Gaussian 09 GINC-KIMIK2073 CBGUSER 000282857 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 342.1020999999997 0 1 AuxInfo=1/0/N:19,22,13,14,8,9,16,17,11,12,20,5,15,7,6,18,10,21,1,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:40BrOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s4;s8s10;s9s10;s7;s7;s4;s13;s14;s1s16s17;s15;s15;s2s3s20;s2;s5;s5;s8;s9;s11;s12;s13;s14;s4;s16;s17;s19;s19;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13501.inp" -scrdir="/scratch/" chk=000282857.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000282857 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 79 16 16 14 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 78.9183361 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 19 19 19 20 20 22 22 22 18 21 22 21 10 15 31 6 7 23 24 8 9 13 14 11 25 12 26 11 12 27 28 16 29 17 30 19 20 18 32 18 33 34 35 36 21 37 38 39 40 1.912 1.3889 1.4501 1.2186 1.4361 1.4001 1.02 1.5051 1.5058 1.1129 1.1135 1.4021 1.4049 1.4028 1.4048 1.3956 1.0902 1.3931 1.0909 1.4045 1.4089 1.0914 1.0882 1.3984 1.0889 1.3962 1.0907 1.4952 1.3628 1.3956 1.0907 1.3974 1.0911 1.0991 1.1159 1.097 1.445 1.0935 1.0943 1.0946 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 10 10 15 6 6 6 7 7 23 5 5 8 5 5 13 6 6 11 6 6 12 4 4 11 8 8 10 9 9 10 7 7 16 7 7 17 4 4 19 13 13 18 14 14 18 1 1 16 15 15 15 34 34 35 15 15 21 2 2 3 2 2 2 38 38 39 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 15 31 31 7 23 24 23 24 24 8 9 9 13 14 14 11 25 25 12 26 26 11 12 12 10 27 27 10 28 28 16 29 29 17 30 30 19 20 20 18 32 32 18 33 33 16 17 17 34 35 36 35 36 36 21 37 37 3 20 20 38 39 40 39 40 40 116.1454 125.9744 115.643 118.1531 112.622 108.8002 110.9466 111.0157 108.5845 104.5817 120.485 120.0681 119.4422 120.27 120.0908 119.6325 120.6365 120.1943 119.1688 120.6054 119.6821 119.7084 121.3075 118.2777 120.3431 119.4932 120.0588 120.4477 119.4739 119.8719 120.6503 120.353 120.3058 119.3412 120.408 119.8107 119.7797 113.003 122.948 124.0396 119.0908 120.0284 120.8808 119.0496 120.0983 120.852 119.2738 119.2602 121.4659 112.0322 111.0589 113.4729 105.2689 108.5018 106.0099 123.9981 121.7009 114.2878 119.8614 109.0795 131.0575 109.4075 109.8632 102.6666 110.479 112.0403 112.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 21 21 21 15 15 31 31 10 10 31 31 7 7 23 23 24 24 6 6 23 23 24 24 5 5 9 9 5 5 8 8 5 5 14 14 5 5 13 13 6 6 25 25 6 6 26 26 4 4 12 12 4 4 11 11 7 7 29 29 7 7 30 30 4 4 4 20 20 20 4 4 19 19 13 13 32 32 14 14 33 33 15 15 37 37 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 22 22 22 10 10 10 10 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 3 20 38 39 40 11 12 11 12 19 20 19 20 8 9 8 9 8 9 13 14 13 14 13 14 11 25 11 25 12 26 12 26 16 29 16 29 17 30 17 30 10 27 10 27 10 28 10 28 8 27 8 27 9 28 9 28 18 32 18 32 18 33 18 33 34 35 36 34 35 36 21 37 21 37 1 17 1 17 1 16 1 16 2 3 2 3 0.6902 -179.7118 64.4607 -56.9843 -176.3977 -44.5575 138.5133 141.0792 -35.8499 174.2807 -6.7954 -11.4832 167.4407 123.9366 -56.8539 -112.5403 66.6692 1.9843 -178.8062 126.9771 -53.9757 4.6942 -176.2585 -109.744 69.3032 179.0906 -0.688 -0.1238 -179.9024 -179.5794 1.1648 -0.3616 -179.6174 178.955 -0.9905 -0.0966 179.9579 -179.0486 1.4029 0.0047 -179.5437 0.7305 -179.0711 -179.4886 0.7098 0.2295 -179.0651 179.4851 0.1905 -177.7286 2.0722 -0.8623 178.9385 177.3454 -3.3655 0.3856 179.6746 0.0952 -179.9207 -179.9588 0.0253 0.0861 -179.8791 179.6347 -0.3304 74.4731 -168.1238 -48.8219 -104.4371 12.966 132.2679 177.2222 -4.1768 -3.9731 174.6279 179.965 -0.0023 -0.0191 -179.9864 179.9447 -0.088 -0.0904 179.8769 178.9353 -1.5269 0.2412 179.7789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 240 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 40 40 40 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= 14028 NPrTT= 71001 LenC2= 11618 LenP2D= 36208. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 257 RedAO= T EigKep= 5.91D-04 NBF= 257 NBsUse= 257 1.00D-06 EigRej= -1.00D+00 NBFU= 257 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00138 0.00363 0.00748 0.00970 0.01359 0.01475 0.01488 0.01495 0.01657 0.01761 0.01842 0.01879 0.02021 0.02046 0.02057 0.02073 0.02077 0.02086 0.02091 0.02108 0.02110 0.02119 0.02125 0.02130 0.02131 0.02135 0.02156 0.02419 0.02726 0.04605 0.06310 0.06452 0.07152 0.07405 0.10111 0.10432 0.10596 0.13612 0.15166 0.15847 0.15940 0.15988 0.15993 0.15997 0.15999 0.16000 0.16000 0.16002 0.16008 0.16023 0.16032 0.16054 0.16111 0.16224 0.17873 0.21055 0.21937 0.22001 0.22736 0.22902 0.23130 0.23262 0.23715 0.23950 0.24128 0.24585 0.24830 0.24999 0.25030 0.25274 0.26537 0.31715 0.31827 0.31967 0.32224 0.32286 0.32331 0.33593 0.33821 0.34035 0.34296 0.34337 0.34410 0.34600 0.34693 0.34716 0.34729 0.34763 0.34840 0.34933 0.35049 0.35991 0.37938 0.38489 0.40497 0.41270 0.41666 0.41731 0.41831 0.42574 0.44325 0.44666 0.45007 0.45183 0.45259 0.46065 0.46155 0.46348 0.47679 0.48971 0.52831 0.63128 0.86831 RFO step: Lambda=-1.30757540D-08. 1 2 0.00172339 0.00000079 0.00000038 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 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 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 3.71721 2.68015 2.79026 2.39103 2.68989 2.64343 1.93303 2.88635 2.88669 2.09492 2.09440 2.67583 2.68178 2.67670 2.68141 2.66625 2.07314 2.65835 2.07151 2.68211 2.68889 2.06440 2.07397 2.67334 2.07260 2.66795 2.07117 2.86801 2.61639 2.66125 2.06696 2.66598 2.06715 2.09372 2.07618 2.09136 2.75769 2.06249 2.08577 2.08580 2.07825 2.00700 2.28855 1.99658 1.99723 2.01224 1.90771 1.89217 1.89295 1.90432 1.84746 2.11152 2.11626 2.05472 2.10705 2.11132 2.06446 2.12754 2.08394 2.07164 2.11320 2.08629 2.08356 2.15551 2.05595 2.07023 2.09286 2.08748 2.10228 2.10770 2.08986 2.08557 2.11913 2.08898 2.07507 2.11645 2.08667 2.08005 1.96480 2.15153 2.16673 2.07267 2.10506 2.10546 2.07560 2.10410 2.10348 2.08280 2.08234 2.11805 1.92985 1.92861 1.92636 1.90545 1.88110 1.89138 2.18462 2.10245 1.99510 2.11006 1.89961 2.27351 1.93079 1.93090 1.82981 1.89695 1.93721 1.93807 0.01147 -3.13381 1.06054 -1.04258 -3.13315 -0.52075 2.68052 2.66769 -0.41422 2.96928 -0.18849 -0.21918 2.90624 2.35316 -0.82909 -1.79287 1.30806 0.21318 -2.96908 2.30847 -0.86274 0.16345 -3.00776 -1.84123 1.27075 3.10386 -0.02468 0.00153 -3.12700 -3.11345 0.04560 -0.01124 -3.13537 3.10899 -0.03234 -0.00376 3.13809 -3.10738 0.04133 0.00530 -3.12917 0.01151 -3.09439 3.14013 0.03424 0.00796 -3.12242 3.13212 0.00174 -3.09615 0.00944 -0.01469 3.09090 3.09011 -0.06268 0.00520 3.13561 0.00029 3.14037 -3.14156 -0.00148 -0.00332 3.13848 3.13118 -0.01021 0.92245 3.03410 -1.15732 -2.20280 -0.09115 2.00062 3.12963 -0.06301 -0.03001 3.06053 3.13980 0.00180 -0.00028 -3.13828 -3.13831 -0.00031 0.00307 3.14108 3.10263 -0.04311 0.00932 -3.13641 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 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 0.00000 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0.00013 0.00003 0.00010 0.00000 -0.00002 -0.00007 0.00000 -0.00005 -0.00002 -0.00008 0.00009 0.00002 0.00005 0.00003 -0.00006 -0.00008 -0.00013 -0.00013 -0.00003 -0.00003 -0.00007 0.00003 -0.00003 0.00008 -0.00001 -0.00001 0.00005 0.00005 0.00010 0.00000 0.00005 -0.00006 -0.00006 -0.00004 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00035 -0.00035 -0.00027 -0.00033 -0.00032 -0.00024 0.00005 0.00009 0.00003 0.00006 0.00007 -0.00001 0.00006 -0.00002 -0.00005 0.00003 -0.00002 0.00006 0.00028 0.00039 0.00024 0.00036 -0.00001 0.00004 -0.00012 -0.00005 -0.00002 0.00007 -0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00003 0.00004 0.00001 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00004 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00008 0.00000 0.00004 0.00002 0.00001 -0.00001 -0.00004 0.00005 0.00001 -0.00009 0.00007 -0.00002 -0.00003 0.00002 0.00006 0.00008 -0.00006 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00004 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00004 -0.00012 0.00007 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00004 -0.00004 -0.00007 -0.00007 0.00016 -0.00005 0.00004 0.00002 0.00005 -0.00005 0.00000 0.00002 0.00009 0.00007 -0.00004 -0.00010 -0.00003 0.00007 0.00021 0.00121 0.00119 0.00114 0.00048 0.00044 -0.00008 -0.00012 -0.00074 -0.00091 -0.00018 -0.00035 -0.00172 -0.00155 -0.00176 -0.00159 -0.00167 -0.00149 0.00014 0.00013 0.00013 0.00012 0.00007 0.00006 0.00023 0.00018 0.00006 0.00001 -0.00013 -0.00014 0.00004 0.00003 0.00004 0.00002 0.00006 0.00004 -0.00002 -0.00001 -0.00003 -0.00003 -0.00014 -0.00015 -0.00009 -0.00010 -0.00007 0.00000 -0.00005 0.00002 0.00007 0.00008 0.00011 0.00012 0.00003 -0.00004 0.00000 -0.00008 -0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00048 0.00040 0.00061 0.00065 0.00058 0.00078 -0.00007 0.00010 -0.00026 -0.00009 0.00005 0.00000 0.00003 -0.00003 -0.00003 0.00002 -0.00003 0.00002 0.00051 0.00067 0.00035 0.00051 3.71721 2.68020 2.79015 2.39098 2.68987 2.64350 1.93302 2.88635 2.88673 2.09491 2.09439 2.67580 2.68182 2.67672 2.68141 2.66628 2.07315 2.65833 2.07152 2.68210 2.68893 2.06440 2.07397 2.67332 2.07261 2.66797 2.07118 2.86800 2.61637 2.66127 2.06697 2.66597 2.06715 2.09374 2.07616 2.09137 2.75776 2.06248 2.08581 2.08582 2.07826 2.00699 2.28850 1.99664 1.99724 2.01216 1.90778 1.89216 1.89292 1.90434 1.84751 2.11159 2.11620 2.05471 2.10705 2.11133 2.06444 2.12754 2.08396 2.07161 2.11320 2.08627 2.08358 2.15554 2.05593 2.07022 2.09287 2.08746 2.10230 2.10770 2.08990 2.08553 2.11914 2.08897 2.07507 2.11647 2.08669 2.08001 1.96484 2.15141 2.16681 2.07268 2.10505 2.10545 2.07561 2.10409 2.10348 2.08280 2.08236 2.11802 1.92982 1.92865 1.92633 1.90538 1.88102 1.89154 2.18457 2.10249 1.99512 2.11011 1.89956 2.27351 1.93081 1.93099 1.82988 1.89691 1.93711 1.93804 0.01154 -3.13360 1.06175 -1.04139 -3.13201 -0.52027 2.68096 2.66760 -0.41435 2.96854 -0.18941 -0.21936 2.90589 2.35144 -0.83064 -1.79464 1.30647 0.21151 -2.97057 2.30861 -0.86261 0.16358 -3.00765 -1.84116 1.27080 3.10408 -0.02450 0.00159 -3.12699 -3.11358 0.04546 -0.01120 -3.13535 3.10903 -0.03232 -0.00371 3.13813 -3.10740 0.04132 0.00527 -3.12920 0.01137 -3.09454 3.14005 0.03413 0.00789 -3.12241 3.13207 0.00176 -3.09608 0.00953 -0.01459 3.09102 3.09014 -0.06272 0.00520 3.13553 0.00025 3.14035 -3.14158 -0.00148 -0.00333 3.13847 3.13116 -0.01022 0.92293 3.03450 -1.15671 -2.20215 -0.09058 2.00140 3.12956 -0.06292 -0.03027 3.06043 3.13985 0.00180 -0.00025 -3.13830 -3.13834 -0.00028 0.00304 3.14110 3.10314 -0.04244 0.00968 -3.13590 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.006735 0.001723 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.547289e-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 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 19 19 19 20 20 22 22 22 18 21 22 21 10 15 31 6 7 23 24 8 9 13 14 11 25 12 26 11 12 27 28 16 29 17 30 19 20 18 32 18 33 34 35 36 21 37 38 39 40 1.9671 1.4183 1.4765 1.2653 1.4234 1.3988 1.0229 1.5274 1.5276 1.1086 1.1083 1.416 1.4191 1.4165 1.4189 1.4109 1.0971 1.4067 1.0962 1.4193 1.4229 1.0924 1.0975 1.4147 1.0968 1.4118 1.096 1.5177 1.3845 1.4083 1.0938 1.4108 1.0939 1.1079 1.0987 1.1067 1.4593 1.0914 1.1037 1.1038 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 10 10 15 6 6 6 7 7 23 5 5 8 5 5 13 6 6 11 6 6 12 4 4 11 8 8 10 9 9 10 7 7 16 7 7 17 4 4 19 13 13 18 14 14 18 1 1 16 15 15 15 34 34 35 15 15 21 2 2 3 2 2 2 38 38 39 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 15 31 31 7 23 24 23 24 24 8 9 9 13 14 14 11 25 25 12 26 26 11 12 12 10 27 27 10 28 28 16 29 29 17 30 30 19 20 20 18 32 32 18 33 33 16 17 17 34 35 36 35 36 36 21 37 37 3 20 20 38 39 40 39 40 40 114.9927 131.124 114.3958 114.4328 115.2931 109.3037 108.4135 108.4579 109.1097 105.8514 120.981 121.253 117.7268 120.7248 120.9694 118.2847 121.8989 119.4009 118.6961 121.0773 119.5358 119.3795 123.5014 117.7975 118.6154 119.9122 119.6038 120.452 120.7625 119.7401 119.4943 121.4174 119.6897 118.8929 121.2637 119.5572 119.1779 112.5747 123.2737 124.1446 118.7551 120.6108 120.634 118.9233 120.556 120.5207 119.3354 119.3092 121.3551 110.5722 110.501 110.3724 109.1741 107.7789 108.3682 125.1697 120.4616 114.3111 120.8975 108.8395 130.2625 110.6264 110.6324 104.8403 108.6873 110.994 111.0432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 21 21 21 15 15 31 31 10 10 31 31 7 7 23 23 24 24 6 6 23 23 24 24 5 5 9 9 5 5 8 8 5 5 14 14 5 5 13 13 6 6 25 25 6 6 26 26 4 4 12 12 4 4 11 11 7 7 29 29 7 7 30 30 4 4 4 20 20 20 4 4 19 19 13 13 32 32 14 14 33 33 15 15 37 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 21 21 22 22 22 10 10 10 10 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 3 20 38 39 40 11 12 11 12 19 20 19 20 8 9 8 9 8 9 13 14 13 14 13 14 11 25 11 25 12 26 12 26 16 29 16 29 17 30 17 30 10 27 10 27 10 28 10 28 8 27 8 27 9 28 9 28 18 32 18 32 18 33 18 33 34 35 36 34 35 36 21 37 21 37 1 17 1 17 1 16 1 16 2 3 2 0.6572 -179.5541 60.7644 -59.7353 -179.5162 -29.8369 153.5826 152.8473 -23.7332 170.127 -10.7999 -12.5579 166.5151 134.8263 -47.5034 -102.7241 74.9462 12.2142 -170.1155 132.2656 -49.4314 9.3649 -172.3321 -105.4946 72.8084 177.8378 -1.4141 0.0878 -179.1641 -178.3877 2.6127 -0.6441 -179.6437 178.132 -1.8529 -0.2156 179.7995 -178.0398 2.3682 0.3036 -179.2884 0.6595 -177.2953 179.9165 1.9617 0.4562 -178.9012 179.4573 0.0999 -177.396 0.5411 -0.8418 177.0953 177.05 -3.591 0.298 179.6569 0.0168 179.93 -179.9982 -0.085 -0.1904 179.8215 179.4031 -0.585 52.8526 173.841 -66.3093 -126.211 -5.2226 114.6271 179.3146 -3.6105 -1.7196 175.3553 179.8972 0.103 -0.0159 -179.8101 -179.812 -0.0177 0.1762 179.9704 177.7677 -2.4698 0.5343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 342.1020999999997 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7.172609 5.943583 8.354725 8.306652 7.255312 2.184833 3.920349 10.839563 1.093789 3.448650 2.179309 12.044392 11.042114 12.388954 13.814246 4.708100 5.284684 7.447172 5.159251 9.286425 7.567618 2.501634 5.016298 9.792245 0.000000 3.029492 9.581342 10.950506 8.010093 4.745151 5.152938 3.457872 6.020705 5.236108 6.889764 6.834335 6.134512 3.917018 2.181762 8.838786 3.447580 1.093888 2.180445 10.149541 8.681684 9.796531 10.815681 5.589390 5.037544 6.337860 4.921146 7.664000 6.503290 5.013741 2.502327 8.393267 4.350531 0.000000 12.414024 5.244132 3.800477 2.664459 8.438393 6.915600 9.137216 6.420108 6.185335 4.069976 5.090341 4.787613 10.213867 9.001981 2.170860 11.072030 9.952423 10.936958 1.107948 3.316301 3.901712 6.228823 8.844172 8.919940 7.248566 6.872116 5.063088 4.483182 10.527894 8.315762 2.342229 11.955265 10.066371 0.000000 13.369931 4.039173 2.153718 3.364740 9.020643 7.507628 9.859124 6.696947 7.082498 4.693111 5.290006 5.772724 11.056982 9.687347 2.162954 11.990579 10.726140 11.822893 1.098665 2.683945 2.628711 4.786462 9.488895 9.300613 7.313951 7.934342 4.889788 5.758792 11.382316 8.873520 3.527691 12.936757 10.797573 1.798390 0.000000 13.101176 5.132621 3.601503 2.760654 8.349817 6.852721 9.308145 6.143585 6.361061 4.076114 4.778810 5.059287 10.391786 9.383102 2.167388 11.422612 10.502351 11.456444 1.106701 3.250064 3.764639 6.088416 8.628518 8.721327 6.828424 7.177467 4.512963 5.021982 10.563123 8.709656 2.653856 12.294801 10.748123 1.789173 1.788340 0.000000 10.600287 2.392043 3.357868 2.715759 6.119324 4.774559 6.932628 3.732495 4.899791 2.840303 2.589611 4.097253 8.290649 6.624473 2.154130 9.227148 7.746635 8.969452 3.549751 1.091421 2.152250 3.867856 6.841124 6.137096 4.127631 5.913810 2.117762 4.710611 8.751430 5.673373 3.699005 10.265808 7.806978 4.201692 3.766596 4.184060 0.000000 14.114139 2.132286 2.694268 6.441680 10.319425 9.077895 11.017304 7.973815 9.205057 7.087077 6.909101 8.303337 12.415564 10.449420 5.176952 13.215535 11.367097 12.718450 5.491508 4.063750 2.737995 1.103744 11.110926 10.164088 8.102215 10.162829 6.177172 8.678959 12.975733 9.385966 7.163255 14.292000 11.130255 6.132050 4.711830 6.235206 4.364165 0.000000 14.613428 2.132373 2.672013 6.451465 10.145973 8.940202 11.054421 7.679637 9.233679 7.035213 6.628897 8.387614 12.446759 10.684666 5.190342 13.393616 11.754834 13.059596 5.527630 4.064125 2.730521 1.103759 10.831424 9.894456 7.658861 10.272618 5.703643 8.895096 12.883424 9.653957 7.233585 14.453960 11.662931 6.408364 4.795626 5.996949 4.374535 1.793657 0.000000 13.683671 2.054622 3.774813 6.820479 9.722555 8.653149 10.465721 7.450971 9.054734 7.139971 6.611868 8.382885 11.881247 9.922352 5.722177 12.712905 10.882963 12.240658 6.397976 4.394192 3.327632 1.099762 10.538135 9.384128 7.343425 10.053668 5.794036 8.961999 12.430871 8.848045 7.699130 13.796795 10.675417 7.166141 5.810121 7.041821 4.306313 1.815903 1.816452 0.000000 0.4656416 0.0566030 0.0545070 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= 241 242 242 242 243 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14028 NPrTT= 71001 LenC2= 11305 LenP2D= 35171. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 257 RedAO= T EigKep= 6.01D-04 NBF= 257 NBsUse= 257 1.00D-06 EigRej= -1.00D+00 NBFU= 257 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= 241 242 242 243 243 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -913.703877473492 -913.733986408027 -0.030108934535 -913.955158930755 -0.221172522728 -913.221229044225 0.733929886530 -914.030988897936 -0.809759853712 -914.093376699115 -0.062387801179 -914.097044176018 -0.003667476903 -914.097378650607 -0.000334474589 -914.097421414060 -0.000042763454 -914.097425232610 -0.000003818549 -914.097425387882 -0.000000155272 -914.097425425337 -0.000000037455 -914.097425429494 -0.000000004157 -914.097425430073 -0.000000000579 -914.097425430153 -0.000000000080 -914.097425430148 0.000000000005 -914.097425430 16 9.016344628926e+02 -5.263808627907e+03 1.877922238681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 219861 IEndB= 219861 NGot= 402653184 MDV= 402516270 LenX= 402516270 LenY= 402449780 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. 3.61170055e-01 1.29728669e+00 1.11168297e-02 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 35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011844304 -0.013569946 -0.008836174 0.022747722 -0.004509950 0.007403949 -0.068339525 0.008320653 -0.016864517 0.006519207 -0.006446745 0.006938699 0.004639092 0.008991486 0.012037728 0.004746011 0.000626801 0.007199455 0.000505383 0.008570606 0.003686174 -0.000828181 -0.001180486 0.003992873 0.005873740 0.001876457 -0.003033634 -0.016132213 0.004066195 -0.010750653 -0.007424398 -0.002016318 0.004873054 -0.001622811 0.001134728 -0.002096626 0.000456021 0.002177744 0.000340912 -0.004306198 -0.000533705 0.001894497 0.005729291 0.020017364 -0.009834370 0.010324681 0.003948384 -0.004218497 -0.004946941 -0.010152291 0.000342553 -0.000542900 0.001415637 0.000656689 -0.025785651 -0.005768875 0.001682556 0.009127955 -0.010002247 0.007504872 0.046636107 -0.002672953 0.008991673 0.003395883 -0.002330152 0.002578750 0.002029044 -0.003920097 -0.001689870 -0.003715434 0.000445564 -0.003111258 0.001556049 -0.000160825 0.003912956 0.003140957 0.000204144 -0.001825590 -0.001452745 0.000937160 -0.000068137 -0.002440328 0.000427311 -0.005037543 0.000893531 0.004600321 0.000711140 -0.003004199 -0.000950179 0.000952303 -0.003045834 -0.000655825 -0.001339685 0.002237979 -0.000493799 -0.001281170 0.000323616 -0.002210821 -0.000553643 0.003180031 0.000477023 -0.005695873 0.009331939 0.002433180 -0.002229084 0.004293356 0.006878813 0.000080659 -0.001140582 0.001634894 -0.001079404 -0.005503822 -0.004935738 -0.002289096 -0.006343711 -0.000841375 0.003006026 -0.002956425 -0.005832137 0.003047307 0.068339525 0.009877108 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -914.110449685046 -914.110505646964 -0.000055961918 -914.110505620778 0.000000026185 -914.110505833042 -0.000000212263 -914.110505885478 -0.000000052436 -914.110505894200 -0.000000008722 -914.110505894486 -0.000000000286 -914.110505894537 -0.000000000051 -914.110505894571 -0.000000000034 -914.110505895 9 9.006531496010e+02 -5.189598224792e+03 1.841293598516e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 219861 IEndB= 219861 NGot= 402653184 MDV= 402516270 LenX= 402516270 LenY= 402449780 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 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 -18.785814 -18.736854 -14.047740 -10.009853 -9.971661 -9.966274 -9.963838 -9.935510 -9.929881 -9.925546 -9.924852 -9.923729 -9.921600 -9.919488 -9.919381 -9.918056 -9.916369 -9.916077 -9.915768 -9.897229 -9.897120 -0.982081 -0.904482 -0.888958 -0.805726 -0.789648 -0.756974 -0.733834 -0.709617 -0.693146 -0.688528 -0.679728 -0.660084 -0.627768 -0.620854 -0.577111 -0.567715 -0.558915 -0.543201 -0.529862 -0.502728 -0.483202 -0.464421 -0.444208 -0.441307 -0.435018 -0.423532 -0.418713 -0.412324 -0.405381 -0.399273 -0.393000 -0.391648 -0.387015 -0.385640 -0.376203 -0.366774 -0.360517 -0.357088 -0.347331 -0.343129 -0.337812 -0.333177 -0.327689 -0.322762 -0.315861 -0.307089 -0.297157 -0.289543 -0.274872 -0.255712 -0.243693 -0.238655 -0.236619 -0.235120 -0.217823 -0.209102 -0.183877 -0.071225 -0.058140 -0.052419 -0.048306 -0.046742 -0.030076 0.040112 0.043042 0.048512 0.049327 0.056031 0.062435 0.077158 0.081496 0.085439 0.095203 0.100054 0.103214 0.109311 0.125414 0.132159 0.135545 0.139460 0.139895 0.148899 0.149929 0.153456 0.158807 0.166950 0.169657 0.171341 0.179389 0.181066 0.185282 0.187728 0.194881 0.200149 0.207419 0.214213 0.218138 0.236205 0.240002 0.248802 0.253191 0.255809 0.257314 0.271603 0.271927 0.277275 0.282116 0.289420 0.292069 0.300445 0.303109 0.309654 0.317145 0.325064 0.327874 0.331053 0.332673 0.339767 0.345515 0.349318 0.351527 0.355495 0.362086 0.365275 0.371720 0.377334 0.381127 0.386180 0.396574 0.399184 0.400575 0.407309 0.411976 0.418296 0.420577 0.423903 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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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|24 H 1S|2S|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|39 H 1S|2S|40 H 1S|2S 1.21397 0.78269 1.14767 1.25677 1.25531 0.36002 0.45055 0.46885 0.01832 0.02330 0.01873 1.13242 0.85927 0.95164 0.90010 1.14472 1.09974 1.16286 0.36481 0.30383 0.37288 1.13251 0.85920 0.97167 0.85929 1.06528 1.18654 1.13028 0.24071 0.43411 0.41033 1.15909 0.83117 0.81696 0.76384 0.97665 1.10245 1.04715 0.10618 0.36462 0.29663 1.17421 0.81411 0.71854 0.73309 0.87097 0.91757 0.90753 0.12441 0.24017 0.20997 1.17439 0.81401 0.75357 0.39726 0.89774 0.77777 0.90672 -0.13985 0.18853 -0.28707 1.17442 0.81401 0.75604 0.39586 0.89078 0.89163 0.79312 -0.12481 -0.22197 0.11772 1.17439 0.81401 0.74991 0.57953 0.91583 0.76561 0.93037 0.08591 0.25036 0.20321 1.17438 0.81401 0.75121 0.55687 0.93173 0.76351 0.91916 0.12040 0.23209 0.09640 1.17438 0.81412 0.76319 0.32747 0.83454 0.81701 0.92112 -0.09687 0.18909 -0.20371 1.17433 0.81406 0.74889 0.54941 0.94159 0.78839 0.89873 0.14328 0.24468 0.06527 1.17434 0.81408 0.74672 0.56448 0.91205 0.79470 0.91945 0.08021 0.26146 0.17932 1.17440 0.81404 0.75264 0.55884 0.89417 0.91668 0.79995 0.08323 0.22998 0.21926 1.17439 0.81401 0.75277 0.55747 0.91836 0.89926 0.79513 0.18612 0.07794 0.19282 1.17451 0.81414 0.77219 0.31169 0.82971 0.84158 0.84787 -0.12024 0.06306 0.06934 1.17439 0.81408 0.75500 0.52317 0.92671 0.88496 0.80248 0.16331 -0.02944 0.16220 1.17439 0.81408 0.75552 0.52441 0.87986 0.92977 0.80477 -0.05712 0.17663 0.17872 1.17454 0.81401 0.74872 0.67092 0.83236 0.88242 0.80520 0.04199 0.05356 0.20194 1.17415 0.81428 0.72104 0.74248 0.92101 0.92993 0.89728 0.20061 0.24008 0.18610 1.17421 0.81416 0.73820 0.54014 0.90475 0.87040 0.89486 0.16214 0.15689 0.20419 1.17464 0.81391 0.80054 0.25921 0.90017 0.78064 0.76150 0.06035 0.10417 0.13069 1.17436 0.81433 0.75075 0.66498 0.80698 0.88368 0.93919 0.10789 0.16699 0.19438 0.51021 0.26113 0.50997 0.25798 0.51597 0.24805 0.51477 0.23980 0.51421 0.21537 0.51494 0.25548 0.51528 0.24476 0.51364 0.23453 0.49797 0.19766 0.51258 0.23705 0.51239 0.23709 0.50724 0.27608 0.49873 0.18333 0.50556 0.25402 0.51074 0.21788 0.51038 0.25406 0.51026 0.25363 0.51377 0.26010 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 Br O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.003822 -0.292277 -0.289921 -0.464744 -0.710573 0.516921 0.513206 -0.469124 -0.359751 0.459663 -0.368625 -0.446824 -0.443204 -0.368271 0.396144 -0.176866 -0.181030 -0.225680 -0.826957 -0.459946 0.214196 -0.503550 0.228653 0.232052 0.235978 0.245437 0.270421 0.229576 0.239958 0.251831 0.304370 0.250368 0.250526 0.216679 0.317941 0.240420 0.271377 0.235565 0.236114 0.226126 0.00000 3.08653157e-01 1.06222320e+00 3.02408679e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7845 2.6999 0.0769 2.8126 -168.5921 -130.8938 -130.5868 8.7852 6.3571 -7.2902 -25.2346 12.4638 12.7708 8.7852 6.3571 -7.2902 -123.6111 5.3679 31.0476 -88.2965 69.9603 50.6591 -104.3115 16.6488 8.3292 36.4165 -19017.0816 -1762.8492 -1205.8940 816.2463 737.6506 306.8270 -5.7823 843.1464 -8.5650 -2889.9177 -3009.3037 -469.5419 -175.1817 225.0043 102.0214 0 -914.1105059 7.99E-9 1.203E-5 -18.7612827,9.2665081,9.4947746,6.5315959,4.7263381,-5.4200756 C01 [X(C18H18Br1N1O2)] 0.3086532 1.0622232 0.0302409 @ 0.000001838 0.000001819 -0.000000217 -0.000012332 -0.000038097 0.000016059 0.000018661 -0.000006820 -0.000009477 0.000034087 -0.000000250 -0.000014595 0.000001174 0.000003766 0.000007891 -0.000000777 -0.000005708 0.000012365 -0.000011365 -0.000010241 0.000000394 0.000002484 -0.000002157 -0.000002360 -0.000005875 0.000003059 -0.000001721 -0.000015322 0.000005951 0.000009255 0.000002149 -0.000002497 0.000004600 0.000011940 0.000006251 0.000002953 0.000013612 -0.000009456 0.000005570 -0.000001205 0.000010783 0.000002200 -0.000035868 0.000014543 0.000015503 -0.000005794 0.000009685 0.000010229 0.000010986 -0.000000678 -0.000005517 -0.000005958 -0.000011557 -0.000003198 -0.000021355 -0.000000470 0.000017034 0.000030367 -0.000015138 -0.000012274 -0.000045192 0.000035718 -0.000008479 0.000039558 0.000030932 -0.000019470 0.000001036 -0.000005512 -0.000001209 -0.000000771 -0.000003547 0.000004007 -0.000001965 -0.000003918 0.000004435 0.000002669 0.000002789 0.000004514 -0.000000686 -0.000005494 0.000000117 -0.000002127 0.000002919 0.000001439 -0.000000538 -0.000000114 0.000006653 0.000000125 -0.000004534 -0.000002897 -0.000001594 0.000001725 0.000003884 0.000001366 -0.000000747 0.000004216 -0.000001839 -0.000000448 -0.000002496 0.000002057 0.000009825 -0.000004599 0.000007645 0.000001238 -0.000008580 0.000012574 0.000007871 -0.000002178 -0.000000353 -0.000001702 -0.000008723 -0.000006340 -0.000008730 -0.000012591 -0.000010290 -0.000003795 -0.000006096 -0.000006785 -0.000007263 -0.000006643 342.1020999999997 AuxInfo=1/0/N:19,22,13,14,8,9,16,17,11,12,20,5,15,7,6,18,10,21,1,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:40BrOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s4;s8s10;s9s10;s7;s7;s4;s13;s14;s1s16s17;s15;s15;s2s3s20;s2;s5;s5;s8;s9;s11;s12;s13;s14;s4;s16;s17;s19;s19;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000282857 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H18BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.1020999999997 0 1 AuxInfo=1/0/N:19,22,13,14,8,9,16,17,11,12,20,5,15,7,6,18,10,21,1,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:40BrOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s4;s8s10;s9s10;s7;s7;s4;s13;s14;s1s16s17;s15;s15;s2s3s20;s2;s5;s5;s8;s9;s11;s12;s13;s14;s4;s16;s17;s19;s19;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14516.inp" -scrdir="/scratch/" chk=000282857-Freq.chk nprocshared=4 mem=3GB #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 000282857 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 79 16 16 14 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 78.9183361 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000169 0.000047 0.085328 0.027282 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.721925e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1533.5409743554 257 595 257 78 78 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 40 40 40 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 0 342.1020999999997 AuxInfo=1/0/N:19,22,13,14,8,9,16,17,11,12,20,5,15,7,6,18,10,21,1,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:40BrOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s4;s8s10;s9s10;s7;s7;s4;s13;s14;s1s16s17;s15;s15;s2s3s20;s2;s5;s5;s8;s9;s11;s12;s13;s14;s4;s16;s17;s19;s19;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.520033 0.000000 13.758202 2.335681 0.000000 10.363749 4.775872 4.474259 0.000000 6.324812 8.272671 9.363458 5.814655 0.000000 7.133112 7.040366 7.946333 4.288309 1.527390 0.000000 4.797674 9.072298 10.228559 6.632241 1.527573 2.580720 0.000000 8.292441 5.877936 6.887026 3.776838 2.562133 1.415988 3.769232 0.000000 7.078557 7.278002 7.855108 3.736544 2.568275 1.419139 3.101681 2.426690 0.000000 9.201886 5.196549 5.459944 1.423426 4.394099 2.867100 5.250301 2.449969 2.459910 0.000000 9.252710 4.841080 5.570062 2.504157 3.869611 2.471260 4.958868 1.410919 2.822415 1.419310 0.000000 8.162570 6.473674 6.735101 2.437181 3.864194 2.460466 4.457433 2.804541 1.406741 1.422897 2.444074 0.000000 4.248550 10.468508 11.550548 7.757148 2.559448 3.752835 1.416450 5.023306 4.059391 6.400916 6.211140 5.446116 0.000000 4.248590 8.636337 9.923573 6.634883 2.564686 3.109954 1.418941 4.092400 3.472062 5.336603 5.110614 4.610955 2.434025 0.000000 11.383767 3.672713 3.079353 1.398842 6.862623 5.351109 7.708265 4.574470 4.991362 2.569441 3.181908 3.756642 8.919817 7.585151 0.000000 2.926926 11.359582 12.485302 8.733493 3.867961 4.944941 2.469142 6.218665 5.074310 7.428929 7.344827 6.387781 1.414669 2.826563 9.883675 0.000000 2.928577 9.677333 10.980040 7.741890 3.868021 4.468840 2.466972 5.483482 4.611118 6.522807 6.428839 5.683534 2.823131 1.411820 8.683966 2.457866 0.000000 1.967064 10.985537 12.208013 8.709615 4.357794 5.214196 2.830612 6.390142 5.286653 7.463742 7.418652 6.473273 2.429263 2.431072 9.760865 1.408273 1.410776 0.000000 12.606732 4.461055 2.994957 2.426955 8.198873 6.675618 9.037944 5.977181 6.155879 3.819297 4.584730 4.816383 10.180883 8.950661 1.517684 11.129713 10.003658 11.032648 0.000000 11.420575 2.340462 2.473286 2.449253 6.916886 5.490147 7.762283 4.495407 5.427156 3.102897 3.183751 4.404282 9.077860 7.507773 1.384533 10.027590 8.615167 9.803600 2.564981 0.000000 12.632581 1.418276 1.265277 3.812638 8.232410 6.856303 9.077961 5.771585 6.869638 4.559441 4.517870 5.859852 10.425235 8.747379 2.524691 11.354609 9.818509 11.063328 3.077810 1.459304 0.000000 13.797117 1.476542 2.703702 6.150784 9.675967 8.485494 10.465952 7.293545 8.752817 6.658217 6.288670 7.940153 11.871485 9.981593 4.941820 12.739625 10.979332 12.315752 5.450481 3.702974 2.441567 0.000000 6.759307 9.029722 9.969298 6.238019 1.108586 2.163649 2.152849 3.163341 2.970655 4.858602 4.400901 4.257372 2.614075 3.453598 7.364306 4.026617 4.618374 4.825565 8.608541 7.551247 8.893265 10.441328 0.000000 6.750096 8.105259 9.404361 6.267763 1.108308 2.151906 2.161096 2.622457 3.452965 4.858935 4.030711 4.609491 3.177119 2.948075 7.159993 4.411448 4.244039 4.819388 8.563375 7.019365 8.230526 9.442449 1.768759 0.000000 8.610094 5.988194 7.237178 4.662192 2.763653 2.175722 4.047668 1.097060 3.424872 3.435953 2.163489 3.901521 5.283971 4.403336 5.270701 6.503697 5.800303 6.700044 6.691927 4.972086 6.089248 7.314783 3.342215 2.366541 0.000000 6.374562 8.286395 8.820828 4.602665 2.774852 2.179304 2.855522 3.424477 1.096194 3.447372 3.918548 2.166473 3.501485 3.303792 5.905697 4.376505 4.216841 4.664682 6.974356 6.417480 7.861598 9.757966 3.017483 3.823398 4.337560 0.000000 10.190648 4.072640 4.870331 2.769540 4.730373 3.451392 5.884378 2.169551 3.914024 2.186207 1.092435 3.441334 7.163196 5.995138 2.972873 8.313436 7.317947 8.361274 4.352002 2.672315 3.819767 5.463429 5.244739 4.697345 2.477598 5.010191 0.000000 8.359294 7.005372 6.991636 2.645459 4.738709 3.450196 5.127787 3.901969 2.171442 2.183305 3.439570 1.097495 5.966216 5.215957 3.970895 6.767946 6.108969 6.816073 4.758421 4.835835 6.248997 8.437430 5.056847 5.578303 4.998975 2.488957 4.352848 0.000000 5.095539 10.967656 11.955471 8.043840 2.763976 4.021773 2.179030 5.269144 4.357540 6.691682 6.475979 5.746445 1.096773 3.431892 9.254261 2.168767 3.919863 3.419457 10.465216 9.490218 10.861017 12.384968 2.356518 3.374306 5.487617 3.802583 7.409019 6.269434 0.000000 5.097075 7.601386 8.972204 5.982321 2.769078 2.874588 2.179211 3.547580 3.321936 4.734154 4.432916 4.237509 3.429869 1.096016 6.799936 3.922525 2.168698 3.422344 8.209955 6.597221 7.777320 8.924512 3.823130 2.979748 3.856267 3.463665 5.236012 4.923627 4.342142 0.000000 10.564698 5.646828 5.036102 1.022914 6.261021 4.764514 7.002387 4.487115 3.954577 2.067679 3.338265 2.569609 8.008492 7.063481 2.046173 8.943139 8.097770 8.967167 2.462796 3.311847 4.564381 6.965563 6.578278 6.846384 5.444094 4.648407 3.711187 2.373408 8.246682 6.517799 0.000000 3.029771 12.425629 13.504464 9.644972 4.743253 5.870218 3.459358 7.172608 5.943582 8.354725 8.306652 7.255312 2.184833 3.920349 10.839563 1.093789 3.448650 2.179309 12.044391 11.042114 12.388953 13.814246 4.708099 5.284683 7.447172 5.159251 9.286426 7.567619 2.501633 5.016298 9.792245 0.000000 3.029493 9.581343 10.950506 8.010093 4.745152 5.152938 3.457872 6.020705 5.236109 6.889764 6.834335 6.134512 3.917018 2.181762 8.838787 3.447581 1.093888 2.180445 10.149541 8.681684 9.796531 10.815681 5.589390 5.037544 6.337860 4.921146 7.664000 6.503290 5.013742 2.502328 8.393267 4.350532 0.000000 12.414024 5.244131 3.800478 2.664460 8.438394 6.915601 9.137217 6.420109 6.185335 4.069977 5.090342 4.787613 10.213867 9.001981 2.170861 11.072030 9.952423 10.936959 1.107948 3.316301 3.901713 6.228823 8.844173 8.919941 7.248567 6.872117 5.063089 4.483182 10.527894 8.315762 2.342230 11.955265 10.066372 0.000000 13.369930 4.039173 2.153718 3.364740 9.020642 7.507628 9.859124 6.696947 7.082498 4.693111 5.290006 5.772724 11.056981 9.687347 2.162954 11.990579 10.726140 11.822893 1.098665 2.683945 2.628712 4.786462 9.488895 9.300613 7.313952 7.934341 4.889788 5.758792 11.382316 8.873520 3.527690 12.936756 10.797573 1.798390 0.000000 13.101175 5.132621 3.601503 2.760654 8.349816 6.852721 9.308145 6.143585 6.361061 4.076114 4.778810 5.059287 10.391785 9.383101 2.167388 11.422612 10.502351 11.456444 1.106700 3.250063 3.764639 6.088416 8.628518 8.721327 6.828424 7.177466 4.512963 5.021981 10.563123 8.709655 2.653856 12.294800 10.748123 1.789173 1.788340 0.000000 10.600287 2.392043 3.357868 2.715758 6.119324 4.774559 6.932628 3.732496 4.899792 2.840304 2.589611 4.097254 8.290649 6.624473 2.154130 9.227148 7.746635 8.969453 3.549751 1.091421 2.152249 3.867855 6.841124 6.137097 4.127632 5.913810 2.117763 4.710611 8.751431 5.673373 3.699004 10.265808 7.806978 4.201692 3.766595 4.184059 0.000000 14.114139 2.132285 2.694267 6.441680 10.319424 9.077895 11.017304 7.973815 9.205057 7.087077 6.909101 8.303337 12.415563 10.449420 5.176952 13.215535 11.367097 12.718451 5.491508 4.063750 2.737995 1.103743 11.110926 10.164088 8.102214 10.162828 6.177171 8.678959 12.975733 9.385966 7.163255 14.292000 11.130255 6.132050 4.711831 6.235206 4.364165 0.000000 14.613427 2.132372 2.672012 6.451464 10.145973 8.940202 11.054420 7.679637 9.233678 7.035213 6.628896 8.387613 12.446758 10.684666 5.190341 13.393615 11.754833 13.059596 5.527630 4.064124 2.730521 1.103759 10.831424 9.894455 7.658860 10.272617 5.703642 8.895095 12.883423 9.653956 7.233584 14.453959 11.662930 6.408364 4.795626 5.996948 4.374534 1.793657 0.000000 13.683671 2.054622 3.774813 6.820478 9.722554 8.653149 10.465721 7.450971 9.054735 7.139971 6.611868 8.382885 11.881247 9.922352 5.722176 12.712905 10.882963 12.240658 6.397977 4.394192 3.327632 1.099763 10.538136 9.384128 7.343425 10.053667 5.794036 8.961999 12.430872 8.848045 7.699130 13.796796 10.675417 7.166141 5.810122 7.041821 4.306313 1.815903 1.816452 0.000000 C18H18BrNO2 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 0 342.1020999999997 AuxInfo=1/0/N:19,22,13,14,8,9,16,17,11,12,20,5,15,7,6,18,10,21,1,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:40BrOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s4;s8s10;s9s10;s7;s7;s4;s13;s14;s1s16s17;s15;s15;s2s3s20;s2;s5;s5;s8;s9;s11;s12;s13;s14;s4;s16;s17;s19;s19;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4656417 0.0566030 0.0545070 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= 14028 NPrTT= 71001 LenC2= 11305 LenP2D= 35171. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 257 RedAO= T EigKep= 6.01D-04 NBF= 257 NBsUse= 257 1.00D-06 EigRej= -1.00D+00 NBFU= 257 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= 241 241 241 243 243 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -913.731402426506 -913.707980118613 0.023422307894 -913.941546459516 -0.233566340903 -913.296201475220 0.645344984295 -914.060207230160 -0.764005754940 -914.104425780405 -0.044218550245 -914.110028958222 -0.005603177817 -914.110429924563 -0.000400966341 -914.110462375728 -0.000032451165 -914.110466844162 -0.000004468435 -914.110467040606 -0.000000196444 -914.110467100947 -0.000000060341 -914.110467107597 -0.000000006650 -914.110467108496 -0.000000000899 -914.110467108632 -0.000000000136 -914.110467108635 -0.000000000003 -914.110467109 16 9.006534035784e+02 -5.189598729076e+03 1.841293884033e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 220285 IEndB= 220285 NGot= 402653184 MDV= 402515846 LenX= 402515846 LenY= 402449356 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652523 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 7.44D+02 1.81D+01. AX will form 123 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.89D+02 3.39D+00. 120 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 5.95D-01 1.08D-01. 120 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 3.98D-04 1.86D-03. 86 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 5.24D-08 2.67D-05. 10 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 5.70D-12 2.30D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.87D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 582 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.856 30.224 196.647 10.075 6.428 174.338 592.186 72.301 367.923 26.890 22.994 340.276 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4473.900S 2018-03-26T11:43:52.000+02:00 -18.78581 -18.73685 -14.04774 -10.00985 -9.97166 -9.96627 -9.96383 -9.93551 -9.92988 -9.92555 -9.92486 -9.92372 -9.92160 -9.91948 -9.91939 -9.91806 -9.91636 -9.91606 -9.91575 -9.89723 -9.89712 -0.98208 -0.90448 -0.88896 -0.80573 -0.78964 -0.75697 -0.73383 -0.70962 -0.69315 -0.68852 -0.67973 -0.66008 -0.62777 -0.62085 -0.57711 -0.56772 -0.55891 -0.54320 -0.52986 -0.50272 -0.48320 -0.46442 -0.44420 -0.44131 -0.43502 -0.42353 -0.41871 -0.41232 -0.40538 -0.39927 -0.39300 -0.39165 -0.38701 -0.38564 -0.37620 -0.36677 -0.36051 -0.35708 -0.34733 -0.34313 -0.33781 -0.33317 -0.32769 -0.32276 -0.31586 -0.30709 -0.29715 -0.28954 -0.27487 -0.25572 -0.24369 -0.23865 -0.23661 -0.23512 -0.21782 -0.20910 -0.18387 -0.07122 -0.05814 -0.05242 -0.04830 -0.04675 -0.03007 0.04011 0.04305 0.04851 0.04931 0.05606 0.06244 0.07716 0.08152 0.08544 0.09521 0.10006 0.10322 0.10932 0.12542 0.13217 0.13555 0.13947 0.13990 0.14890 0.14994 0.15346 0.15881 0.16695 0.16966 0.17134 0.17939 0.18108 0.18529 0.18773 0.19489 0.20015 0.20743 0.21422 0.21816 0.23623 0.24001 0.24883 0.25320 0.25582 0.25732 0.27160 0.27193 0.27731 0.28217 0.28944 0.29207 0.30046 0.30312 0.30966 0.31714 0.32506 0.32788 0.33107 0.33267 0.33978 0.34553 0.34932 0.35153 0.35552 0.36209 0.36528 0.37171 0.37735 0.38114 0.38626 0.39658 0.39922 0.40058 0.40734 0.41198 0.41833 0.42059 0.42394 0.43177 0.43875 0.44155 0.44723 0.45157 0.45383 0.46287 0.47248 0.48521 0.49586 0.50918 0.51579 0.52706 0.53248 0.53827 0.54556 0.57185 0.58348 0.60171 0.60937 0.61037 0.61591 0.63853 0.64271 0.65623 0.65729 0.70557 0.71071 0.72105 0.73305 0.73981 0.75267 0.76372 0.78677 0.80013 0.81314 0.82581 0.84948 0.85373 0.86333 0.87545 0.89165 0.89652 0.91397 0.92138 0.92859 0.94758 0.95881 0.97012 0.98642 1.00031 1.01565 1.02605 1.03231 1.04105 1.04691 1.05246 1.06348 1.07620 1.10420 1.10615 1.14240 1.16380 1.17376 1.18931 1.20950 1.23511 1.25334 1.28488 1.35056 1.36424 1.38652 1.40965 1.44603 1.46465 1.49578 1.66876 1.75353 7.42852 22.26974 22.34121 22.35741 22.51071 22.51859 22.53147 22.53805 22.55696 22.56816 22.61473 22.62665 22.62986 22.67577 22.69288 22.71358 22.71896 22.76399 22.77633 31.51110 41.52408 41.57103 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 Br O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.003796 -0.292300 -0.289923 -0.464685 -0.710692 0.517079 0.513353 -0.469194 -0.359830 0.459637 -0.368540 -0.446857 -0.443291 -0.368266 0.396098 -0.176809 -0.181047 -0.225677 -0.826896 -0.459901 0.214204 -0.503556 0.228668 0.232056 0.236006 0.245418 0.270418 0.229579 0.239993 0.251786 0.304360 0.250341 0.250541 0.216659 0.317919 0.240399 0.271353 0.235573 0.236111 0.226118 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 Br O O N C C C C C C C C C C C C C C C C C C 0.003796 -0.292300 -0.289923 -0.160325 -0.249969 0.517079 0.513353 -0.233188 -0.114412 0.459637 -0.098122 -0.217278 -0.203298 -0.116481 0.396098 0.073532 0.069493 -0.225677 -0.051919 -0.188548 0.214204 0.194247 0.00000 -2.35641902e-01 -1.07465121e+00 1.20154481e-01 3.77855856e+02 3.02235463e+01 1.96646964e+02 1.00751255e+01 6.42813371e+00 1.74337932e+02 -4.2491 -0.0007 -0.0006 -0.0004 1.4237 3.0622 9.2029 19.6219 28.2903 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0146 19.5229 28.2597 38.5502 48.5086 62.0977 72.2118 87.4656 98.9985 104.7623 126.0506 138.8314 173.9287 189.8256 213.6839 247.4301 260.7143 298.7218 303.1195 312.4134 325.7656 345.0282 371.3108 407.3398 408.2911 415.2820 483.0868 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