Gaussian 09 GINC-KIMIK2080 CBGUSER 000289439 EM64L-G09RevD.01 13-Apr-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 340.06479999999976 0 1 AuxInfo=1/0/N:13,21,18,12,11,20,15,14,10,19,17,16,9,8,1,6,7,4,5,3,2/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:30BrOOO1O1N2NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s4s5;s2;s3s8;;s8s10;s9;s10s12;s2s3;s6s10;s6;s1s16;s16;s7;s17s19;s18s19;s11;s12;s13;s14;s14;s15;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25414.inp" -scrdir="/scratch/" chk=000289439.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 000289439 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 79 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 5 6 6 7 8 8 9 10 10 10 11 12 12 13 14 14 15 16 16 17 18 18 19 19 20 21 17 8 14 9 14 7 7 15 16 19 9 11 12 11 13 15 22 13 23 24 25 26 27 17 18 20 21 28 20 21 29 30 1.8884 1.3891 1.4648 1.3836 1.4694 1.2208 1.2199 1.293 1.4104 1.4749 1.4288 1.3745 1.3783 1.422 1.4 1.4802 1.0922 1.4117 1.0867 1.091 1.0981 1.0981 1.1051 1.4173 1.4044 1.3828 1.3943 1.0895 1.4103 1.4054 1.0977 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 15 4 4 5 2 2 9 3 3 8 11 11 13 8 8 10 9 9 13 10 10 12 2 2 2 3 3 25 6 6 10 6 6 17 1 1 16 16 16 21 7 7 20 17 17 19 18 18 19 2 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 14 16 5 19 19 9 11 11 8 12 12 13 15 15 10 22 22 13 23 23 12 24 24 3 25 26 25 26 26 10 27 27 17 18 18 16 20 20 21 28 28 20 21 21 19 29 29 19 30 30 106.058 106.0841 125.7868 124.8545 117.4836 117.6617 109.8533 127.8893 122.2574 110.0019 128.0031 121.9949 121.5737 120.0386 118.3866 116.0142 122.7576 121.228 116.1577 122.1923 121.6499 122.0016 120.1056 117.8926 108.0021 108.0016 107.9976 107.7679 107.7572 117.0147 119.7222 125.1616 115.1049 113.9841 125.4851 120.1005 113.3091 125.1947 121.4912 118.9656 120.4439 120.5801 119.054 119.3206 121.625 117.7144 122.0257 120.2599 120.1008 120.5255 119.3733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 8 14 14 9 9 9 16 16 15 15 4 4 5 5 2 2 11 11 2 2 9 9 3 3 8 8 13 13 15 15 11 11 15 15 11 11 13 13 9 9 23 23 6 6 18 18 6 6 17 17 1 1 16 16 16 16 28 28 7 7 21 21 7 7 20 20 2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 8 8 14 14 14 9 9 14 14 14 15 15 16 16 19 19 19 19 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 9 11 3 25 26 8 12 2 25 26 10 27 17 18 20 21 20 21 3 12 3 12 10 22 10 22 13 23 13 23 8 22 8 22 12 24 12 24 6 27 6 27 10 24 10 24 1 20 1 20 21 28 21 28 19 29 19 29 19 30 19 30 17 29 17 29 18 30 18 30 -0.1612 179.8754 0.2169 -116.0774 116.4965 0.0941 -179.9951 -0.1916 116.2549 -116.6276 179.76 1.0463 -110.7799 76.7898 179.9868 -0.2082 0.1436 179.9486 0.0434 -179.8736 -179.9908 0.0922 179.847 -0.3218 -0.1122 179.7189 -179.807 0.1303 0.0941 -179.9685 -0.0514 -179.8854 -179.6594 0.5067 0.2453 -179.9238 179.8595 -0.3096 -13.6288 165.2099 166.7509 -14.4104 -0.258 179.9075 179.8043 -0.0302 6.4709 -172.7542 179.3488 0.1237 171.7702 -7.0642 -0.2329 -179.0674 -179.3654 0.5824 -0.2363 179.7116 0.4641 -179.7362 179.2969 -0.9034 -179.7262 0.325 0.4735 -179.4753 179.6026 -0.1995 -0.5976 179.6004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 180 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 30 30 30 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= 10296 NPrTT= 53428 LenC2= 8295 LenP2D= 27015. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 229 RedAO= T EigKep= 4.64D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00570 0.00698 0.00735 0.00991 0.01611 0.01681 0.01805 0.01933 0.01946 0.02003 0.02015 0.02021 0.02036 0.02067 0.02075 0.02103 0.02117 0.02127 0.02160 0.02183 0.02196 0.02238 0.03289 0.04669 0.07371 0.09636 0.09881 0.11497 0.11776 0.15180 0.15738 0.15975 0.15994 0.16000 0.16003 0.16022 0.18579 0.19030 0.21607 0.22303 0.22513 0.22583 0.23535 0.23915 0.24277 0.24628 0.24885 0.24969 0.24999 0.25013 0.25253 0.26129 0.28347 0.32013 0.33174 0.33479 0.33877 0.33918 0.33950 0.34101 0.34556 0.34665 0.34797 0.34881 0.35201 0.35438 0.37969 0.40487 0.41104 0.42009 0.42628 0.43130 0.44539 0.44860 0.45333 0.45788 0.46648 0.47861 0.48050 0.49236 0.50386 0.67716 0.76262 0.95239 RFO step: Lambda=-7.53268838D-08. 1 2 0.00106549 0.00000080 0.00000057 0.00000018 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 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 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 3.68539 2.67337 2.80533 2.65663 2.82358 2.44539 2.44413 2.47868 2.63987 2.78803 2.68169 2.62249 2.64261 2.70972 2.69037 2.76599 2.06448 2.67733 2.06393 2.07116 2.08386 2.08413 2.09797 2.70505 2.70499 2.64579 2.64981 2.06938 2.67377 2.66941 2.06457 2.06508 1.84986 1.84646 2.15784 2.16363 2.05758 2.06197 1.92182 2.22836 2.13301 1.93123 2.22150 2.13045 2.10706 2.10099 2.07513 2.03742 2.15182 2.09393 2.03409 2.11887 2.13023 2.12434 2.08026 2.07858 1.87536 1.90763 1.90759 1.89760 1.89698 1.97602 2.13599 2.11944 2.02742 2.10075 2.12721 2.05178 2.07925 2.07846 2.12517 2.12215 2.06550 2.09494 2.07279 2.08458 2.12581 2.06962 2.12890 2.08467 2.07182 2.12739 2.08397 0.00671 -3.13227 -0.00963 -2.06588 2.04587 -0.00506 3.13293 0.00902 2.07178 -2.05335 -3.02133 0.14931 -2.39313 0.83970 3.14049 -0.00447 0.00025 3.13848 -0.00104 -3.13925 3.13810 -0.00010 3.14015 0.00469 0.00146 -3.13401 -3.13734 0.00176 0.00027 3.13937 -0.00304 3.13264 3.13773 -0.00977 0.00337 -3.13685 -3.13741 0.00555 0.00787 3.12184 -3.13453 -0.02056 -0.00189 3.13833 -3.14097 -0.00075 0.10691 -3.06113 -3.12206 -0.00691 3.05497 -0.04962 0.00216 -3.10243 3.12244 -0.01818 0.00728 -3.13334 0.00197 -3.13597 3.10595 -0.03199 3.13524 -0.00729 -0.00290 3.13775 -3.13977 -0.00174 -0.00165 3.13638 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00002 0.00007 -0.00002 0.00000 0.00000 0.00001 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0.00008 0.00000 -0.00002 0.00006 0.00004 0.00006 0.00007 -0.00001 0.00000 -0.00009 -0.00002 -0.00005 0.00001 0.00000 -0.00001 0.00012 0.00011 -0.00002 0.00007 -0.00014 -0.00004 0.00018 0.00042 0.00029 0.00053 0.00005 -0.00004 -0.00002 -0.00011 -0.00017 -0.00009 -0.00020 -0.00012 0.00005 0.00007 0.00007 0.00009 0.00014 0.00014 0.00005 0.00005 0.00005 -0.00003 0.00003 -0.00005 0.00005 0.00005 0.00007 0.00007 -0.00010 -0.00003 -0.00012 -0.00005 -0.00001 0.00005 -0.00002 0.00002 0.00003 -0.00002 -0.00003 0.00005 0.00021 0.00001 0.00005 0.00001 0.00004 0.00000 0.00004 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00006 0.00002 -0.00003 -0.00015 0.00006 0.00006 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00029 0.00016 -0.00008 -0.00007 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00003 0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00004 0.00001 -0.00008 0.00008 0.00001 -0.00006 0.00002 0.00006 -0.00003 0.00001 0.00002 -0.00006 0.00000 0.00006 0.00000 -0.00006 0.00005 -0.00006 0.00001 0.00005 -0.00001 0.00000 0.00001 0.00114 0.00080 -0.00173 -0.00173 -0.00176 -0.00102 -0.00066 0.00169 0.00168 0.00168 0.00000 -0.00006 0.00047 0.00029 0.00019 0.00024 -0.00003 0.00002 -0.00007 -0.00041 0.00025 -0.00009 0.00036 0.00041 -0.00002 0.00003 -0.00034 -0.00031 0.00006 0.00009 0.00017 0.00012 0.00000 -0.00005 -0.00021 -0.00019 -0.00005 -0.00002 0.00021 0.00027 0.00005 0.00011 0.00009 0.00007 0.00006 0.00004 -0.00019 -0.00014 -0.00001 0.00004 0.00022 0.00020 0.00005 0.00003 0.00002 0.00004 -0.00003 -0.00001 -0.00013 0.00007 -0.00011 0.00009 -0.00001 -0.00003 -0.00006 -0.00008 0.00009 -0.00011 0.00014 -0.00006 0.00007 0.00010 -0.00006 0.00006 0.00001 -0.00001 -0.00002 0.00011 0.00032 0.00021 -0.00005 -0.00002 0.00001 0.00001 0.00003 -0.00005 0.00000 -0.00002 -0.00001 0.00000 -0.00006 0.00005 -0.00003 -0.00023 0.00001 0.00013 0.00004 0.00000 -0.00009 -0.00004 -0.00002 -0.00002 -0.00002 -0.00003 -0.00048 0.00012 -0.00008 -0.00004 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00001 0.00003 -0.00002 -0.00002 0.00006 -0.00004 -0.00003 -0.00001 0.00004 0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00001 -0.00002 -0.00005 0.00006 -0.00006 0.00001 0.00005 0.00005 -0.00008 0.00004 0.00011 -0.00017 0.00006 0.00000 0.00000 0.00000 -0.00009 -0.00011 0.00020 -0.00017 0.00009 0.00008 -0.00014 -0.00004 0.00018 0.00145 0.00105 -0.00223 -0.00220 -0.00227 -0.00133 -0.00094 0.00218 0.00216 0.00219 -0.00020 -0.00051 0.00099 0.00083 -0.00011 -0.00008 0.00007 0.00010 -0.00007 -0.00044 0.00031 -0.00006 0.00042 0.00049 -0.00003 0.00004 -0.00043 -0.00033 0.00000 0.00010 0.00017 0.00011 0.00012 0.00006 -0.00023 -0.00012 -0.00019 -0.00007 0.00039 0.00068 0.00034 0.00063 0.00014 0.00002 0.00004 -0.00008 -0.00036 -0.00023 -0.00021 -0.00008 0.00027 0.00027 0.00011 0.00012 0.00015 0.00018 0.00002 0.00004 -0.00008 0.00004 -0.00008 0.00004 0.00004 0.00002 0.00001 -0.00001 -0.00001 -0.00014 0.00002 -0.00011 3.68546 2.67347 2.80527 2.65669 2.82359 2.44538 2.44411 2.47880 2.64019 2.78824 2.68164 2.62248 2.64262 2.70973 2.69040 2.76594 2.06448 2.67731 2.06392 2.07116 2.08380 2.08418 2.09794 2.70482 2.70499 2.64591 2.64986 2.06938 2.67368 2.66937 2.06455 2.06505 1.84984 1.84643 2.15736 2.16375 2.05750 2.06193 1.92181 2.22835 2.13302 1.93124 2.22147 2.13047 2.10706 2.10102 2.07510 2.03740 2.15188 2.09389 2.03405 2.11886 2.13027 2.12436 2.08023 2.07860 1.87538 1.90761 1.90760 1.89758 1.89693 1.97608 2.13593 2.11945 2.02748 2.10080 2.12714 2.05182 2.07936 2.07830 2.12523 2.12215 2.06550 2.09494 2.07270 2.08447 2.12601 2.06945 2.12898 2.08475 2.07168 2.12734 2.08415 0.00816 -3.13123 -0.01185 -2.06808 2.04360 -0.00639 3.13198 0.01120 2.07394 -2.05117 -3.02153 0.14881 -2.39213 0.84053 3.14037 -0.00456 0.00032 3.13858 -0.00111 -3.13969 3.13841 -0.00016 3.14057 0.00517 0.00143 -3.13397 -3.13777 0.00143 0.00027 3.13947 -0.00287 3.13275 3.13785 -0.00971 0.00313 -3.13697 -3.13760 0.00549 0.00826 3.12252 -3.13419 -0.01993 -0.00175 3.13836 -3.14093 -0.00083 0.10655 -3.06136 -3.12227 -0.00700 3.05524 -0.04935 0.00228 -3.10231 3.12260 -0.01801 0.00730 -3.13330 0.00188 -3.13593 3.10586 -0.03195 3.13528 -0.00727 -0.00289 3.13774 -3.13978 -0.00187 -0.00163 3.13628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000015 0.004082 0.001065 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.897571e-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 1 2 2 3 3 4 5 6 6 7 8 8 9 10 10 10 11 12 12 13 14 14 15 16 16 17 18 18 19 19 20 21 17 8 14 9 14 7 7 15 16 19 9 11 12 11 13 15 22 13 23 24 25 26 27 17 18 20 21 28 20 21 29 30 1.9502 1.4147 1.4845 1.4058 1.4942 1.294 1.2934 1.3117 1.397 1.4754 1.4191 1.3878 1.3984 1.4339 1.4237 1.4637 1.0925 1.4168 1.0922 1.096 1.1027 1.1029 1.1102 1.4315 1.4314 1.4001 1.4022 1.0951 1.4149 1.4126 1.0925 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 8 9 15 4 4 5 2 2 9 3 3 8 11 11 13 8 8 10 9 9 13 10 10 12 2 2 2 3 3 25 6 6 10 6 6 17 1 1 16 16 16 21 7 7 20 17 17 19 18 18 19 2 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 14 16 5 19 19 9 11 11 8 12 12 13 15 15 10 22 22 13 23 23 12 24 24 3 25 26 25 26 26 10 27 27 17 18 18 16 20 20 21 28 28 20 21 21 19 29 29 19 30 30 105.9891 105.7942 123.635 123.967 117.8906 118.1424 110.1121 127.6754 122.2123 110.6515 127.2826 122.0655 120.7259 120.378 118.896 116.7356 123.2901 119.9733 116.5445 121.402 122.0533 121.7159 119.1902 119.0938 107.4499 109.2993 109.297 108.7245 108.6887 113.2176 122.3831 121.4348 116.1628 120.3642 121.8804 117.5583 119.1324 119.0872 121.7633 121.5903 118.3443 120.0315 118.7621 119.4379 121.7997 118.5804 121.9768 119.4428 118.7066 121.8903 119.4027 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 8 8 8 14 14 9 9 9 16 16 15 15 4 4 5 5 2 2 11 11 2 2 9 9 3 3 8 8 13 13 15 15 11 11 15 15 11 11 13 13 9 9 23 23 6 6 18 18 6 6 17 17 1 1 16 16 16 16 28 28 7 7 21 21 7 7 20 2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 8 8 14 14 14 9 9 14 14 14 15 15 16 16 19 19 19 19 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 9 11 3 25 26 8 12 2 25 26 10 27 17 18 20 21 20 21 3 12 3 12 10 22 10 22 13 23 13 23 8 22 8 22 12 24 12 24 6 27 6 27 10 24 10 24 1 20 1 20 21 28 21 28 19 29 19 29 19 30 19 30 17 29 17 29 18 30 18 0.3843 -179.4659 -0.5516 -118.3663 117.2195 -0.2898 179.5035 0.5169 118.7041 -117.6484 -173.1097 8.5551 -137.1161 48.1111 179.9366 -0.2564 0.0144 179.8214 -0.0598 -179.8657 179.8001 -0.0058 179.9176 0.2685 0.0838 -179.5653 -179.7566 0.1008 0.0152 179.8726 -0.1741 179.4873 179.7787 -0.5599 0.193 -179.7283 -179.7605 0.3182 0.4509 178.8683 -179.5954 -1.178 -0.1081 179.8133 -179.9645 -0.0432 6.1253 -175.3899 -178.8809 -0.3961 175.037 -2.8432 0.124 -177.7561 178.9028 -1.0419 0.4173 -179.5274 0.1127 -179.678 177.9577 -1.833 179.6359 -0.4179 -0.1663 179.7798 -179.8955 -0.0995 -0.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.06479999999976 AuxInfo=1/0/N:13,21,18,12,11,20,15,14,10,19,17,16,9,8,1,6,7,4,5,3,2/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:30BrOOO1O1N2NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s4s5;s2;s3s8;;s8s10;s9;s10s12;s2s3;s6s10;s6;s1s16;s16;s7;s17s19;s18s19;s11;s12;s13;s14;s14;s15;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.109701 0.000000 7.566902 2.373848 0.000000 6.465056 11.405770 12.651135 0.000000 5.482925 11.100345 12.530487 2.163492 0.000000 2.778971 5.251128 6.338087 6.329056 6.289827 0.000000 5.400140 10.652183 11.980783 1.220832 1.219865 5.651422 0.000000 5.415050 1.389072 2.304004 10.509317 10.313504 4.213178 9.795346 0.000000 6.430472 2.306318 1.383646 11.338191 11.259566 5.036805 10.682553 1.428812 0.000000 4.244402 3.710308 4.128926 8.628260 8.606722 2.400104 7.985404 2.371882 2.761675 0.000000 4.212135 2.482759 3.607122 9.143575 8.952990 2.848789 8.423186 1.374545 2.455059 1.421954 0.000000 6.484202 3.612337 2.482433 10.961855 11.016997 4.847438 10.374703 2.455197 1.378276 2.459210 2.892720 0.000000 5.458538 4.130290 3.700549 9.604513 9.701100 3.638265 9.033952 2.758205 2.368107 1.400048 2.463095 1.411670 0.000000 7.421054 1.464794 1.469401 12.721385 12.471774 6.471182 11.995108 2.280523 2.280388 4.591251 3.629519 3.633986 4.587383 0.000000 3.476610 4.987017 5.608905 7.209108 7.243885 1.293001 6.583943 3.739373 4.240853 1.480164 2.513965 3.792058 2.474155 6.007140 0.000000 2.773571 6.607670 7.746244 4.932355 4.945581 1.410385 4.254206 5.615742 6.435738 3.746239 4.245785 6.162506 4.872146 7.864303 2.407042 0.000000 1.888352 7.095400 8.434948 4.697972 4.110297 2.371296 3.740137 6.237003 7.174021 4.587192 4.881331 7.014734 5.776627 8.420406 3.355989 1.417313 0.000000 4.114389 7.621332 8.632071 4.123852 4.733795 2.502242 3.768651 6.594905 7.309894 4.635146 5.266991 6.913983 5.591125 8.828777 3.278796 1.404417 2.444934 0.000000 4.191852 9.226591 10.510149 2.308206 2.309557 4.177656 1.474928 8.336458 9.208979 6.513469 6.963084 8.910339 7.580306 10.550247 5.121917 2.779320 2.390606 2.425832 0.000000 2.913399 8.426980 9.814901 3.574833 2.730411 3.664073 2.486923 7.606269 8.552579 5.939606 6.249624 8.363041 7.091073 9.775188 4.642646 2.443022 1.382779 2.844199 1.410324 0.000000 4.670536 8.877615 9.988806 2.730255 3.573028 3.739075 2.486081 7.904353 8.669406 5.974543 6.554982 8.280081 6.939855 10.133504 4.580216 2.411041 2.790477 1.394307 1.405373 2.458185 0.000000 3.588307 2.824228 4.473115 8.600152 8.293769 2.568433 7.828539 2.169582 3.459206 2.196673 1.092246 3.984913 3.453779 4.194453 2.751204 3.841241 4.302561 4.939294 6.405208 5.625016 6.124640 0.000000 7.449664 4.468349 2.814318 11.755731 11.881355 5.795963 11.212558 3.451100 2.162504 3.446920 3.979403 1.086685 2.187145 4.189396 4.661037 7.055838 7.940830 7.723257 9.762918 9.265836 9.081858 5.071588 0.000000 5.837000 5.219987 4.610969 9.436170 9.656429 3.946041 8.941025 3.849119 3.353348 2.163927 3.448309 2.150333 1.090955 5.616743 2.675088 4.974377 5.937378 5.523063 7.532088 7.164444 6.822793 4.351497 2.492558 0.000000 8.169190 2.084636 2.085623 13.173127 13.032008 7.025477 12.505299 2.981160 2.979566 5.241868 4.265078 4.268056 5.237845 1.098123 6.632525 8.403669 9.042136 9.266521 11.068990 10.375202 10.575109 4.756063 4.749534 6.246314 0.000000 7.687532 2.084534 2.085435 13.334584 12.929494 7.096458 12.538628 2.984133 2.982123 5.245445 4.268982 4.270551 5.239976 1.098056 6.634445 8.469092 8.882719 9.531709 11.109782 10.228850 10.803096 4.761549 4.751778 6.248015 1.872697 0.000000 3.994448 5.873017 6.170348 7.146436 7.279683 2.130441 6.588210 4.553780 4.788973 2.190906 3.461023 4.046310 2.639553 6.760588 1.105080 2.764709 3.690078 3.391628 5.188697 4.832070 4.600325 3.820069 4.726465 2.380521 7.421648 7.358913 0.000000 4.940027 7.566273 8.384892 4.791742 5.697087 2.785980 4.647011 6.492633 7.075884 4.520633 5.252991 6.599560 5.313214 8.678176 3.298028 2.170238 3.435573 1.089483 3.417492 3.933576 2.162568 5.078710 7.338737 5.178827 9.033675 9.469795 3.356942 0.000000 3.114099 8.981415 10.462891 3.912239 2.427676 4.542531 2.701381 8.247782 9.242086 6.719197 6.927807 9.117165 7.886932 10.347461 5.496030 3.448815 2.174109 3.941666 2.180386 1.097663 3.448482 6.243324 10.031682 7.995348 10.989411 10.710235 5.691588 5.031041 0.000000 5.768042 9.727867 10.760350 2.411616 3.896526 4.656789 2.686333 8.738769 9.442810 6.783069 7.418877 8.992741 7.655449 10.949792 5.411057 3.413927 3.887827 2.168824 2.166417 3.443069 1.097694 7.033440 9.740389 7.458212 11.331779 11.673713 5.349296 2.506172 4.340000 0.000000 0.6869551 0.0968943 0.0893963 -14.03057 -10.03571 -9.99410 -9.98977 -9.97690 -9.97614 -9.97423 -9.96914 -9.94299 -9.93880 -9.93713 -9.93662 -9.93323 -9.93212 -9.92819 -1.16937 -1.06826 -0.99893 -0.98122 -0.89672 -0.83058 -0.81411 -0.78488 -0.74741 -0.72558 -0.71448 -0.69938 -0.67004 -0.64227 -0.59996 -0.58910 -0.58440 -0.56032 -0.53216 -0.50815 -0.49973 -0.49904 -0.49257 -0.49046 -0.47777 -0.46719 -0.46165 -0.43547 -0.42290 -0.42094 -0.41152 -0.40442 -0.39828 -0.39067 -0.38654 -0.37625 -0.35989 -0.35369 -0.34544 -0.34082 -0.33201 -0.33119 -0.30258 -0.29203 -0.28628 -0.27255 -0.26168 -0.25635 -0.24235 -0.24101 -0.23888 -0.21592 -0.20414 -0.11945 -0.09928 -0.06573 -0.05376 -0.04134 -0.03821 -0.01481 0.01764 0.03712 0.04065 0.04435 0.05225 0.06567 0.08087 0.08191 0.08651 0.09112 0.10285 0.11372 0.12127 0.12567 0.13891 0.14446 0.15847 0.16421 0.16870 0.17035 0.18754 0.19179 0.19688 0.20110 0.21445 0.21960 0.22628 0.23174 0.24568 0.25527 0.25956 0.26687 0.26829 0.27510 0.28265 0.29180 0.30692 0.30777 0.31634 0.32238 0.32717 0.33024 0.33656 0.34327 0.34653 0.35173 0.35789 0.36182 0.36952 0.37693 0.37968 0.38389 0.39040 0.39535 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11.168374 4.909286 10.334428 2.465040 1.398409 2.480908 2.901266 0.000000 6.313548 4.184277 3.742380 9.432424 9.816285 3.699724 8.965405 2.785693 2.394501 1.423682 2.483766 1.416784 0.000000 8.269335 1.484517 1.494174 12.870022 12.860050 6.568856 12.210906 2.315622 2.313520 4.660582 3.676462 3.684830 4.652185 0.000000 4.191028 5.021037 5.645691 7.141132 7.367886 1.311663 6.563138 3.753930 4.253563 1.463701 2.514227 3.801801 2.486606 6.058282 0.000000 2.927552 6.686842 7.808445 5.046452 5.042836 1.396959 4.305969 5.667219 6.465899 3.737439 4.283875 6.171543 4.872234 7.954529 2.387849 0.000000 1.950226 7.424273 8.764485 4.793893 4.167375 2.454018 3.764882 6.548318 7.469300 4.834724 5.174151 7.285897 6.031249 8.767973 3.577793 1.431452 0.000000 4.253906 7.581855 8.497422 4.177627 4.798201 2.472378 3.771859 6.487367 7.133105 4.408221 5.156283 6.668787 5.322009 8.772190 3.031323 1.431418 2.448257 0.000000 4.222975 9.441660 10.622066 2.374322 2.376884 4.225030 1.475360 8.477719 9.272823 6.521117 7.094273 8.891390 7.534704 10.748447 5.107098 2.830628 2.420242 2.421663 0.000000 2.901455 8.786699 10.129080 3.648246 2.768016 3.740824 2.487473 7.915898 8.818887 6.133728 6.534656 8.572606 7.269928 10.141125 4.795955 2.473729 1.400089 2.831827 1.414900 0.000000 4.779247 8.921840 9.898225 2.776305 3.653304 3.753500 2.494125 7.865983 8.534966 5.802032 6.521139 8.052053 6.690154 10.145593 4.401353 2.473470 2.829208 1.402221 1.412590 2.470579 0.000000 4.311944 2.859509 4.510048 8.803398 8.637841 2.586668 8.047272 2.187167 3.463683 2.194290 1.092476 3.993524 3.469607 4.245244 2.738280 3.885615 4.584447 4.898829 6.601542 5.933620 6.181942 0.000000 8.343557 4.499128 2.825208 11.547319 12.005976 5.870976 11.135732 3.458390 2.177154 3.478501 3.993354 1.092182 2.200581 4.224801 4.686171 7.071515 8.214869 7.465262 9.718007 9.466434 8.820329 5.085664 0.000000 6.640466 5.279545 4.663996 9.144460 9.676378 3.995246 8.770930 3.881522 3.392232 2.179477 3.469060 2.172231 1.096008 5.690458 2.685214 4.946820 6.147237 5.189906 7.398988 7.273726 6.480243 4.363916 2.529540 0.000000 9.014258 2.121766 2.122838 13.345333 13.426639 7.195936 12.740173 3.047815 3.042077 5.349507 4.348480 4.351162 5.339222 1.102732 6.722550 8.552400 9.414062 9.278103 11.295563 10.756155 10.636636 4.844843 4.813764 6.357810 0.000000 8.554453 2.121844 2.122486 13.558539 13.402834 7.180171 12.828766 3.039667 3.034276 5.334905 4.336261 4.339460 5.324155 1.102875 6.707713 8.566769 9.263564 9.492040 11.365445 10.653637 10.855703 4.830963 4.802632 6.340801 1.841533 0.000000 4.764019 5.938269 6.230967 6.874132 7.302424 2.114687 6.418329 4.594860 4.826471 2.192705 3.487357 4.068900 2.653069 6.841269 1.110198 2.677747 3.896069 2.931471 5.033788 4.928866 4.203692 3.834165 4.762945 2.375882 7.512433 7.491830 0.000000 5.103820 7.336619 8.031744 4.843549 5.773299 2.698829 4.659086 6.180153 6.678204 4.075190 4.946146 6.120945 4.806110 8.420108 2.847502 2.176358 3.437215 1.095069 3.419366 3.926428 2.168499 4.871798 6.846921 4.607436 8.861663 9.219498 2.619318 0.000000 3.028351 9.465684 10.914364 3.968843 2.420011 4.635668 2.683723 8.677793 9.636475 7.013898 7.317442 9.451416 8.177972 10.847983 5.727051 3.472859 2.184942 3.923955 2.171464 1.092525 3.449786 6.644567 10.360437 8.211918 11.488196 11.288937 5.896456 5.018617 0.000000 5.871578 9.683374 10.535970 2.434285 3.978844 4.653533 2.694835 8.597016 9.177068 6.500515 7.295529 8.611951 7.259602 10.854146 5.142345 3.472708 3.921592 2.186199 2.169173 3.450117 1.092791 7.029012 9.308074 6.951614 11.289485 11.620879 4.814125 2.527851 4.334322 0.000000 0.5445041 0.0931327 0.0827054 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= 216 216 216 216 216 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 10296 NPrTT= 53428 LenC2= 8247 LenP2D= 26779. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 229 RedAO= T EigKep= 4.63D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 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= 214 214 214 214 214 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -960.972943690698 -961.104203269932 -0.131259579234 -961.287265746187 -0.183062476254 -961.275445476724 0.011820269463 -961.317144117701 -0.041698640977 -961.333017387961 -0.015873270260 -961.334682538140 -0.001665150178 -961.335378918756 -0.000696380617 -961.335446054261 -0.000067135504 -961.335453279859 -0.000007225598 -961.335453515257 -0.000000235398 -961.335453583493 -0.000000068237 -961.335453589021 -0.000000005528 -961.335453589477 -0.000000000456 -961.335453589532 -0.000000000055 -961.335453589530 0.000000000002 -961.335453590 16 9.492825707456e+02 -5.114846708081e+03 1.766732413827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=353041346. IVT= 178681 IEndB= 178681 NGot= 402653184 MDV= 55695224 LenX= 55695224 LenY= 55642342 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.09633173e+00 -6.93540088e-01 -6.35043016e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.004079821 0.032968283 -0.000777647 -0.002425414 0.007599926 0.012066080 0.013720459 -0.003791886 -0.006477088 -0.049402227 -0.083922553 0.004288911 -0.037795766 0.091100142 0.002625117 -0.015749367 -0.014289003 0.003153712 0.072044720 -0.005737060 -0.005530025 0.003387531 -0.007722724 -0.011925180 -0.011073757 0.005814299 0.010059126 -0.020174458 0.000556629 -0.001604084 -0.005201506 0.002217811 0.005816466 -0.001068865 -0.005330250 -0.007914164 0.004975411 -0.004557777 -0.011188437 0.006178391 0.002955662 0.004624057 0.022453977 -0.005266686 -0.000503505 0.021952483 0.006600411 0.000963594 -0.003090402 -0.012446816 0.001597644 0.002404230 -0.004750222 -0.000582933 0.010116017 -0.000905169 -0.000358670 -0.011715985 0.011266947 0.000113795 -0.012344984 -0.010316922 0.000130409 -0.001116058 -0.000646626 -0.000951796 0.002819441 -0.001365854 -0.002092637 -0.003106812 -0.000987370 -0.002268294 0.006015563 0.003204266 0.003018214 0.006050758 0.001134279 0.004289347 -0.005094478 -0.001400824 -0.000094566 0.002239074 -0.001908775 0.000043821 0.000344609 -0.003199090 -0.000259781 0.000577598 0.003126951 -0.000261485 0.091100142 0.018218046 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -961.363228966426 -961.363253843934 -0.000024877508 -961.363252508937 0.000001334998 -961.363253995236 -0.000001486299 -961.363254098700 -0.000000103464 -961.363254168410 -0.000000069710 -961.363254181999 -0.000000013589 -961.363254182592 -0.000000000593 -961.363254182593 -0.000000000002 -961.363254182609 -0.000000000015 -961.363254183 10 9.482102585609e+02 -5.068194334147e+03 1.744068338486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=353041346. IVT= 178681 IEndB= 178681 NGot= 402653184 MDV= 55695224 LenX= 55695224 LenY= 55642342 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= 26335 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 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 -18.840743 -18.834268 -18.796342 -18.796246 -14.208044 -14.032064 -10.040726 -10.002559 -9.997288 -9.984714 -9.984044 -9.980391 -9.979226 -9.947188 -9.947148 -9.944587 -9.943281 -9.943264 -9.942830 -9.937277 -1.104976 -1.056483 -0.973382 -0.949559 -0.894542 -0.827142 -0.814825 -0.774672 -0.746496 -0.725513 -0.715987 -0.698973 -0.670718 -0.644695 -0.604717 -0.592299 -0.586370 -0.562680 -0.534420 -0.509009 -0.499442 -0.489335 -0.485234 -0.479669 -0.467257 -0.465731 -0.462352 -0.429361 -0.424139 -0.423743 -0.414648 -0.405547 -0.398808 -0.390616 -0.387312 -0.379780 -0.366161 -0.350667 -0.343247 -0.341813 -0.337046 -0.335689 -0.301456 -0.295691 -0.276065 -0.264925 -0.263083 -0.253653 -0.245189 -0.243236 -0.235080 -0.221373 -0.210173 -0.138866 -0.109831 -0.071637 -0.062237 -0.056531 -0.044390 -0.015326 0.002213 0.028091 0.042334 0.045149 0.051655 0.054698 0.068307 0.075202 0.081782 0.083660 0.089815 0.102431 0.111436 0.120738 0.132868 0.140332 0.151625 0.157109 0.158851 0.161645 0.173085 0.177642 0.186417 0.195021 0.202172 0.210455 0.213617 0.218560 0.225536 0.247496 0.251199 0.257426 0.261301 0.271692 0.278364 0.287228 0.296569 0.305980 0.313370 0.316450 0.322811 0.325337 0.328740 0.333223 0.340493 0.344591 0.349569 0.357489 0.361819 0.366694 0.371284 0.378965 0.383494 0.383914 0.388451 0.394068 0.397631 0.412040 0.414129 0.419716 0.426832 0.436899 0.439828 0.449759 0.464062 0.473592 0.474816 0.486465 0.501587 0.508024 0.523926 0.528179 0.542608 0.545375 0.565116 0.578078 0.584697 0.592954 0.600724 0.613438 0.627857 0.632577 0.667002 0.676148 0.676417 0.689255 0.698944 0.727828 0.730467 0.738644 0.746851 0.766857 0.790166 0.795675 0.808623 0.821535 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|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 1.21474 0.79118 1.30508 0.99343 1.35542 0.46331 0.22782 0.54481 0.02347 0.01658 0.02019 1.13241 0.85925 0.95485 0.90865 0.95215 1.26342 1.19091 0.16513 0.43444 0.39587 1.13242 0.85924 0.95588 0.90824 1.06995 1.21774 1.11649 0.29759 0.38700 0.30461 1.13276 0.85883 0.99086 0.92992 1.29131 0.94686 1.04772 0.41244 0.22756 0.37584 1.13276 0.85883 0.99106 0.92986 1.23778 1.00522 1.04280 0.38306 0.25758 0.37248 1.15960 0.83045 0.87101 0.75437 0.95719 0.98329 1.01919 -0.02544 0.24985 0.26263 1.15966 0.83047 0.89399 0.64482 1.00318 0.94206 0.96465 0.17587 0.05244 0.31313 1.17438 0.81390 0.77288 0.31420 0.93214 0.82973 0.80205 -0.08313 0.14380 0.08086 1.17441 0.81393 0.77765 0.31770 0.75123 0.87842 0.92345 0.00605 0.12881 0.04953 1.17434 0.81400 0.75481 0.42141 0.90225 0.83715 0.87318 -0.14029 0.02744 -0.16368 1.17430 0.81401 0.74632 0.58959 0.90876 0.83805 0.88825 0.11142 0.20551 0.19482 1.17431 0.81414 0.74649 0.54527 0.92259 0.83913 0.87645 0.06244 0.20062 0.15087 1.17439 0.81407 0.75220 0.56202 0.91464 0.81594 0.87454 0.09682 0.20271 0.16465 1.17463 0.81398 0.77891 0.62390 0.77533 0.90929 0.80609 0.05421 0.15887 0.10811 1.17447 0.81399 0.77269 0.55341 0.92437 0.77491 0.86590 0.04560 0.21603 0.24283 1.17439 0.81398 0.76906 0.35982 0.85921 0.92478 0.79220 -0.04470 -0.24836 0.17978 1.17449 0.81388 0.73587 0.78540 0.91595 0.79024 0.82804 0.10187 -0.03547 0.27897 1.17436 0.81406 0.75180 0.54308 0.92562 0.91333 0.78032 0.04361 0.09763 0.25909 1.17437 0.81401 0.76679 0.36200 0.77518 0.94822 0.85680 -0.06665 -0.24793 0.22239 1.17436 0.81399 0.75592 0.54671 0.92345 0.94428 0.75542 0.11156 0.11441 0.19595 1.17438 0.81404 0.75494 0.56343 0.92522 0.94676 0.74382 0.10853 0.13078 0.21178 0.50391 0.19585 0.50980 0.22996 0.51375 0.24820 0.51342 0.23988 0.51340 0.23982 0.51256 0.24923 0.51231 0.22873 0.50239 0.19270 0.50575 0.20552 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 Br O O O O N N C C C C C C C C C C C C C C H H H H H H H H H 0.043981 -0.257089 -0.249148 -0.214094 -0.211429 -0.062150 0.019731 0.219187 0.178819 0.499380 -0.471040 -0.332307 -0.371982 -0.203306 -0.384198 0.419832 -0.389232 -0.302904 0.394826 -0.336042 -0.373671 0.300239 0.260245 0.238049 0.246702 0.246779 0.238212 0.258967 0.304907 0.288734 0.00000 3.52931439e+00 -7.73734499e-01 -5.96090934e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.9706 -1.9666 -1.5151 9.3078 -153.9619 -127.1407 -126.0610 1.5321 6.3581 3.4327 -18.2407 8.5805 9.6601 1.5321 6.3581 3.4327 595.7068 -89.2960 -26.7770 27.8268 17.2361 21.0304 28.9307 -43.5928 -13.1257 8.9785 -14373.0348 -1397.7400 -519.2941 308.2266 704.1549 189.6562 -153.1584 101.6229 -148.5414 -2389.6730 -2076.5006 -328.3491 -13.6675 22.5495 13.8012 0 -961.3632542 4.897E-9 2.932E-5 -13.5614924,6.3794107,7.1820817,1.13906,4.7270676,2.5520999 C01 [X(C14H9Br1N2O4)] 3.5293144 -0.7737345 -0.5960909 @ 0.000007109 -0.000008967 -0.000002593 0.000026541 -0.000021432 0.000049799 0.000022287 -0.000033530 0.000019740 -0.000005197 -0.000026158 0.000002127 -0.000002896 0.000012082 0.000001372 0.000082512 0.000027315 0.000046378 0.000033605 0.000004721 -0.000000502 -0.000011473 0.000012797 -0.000040074 -0.000015860 0.000029116 -0.000008955 -0.000001221 0.000015705 0.000029722 -0.000010316 -0.000015133 0.000006098 -0.000004848 -0.000013319 -0.000018643 0.000018134 -0.000008820 -0.000004363 -0.000005435 0.000016790 0.000003607 -0.000016562 0.000000431 -0.000063670 -0.000116552 0.000107958 0.000004780 0.000080008 -0.000090349 -0.000020230 -0.000015510 -0.000058311 0.000006638 -0.000006528 0.000026274 0.000009732 -0.000053800 0.000005722 0.000004428 -0.000001528 -0.000010122 -0.000012727 0.000000567 0.000009194 -0.000004583 0.000004194 0.000004674 0.000001027 -0.000007251 -0.000005359 0.000002915 -0.000006009 0.000016671 -0.000015243 -0.000008627 0.000007253 -0.000017322 0.000002914 -0.000008072 0.000014135 0.000006952 0.000007537 0.000003785 0.000002836 -0.000001681 -0.000004031 0.000001951 -0.000002989 0.000006653 340.06479999999976 AuxInfo=1/0/N:13,21,18,12,11,20,15,14,10,19,17,16,9,8,1,6,7,4,5,3,2/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:30BrOOO1O1N2NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s4s5;s2;s3s8;;s8s10;s9;s10s12;s2s3;s6s10;s6;s1s16;s16;s7;s17s19;s18s19;s11;s12;s13;s14;s14;s15;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000289439 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H9BrN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.06479999999976 0 1 AuxInfo=1/0/N:13,21,18,12,11,20,15,14,10,19,17,16,9,8,1,6,7,4,5,3,2/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:30BrOOO1O1N2NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s4s5;s2;s3s8;;s8s10;s9;s10s12;s2s3;s6s10;s6;s1s16;s16;s7;s17s19;s18s19;s11;s12;s13;s14;s14;s15;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26085.inp" -scrdir="/scratch/" chk=000289439-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 000289439 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 79 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000139 0.000040 0.029385 0.008981 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.573448e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1414.5524765200 229 535 229 73 73 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 30 30 30 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 0 340.06479999999976 AuxInfo=1/0/N:13,21,18,12,11,20,15,14,10,19,17,16,9,8,1,6,7,4,5,3,2/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:30BrOOO1O1N2NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s4s5;s2;s3s8;;s8s10;s9;s10s12;s2s3;s6s10;s6;s1s16;s16;s7;s17s19;s18s19;s11;s12;s13;s14;s14;s15;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.908202 0.000000 8.462711 2.401387 0.000000 6.543427 11.599093 12.668396 0.000000 5.425954 11.496622 12.829738 2.284209 0.000000 3.130721 5.325964 6.427452 6.415877 6.404331 0.000000 5.381847 10.891943 12.092250 1.294044 1.293379 5.699950 0.000000 6.260712 1.414686 2.323222 10.600210 10.628294 4.276511 9.946937 0.000000 7.306765 2.322883 1.405827 11.306904 11.500664 5.099392 10.741545 1.419088 0.000000 5.059505 3.762581 4.182278 8.562363 8.768375 2.432976 7.986120 2.402598 2.790450 0.000000 5.030315 2.515363 3.639443 9.239492 9.242399 2.894246 8.564111 1.387764 2.457491 1.433924 0.000000 7.366503 3.650920 2.512687 10.809672 11.168375 4.909286 10.334428 2.465040 1.398409 2.480908 2.901267 0.000000 6.313548 4.184276 3.742379 9.432424 9.816285 3.699724 8.965406 2.785693 2.394500 1.423682 2.483766 1.416784 0.000000 8.269334 1.484517 1.494175 12.870022 12.860050 6.568856 12.210906 2.315622 2.313520 4.660582 3.676462 3.684830 4.652185 0.000000 4.191029 5.021037 5.645690 7.141132 7.367886 1.311664 6.563138 3.753930 4.253563 1.463701 2.514227 3.801801 2.486606 6.058282 0.000000 2.927552 6.686842 7.808444 5.046452 5.042837 1.396958 4.305970 5.667219 6.465898 3.737439 4.283875 6.171543 4.872234 7.954528 2.387849 0.000000 1.950226 7.424273 8.764485 4.793892 4.167376 2.454018 3.764882 6.548319 7.469300 4.834724 5.174151 7.285898 6.031249 8.767973 3.577793 1.431453 0.000000 4.253906 7.581855 8.497421 4.177627 4.798202 2.472378 3.771860 6.487367 7.133105 4.408221 5.156283 6.668787 5.322009 8.772190 3.031322 1.431418 2.448257 0.000000 4.222975 9.441659 10.622065 2.374322 2.376884 4.225030 1.475361 8.477719 9.272823 6.521117 7.094273 8.891390 7.534705 10.748447 5.107098 2.830628 2.420241 2.421663 0.000000 2.901454 8.786699 10.129080 3.648246 2.768017 3.740824 2.487473 7.915898 8.818887 6.133729 6.534656 8.572607 7.269928 10.141124 4.795955 2.473729 1.400089 2.831828 1.414901 0.000000 4.779247 8.921840 9.898225 2.776304 3.653304 3.753500 2.494125 7.865983 8.534966 5.802033 6.521139 8.052053 6.690155 10.145593 4.401353 2.473471 2.829208 1.402221 1.412589 2.470579 0.000000 4.311944 2.859510 4.510049 8.803397 8.637842 2.586668 8.047271 2.187168 3.463684 2.194290 1.092476 3.993525 3.469608 4.245244 2.738281 3.885614 4.584447 4.898829 6.601542 5.933620 6.181942 0.000000 8.343558 4.499129 2.825208 11.547319 12.005976 5.870976 11.135732 3.458391 2.177154 3.478501 3.993354 1.092182 2.200581 4.224802 4.686171 7.071515 8.214870 7.465262 9.718007 9.466434 8.820330 5.085665 0.000000 6.640466 5.279545 4.663995 9.144460 9.676378 3.995246 8.770931 3.881522 3.392232 2.179477 3.469060 2.172231 1.096009 5.690458 2.685214 4.946819 6.147237 5.189906 7.398988 7.273726 6.480243 4.363916 2.529540 0.000000 9.014258 2.121766 2.122838 13.345333 13.426639 7.195936 12.740173 3.047815 3.042077 5.349507 4.348480 4.351162 5.339222 1.102732 6.722550 8.552399 9.414062 9.278102 11.295563 10.756154 10.636636 4.844843 4.813764 6.357810 0.000000 8.554453 2.121844 2.122487 13.558539 13.402834 7.180171 12.828766 3.039667 3.034277 5.334905 4.336261 4.339461 5.324155 1.102875 6.707713 8.566769 9.263564 9.492039 11.365445 10.653637 10.855703 4.830963 4.802633 6.340801 1.841533 0.000000 4.764019 5.938269 6.230966 6.874132 7.302424 2.114687 6.418329 4.594860 4.826471 2.192705 3.487357 4.068901 2.653069 6.841269 1.110197 2.677747 3.896069 2.931471 5.033788 4.928867 4.203693 3.834165 4.762945 2.375882 7.512433 7.491830 0.000000 5.103820 7.336618 8.031743 4.843549 5.773300 2.698829 4.659086 6.180152 6.678203 4.075190 4.946146 6.120945 4.806110 8.420108 2.847501 2.176358 3.437215 1.095069 3.419366 3.926429 2.168500 4.871798 6.846921 4.607436 8.861663 9.219497 2.619318 0.000000 3.028350 9.465683 10.914363 3.968843 2.420012 4.635668 2.683723 8.677792 9.636474 7.013898 7.317441 9.451416 8.177972 10.847982 5.727051 3.472859 2.184941 3.923955 2.171464 1.092524 3.449785 6.644566 10.360437 8.211918 11.488195 11.288936 5.896455 5.018617 0.000000 5.871578 9.683374 10.535970 2.434285 3.978845 4.653533 2.694835 8.597016 9.177068 6.500516 7.295529 8.611951 7.259602 10.854146 5.142345 3.472708 3.921592 2.186199 2.169173 3.450117 1.092791 7.029012 9.308073 6.951613 11.289485 11.620879 4.814125 2.527852 4.334322 0.000000 C14H9BrN2O4 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 0 340.06479999999976 AuxInfo=1/0/N:13,21,18,12,11,20,15,14,10,19,17,16,9,8,1,6,7,4,5,3,2/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:30BrOOO1O1N2NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s4s5;s2;s3s8;;s8s10;s9;s10s12;s2s3;s6s10;s6;s1s16;s16;s7;s17s19;s18s19;s11;s12;s13;s14;s14;s15;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5445040 0.0931327 0.0827054 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= 10296 NPrTT= 53428 LenC2= 8247 LenP2D= 26779. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 229 RedAO= T EigKep= 4.63D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 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= 214 214 214 214 214 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -960.994935514185 -961.122867940490 -0.127932426305 -961.303144687018 -0.180276746528 -960.367946963339 0.935197723680 -961.254661933748 -0.886714970409 -961.352007112200 -0.097345178453 -961.359368061194 -0.007360948994 -961.362750229072 -0.003382167878 -961.363189321107 -0.000439092035 -961.363254157026 -0.000064835918 -961.363255782504 -0.000001625479 -961.363256199576 -0.000000417071 -961.363256234332 -0.000000034756 -961.363256238142 -0.000000003810 -961.363256238701 -0.000000000558 -961.363256238824 -0.000000000124 -961.363256238819 0.000000000005 -961.363256239 17 9.482101915827e+02 -5.068194052782e+03 1.744068128440e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=353041718. IVT= 179053 IEndB= 179053 NGot= 402653184 MDV= 55694852 LenX= 55694852 LenY= 55641970 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652651 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=352871927. 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 91 vectors produced by pass 0 Test12= 1.22D-14 1.08D-09 XBig12= 2.20D+03 3.40D+01. AX will form 91 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.22D-14 1.08D-09 XBig12= 7.25D+02 8.06D+00. 90 vectors produced by pass 2 Test12= 1.22D-14 1.08D-09 XBig12= 2.11D+00 3.20D-01. 90 vectors produced by pass 3 Test12= 1.22D-14 1.08D-09 XBig12= 3.39D-03 6.13D-03. 87 vectors produced by pass 4 Test12= 1.22D-14 1.08D-09 XBig12= 1.15D-06 1.26D-04. 22 vectors produced by pass 5 Test12= 1.22D-14 1.08D-09 XBig12= 1.30D-10 1.19D-06. 3 vectors produced by pass 6 Test12= 1.22D-14 1.08D-09 XBig12= 1.53D-14 8.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 473 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 478.410 -15.638 194.182 -9.101 -12.352 103.280 947.878 -13.725 456.226 -35.104 -35.017 187.006 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2014.400S 2018-04-13T13:29:14.000+02:00 -18.84075 -18.83428 -18.79635 -18.79624 -14.20805 -14.03206 -10.04073 -10.00256 -9.99729 -9.98471 -9.98405 -9.98039 -9.97923 -9.94719 -9.94715 -9.94459 -9.94329 -9.94326 -9.94283 -9.93727 -1.10498 -1.05649 -0.97338 -0.94956 -0.89454 -0.82714 -0.81482 -0.77467 -0.74650 -0.72551 -0.71599 -0.69897 -0.67072 -0.64470 -0.60472 -0.59230 -0.58637 -0.56268 -0.53442 -0.50901 -0.49944 -0.48934 -0.48524 -0.47967 -0.46726 -0.46573 -0.46235 -0.42936 -0.42414 -0.42374 -0.41465 -0.40555 -0.39881 -0.39062 -0.38731 -0.37978 -0.36616 -0.35067 -0.34325 -0.34182 -0.33705 -0.33569 -0.30146 -0.29569 -0.27607 -0.26493 -0.26308 -0.25365 -0.24519 -0.24323 -0.23508 -0.22137 -0.21018 -0.13887 -0.10983 -0.07164 -0.06224 -0.05654 -0.04439 -0.01533 0.00221 0.02808 0.04234 0.04518 0.05165 0.05470 0.06830 0.07520 0.08177 0.08366 0.08982 0.10243 0.11144 0.12073 0.13287 0.14033 0.15162 0.15711 0.15885 0.16163 0.17308 0.17764 0.18642 0.19502 0.20218 0.21039 0.21360 0.21853 0.22553 0.24748 0.25118 0.25742 0.26126 0.27167 0.27837 0.28721 0.29657 0.30598 0.31338 0.31643 0.32281 0.32532 0.32874 0.33321 0.34047 0.34456 0.34959 0.35747 0.36181 0.36669 0.37127 0.37897 0.38349 0.38391 0.38845 0.39407 0.39763 0.41203 0.41412 0.41971 0.42683 0.43689 0.43981 0.44980 0.46409 0.47358 0.47480 0.48643 0.50161 0.50801 0.52392 0.52818 0.54260 0.54537 0.56512 0.57809 0.58469 0.59295 0.60073 0.61344 0.62787 0.63262 0.66702 0.67615 0.67644 0.68926 0.69897 0.72783 0.73046 0.73865 0.74684 0.76686 0.79014 0.79567 0.80862 0.82153 0.86750 0.88568 0.89827 0.90530 0.90790 0.91505 0.93308 0.94355 0.96969 0.97779 1.00428 1.01222 1.02688 1.04771 1.05781 1.06819 1.08324 1.13476 1.14782 1.18114 1.19342 1.24701 1.28193 1.32397 1.37783 1.39743 1.41159 1.50862 1.54876 1.71631 1.73033 1.74688 7.84060 22.22701 22.29331 22.43013 22.47737 22.51024 22.53186 22.54743 22.55584 22.60679 22.63478 22.67430 22.68597 22.74392 22.74717 31.34641 31.53764 41.45275 41.50162 41.51709 41.55849 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 Br O O O O N N C C C C C C C C C C C C C C H H H H H H H H H 0.043951 -0.257056 -0.249123 -0.214085 -0.211421 -0.062185 0.019735 0.219131 0.178966 0.499368 -0.471166 -0.332410 -0.371891 -0.203364 -0.384189 0.419807 -0.389167 -0.302854 0.394804 -0.336189 -0.373662 0.300262 0.260272 0.238017 0.246690 0.246814 0.238240 0.258978 0.304988 0.288738 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 Br O O O O N N C C C C C C C C C C C C C C 0.043951 -0.257056 -0.249123 -0.214085 -0.211421 -0.062185 0.019735 0.219131 0.178966 0.499368 -0.170904 -0.072138 -0.133874 0.290141 -0.145949 0.419807 -0.389167 -0.043876 0.394804 -0.031201 -0.084924 0.00000 -3.57424326e+00 -7.00273786e-01 3.80135339e-01 4.78410019e+02 -1.56375619e+01 1.94181835e+02 -9.10139964e+00 -1.23516712e+01 1.03280363e+02 -2.8048 -0.0006 -0.0004 0.0005 2.9985 5.5934 21.1513 30.9467 33.0363 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1345 30.9309 33.0341 47.7151 57.6550 85.7073 101.2488 122.1694 155.2951 174.4389 204.0848 222.0097 229.0118 275.9112 290.3517 340.3224 366.3632 381.1383 426.9287 435.7116 453.0675 489.9359 530.5348 534.6722 548.5091 598.2766 610.6779 637.5626 678.0201 681.4104 687.8530 725.6426 737.2590 758.8692 772.9345 798.1238 814.3896 834.1504 839.4733 851.5389 908.9621 926.9169 933.6368 935.5122 976.5990 978.3816 980.6425 1019.3249 1063.1473 1065.4759 1099.7500 1120.7587 1128.4633 1133.8929 1180.1494 1205.5273 1216.3592 1250.0411 1259.4930 1270.3409 1341.4145 1356.7454 1367.9003 1376.6352 1404.6883 1418.3328 1453.0010 1464.6813 1484.6604 1486.8575 1558.7759 1579.9117 1597.8030 1621.0310 1627.5746 2964.1820 3024.0117 3105.8019 3140.7761 3149.2856 3185.7397 3186.4327 3187.5742 3188.8341 7.1537 10.7123 7.4622 2.3843 14.3315 8.0497 7.8758 13.2508 5.3748 9.3211 7.1268 4.1371 7.0238 14.0714 8.2041 5.8738 4.9095 8.8763 3.8683 3.7065 3.9659 7.8997 6.7050 4.6554 5.4482 6.3553 4.4564 7.9543 9.9257 9.5913 6.0167 4.5647 4.5248 7.0551 7.1273 4.9694 1.3541 2.2848 4.2323 5.5876 1.3697 1.4176 2.8780 1.5234 1.4187 3.7834 1.6221 3.1031 3.6687 1.4538 3.2986 1.0372 1.4175 1.3854 2.1445 6.0422 2.5996 1.5195 1.3172 3.1537 4.3674 2.0557 1.5017 6.8374 3.5632 3.8320 3.0416 2.9741 3.5450 1.3019 8.3021 7.7543 7.9950 7.2090 8.4602 1.0875 1.0535 1.1192 1.0903 1.0899 1.0941 1.0940 1.0938 1.0954 0.0019 0.0060 0.0048 0.0032 0.0281 0.0348 0.0476 0.1165 0.0764 0.1671 0.1749 0.1201 0.2170 0.6311 0.4075 0.4008 0.3883 0.7597 0.4154 0.4146 0.4796 1.1172 1.1119 0.7841 0.9658 1.3403 0.9792 1.9050 2.6884 2.6239 1.6773 1.4162 1.4491 2.3938 2.5088 1.8651 0.5291 0.9367 1.7573 2.3872 0.6667 0.7176 1.4781 0.7855 0.7972 2.1338 0.9191 1.8997 2.4432 0.9724 2.3505 0.7676 1.0636 1.0495 1.7597 5.1737 2.2661 1.3990 1.2311 2.9985 4.6302 2.2295 1.6556 7.6344 4.1424 4.5418 3.7834 3.7592 4.6039 1.6958 11.8851 11.4040 12.0258 11.1611 13.2042 5.6296 5.6763 6.3607 6.3370 6.3687 6.5421 6.5447 6.5482 6.5628 0.2589 0.1309 0.4159 15.9060 0.1969 0.6994 2.1906 1.3726 0.0465 3.8258 1.6762 4.5889 4.6878 2.2549 2.4678 5.2793 4.0885 4.4020 10.4597 9.1045 4.5521 7.0166 17.8654 1.1164 8.5498 12.9937 13.1902 12.6240 43.0462 1.6342 21.1430 4.3699 5.3806 18.1647 12.9371 9.2406 43.3725 62.0401 3.0602 66.1100 15.1185 26.4474 52.2463 5.4027 13.1296 149.7871 53.6597 28.4270 70.5573 4.3439 38.3335 0.0179 15.5831 48.2674 112.6698 879.7512 262.9777 46.9096 6.4692 250.2913 10.5669 38.5025 26.7348 101.3934 36.3068 61.8215 133.1758 204.2721 30.4419 50.8237 6.8302 723.8848 13.8199 211.7475 87.5506 32.9494 133.5764 24.5185 5.5456 4.1513 1.1640 0.7519 7.7509 8.8885 35 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.04 0.01 0.12 0.00 -0.19 -0.23 -0.01 -0.03 -0.05 -0.05 -0.03 -0.17 -0.01 -0.04 -0.13 -0.01 0.04 0.05 -0.03 -0.02 -0.12 0.00 -0.07 -0.09 -0.01 0.02 0.01 -0.01 0.08 0.08 -0.01 -0.04 -0.06 -0.01 0.14 0.15 -0.01 0.17 0.18 0.00 -0.17 -0.21 -0.01 0.09 0.10 -0.01 0.03 0.03 0.01 0.01 0.04 -0.03 0.02 0.00 -0.02 -0.01 -0.06 0.01 -0.01 -0.01 -0.04 0.01 -0.05 0.00 -0.11 -0.14 -0.02 0.21 0.22 -0.02 0.26 0.28 0.02 -0.31 -0.18 -0.03 -0.11 -0.34 -0.01 0.15 0.16 -0.05 0.04 0.01 0.02 -0.02 -0.01 -0.06 0.00 -0.08 0.16 0.13 -0.01 -0.15 -0.03 0.09 -0.05 -0.26 -0.05 -0.13 -0.17 0.04 0.01 -0.19 0.06 -0.03 0.18 0.01 -0.05 -0.14 0.04 -0.09 -0.02 0.04 -0.03 -0.16 -0.04 -0.02 0.06 -0.02 -0.08 0.09 0.05 0.04 -0.18 -0.11 0.04 -0.07 -0.10 -0.13 -0.16 0.06 -0.01 0.12 -0.03 -0.03 0.13 -0.01 0.04 0.08 0.00 -0.10 0.10 -0.02 -0.05 -0.04 0.01 0.03 -0.01 0.01 -0.11 0.01 -0.01 -0.13 0.18 0.11 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