Gaussian 09 GINC-KIMIK2026 CBGUSER 000101024 EM64L-G09RevD.01 25-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 482.89409999999975 0 1 AuxInfo=1/0/N:22,23,17,20,21,15,16,12,10,13,24,18,19,9,11,14,8,1,2,4,3,7,6,5/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3/rA:38BrBrClClOOOCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5s6;s5;s6s9;s8;s7s9;s1s8;s3s11;s11;s14;s15;s4s16s17;s7;s19;s19;s20;s21;s2s22s23;s9;s10;s10;s12;s12;s13;s13;s15;s16;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11015.inp" -scrdir="/scratch/" chk=000101024.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000101024 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 79 79 35 35 16 16 16 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 78.9183361 78.9183361 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 3 3 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 23 13 24 14 18 8 9 8 10 12 19 11 13 10 12 25 26 27 14 15 28 29 30 31 16 17 32 18 33 18 34 20 21 22 35 23 36 24 37 24 38 1.9413 1.8898 1.7261 1.721 1.4416 1.4295 1.4423 1.4273 1.4196 1.3713 1.5215 1.5281 1.5066 1.5136 1.097 1.0958 1.0929 1.3966 1.3963 1.0959 1.0984 1.0968 1.0852 1.3949 1.3947 1.0858 1.3949 1.0879 1.3949 1.087 1.3896 1.3898 1.3949 1.0856 1.3949 1.0862 1.3949 1.0871 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 5 5 5 6 6 11 5 5 5 10 10 12 6 6 6 9 9 26 8 8 14 7 7 7 9 9 28 1 1 1 8 8 30 3 3 11 11 11 17 14 14 18 15 15 18 4 4 16 7 7 20 19 19 22 19 19 23 20 20 24 21 21 24 2 2 22 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 9 10 19 6 11 13 11 13 13 10 12 25 12 25 25 9 26 27 26 27 27 14 15 15 9 28 29 28 29 29 8 30 31 30 31 31 11 16 16 17 32 32 18 33 33 18 34 34 16 17 17 20 21 21 22 35 35 23 36 36 24 37 37 24 38 38 22 23 23 105.3595 104.9883 116.8758 108.6184 110.4959 108.5502 110.7344 107.9622 110.4025 103.0833 110.542 106.736 113.9929 111.2526 110.7458 102.8304 108.0765 110.4815 112.649 113.3075 109.232 121.7616 118.4568 119.7817 109.022 109.2815 110.8979 110.1048 107.7639 109.7532 109.635 104.1594 107.5893 109.4563 119.3804 105.5233 121.1746 118.7221 120.1033 120.1154 122.5431 117.3415 119.9973 120.1034 119.8994 120.0023 119.2224 120.7753 120.0361 119.9638 120.0001 119.6222 119.6403 120.7375 119.6365 122.6657 117.6739 119.6303 120.5722 119.7975 120.0021 119.1052 120.8917 119.9996 119.0791 120.9213 119.9935 120.0125 119.994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 10 10 10 8 8 8 19 19 19 12 12 5 5 6 6 13 13 5 5 5 6 6 6 11 11 11 5 5 5 12 12 12 25 25 25 5 5 5 10 10 10 25 25 25 8 8 15 15 8 8 14 14 3 3 11 11 11 11 32 32 14 14 33 33 15 15 34 34 7 7 21 21 7 7 20 20 19 19 35 35 19 19 36 36 20 20 37 37 21 21 38 38 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 8 8 8 9 9 9 8 8 8 10 10 10 12 12 12 19 19 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 6 11 13 10 12 25 5 11 13 9 26 27 9 28 29 20 21 14 15 14 15 14 15 1 30 31 1 30 31 1 30 31 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 3 16 3 16 17 32 17 32 18 33 18 33 18 34 18 34 4 17 4 17 4 16 4 16 22 35 22 35 23 36 23 36 24 37 24 37 24 38 24 38 2 23 2 23 2 22 2 22 -10.2659 -131.9185 106.883 29.9136 152.1146 -87.3758 -14.9551 106.5516 -132.4792 32.7294 -86.5973 153.9443 -150.6074 89.0076 -32.1128 -29.9995 150.0514 179.9121 -0.0937 59.5177 -120.488 -59.9951 119.9992 59.7202 -53.951 -175.594 177.2882 63.6171 -58.026 -61.5358 -175.207 63.15 -39.2858 76.8089 -158.5524 -159.1372 -43.0424 81.5963 74.7681 -169.1371 -44.4984 63.9708 -176.152 -56.4699 179.5261 -60.5967 59.0853 -54.1137 65.7635 -174.5544 0.019 -179.9962 -179.9752 0.0097 179.995 0.0607 -0.0107 -179.945 179.9762 -0.0095 -0.009 -179.9947 0.0111 -179.9935 179.9487 -0.0558 179.9976 0.0094 -0.0168 179.9951 -179.9986 -0.0104 0.006 179.9942 -179.9529 -1.7726 -0.0044 178.1759 179.9561 -0.0789 0.0076 179.9726 0.002 179.6402 -178.2683 1.3699 -0.0084 179.9711 -179.9737 0.0058 -179.9193 -0.0029 0.4491 -179.6345 179.9225 0.0061 -0.0566 -179.973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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= 15931 NPrTT= 78329 LenC2= 13396 LenP2D= 41127. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 286 RedAO= T EigKep= 5.12D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 55 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00274 0.00335 0.00460 0.00728 0.01088 0.01486 0.01785 0.01950 0.02125 0.02135 0.02152 0.02155 0.02156 0.02156 0.02158 0.02164 0.02177 0.02188 0.02190 0.02199 0.02244 0.02282 0.02365 0.03110 0.03786 0.04474 0.05091 0.05370 0.05592 0.05638 0.05835 0.06023 0.06062 0.07666 0.08541 0.09744 0.10188 0.11033 0.11297 0.12019 0.13520 0.14051 0.15089 0.15310 0.15676 0.15940 0.15961 0.16007 0.16010 0.16024 0.16109 0.16957 0.17692 0.18869 0.19408 0.21162 0.21693 0.22081 0.22700 0.22774 0.23083 0.23456 0.24068 0.24327 0.24812 0.24977 0.25530 0.25651 0.27697 0.27873 0.29133 0.30142 0.30756 0.31298 0.32053 0.32876 0.33792 0.33929 0.34081 0.34174 0.34232 0.34516 0.34841 0.35136 0.35159 0.35201 0.35248 0.35378 0.35521 0.35967 0.36430 0.37634 0.38277 0.40934 0.41898 0.42677 0.43159 0.43761 0.45474 0.46102 0.46546 0.46663 0.47043 0.47382 0.48466 0.49098 0.52723 RFO step: Lambda=-5.91215405D-08. 1 2 0.00087810 0.00000035 0.00000441 0.00000440 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 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 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 3.79967 3.71262 3.45068 3.43610 2.79281 2.82013 2.79705 2.78401 2.76830 2.65452 2.90865 2.90193 2.92905 2.88200 2.08728 2.09595 2.07807 2.67764 2.68147 2.10167 2.09429 2.07539 2.07594 2.66410 2.66416 2.06646 2.65886 2.06458 2.65843 2.06569 2.67694 2.67732 2.67433 2.06668 2.66035 2.06691 2.65874 2.06682 2.67051 2.06635 1.89583 1.83763 2.05414 1.83604 1.91872 1.90908 1.94825 1.82235 2.01883 1.81752 1.94511 1.86518 1.96139 1.95993 1.91108 1.81420 1.92473 1.86492 1.94791 1.98456 1.92247 2.16245 2.07826 2.04203 1.87214 1.91529 1.93457 1.91014 1.92769 1.90378 1.96640 1.85296 1.85172 1.90698 1.93341 1.95110 2.13040 2.01729 2.13544 2.13322 2.05230 2.09743 2.06489 2.10404 2.11423 2.06633 2.10856 2.10824 2.07163 2.08754 2.12399 2.17509 2.00934 2.09875 2.08763 2.12248 2.07307 2.09652 2.07548 2.11118 2.08714 2.09228 2.10377 2.08170 2.09661 2.10487 2.08559 2.08297 2.11462 0.30477 -1.79515 2.25349 0.07456 2.19311 -2.00282 -0.58307 1.49724 -2.59270 0.62400 -1.46607 2.72775 3.13502 1.06145 -1.04242 -0.01449 3.13049 2.92474 -0.25008 0.89415 -2.28066 -1.18602 1.92235 1.20647 -0.84860 -3.00551 -3.11899 1.10912 -1.04779 -0.97094 -3.02601 1.10026 -0.42654 1.64772 -2.44769 -2.53423 -0.45997 1.72781 1.58505 -2.62387 -0.43610 1.27813 -2.92818 -0.83197 -2.97251 -0.89562 1.20058 -0.78171 1.29517 -2.89181 0.01088 -3.14136 -3.09813 0.03281 -3.13762 -0.01948 -0.02698 3.09117 3.11584 -0.01875 -0.01574 3.13286 0.00437 3.13484 -3.11318 0.01729 3.14088 -0.00868 -0.00775 3.12587 -3.13547 0.01417 0.01724 -3.11631 -3.13479 0.00728 0.00326 -3.13786 3.13493 -0.00820 -0.00344 3.13661 -0.00063 3.14141 3.14050 -0.00065 0.00096 3.14153 -3.13906 0.00151 3.14102 -0.00186 -0.00102 3.13929 -3.14118 0.00169 0.00144 -3.13887 0.00000 0.00000 -0.00002 -0.00001 -0.00008 0.00003 0.00003 -0.00006 0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00003 0.00001 0.00006 -0.00002 -0.00004 0.00005 0.00000 0.00004 0.00000 0.00003 0.00011 -0.00004 0.00003 0.00003 0.00007 -0.00004 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00008 -0.00009 -0.00002 -0.00003 0.00011 -0.00016 -0.00004 0.00011 0.00000 -0.00004 0.00017 0.00002 -0.00011 0.00008 -0.00010 0.00011 0.00004 -0.00005 -0.00003 0.00000 -0.00006 -0.00005 0.00007 -0.00002 -0.00007 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0.00013 0.00017 0.00005 0.00008 -0.00014 -0.00013 -0.00006 -0.00005 -0.00001 0.00003 -0.00004 -0.00001 0.00003 -0.00001 0.00002 -0.00002 -0.00003 -0.00002 -0.00006 -0.00006 0.00001 0.00001 0.00005 0.00005 -0.00001 -0.00001 -0.00016 -0.00011 -0.00029 0.00013 0.00015 -0.00020 0.00000 0.00004 -0.00001 -0.00002 0.00007 -0.00005 0.00004 0.00004 0.00002 0.00000 -0.00006 0.00001 0.00002 0.00001 0.00005 -0.00003 -0.00003 0.00000 -0.00005 0.00002 0.00005 0.00003 0.00000 -0.00003 -0.00003 -0.00001 -0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00006 0.00004 0.00005 -0.00013 -0.00003 0.00001 -0.00007 0.00000 -0.00007 0.00016 0.00000 -0.00003 0.00004 0.00008 0.00013 -0.00015 0.00005 -0.00012 0.00000 -0.00004 0.00005 -0.00003 0.00002 0.00001 -0.00003 0.00007 -0.00004 0.00000 -0.00004 0.00003 -0.00003 -0.00003 0.00007 0.00003 0.00006 -0.00009 0.00001 -0.00003 0.00002 0.00010 -0.00005 -0.00005 -0.00001 -0.00002 0.00003 -0.00001 0.00007 -0.00006 0.00005 -0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00006 0.00003 -0.00004 0.00003 0.00018 0.00010 0.00002 0.00004 -0.00004 -0.00002 0.00009 0.00012 -0.00030 -0.00025 -0.00022 0.00012 0.00017 -0.00014 0.00002 -0.00016 0.00000 -0.00003 0.00013 0.00010 0.00017 0.00012 0.00017 0.00024 0.00020 0.00000 0.00006 0.00002 -0.00004 0.00000 -0.00024 -0.00008 -0.00004 -0.00029 -0.00017 -0.00012 -0.00037 0.00014 0.00012 0.00010 0.00016 0.00014 0.00012 0.00025 0.00023 0.00021 0.00019 0.00026 0.00004 0.00010 -0.00019 -0.00012 -0.00004 0.00003 -0.00003 -0.00005 -0.00009 -0.00011 -0.00002 0.00000 -0.00010 -0.00007 -0.00005 0.00003 -0.00003 0.00004 0.00010 0.00003 0.00008 0.00001 0.00002 0.00001 -0.00003 -0.00004 -0.00002 -0.00001 0.00003 0.00004 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00003 0.00001 0.00004 0.00002 -0.00004 -0.00002 -0.00002 0.00000 -0.00002 -0.00006 -0.00014 -0.00008 -0.00027 0.00020 0.00012 -0.00024 0.00004 0.00004 0.00003 -0.00002 0.00011 0.00006 0.00001 0.00007 0.00005 0.00007 -0.00010 0.00002 0.00003 0.00002 0.00006 -0.00005 -0.00005 0.00004 -0.00007 0.00004 0.00005 0.00002 -0.00002 -0.00003 -0.00004 0.00001 -0.00008 0.00002 -0.00004 0.00003 -0.00001 0.00003 -0.00003 -0.00011 -0.00002 0.00004 0.00015 -0.00012 -0.00017 0.00008 0.00001 -0.00009 0.00017 -0.00006 0.00005 0.00007 -0.00013 0.00016 0.00011 0.00008 -0.00018 0.00004 -0.00018 -0.00005 0.00003 0.00002 -0.00011 0.00004 0.00002 -0.00002 0.00010 -0.00003 -0.00003 -0.00001 0.00008 0.00005 -0.00019 0.00011 0.00002 0.00007 -0.00009 0.00001 0.00002 -0.00003 0.00011 -0.00009 -0.00002 0.00002 -0.00002 0.00000 0.00006 0.00002 -0.00008 0.00006 -0.00001 -0.00004 0.00000 0.00007 -0.00007 0.00002 0.00004 -0.00006 0.00005 -0.00006 0.00001 0.00005 -0.00005 0.00001 0.00008 0.00000 -0.00008 0.00066 0.00076 0.00072 -0.00073 -0.00065 -0.00074 -0.00034 -0.00023 -0.00026 -0.00011 -0.00005 0.00005 0.00038 0.00044 0.00044 -0.00059 -0.00046 -0.00054 -0.00048 -0.00058 -0.00052 -0.00057 -0.00051 0.00056 0.00056 0.00051 0.00060 0.00060 0.00055 0.00045 0.00045 0.00040 0.00047 0.00061 0.00026 0.00031 0.00045 0.00009 0.00038 0.00052 0.00017 -0.00005 -0.00007 -0.00006 -0.00003 -0.00005 -0.00004 0.00001 -0.00002 -0.00001 0.00079 0.00047 0.00073 0.00041 -0.00037 -0.00038 -0.00032 -0.00032 -0.00049 -0.00042 -0.00019 -0.00012 0.00001 -0.00013 0.00001 -0.00013 -0.00003 -0.00014 -0.00010 -0.00022 0.00012 0.00023 0.00026 0.00037 0.00015 0.00018 0.00002 0.00005 -0.00016 -0.00013 -0.00003 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00005 0.00001 -0.00001 -0.00002 -0.00004 -0.00002 -0.00001 0.00003 0.00005 3.79964 3.71256 3.45054 3.43602 2.79253 2.82033 2.79717 2.78377 2.76834 2.65456 2.90869 2.90191 2.92916 2.88206 2.08729 2.09602 2.07811 2.67771 2.68137 2.10169 2.09432 2.07541 2.07600 2.66405 2.66412 2.06650 2.65879 2.06462 2.65848 2.06571 2.67692 2.67729 2.67429 2.06669 2.66027 2.06693 2.65870 2.06685 2.67050 2.06638 1.89581 1.83753 2.05413 1.83608 1.91886 1.90896 1.94809 1.82243 2.01884 1.81743 1.94528 1.86512 1.96144 1.96001 1.91096 1.81437 1.92484 1.86500 1.94773 1.98461 1.92229 2.16239 2.07829 2.04205 1.87203 1.91533 1.93458 1.91012 1.92780 1.90375 1.96637 1.85295 1.85179 1.90702 1.93322 1.95121 2.13042 2.01736 2.13535 2.13323 2.05232 2.09740 2.06500 2.10395 2.11421 2.06635 2.10854 2.10825 2.07169 2.08756 2.12391 2.17515 2.00932 2.09871 2.08764 2.12256 2.07299 2.09654 2.07552 2.11112 2.08719 2.09222 2.10377 2.08175 2.09656 2.10488 2.08568 2.08297 2.11454 0.30543 -1.79439 2.25421 0.07382 2.19246 -2.00356 -0.58341 1.49701 -2.59296 0.62388 -1.46612 2.72781 3.13539 1.06189 -1.04198 -0.01507 3.13004 2.92420 -0.25056 0.89357 -2.28118 -1.18659 1.92184 1.20704 -0.84804 -3.00500 -3.11840 1.10972 -1.04725 -0.97049 -3.02556 1.10066 -0.42607 1.64833 -2.44743 -2.53392 -0.45952 1.72790 1.58543 -2.62335 -0.43593 1.27808 -2.92825 -0.83203 -2.97253 -0.89567 1.20054 -0.78171 1.29515 -2.89182 0.01167 -3.14089 -3.09739 0.03323 -3.13800 -0.01986 -0.02730 3.09084 3.11535 -0.01916 -0.01593 3.13274 0.00438 3.13471 -3.11317 0.01716 3.14085 -0.00882 -0.00786 3.12565 -3.13535 0.01440 0.01750 -3.11594 -3.13463 0.00747 0.00327 -3.13782 3.13477 -0.00834 -0.00347 3.13661 -0.00062 3.14144 3.14048 -0.00064 0.00099 3.14151 -3.13905 0.00146 3.14102 -0.00187 -0.00104 3.13926 -3.14120 0.00168 0.00147 -3.13883 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000012 0.004748 0.000878 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.049475e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 23 13 24 14 18 8 9 8 10 12 19 11 13 10 12 25 26 27 14 15 28 29 30 31 16 17 32 18 33 18 34 20 21 22 35 23 36 24 37 24 38 2.0107 1.9646 1.826 1.8183 1.4779 1.4923 1.4801 1.4732 1.4649 1.4047 1.5392 1.5356 1.55 1.5251 1.1045 1.1091 1.0997 1.4169 1.419 1.1122 1.1082 1.0982 1.0985 1.4098 1.4098 1.0935 1.407 1.0925 1.4068 1.0931 1.4166 1.4168 1.4152 1.0936 1.4078 1.0938 1.4069 1.0937 1.4132 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 12 5 5 5 6 6 11 5 5 5 10 10 12 6 6 6 9 9 26 8 8 14 7 7 7 9 9 28 1 1 1 8 8 30 3 3 11 11 11 17 14 14 18 15 15 18 4 4 16 7 7 20 19 19 22 19 19 23 20 20 24 21 21 24 2 2 22 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 9 10 19 6 11 13 11 13 13 10 12 25 12 25 25 9 26 27 26 27 27 14 15 15 9 28 29 28 29 29 8 30 31 30 31 31 11 16 16 17 32 32 18 33 33 18 34 34 16 17 17 20 21 21 22 35 35 23 36 36 24 37 37 24 38 38 22 23 23 108.6233 105.2887 117.6937 105.1976 109.9343 109.382 111.6266 104.4129 115.6706 104.1363 111.4466 106.8669 112.3794 112.2959 109.4968 103.9462 110.2789 106.8522 111.6068 113.7072 110.1494 123.8992 119.0754 116.9997 107.2658 109.738 110.8425 109.4429 110.4487 109.0787 112.6661 106.167 106.0956 109.2616 110.7761 111.7895 122.0632 115.5823 122.3519 122.2243 117.5879 120.1741 118.3095 120.5528 121.1364 118.392 120.8114 120.7934 118.6957 119.6072 121.6956 124.6236 115.1265 120.2496 119.6126 121.6093 118.7781 120.1217 118.9163 120.9619 119.5844 119.8787 120.5369 119.2727 120.1271 120.6002 119.4957 119.3456 121.1586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 10 10 8 8 8 19 19 19 12 12 5 5 6 6 13 13 5 5 5 6 6 6 11 11 11 5 5 5 12 12 12 25 25 25 5 5 5 10 10 10 25 25 25 8 8 15 15 8 8 14 14 3 3 11 11 11 11 32 32 14 14 33 33 15 15 34 34 7 7 21 21 7 7 20 20 19 19 35 35 19 19 36 36 20 20 37 37 21 21 38 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 8 8 8 9 9 9 8 8 8 10 10 10 12 12 12 19 19 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 6 11 13 10 12 25 5 11 13 9 26 27 9 28 29 20 21 14 15 14 15 14 15 1 30 31 1 30 31 1 30 31 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 3 16 3 16 17 32 17 32 18 33 18 33 18 34 18 34 4 17 4 17 4 16 4 16 22 35 22 35 23 36 23 36 24 37 24 37 24 38 24 38 2 23 2 23 2 22 2 17.462 -102.8543 129.1154 4.2717 125.656 -114.7529 -33.4075 85.7854 -148.5505 35.7525 -83.9996 156.2888 179.6232 60.8169 -59.7261 -0.8299 179.3641 167.575 -14.3284 51.231 -130.6724 -67.9541 110.1425 69.1259 -48.621 -172.2031 -178.7051 63.5479 -60.0341 -55.6309 -173.3778 63.0401 -24.4389 94.4074 -140.2424 -145.2005 -26.3541 98.9961 90.8169 -150.3367 -24.9866 73.2313 -167.7721 -47.6685 -170.312 -51.3154 68.7882 -44.7888 74.2078 -165.6886 0.6234 -179.9869 -177.5096 1.8801 -179.7725 -1.1162 -1.5456 177.1107 178.5247 -1.074 -0.9019 179.4994 0.2505 179.6133 -178.3719 0.9909 179.9594 -0.4973 -0.4443 179.099 -179.6491 0.8117 0.988 -178.5513 -179.61 0.4172 0.1866 -179.7862 179.6182 -0.4701 -0.1969 179.7148 -0.0359 179.9893 179.9377 -0.0371 0.0553 179.9967 -179.8546 0.0868 179.9669 -0.1065 -0.0584 179.8682 -179.9764 0.0969 0.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 482.89409999999975 AuxInfo=1/0/N:22,23,17,20,21,15,16,12,10,13,24,18,19,9,11,14,8,1,2,4,3,7,6,5/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3/rA:38BrBrClClOOOCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5s6;s5;s6s9;s8;s7s9;s1s8;s3s11;s11;s14;s15;s4s16s17;s7;s19;s19;s20;s21;s2s22s23;s9;s10;s10;s12;s12;s13;s13;s15;s16;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.989516 0.000000 4.324895 12.327854 0.000000 6.616408 11.316780 5.382452 0.000000 3.107401 8.141407 4.528830 6.650821 0.000000 4.138745 10.113751 3.073020 6.696345 2.342265 0.000000 5.307387 6.040647 7.328004 8.866874 2.855920 4.651623 0.000000 2.845639 9.487515 3.096474 6.034851 1.441639 1.442295 4.249547 0.000000 4.325487 8.128977 5.171249 7.705112 1.429483 2.293959 2.388935 2.283298 0.000000 4.964696 9.155754 4.432656 7.326686 2.299645 1.427330 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0.77877 -0.03708 0.12960 0.22425 1.17437 0.81397 0.75312 0.62110 0.94033 0.82779 0.83367 0.02105 -0.05651 0.24471 1.17437 0.81400 0.77886 0.24869 0.80699 0.79237 0.97485 0.06991 0.08560 -0.12285 1.17427 0.81411 0.75033 0.50652 0.86865 0.86430 0.93203 0.12521 0.16713 0.14938 1.17431 0.81408 0.75221 0.53029 0.86681 0.84330 0.93909 0.13670 0.14992 0.15857 1.17436 0.81402 0.75376 0.51861 0.85541 0.83873 0.93643 0.09337 0.10417 0.08107 1.17437 0.81408 0.75695 0.49741 0.84972 0.84252 0.93683 0.07220 0.11288 0.08275 1.17440 0.81403 0.74410 0.66204 0.81217 0.81767 0.95288 0.09193 0.12091 0.07763 0.51945 0.23169 0.51862 0.27329 0.51694 0.23551 0.51942 0.26835 0.51458 0.27036 0.51195 0.18662 0.50981 0.16258 0.51294 0.19792 0.51135 0.21398 0.51553 0.22503 0.52009 0.22215 0.51307 0.21857 0.51670 0.23405 0.51576 0.22969 0.6313 -2.1379 -3.4972 4.1472 -189.7210 -170.1215 -168.0011 -1.8497 -1.9831 6.0893 -13.7731 5.8264 7.9467 -1.8497 -1.9831 6.0893 -56.3100 -134.3151 -89.3357 15.0835 -50.8215 -24.8869 67.1146 -32.6193 -27.5149 12.9898 -15845.7883 -3880.2443 -1564.7604 -391.8167 108.7482 -229.6079 127.0333 171.6258 174.9388 -3328.2078 -2722.0980 -912.9627 25.0137 5.7414 -99.3574 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 482.89409999999975 AuxInfo=1/0/N:22,23,17,20,21,15,16,12,10,13,24,18,19,9,11,14,8,1,2,4,3,7,6,5/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3/rA:38BrBrClClOOOCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5s6;s5;s6s9;s8;s7s9;s1s8;s3s11;s11;s14;s15;s4s16s17;s7;s19;s19;s20;s21;s2s22s23;s9;s10;s10;s12;s12;s13;s13;s15;s16;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.440878 0.000000 4.703549 12.858772 0.000000 6.896149 11.378360 5.507715 0.000000 3.374618 8.963795 4.702179 6.803573 0.000000 4.241739 10.700787 3.107784 6.901760 2.349859 0.000000 6.025901 6.175191 7.361924 8.201949 3.007130 4.751836 0.000000 2.963249 10.243362 3.256001 6.192201 1.477889 1.480134 4.384661 0.000000 4.821340 8.463698 5.239539 7.458842 1.492348 2.381927 2.407924 2.412447 0.000000 5.246322 9.571891 4.245783 7.159655 2.399881 1.473236 3.803491 2.347592 1.549987 0.000000 3.365261 10.229712 2.844141 4.653877 2.470707 2.497841 4.932207 1.539193 3.339285 3.114717 0.000000 5.799654 7.051460 6.212014 7.331453 2.493460 3.677406 1.464921 3.557270 1.525089 2.555071 3.988846 0.000000 2.010698 11.369855 3.474425 7.005549 2.459405 2.383377 5.437224 1.535637 3.571423 3.592225 2.602909 4.862673 0.000000 4.117662 11.375387 1.826022 4.091244 3.812187 3.084691 6.249543 2.609527 4.515356 3.880848 1.416947 5.170664 3.323418 0.000000 3.760261 9.225993 4.133574 4.100270 2.756218 3.654037 4.526527 2.550558 3.647274 3.854562 1.418974 3.795010 3.607070 2.418016 0.000000 5.054207 11.607508 2.746821 2.782579 4.930834 4.425099 7.052187 3.908102 5.608643 5.019096 2.476510 5.984884 4.628602 1.409779 2.816783 0.000000 4.758053 9.475857 4.638482 2.795137 4.155057 4.846752 5.557773 3.867786 4.927036 5.001186 2.476798 4.828594 4.837330 2.815071 1.409815 2.457362 0.000000 5.309245 10.701597 4.066613 1.818305 5.041085 5.131923 6.730747 4.373941 5.753330 5.468411 2.835637 5.814292 5.232671 2.418368 2.419243 1.407008 1.406780 0.000000 7.156625 4.774429 8.489520 8.585045 4.297455 6.035036 1.404713 5.636289 3.727974 4.991119 5.954038 2.455995 6.742262 7.228666 5.298470 7.844764 6.082790 7.318234 0.000000 8.020293 4.253307 8.747099 8.282196 5.082179 6.527738 2.498229 6.238719 4.392658 5.352811 6.289078 2.893442 7.522852 7.412991 5.542467 7.838303 6.071106 7.215454 1.416578 0.000000 7.675501 4.247021 9.614519 9.617238 5.163722 7.111635 2.381299 6.595106 4.778968 6.177009 7.003142 3.725028 7.507153 8.342054 6.287125 8.971899 7.069003 8.383676 1.416775 2.456836 0.000000 9.228298 2.925945 10.070146 9.076465 6.434207 7.936900 3.766398 7.605241 5.800090 6.757662 7.569846 4.307796 8.869255 8.664039 6.698229 8.965854 7.053401 8.208847 2.447586 1.415194 2.829609 0.000000 8.925459 2.928842 10.827010 10.306598 6.494162 8.418517 3.687055 7.895267 6.093375 7.422867 8.168326 4.901780 8.850644 9.466654 7.322701 9.968092 7.925648 9.249218 2.447656 2.836900 1.407799 2.456426 0.000000 9.622054 1.964633 11.019572 10.048612 7.025876 8.766381 4.211146 8.324432 6.507984 7.658004 8.404888 5.120642 9.447773 9.597888 7.490897 9.953688 7.907737 9.159494 2.809797 2.438911 2.434035 1.406942 1.413174 0.000000 5.154423 8.621048 5.965252 8.532626 2.098488 2.920939 2.528964 3.088469 1.104541 2.218451 4.269660 2.161098 3.891606 5.439341 4.633682 6.612029 5.957454 6.806255 3.889235 4.764956 4.725285 6.121928 6.086435 6.666721 0.000000 5.738555 9.364131 4.160688 6.434214 2.963572 2.129143 4.055924 2.804196 2.213304 1.109127 3.002138 2.625415 4.227679 3.582035 3.581503 4.491785 4.495142 4.861549 5.037295 5.112512 6.347285 6.469465 7.479339 7.517765 3.097021 0.000000 6.073769 10.004996 4.814887 8.125447 3.301802 2.078224 4.332539 3.264994 2.232114 1.099666 4.146925 3.172660 4.278629 4.770250 4.951732 5.921679 6.074185 6.468733 5.491426 5.841308 6.643796 7.217602 7.876391 8.111383 2.450837 1.810996 0.000000 6.796842 7.004546 6.674147 7.889832 3.440165 4.104012 2.117387 4.329547 2.166095 2.729914 4.751739 1.112157 5.669040 5.777808 4.663996 6.557774 5.588453 6.450571 2.754978 2.850320 4.072806 4.201930 5.107715 5.145270 2.591333 2.663180 3.022680 0.000000 5.688943 7.013463 5.895722 6.315093 2.665792 3.842817 2.128260 3.510171 2.176030 2.884025 3.494704 1.108249 4.928972 4.615221 3.031817 5.225202 3.876282 4.889603 2.762493 2.858816 4.078259 4.210613 5.114521 5.153754 3.075763 2.589663 3.709628 1.808553 0.000000 2.545343 11.402230 4.326641 8.048369 2.609978 2.634801 5.339490 2.162644 3.510732 3.693421 3.526258 4.921862 1.098248 4.334266 4.448182 5.675505 5.762562 6.257366 6.704989 7.621604 7.364539 8.973381 8.750640 9.460007 3.506586 4.548108 4.175495 5.675260 5.222229 0.000000 2.544497 12.336519 2.769006 6.982019 3.416411 2.626841 6.409487 2.182146 4.377671 4.044431 2.899375 5.688566 1.098542 3.129803 4.110993 4.421297 5.171403 5.275752 7.710908 8.401423 8.543849 9.762203 9.879579 10.416603 4.737926 4.584665 4.632980 6.405378 5.691224 1.818962 0.000000 3.703195 8.399791 4.996272 4.970293 2.308337 3.893301 3.676043 2.699790 3.249230 3.894400 2.155569 3.238113 3.717102 3.402271 1.093524 3.909838 2.175580 3.416514 4.419934 4.831612 5.296535 5.975003 6.353425 6.635752 4.136067 3.789062 4.975796 4.238393 2.564827 4.360123 4.462969 0.000000 5.845145 12.584032 2.842838 2.920536 5.919955 5.122867 8.084840 4.786908 6.539513 5.785286 3.462242 6.958387 5.375602 2.178760 3.909280 1.092530 3.448975 2.182429 8.878698 8.814257 10.034396 9.925773 11.019480 10.958588 7.523611 5.226352 6.589914 7.453520 6.215227 6.421186 4.977720 5.002219 0.000000 5.385591 8.880675 5.730962 2.935837 4.755071 5.764641 5.663338 4.732526 5.488725 5.765147 3.465453 5.134171 5.693738 3.908059 2.182020 3.447169 1.093114 2.179090 5.954651 5.852550 6.834856 6.660508 7.536116 7.447644 6.490337 5.239375 6.839093 5.900002 4.117593 6.559815 6.126831 2.519422 4.352217 0.000000 7.938811 5.090863 8.086559 7.645272 4.903399 6.022661 2.796954 5.868648 4.112290 4.791611 5.794802 2.599465 7.268073 6.789569 5.132159 7.161481 5.590919 6.600804 2.196980 1.093642 3.457467 2.165417 3.930357 3.422224 4.657770 4.371341 5.279826 2.366301 2.373434 7.456607 8.050136 4.607212 8.081163 5.470863 0.000000 7.264176 5.111122 9.634458 10.017225 5.002913 7.052627 2.561492 6.476439 4.768264 6.265926 7.059135 4.023485 7.190604 8.449420 6.441565 9.189417 7.353644 8.681406 2.168442 3.439311 1.093762 3.923194 2.182330 3.434413 4.534649 6.609555 6.713111 4.505298 4.507698 6.932748 8.264091 5.401198 10.265898 7.189148 4.353506 0.000000 9.980866 3.028933 10.450153 9.098524 7.169859 8.492370 4.666940 8.228151 6.490915 7.272717 8.050517 4.967538 9.571071 9.027918 7.158079 9.201282 7.346513 8.400905 3.439137 2.177414 3.923321 1.093715 3.447459 2.177016 6.902889 6.839743 7.713373 4.730971 4.739335 9.746901 10.404138 6.554457 10.099802 6.910346 2.486567 5.016902 0.000000 9.481272 3.032362 11.714703 11.181070 7.265704 9.278265 4.553945 8.699279 6.951288 8.343357 9.027927 5.862749 9.541331 10.357999 8.170220 10.875765 8.781597 10.136556 3.439531 3.930364 2.173214 3.446685 1.093467 2.183103 6.847938 8.470034 8.781888 6.109313 6.115177 9.382265 10.599378 7.157515 11.941064 8.352918 5.023793 2.519349 4.350372 0.000000 0.1949725 0.0497449 0.0452516 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= 274 274 274 274 274 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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= 15931 NPrTT= 78329 LenC2= 13291 LenP2D= 40678. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 286 RedAO= T EigKep= 5.96D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 271 271 271 271 271 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1827.00725233112 -1827.09256086865 -0.085308537526 -1827.34963192879 -0.257071060143 -1827.34886068810 0.000771240686 -1827.37062557840 -0.021764890293 -1827.37121478554 -0.000589207142 -1827.37125528381 -0.000040498267 -1827.37126207155 -0.000006787745 -1827.37126237836 -0.000000306813 -1827.37126247396 -0.000000095598 -1827.37126248393 -0.000000009964 -1827.37126248494 -0.000000001011 -1827.37126248492 0.000000000015 -1827.37126248496 -0.000000000037 -1827.37126248 14 1.804545531580e+03 -8.709726298004e+03 2.868774514074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289615. IVT= 267446 IEndB= 267446 NGot= 939524096 MDV= 97054290 LenX= 97054290 LenY= 96972053 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.48379304e-01 -8.41128982e-01 -1.37589282e+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 35 35 17 17 8 8 8 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 0.000796464 0.012749579 0.025016501 0.020146952 0.018536073 -0.000256940 -0.033635399 -0.029176840 -0.006371376 -0.018682794 0.039721172 -0.004109467 0.000444796 0.022135378 0.008099071 -0.021858096 -0.017891435 -0.001242051 -0.006848298 -0.013150960 0.030265971 -0.032326274 0.016156454 0.026330477 0.026147716 -0.017294038 -0.003380028 0.010507101 -0.005594413 -0.025091518 0.019846831 -0.011519335 -0.002984820 -0.013823520 -0.000956144 -0.010211586 0.012197247 -0.028458227 0.002769329 0.017436441 0.026245355 0.001138615 0.000658198 0.011182389 -0.001806302 -0.014411177 0.001544357 -0.001919888 0.008256524 0.010169097 0.000114569 0.014241650 -0.027647467 0.003097726 -0.001953609 -0.002680382 -0.007015729 0.009767992 0.006760575 -0.015192454 -0.000240475 -0.001698963 0.015371865 0.004869302 0.003545375 -0.010464099 0.002402696 0.001548465 0.011589183 -0.007250191 -0.006254291 -0.001842612 0.003772675 -0.010745958 -0.001662180 0.006647202 0.007073801 -0.006699979 -0.003514593 -0.005405562 -0.001954454 0.000035357 -0.005228489 -0.009239385 0.000824667 0.006166570 -0.004071503 0.004842852 -0.003608727 -0.003162307 -0.007469997 0.006640887 -0.006592391 0.002979708 -0.007441070 0.002156315 -0.004464714 -0.000144313 -0.000560262 0.001301052 0.005362345 0.000145014 -0.003148380 -0.003009452 -0.003486316 -0.003821898 -0.002545394 0.003192371 0.003091957 0.002316606 -0.003626727 0.002234034 0.002596980 0.003657368 0.039721172 0.012568845 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1827.40964611297 -1827.40968684228 -0.000040729312 -1827.40968653570 0.000000306584 -1827.40968713987 -0.000000604170 -1827.40968718634 -0.000000046469 -1827.40968719837 -0.000000012034 -1827.40968719852 -0.000000000148 -1827.40968719859 -0.000000000065 -1827.40968719863 -0.000000000040 -1827.40968720 9 1.802776515010e+03 -8.621514583418e+03 2.825666479132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289615. IVT= 267446 IEndB= 267446 NGot= 939524096 MDV= 97054290 LenX= 97054290 LenY= 96972053 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.720514 -100.719789 -18.812794 -18.804397 -18.796381 -10.044774 -9.994908 -9.991025 -9.989276 -9.985256 -9.984520 -9.981554 -9.967008 -9.961134 -9.952900 -9.945715 -9.939595 -9.938460 -9.933346 -9.931536 -9.930699 -9.925021 -9.199520 -9.198768 -7.025445 -7.024643 -7.011727 -7.010853 -7.010795 -7.010331 -1.018621 -0.991557 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0.84878 -0.12447 -0.31882 0.20335 -0.21977 0.28802 0.27587 -0.29468 0.03894 -0.21361 -0.12440 -0.15986 -0.05937 -0.33643 -0.11552 -0.49570 1.03495 -0.28372 0.32936 -0.25643 -0.51149 0.56016 0.01886 1.55718 -2.64024 0.07398 0.22328 1.27447 0.42248 0.66076 0.79188 -0.01595 0.24034 1.00551 0.32106 -0.57473 -0.22146 0.01918 -0.00260 0.05764 -0.00156 -0.06171 0.00533 0.06584 -0.12165 0.14197 -0.17201 0.00050 0.61240 -0.55343 -1.36445 -0.14085 -0.29335 0.97795 0.36886 0.36508 1.14775 -0.09411 0.09237 0.17238 0.37072 -0.00087 -0.48816 -0.25174 0.00782 2.56883 0.51450 -0.36371 -0.08773 0.48594 1.28780 -2.41163 0.00740 -0.53346 0.54557 1.49721 2.06367 -0.48570 0.00628 -0.39350 0.05017 0.00065 0.00153 0.00121 0.00086 -0.00175 -0.00053 0.00759 -0.83743 0.00003 0.00052 -0.06179 -0.04797 -0.03930 -0.01324 -0.09148 0.02667 -0.12164 -0.01875 -0.00808 -0.01175 -0.02832 0.02211 -0.01084 -0.01275 -0.01183 0.07863 0.00580 -0.00310 -0.04701 -0.00700 -0.00046 0.00028 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.21367 0.76944 1.37339 1.22325 1.05649 0.54675 0.42889 0.29805 0.02917 0.02430 0.02290 1.21396 0.78417 1.05754 1.23518 1.36680 0.28830 0.44581 0.54386 0.01239 0.01852 0.02760 0.74384 1.22400 0.97492 1.00967 1.09262 0.92846 1.79326 1.79271 1.80134 0.22799 0.22793 0.22763 0.80340 0.79695 0.90264 0.77176 0.75959 0.94749 0.74384 1.22401 0.97469 1.01025 1.09036 0.92688 1.80173 1.78455 1.80113 0.22737 0.22865 0.22778 0.91057 0.69254 0.89902 0.93754 0.60823 0.94447 1.13243 0.85925 0.94718 0.93911 0.95183 1.30986 1.13674 0.19036 0.43963 0.35634 1.13247 0.85921 0.95255 0.92772 1.11258 1.20008 1.07830 0.33674 0.36408 0.27081 1.13233 0.85934 0.94482 0.90957 1.02882 1.22788 1.17515 0.21618 0.40898 0.35205 1.17464 0.81367 0.75646 0.51553 0.76750 0.85407 0.80733 0.00482 0.09209 0.02338 1.17445 0.81393 0.74566 0.56273 0.86712 0.90494 0.77586 0.05047 0.12989 0.06055 1.17439 0.81411 0.74572 0.63575 0.72749 0.98201 0.88642 0.05858 0.21710 0.11773 1.17435 0.81388 0.75136 0.38879 0.87766 0.90225 0.82045 -0.25121 -0.13337 0.12547 1.17438 0.81408 0.74469 0.64416 0.81203 0.95296 0.83509 0.06367 0.16298 0.12177 1.17443 0.81400 0.72643 0.85356 0.97095 0.86764 0.76293 0.25981 0.19087 0.10207 1.17449 0.81378 0.73933 0.77021 0.84462 0.84045 0.84548 0.03042 0.05425 0.20414 1.17440 0.81397 0.75656 0.55998 0.91268 0.90346 0.79229 0.23631 -0.03623 0.21338 1.17435 0.81402 0.75182 0.51689 0.92024 0.88357 0.82410 0.17267 -0.06281 0.20764 1.17436 0.81408 0.75183 0.52623 0.88172 0.93943 0.80208 0.04757 0.12075 0.16691 1.17451 0.81397 0.75181 0.66024 0.91464 0.78041 0.83644 0.03389 -0.04150 0.18578 1.17445 0.81407 0.77722 0.29003 0.79586 0.81140 0.92726 -0.02366 0.11183 -0.04438 1.17432 0.81417 0.74837 0.52113 0.90328 0.84227 0.89237 0.12183 0.16147 0.15410 1.17435 0.81411 0.75167 0.54892 0.87720 0.84755 0.90123 0.06772 0.20345 0.17793 1.17439 0.81406 0.75417 0.53507 0.87119 0.83855 0.90186 -0.02115 0.17984 0.12501 1.17440 0.81411 0.75732 0.51336 0.90159 0.81690 0.89218 0.09616 0.09050 0.09524 1.17450 0.81405 0.74568 0.66659 0.78769 0.82422 0.91881 0.04893 0.16221 0.09026 0.51322 0.23308 0.51329 0.27447 0.51337 0.23654 0.51105 0.27411 0.51143 0.25218 0.50636 0.18975 0.50503 0.19325 0.50769 0.19760 0.50659 0.20924 0.51031 0.22372 0.51602 0.23165 0.51002 0.22727 0.51229 0.23852 0.51199 0.23398 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 Br Br Cl Cl O O O 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 0.013697 0.005866 -0.026204 -0.033613 -0.262728 -0.234546 -0.255113 0.190507 -0.085606 -0.359280 0.530386 -0.325811 -0.722677 -0.317178 -0.326806 -0.202481 -0.224964 -0.110197 0.365907 -0.333292 -0.364124 -0.172998 -0.151762 -0.232952 0.253704 0.212242 0.250086 0.214837 0.236395 0.303888 0.301720 0.294709 0.284171 0.265965 0.252326 0.262706 0.249190 0.254028 0.00000 1.82674388e-01 -7.07823001e-01 -1.25781275e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4643 -1.7991 -3.1970 3.6978 -195.5699 -171.9903 -172.2004 -4.6659 4.4760 3.1968 -15.6497 7.9299 7.7198 -4.6659 4.4760 3.1968 -66.8203 -122.9670 -40.2835 17.1705 -56.4998 15.0203 53.4029 -22.4696 -4.2986 -6.0370 -17193.7479 -3851.9615 -1919.3790 -830.0428 490.4026 -578.5727 431.6838 231.9596 466.5133 -3518.4645 -2999.0969 -951.7619 54.0987 -1.6038 -229.1626 0 -1827.4096872 5.054E-9 2.382E-5 -11.6351657,5.8956782,5.7394874,-3.4689837,3.3278262,2.3767232 C01 [X(C17H14Br2Cl2O3)] 0.1826744 -0.707823 -1.2578127 @ -0.000003690 0.000005251 -0.000004994 -0.000001210 -0.000005831 0.000014482 0.000013605 0.000008222 0.000007460 0.000006427 -0.000005914 -0.000005653 -0.000108282 -0.000001825 0.000008991 0.000025214 -0.000023042 -0.000052499 -0.000006176 -0.000027645 0.000028279 0.000092474 0.000006319 0.000004453 0.000024549 -0.000005430 0.000009778 -0.000091862 -0.000001278 0.000062423 0.000023759 0.000039563 0.000003904 0.000018018 0.000000223 -0.000019790 0.000009302 0.000002432 0.000018402 -0.000031434 -0.000002095 -0.000028153 -0.000031777 -0.000004061 -0.000015835 0.000057029 0.000007744 0.000019243 0.000021614 -0.000036500 -0.000003175 -0.000043396 0.000007613 -0.000031246 0.000016651 0.000028155 -0.000006424 0.000008794 -0.000009982 0.000018441 0.000009410 0.000020050 -0.000009839 -0.000002454 -0.000023652 0.000033668 -0.000039122 -0.000018349 -0.000010032 0.000011249 0.000010405 -0.000000568 0.000011740 -0.000005061 -0.000003916 0.000019529 0.000011705 -0.000018572 0.000003394 -0.000003438 -0.000020052 0.000001871 -0.000000588 -0.000003521 -0.000001171 0.000013240 -0.000005494 0.000006418 -0.000004589 0.000003723 -0.000017192 0.000007915 -0.000025805 -0.000002085 0.000004637 0.000012755 -0.000009335 -0.000001775 -0.000015588 0.000001767 0.000005492 0.000006450 0.000004581 0.000005993 -0.000002657 0.000000384 -0.000003327 0.000014949 0.000000355 0.000002250 -0.000001843 0.000001055 -0.000002826 0.000018254 482.89409999999975 AuxInfo=1/0/N:22,23,17,20,21,15,16,12,10,13,24,18,19,9,11,14,8,1,2,4,3,7,6,5/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3/rA:38BrBrClClOOOCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5s6;s5;s6s9;s8;s7s9;s1s8;s3s11;s11;s14;s15;s4s16s17;s7;s19;s19;s20;s21;s2s22s23;s9;s10;s10;s12;s12;s13;s13;s15;s16;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000101024 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H14Br2Cl2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 482.89409999999975 0 1 AuxInfo=1/0/N:22,23,17,20,21,15,16,12,10,13,24,18,19,9,11,14,8,1,2,4,3,7,6,5/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3/rA:38BrBrClClOOOCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5s6;s5;s6s9;s8;s7s9;s1s8;s3s11;s11;s14;s15;s4s16s17;s7;s19;s19;s20;s21;s2s22s23;s9;s10;s10;s12;s12;s13;s13;s15;s16;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13352.inp" -scrdir="/scratch/" chk=000101024-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 000101024 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 79 79 35 35 16 16 16 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 78.9183361 78.9183361 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 3 3 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000444 0.000080 0.098160 0.027969 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.999497e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2165.6618832130 286 646 286 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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 0 482.89409999999975 AuxInfo=1/0/N:22,23,17,20,21,15,16,12,10,13,24,18,19,9,11,14,8,1,2,4,3,7,6,5/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3/rA:38BrBrClClOOOCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5s6;s5;s6s9;s8;s7s9;s1s8;s3s11;s11;s14;s15;s4s16s17;s7;s19;s19;s20;s21;s2s22s23;s9;s10;s10;s12;s12;s13;s13;s15;s16;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.440878 0.000000 4.703550 12.858772 0.000000 6.896150 11.378360 5.507715 0.000000 3.374618 8.963794 4.702179 6.803573 0.000000 4.241739 10.700787 3.107785 6.901760 2.349859 0.000000 6.025901 6.175191 7.361924 8.201949 3.007129 4.751836 0.000000 2.963249 10.243362 3.256001 6.192201 1.477890 1.480134 4.384661 0.000000 4.821341 8.463698 5.239540 7.458843 1.492349 2.381927 2.407924 2.412448 0.000000 5.246322 9.571891 4.245783 7.159655 2.399881 1.473236 3.803492 2.347592 1.549988 0.000000 3.365262 10.229712 2.844140 4.653878 2.470708 2.497841 4.932207 1.539193 3.339286 3.114716 0.000000 5.799654 7.051460 6.212014 7.331453 2.493459 3.677406 1.464922 3.557270 1.525089 2.555071 3.988845 0.000000 2.010698 11.369855 3.474426 7.005550 2.459405 2.383377 5.437224 1.535637 3.571423 3.592225 2.602910 4.862673 0.000000 4.117662 11.375387 1.826022 4.091245 3.812186 3.084691 6.249543 2.609527 4.515356 3.880848 1.416946 5.170664 3.323418 0.000000 3.760262 9.225993 4.133574 4.100271 2.756217 3.654037 4.526527 2.550558 3.647274 3.854561 1.418974 3.795009 3.607071 2.418015 0.000000 5.054208 11.607509 2.746821 2.782579 4.930835 4.425099 7.052187 3.908102 5.608644 5.019096 2.476510 5.984884 4.628603 1.409780 2.816783 0.000000 4.758054 9.475858 4.638481 2.795137 4.155057 4.846751 5.557773 3.867786 4.927036 5.001186 2.476798 4.828593 4.837330 2.815071 1.409816 2.457362 0.000000 5.309245 10.701597 4.066612 1.818306 5.041085 5.131923 6.730747 4.373941 5.753330 5.468410 2.835637 5.814292 5.232672 2.418368 2.419243 1.407008 1.406780 0.000000 7.156626 4.774429 8.489520 8.585046 4.297455 6.035036 1.404713 5.636290 3.727975 4.991119 5.954038 2.455995 6.742262 7.228666 5.298470 7.844765 6.082791 7.318235 0.000000 8.020294 4.253307 8.747099 8.282197 5.082179 6.527739 2.498230 6.238720 4.392658 5.352812 6.289079 2.893443 7.522852 7.412991 5.542467 7.838303 6.071106 7.215454 1.416577 0.000000 7.675501 4.247021 9.614518 9.617238 5.163722 7.111634 2.381299 6.595106 4.778968 6.177009 7.003142 3.725028 7.507152 8.342054 6.287124 8.971899 7.069002 8.383676 1.416775 2.456836 0.000000 9.228299 2.925944 10.070146 9.076465 6.434207 7.936900 3.766399 7.605242 5.800091 6.757662 7.569846 4.307797 8.869255 8.664040 6.698229 8.965855 7.053402 8.208847 2.447586 1.415194 2.829609 0.000000 8.925459 2.928841 10.827011 10.306598 6.494162 8.418517 3.687055 7.895267 6.093375 7.422868 8.168327 4.901781 8.850644 9.466654 7.322701 9.968092 7.925649 9.249218 2.447656 2.836900 1.407799 2.456425 0.000000 9.622054 1.964633 11.019572 10.048613 7.025875 8.766381 4.211146 8.324432 6.507984 7.658004 8.404888 5.120643 9.447773 9.597888 7.490897 9.953688 7.907737 9.159494 2.809797 2.438911 2.434035 1.406941 1.413174 0.000000 5.154423 8.621048 5.965252 8.532627 2.098489 2.920939 2.528964 3.088469 1.104541 2.218452 4.269661 2.161098 3.891606 5.439341 4.633682 6.612030 5.957455 6.806256 3.889235 4.764956 4.725285 6.121928 6.086435 6.666721 0.000000 5.738555 9.364130 4.160688 6.434215 2.963572 2.129143 4.055924 2.804196 2.213304 1.109127 3.002137 2.625414 4.227679 3.582035 3.581502 4.491786 4.495142 4.861548 5.037295 5.112513 6.347285 6.469465 7.479340 7.517765 3.097022 0.000000 6.073769 10.004996 4.814887 8.125448 3.301802 2.078224 4.332539 3.264994 2.232113 1.099666 4.146925 3.172660 4.278629 4.770250 4.951731 5.921679 6.074185 6.468733 5.491426 5.841308 6.643796 7.217603 7.876392 8.111383 2.450837 1.810997 0.000000 6.796843 7.004545 6.674148 7.889834 3.440165 4.104012 2.117387 4.329548 2.166095 2.729914 4.751740 1.112158 5.669040 5.777809 4.663996 6.557775 5.588453 6.450572 2.754978 2.850320 4.072806 4.201931 5.107715 5.145269 2.591334 2.663181 3.022681 0.000000 5.688944 7.013463 5.895723 6.315094 2.665792 3.842817 2.128260 3.510172 2.176030 2.884025 3.494704 1.108249 4.928972 4.615221 3.031816 5.225203 3.876283 4.889604 2.762492 2.858815 4.078258 4.210613 5.114521 5.153753 3.075763 2.589663 3.709629 1.808553 0.000000 2.545343 11.402230 4.326641 8.048369 2.609978 2.634801 5.339490 2.162645 3.510733 3.693422 3.526258 4.921862 1.098248 4.334266 4.448182 5.675505 5.762562 6.257367 6.704989 7.621604 7.364539 8.973382 8.750641 9.460007 3.506586 4.548108 4.175495 5.675261 5.222230 0.000000 2.544497 12.336519 2.769006 6.982019 3.416411 2.626841 6.409487 2.182146 4.377672 4.044430 2.899375 5.688566 1.098543 3.129803 4.110993 4.421297 5.171403 5.275752 7.710909 8.401423 8.543849 9.762203 9.879579 10.416603 4.737926 4.584665 4.632979 6.405378 5.691224 1.818962 0.000000 3.703196 8.399791 4.996272 4.970293 2.308337 3.893300 3.676043 2.699790 3.249231 3.894400 2.155569 3.238113 3.717102 3.402270 1.093523 3.909838 2.175580 3.416514 4.419935 4.831613 5.296535 5.975003 6.353426 6.635752 4.136068 3.789061 4.975796 4.238393 2.564828 4.360123 4.462969 0.000000 5.845146 12.584032 2.842838 2.920537 5.919955 5.122866 8.084840 4.786907 6.539513 5.785285 3.462241 6.958386 5.375603 2.178760 3.909280 1.092530 3.448975 2.182429 8.878697 8.814257 10.034395 9.925773 11.019480 10.958588 7.523611 5.226351 6.589914 7.453520 6.215227 6.421186 4.977720 5.002218 0.000000 5.385591 8.880675 5.730962 2.935838 4.755071 5.764641 5.663337 4.732525 5.488725 5.765147 3.465453 5.134171 5.693738 3.908059 2.182020 3.447169 1.093114 2.179090 5.954650 5.852550 6.834855 6.660507 7.536116 7.447644 6.490337 5.239374 6.839092 5.900002 4.117593 6.559815 6.126831 2.519421 4.352217 0.000000 7.938811 5.090863 8.086559 7.645273 4.903399 6.022661 2.796954 5.868648 4.112289 4.791611 5.794802 2.599465 7.268073 6.789569 5.132159 7.161482 5.590920 6.600804 2.196980 1.093643 3.457466 2.165417 3.930357 3.422224 4.657770 4.371341 5.279826 2.366300 2.373434 7.456607 8.050136 4.607213 8.081163 5.470862 0.000000 7.264176 5.111122 9.634458 10.017225 5.002913 7.052627 2.561493 6.476440 4.768264 6.265927 7.059136 4.023486 7.190604 8.449420 6.441565 9.189418 7.353645 8.681407 2.168443 3.439311 1.093762 3.923194 2.182330 3.434413 4.534649 6.609555 6.713111 4.505298 4.507698 6.932749 8.264091 5.401199 10.265898 7.189148 4.353505 0.000000 9.980866 3.028933 10.450153 9.098524 7.169858 8.492369 4.666940 8.228151 6.490914 7.272717 8.050517 4.967538 9.571070 9.027918 7.158078 9.201282 7.346513 8.400905 3.439136 2.177413 3.923321 1.093715 3.447459 2.177016 6.902889 6.839743 7.713373 4.730971 4.739335 9.746901 10.404138 6.554457 10.099801 6.910345 2.486567 5.016902 0.000000 9.481271 3.032361 11.714702 11.181070 7.265703 9.278264 4.553945 8.699278 6.951288 8.343357 9.027927 5.862748 9.541330 10.357998 8.170219 10.875765 8.781596 10.136556 3.439530 3.930363 2.173213 3.446684 1.093466 2.183103 6.847937 8.470034 8.781888 6.109313 6.115176 9.382265 10.599378 7.157515 11.941064 8.352917 5.023792 2.519349 4.350371 0.000000 C17H14Br2Cl2O3 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 0 482.89409999999975 AuxInfo=1/0/N:22,23,17,20,21,15,16,12,10,13,24,18,19,9,11,14,8,1,2,4,3,7,6,5/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3/rA:38BrBrClClOOOCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5s6;s5;s6s9;s8;s7s9;s1s8;s3s11;s11;s14;s15;s4s16s17;s7;s19;s19;s20;s21;s2s22s23;s9;s10;s10;s12;s12;s13;s13;s15;s16;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1949725 0.0497449 0.0452516 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= 15931 NPrTT= 78329 LenC2= 13291 LenP2D= 40678. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 286 RedAO= T EigKep= 5.96D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 270 270 270 270 271 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1827.09010984256 -1827.14915101438 -0.059041171820 -1827.38313111678 -0.233980102405 -1827.38425819558 -0.001127078797 -1827.40876526385 -0.024507068266 -1827.40956708394 -0.000801820095 -1827.40962612124 -0.000059037293 -1827.40963970622 -0.000013584987 -1827.40964059185 -0.000000885628 -1827.40964078688 -0.000000195026 -1827.40964080485 -0.000000017973 -1827.40964080658 -0.000000001732 -1827.40964080673 -0.000000000146 -1827.40964080665 0.000000000082 -1827.40964081 14 1.802776662753e+03 -8.621513932286e+03 2.825665745513e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290079. IVT= 267910 IEndB= 267910 NGot= 939524096 MDV= 97053826 LenX= 97053826 LenY= 96971589 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523426 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854033882. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 4.51D+02 1.09D+01. AX will form 117 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.09D+02 1.55D+00. 114 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 9.30D-01 1.53D-01. 114 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 1.14D-03 4.09D-03. 103 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 3.01D-07 7.74D-05. 15 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 4.09D-11 3.76D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 6.36D-15 6.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 580 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.932 -18.760 237.446 36.617 -6.494 184.213 478.025 -47.677 436.125 100.631 -6.995 338.089 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4612.500S 2017-07-25T02:35:54.000+02:00 -100.72053 -100.71979 -18.81279 -18.80442 -18.79637 -10.04478 -9.99492 -9.99103 -9.98927 -9.98524 -9.98452 -9.98155 -9.96700 -9.96113 -9.95290 -9.94572 -9.93960 -9.93847 -9.93334 -9.93154 -9.93070 -9.92502 -9.19953 -9.19877 -7.02546 -7.02465 -7.01174 -7.01087 -7.01080 -7.01034 -1.01862 -0.99156 -0.92806 -0.84260 -0.80846 -0.80695 -0.78130 -0.76640 -0.75631 -0.74116 -0.71062 -0.70303 -0.69723 -0.68358 -0.66033 -0.63283 -0.59632 -0.58661 -0.57910 -0.56289 -0.55160 -0.53868 -0.51092 -0.50022 -0.48027 -0.46370 -0.45685 -0.44872 -0.44142 -0.43792 -0.43615 -0.42614 -0.42358 -0.41071 -0.40931 -0.40271 -0.40061 -0.39232 -0.38033 -0.37603 -0.36241 -0.35855 -0.35060 -0.34893 -0.34631 -0.34038 -0.32706 -0.32502 -0.31468 -0.30849 -0.30403 -0.29459 -0.28732 -0.28202 -0.26209 -0.25827 -0.25354 -0.25203 -0.24945 -0.24780 -0.24427 -0.23853 -0.23741 -0.20701 -0.07608 -0.07153 -0.06072 -0.06030 -0.05048 -0.04899 -0.04742 -0.01097 0.00889 0.03085 0.03520 0.04069 0.04482 0.04796 0.04921 0.05383 0.05685 0.05882 0.07393 0.08057 0.08469 0.09895 0.10281 0.10427 0.11345 0.11886 0.12079 0.12633 0.13524 0.14088 0.14351 0.14618 0.14992 0.15471 0.15687 0.16623 0.17048 0.18853 0.19586 0.19939 0.20230 0.21098 0.21761 0.22611 0.23862 0.24318 0.25512 0.26200 0.26614 0.26975 0.27633 0.27947 0.28492 0.29494 0.30204 0.30835 0.31283 0.31800 0.32598 0.32966 0.33250 0.33540 0.34051 0.34268 0.34778 0.34847 0.36060 0.36446 0.36882 0.37071 0.37516 0.38269 0.38510 0.38962 0.39266 0.39554 0.39890 0.39977 0.40725 0.41084 0.41516 0.42532 0.42787 0.43699 0.44104 0.44554 0.45082 0.46326 0.47218 0.47591 0.48283 0.49340 0.49823 0.51572 0.52075 0.52261 0.53171 0.53427 0.54735 0.57630 0.59293 0.59510 0.59756 0.61509 0.61875 0.63066 0.63837 0.66601 0.67512 0.68286 0.69933 0.70853 0.72343 0.73283 0.74727 0.75365 0.77179 0.81164 0.82734 0.84373 0.86962 0.87975 0.88081 0.89749 0.90324 0.91751 0.92939 0.93765 0.94344 0.95392 0.96512 0.96869 0.99427 0.99537 1.01198 1.02762 1.03788 1.06192 1.07799 1.09669 1.10624 1.11472 1.12544 1.13919 1.14857 1.16796 1.18551 1.18777 1.20592 1.25552 1.26445 1.28272 1.31658 1.33085 1.39029 1.44947 1.46088 1.72629 1.78577 1.80235 5.85822 5.87947 5.88727 5.89284 5.89919 5.93447 6.53996 7.45141 8.77344 8.85885 22.25157 22.26113 22.45073 22.47619 22.49329 22.53312 22.54667 22.55247 22.56454 22.58228 22.60227 22.61869 22.65303 22.66964 22.67712 22.75176 22.75971 41.52150 41.54455 41.55601 217.66845 217.77045 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 Br Br Cl Cl O O O 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 0.013575 0.005834 -0.026067 -0.033624 -0.262834 -0.234486 -0.255228 0.190492 -0.085281 -0.359371 0.530404 -0.325884 -0.722447 -0.317265 -0.326879 -0.202563 -0.225051 -0.110121 0.366190 -0.333508 -0.364130 -0.172982 -0.151803 -0.232916 0.253631 0.212231 0.250076 0.214834 0.236401 0.303856 0.301699 0.294691 0.284203 0.266002 0.252395 0.262718 0.249179 0.254029 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 Br Br Cl Cl O O O C C C C C C C C C C C C C C C C C 0.013575 0.005834 -0.026067 -0.033624 -0.262834 -0.234486 -0.255228 0.190492 0.168350 0.102937 0.530404 0.125352 -0.116892 -0.317265 -0.032189 0.081640 0.040952 -0.110121 0.366190 -0.081114 -0.101412 0.076197 0.102225 -0.232916 0.00000 -1.61781296e-01 -7.26283152e-02 1.44419645e+00 3.00931563e+02 -1.87600455e+01 2.37445953e+02 3.66170185e+01 -6.49382703e+00 1.84212575e+02 -4.0503 -1.4522 0.0018 0.0019 0.0021 2.7686 7.8123 14.6450 29.3473 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.2298 14.6321 29.3367 29.7165 33.3097 48.2153 61.1735 98.5968 99.8834 121.6709 132.0863 154.8238 164.2778 180.3187 188.7334 203.5859 228.1662 258.8248 262.9524 287.4301 307.2417 322.9624 337.5049 357.6244 376.1035 411.3777 420.0401 445.6870 473.6277 493.0439 494.5125 501.6878 537.7223 590.0416 593.5720 621.0560 649.6935 654.6733 662.3856 692.3236 698.4156 725.2371 756.8324 786.4838 793.3789 803.5812 827.9113 834.7178 856.0807 867.2864 910.1330 922.3442 934.3995 953.6288 960.4961 969.6091 983.8665 987.3499 999.3803 1031.1802 1048.2560 1059.0501 1077.2648 1086.7733 1109.1418 1111.4922 1127.2639 1134.4028 1163.3088 1177.4853 1197.2764 1221.6064 1225.6256 1235.0947 1243.8543 1257.6568 1271.2586 1291.4512 1324.0528 1340.0710 1354.7304 1364.6922 1374.2130 1391.5879 1401.4823 1426.4319 1450.3861 1454.9648 1472.4298 1474.5394 1564.0882 1579.8050 1589.2460 1600.7452 2942.5794 2978.5366 3014.9497 3043.5176 3077.2582 3111.8692 3154.9027 3160.6604 3163.9965 3169.5387 3174.2481 3180.5132 3180.7031 3183.4662 14.1665 15.7583 7.2657 6.0107 17.1175 9.3713 7.0663 7.6211 6.8739 5.4480 6.1723 5.7651 6.1972 11.5034 5.9872 4.6972 6.0540 3.8157 6.8938 7.2521 6.8468 7.6816 4.5799 6.0051 10.4282 3.0555 3.3966 3.6301 6.4297 5.5673 3.2660 2.7425 5.7720 4.2612 6.3519 7.0024 6.1275 5.3380 4.7158 6.4300 3.4882 4.2674 6.7622 4.5516 3.7775 1.3474 1.5139 1.5672 2.8103 1.4210 3.3805 1.5552 1.3742 2.7622 1.3508 7.1728 1.3708 4.4686 7.3433 3.0312 3.0349 2.4522 2.4690 2.8211 2.6792 1.3273 1.8932 1.6670 1.4855 1.2049 1.3559 3.6243 1.1274 1.7720 1.3456 1.5988 1.3130 1.2573 1.1663 1.3645 3.6191 4.4465 5.4641 1.6536 3.5848 1.1025 2.5501 1.2243 1.8451 1.1147 8.6690 7.2832 7.2588 6.5700 1.0589 1.0682 1.0997 1.0887 1.0558 1.0981 1.0878 1.0885 1.0884 1.1109 1.0966 1.0978 1.0955 1.0948 0.0004 0.0020 0.0037 0.0031 0.0112 0.0128 0.0156 0.0437 0.0404 0.0475 0.0634 0.0814 0.0985 0.2204 0.1257 0.1147 0.1857 0.1506 0.2808 0.3530 0.3808 0.4721 0.3074 0.4525 0.8691 0.3047 0.3531 0.4248 0.8498 0.7974 0.4706 0.4067 0.9833 0.8741 1.3186 1.5913 1.5239 1.3480 1.2191 1.8159 1.0025 1.3224 2.2821 1.6588 1.4009 0.5126 0.6114 0.6434 1.2135 0.6298 1.6498 0.7795 0.7069 1.4800 0.7342 3.9731 0.7818 2.5667 4.3212 1.8990 1.9648 1.6205 1.6882 1.9632 1.9419 0.9661 1.4174 1.2639 1.1845 0.9843 1.1452 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