 0.235668 0.237148 0.246444 0.315747 0.288743 0.288184 0.378344 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 O O O 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 -0.258669 -0.289218 -0.035416 -0.241678 -0.214989 -0.210711 -0.062734 -0.088994 0.021155 0.102625 -0.083590 0.436395 0.136248 0.252316 -0.044506 -0.171163 -0.120945 0.512575 0.081154 0.003657 0.005632 -0.005240 -0.174843 -0.000025 -0.060399 -0.074939 0.393422 0.192881 0.00000 -1.30261950e+00 1.38411684e+00 -2.70004475e-01 3.84901402e+02 4.23525836e+00 2.48352312e+02 1.86752130e+00 -3.27861184e+01 1.59959861e+02 -4.4408 -0.0004 0.0005 0.0006 4.9007 8.0782 16.0986 22.5588 26.3528 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 16.0812 22.2865 25.9208 30.1673 32.4844 35.0876 54.9941 62.5264 71.8032 80.1122 83.5541 94.9597 105.4293 119.8577 129.2970 150.8346 171.4839 193.0403 232.9524 242.1419 278.7180 305.9325 317.8030 338.9697 346.4384 369.0213 389.1029 404.2931 418.2771 432.7689 486.4648 497.2022 508.1961 508.9387 523.5297 561.6220 588.6311 606.6779 617.5895 620.9923 642.4682 649.0106 652.5406 668.1772 672.1853 684.2176 695.9204 709.3047 734.4455 742.8404 758.9958 774.2843 798.0058 820.0336 832.9855 843.7706 866.5319 880.9715 881.7465 884.9275 929.5998 943.2686 984.6463 985.3453 988.1262 989.1777 1000.8199 1002.5019 1011.0617 1012.5980 1018.2372 1027.2552 1045.1705 1080.5128 1090.8168 1096.1106 1119.8279 1126.8705 1158.2484 1163.1348 1175.2558 1180.4382 1188.8811 1190.0375 1211.7543 1220.9037 1224.9499 1240.7428 1262.7285 1273.3871 1279.5375 1300.9153 1308.2860 1323.2373 1335.2888 1351.0877 1361.2488 1378.5546 1380.4938 1398.4469 1427.3110 1442.4020 1443.3339 1454.1321 1461.5306 1476.3802 1483.2915 1488.1847 1528.8765 1588.1362 1590.1706 1599.7024 1610.9524 1613.4450 1625.4637 1663.4677 2984.8724 2990.2753 2996.8315 3009.4018 3047.8101 3071.9883 3075.4076 3120.6817 3122.2955 3133.4444 3137.7507 3149.7298 3167.0502 3179.6488 3186.3954 3203.2708 3459.3739 3477.3968 3513.1676 7.3608 6.1749 8.1616 5.9490 6.7411 6.9008 5.6796 6.3385 4.8559 5.7418 3.7005 5.9547 4.5357 4.0592 5.3766 7.6604 6.2213 6.1704 7.5618 6.1664 5.2983 5.3567 5.1291 5.0978 2.8945 4.3125 7.4986 2.8505 3.0201 5.0980 3.4289 2.9136 3.4931 5.4019 2.4048 4.0763 5.5083 3.4173 6.1659 6.4432 3.9349 2.7022 2.2194 4.1559 1.5207 1.2713 2.7068 2.0556 3.5503 4.1104 1.7598 5.5452 1.8605 3.8862 4.8587 1.3388 1.2502 1.7486 2.6464 4.5123 1.7483 2.7937 1.3493 2.0473 1.9022 4.4568 3.1357 1.3827 1.3927 2.6469 2.3306 2.2058 3.3620 1.6023 2.4926 3.0369 1.3436 2.6352 1.1657 1.3895 1.0611 1.5692 1.9906 1.1232 1.9797 2.0279 4.1566 1.3302 1.3359 2.0274 1.5528 1.3655 1.3376 1.4096 1.3056 2.0697 3.7412 2.7044 3.9050 6.1363 4.7045 2.1636 1.0736 1.1019 1.1732 2.2780 2.2899 2.5504 2.3152 6.4339 7.0252 6.5583 5.8327 4.7189 4.5977 8.0993 1.0816 1.0633 1.0624 1.0603 1.0982 1.1043 1.0963 1.0887 1.0875 1.0912 1.0906 1.0956 1.1013 1.0907 1.0946 1.0960 1.0771 1.0779 1.0639 0.0011 0.0018 0.0032 0.0032 0.0042 0.0050 0.0101 0.0146 0.0148 0.0217 0.0152 0.0316 0.0297 0.0344 0.0530 0.1027 0.1078 0.1355 0.2418 0.2130 0.2425 0.2954 0.3052 0.3451 0.2047 0.3460 0.6689 0.2745 0.3113 0.5625 0.4781 0.4244 0.5315 0.8244 0.3883 0.7575 1.1245 0.7410 1.3856 1.4639 0.9570 0.6706 0.5568 1.0932 0.4048 0.3507 0.7724 0.6093 1.1283 1.3364 0.5973 1.9587 0.6980 1.5397 1.9863 0.5616 0.5531 0.7996 1.2122 2.0819 0.8902 1.4645 0.7708 1.1711 1.0943 2.5693 1.8506 0.8187 0.8388 1.5991 1.4237 1.3714 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