Gaussian 09 GINC-KIMIK2072 CBGUSER 000258816 EM64L-G09RevD.01 21-Feb-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 387.9699999999998 0 1 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,7,8,11,12,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:30BrBrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;;s3s5s7;s4s6s8;s1s7;s2s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s13;s14;s5;s6;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31302.inp" -scrdir="/scratch/" chk=000258816.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 000258816 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 79 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 1 78.9183361 78.9183361 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 1.0078250 3 3 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 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 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 11 12 9 10 6 9 23 10 24 9 11 13 10 12 14 15 16 17 21 18 22 19 25 20 26 19 27 20 28 29 30 1.9046 1.9046 1.2157 1.2157 1.4025 1.4119 1.0296 1.4119 1.0295 1.498 1.4029 1.3986 1.498 1.4029 1.3986 1.3923 1.3924 1.4001 1.0925 1.4001 1.0925 1.4021 1.0911 1.4021 1.0911 1.3974 1.0901 1.3974 1.0901 1.0909 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 5 5 10 9 9 11 10 10 12 3 3 5 4 4 6 1 1 7 2 2 8 7 7 17 8 8 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 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 20 20 20 9 23 23 10 24 24 11 13 13 12 14 14 5 7 7 6 8 8 7 15 15 8 16 16 17 21 21 18 22 22 19 25 25 20 26 26 19 27 27 20 28 28 17 29 29 18 30 30 119.5755 113.609 123.9928 119.5813 113.6082 123.9966 120.0987 120.1819 119.62 120.0967 120.1838 119.6199 121.8417 124.3862 113.6231 121.8419 124.3895 113.6202 117.6939 121.1964 121.1074 117.6949 121.1956 121.1072 119.6376 119.7755 120.5841 119.6377 119.7745 120.585 118.9159 120.8052 120.2789 118.916 120.804 120.28 120.2283 119.72 120.0502 120.2283 119.7214 120.0489 120.4872 119.4896 120.023 120.4872 119.491 120.0215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 23 23 6 6 23 23 5 5 24 24 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 1 1 7 7 2 2 8 8 7 7 21 21 8 8 22 22 11 11 25 25 12 12 26 26 13 13 27 27 14 14 28 28 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 6 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 10 24 10 24 3 7 3 7 4 8 4 8 3 5 3 5 1 15 1 15 17 21 17 21 4 6 4 6 2 16 2 16 18 22 18 22 19 25 19 25 20 26 20 26 19 27 19 27 20 28 20 28 17 29 17 29 18 30 18 30 15 29 15 29 16 30 16 30 112.6515 -49.1115 -49.0831 149.1539 16.7083 -167.5456 176.4423 -7.8116 16.6905 -167.5549 176.4551 -7.7902 -127.0802 57.299 49.2807 -126.3401 -4.1818 176.3641 179.4368 -0.0173 -176.8875 2.5157 -0.5092 178.8941 -127.0699 57.3007 49.2891 -126.3404 -4.1873 176.3606 179.4331 -0.019 -176.8846 2.5174 -0.5083 178.8937 -179.0245 1.0401 0.4105 -179.525 -179.0217 1.0435 0.4112 -179.5236 0.64 -179.7943 -178.7583 0.8074 0.6409 -179.794 -178.7562 0.809 -0.2791 179.8749 179.6567 -0.1893 -0.2781 179.8758 179.6571 -0.189 -0.2446 179.6006 -179.8088 0.0363 -0.2464 179.5988 -179.8101 0.0352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 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= 9591 NPrTT= 48625 LenC2= 8259 LenP2D= 26812. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 222 RedAO= T EigKep= 7.96D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00255 0.00792 0.01111 0.01281 0.01415 0.01502 0.01655 0.01708 0.02064 0.02071 0.02086 0.02094 0.02097 0.02098 0.02098 0.02107 0.02108 0.02110 0.02113 0.02120 0.02123 0.02143 0.02144 0.02242 0.02591 0.04559 0.04636 0.13441 0.15807 0.15901 0.15991 0.16000 0.16000 0.16000 0.16000 0.16005 0.16010 0.17815 0.18030 0.21018 0.21979 0.22000 0.22030 0.22541 0.22760 0.23957 0.24477 0.24531 0.25000 0.25000 0.25002 0.25035 0.26203 0.32362 0.32608 0.34524 0.34531 0.34673 0.34683 0.34705 0.34716 0.34796 0.34833 0.39136 0.39409 0.41584 0.41715 0.42016 0.42848 0.42923 0.43538 0.43690 0.44647 0.45497 0.45638 0.45850 0.45857 0.46486 0.46551 0.50761 0.54903 0.79710 0.85998 0.97348 RFO step: Lambda=-5.21828686D-08. 1 2 0.00123188 0.00000062 0.00000039 0.00000004 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 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 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 3.74063 3.74062 2.42139 2.42140 2.63484 2.60229 1.94556 2.60230 1.94556 2.85288 2.69019 2.69719 2.85286 2.69015 2.69720 2.66898 2.66898 2.65441 2.06901 2.65442 2.06901 2.66611 2.06667 2.66611 2.06667 2.66994 2.06832 2.66995 2.06832 2.06918 2.06918 2.05220 1.99956 2.23143 2.05223 1.99956 2.23140 2.27346 1.97597 2.03376 2.27331 1.97609 2.03378 2.07318 2.11788 2.09212 2.07322 2.11795 2.09201 2.16849 1.99031 2.12438 2.16839 1.99039 2.12440 2.13633 2.02406 2.12280 2.13631 2.02407 2.12281 2.09623 2.08887 2.09809 2.09621 2.08888 2.09810 2.08825 2.09245 2.10249 2.08825 2.09244 2.10249 2.08741 2.08561 2.11016 2.08742 2.08561 2.11016 -3.14111 0.00027 0.00030 -3.14151 0.00010 -3.14148 -3.14128 0.00032 0.00021 -3.14149 -3.14113 0.00035 -3.14067 0.00091 0.00075 -3.14086 -0.00002 3.14147 -3.14144 0.00006 3.14158 0.00004 -0.00016 3.14148 -3.14100 0.00071 0.00042 -3.14106 -0.00004 3.14141 -3.14145 0.00000 -3.14150 0.00008 -0.00006 3.14152 3.14156 0.00001 0.00005 -3.14149 3.14150 -0.00006 0.00004 -3.14153 0.00016 -3.14146 -3.14149 0.00008 0.00008 -3.14154 -3.14150 0.00006 -0.00006 3.14157 3.14148 -0.00006 -0.00002 3.14159 3.14155 -0.00003 -0.00004 3.14151 3.14158 -0.00006 -0.00004 3.14153 3.14158 -0.00003 -0.00001 0.00000 -0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00004 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00009 0.00007 0.00002 0.00000 0.00008 0.00007 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00005 -0.00005 0.00001 -0.00004 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00002 0.00005 -0.00003 0.00000 0.00003 -0.00003 -0.00005 0.00008 -0.00003 -0.00004 0.00006 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00042 -0.00009 -0.00010 0.00022 0.00011 0.00005 -0.00026 -0.00031 0.00015 -0.00001 -0.00023 -0.00038 -0.00024 -0.00018 -0.00004 0.00002 0.00007 0.00019 -0.00013 -0.00001 -0.00006 -0.00011 0.00011 0.00006 -0.00016 0.00000 -0.00002 0.00014 0.00006 0.00014 -0.00008 -0.00001 -0.00003 -0.00007 0.00009 0.00005 0.00004 0.00002 -0.00007 -0.00008 0.00001 0.00000 -0.00005 -0.00006 -0.00013 -0.00010 -0.00007 -0.00005 -0.00011 -0.00008 -0.00007 -0.00004 0.00005 0.00002 0.00007 0.00004 0.00004 0.00002 0.00004 0.00003 0.00004 0.00007 0.00002 0.00004 0.00004 0.00006 0.00002 0.00003 -0.00001 0.00001 -0.00003 -0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00004 -0.00007 0.00000 0.00004 -0.00004 -0.00008 0.00010 -0.00002 0.00008 -0.00005 -0.00003 -0.00001 0.00007 -0.00006 -0.00005 -0.00001 0.00006 -0.00005 0.00003 0.00002 0.00006 -0.00006 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00034 -0.00029 -0.00030 -0.00025 -0.00012 -0.00014 -0.00017 -0.00019 -0.00025 -0.00008 -0.00031 -0.00015 -0.00087 -0.00085 -0.00064 -0.00062 -0.00001 0.00018 -0.00024 -0.00005 -0.00005 -0.00009 0.00015 0.00010 -0.00064 -0.00081 -0.00046 -0.00063 -0.00001 0.00015 -0.00019 -0.00003 -0.00003 -0.00006 0.00012 0.00009 0.00012 0.00009 -0.00005 -0.00009 0.00010 0.00007 -0.00005 -0.00007 -0.00014 -0.00010 -0.00009 -0.00005 -0.00012 -0.00008 -0.00009 -0.00006 0.00006 0.00002 0.00010 0.00005 0.00005 0.00002 0.00007 0.00004 0.00003 0.00008 0.00000 0.00004 0.00003 0.00006 -0.00001 0.00003 3.74062 3.74063 2.42136 2.42136 2.63484 2.60226 1.94556 2.60226 1.94556 2.85288 2.69015 2.69721 2.85288 2.69015 2.69721 2.66898 2.66898 2.65441 2.06901 2.65441 2.06901 2.66610 2.06667 2.66610 2.06667 2.66994 2.06832 2.66994 2.06832 2.06918 2.06918 2.05223 1.99960 2.23135 2.05223 1.99960 2.23136 2.27338 1.97606 2.03375 2.27339 1.97605 2.03374 2.07317 2.11795 2.09206 2.07317 2.11794 2.09207 2.16844 1.99033 2.12441 2.16845 1.99033 2.12441 2.13634 2.02405 2.12280 2.13634 2.02405 2.12280 2.09623 2.08887 2.09809 2.09623 2.08887 2.09809 2.08824 2.09245 2.10250 2.08824 2.09245 2.10250 2.08741 2.08561 2.11017 2.08741 2.08561 2.11017 -3.14145 -0.00002 0.00000 3.14143 -0.00002 3.14156 -3.14145 0.00014 -0.00003 -3.14158 -3.14144 0.00020 -3.14154 0.00006 0.00011 -3.14148 -0.00003 -3.14153 3.14151 0.00001 3.14153 -0.00006 -0.00002 3.14158 3.14155 -0.00010 -0.00005 3.14149 -0.00005 3.14156 3.14154 -0.00004 -3.14153 0.00002 0.00006 -3.14157 -3.14151 0.00010 0.00000 -3.14158 -3.14159 0.00001 -0.00001 3.14159 0.00002 -3.14156 -3.14159 0.00002 -0.00004 3.14156 -3.14159 0.00001 0.00000 3.14159 3.14158 -0.00001 0.00003 -3.14158 -3.14156 0.00002 0.00000 3.14158 3.14157 -0.00002 -0.00001 -3.14159 3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000014 0.005858 0.001232 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.369255e-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 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 11 12 9 10 6 9 23 10 24 9 11 13 10 12 14 15 16 17 21 18 22 19 25 20 26 19 27 20 28 29 30 1.9795 1.9795 1.2813 1.2813 1.3943 1.3771 1.0295 1.3771 1.0295 1.5097 1.4236 1.4273 1.5097 1.4236 1.4273 1.4124 1.4124 1.4047 1.0949 1.4047 1.0949 1.4108 1.0936 1.4108 1.0936 1.4129 1.0945 1.4129 1.0945 1.095 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 5 5 10 9 9 11 10 10 12 3 3 5 4 4 6 1 1 7 2 2 8 7 7 17 8 8 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 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 20 20 20 9 23 23 10 24 24 11 13 13 12 14 14 5 7 7 6 8 8 7 15 15 8 16 16 17 21 21 18 22 22 19 25 25 20 26 26 19 27 27 20 28 28 17 29 29 18 30 30 117.5822 114.5665 127.8513 117.5839 114.5663 127.8498 130.2595 113.2145 116.526 130.2512 113.2218 116.527 118.7844 121.3457 119.8699 118.787 121.3497 119.8634 124.2456 114.0361 121.7183 124.2398 114.041 121.7193 122.4029 115.9699 121.6272 122.4015 115.9705 121.6279 120.1051 119.6832 120.2117 120.104 119.6838 120.2123 119.6476 119.8883 120.464 119.648 119.8881 120.4639 119.6 119.4968 120.9031 119.6002 119.4967 120.9031 -DE/DX = 0.0|-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 = 0.0001|-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 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 9 9 23 23 6 6 23 23 5 5 24 24 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 1 1 7 7 2 2 8 8 7 7 21 21 8 8 22 22 11 11 25 25 12 12 26 26 13 13 27 27 14 14 28 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 6 6 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 10 24 10 24 3 7 3 7 4 8 4 8 3 5 3 5 1 15 1 15 17 21 17 21 4 6 4 6 2 16 2 16 18 22 18 22 19 25 19 25 20 26 20 26 19 27 19 27 20 28 20 28 17 29 17 29 18 30 18 30 15 29 15 29 16 30 16 -179.9723 0.0152 0.0172 180.0047 0.0055 180.0064 -179.9824 0.0185 0.012 -179.9943 -179.9735 0.0201 -179.9471 0.052 0.043 -179.9579 -0.0012 -180.0068 180.009 0.0033 179.9991 0.0022 -0.0093 179.9937 180.034 0.0406 0.0239 180.0305 -0.0024 179.9895 180.008 -0.0001 -179.9948 0.0045 -0.0034 -180.0042 -180.0021 0.0005 0.003 -179.9944 -180.005 -0.0036 0.0023 180.0037 0.0089 -179.9924 -179.9943 0.0044 0.0047 180.0029 -179.9945 0.0037 -0.0037 179.9989 179.9937 -0.0037 -0.0011 -180.0001 -180.0025 -0.0015 -0.0021 179.9952 179.9992 -0.0035 -0.0023 -180.0033 179.9995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 387.9699999999998 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,7,8,11,12,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:30BrBrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;;s3s5s7;s4s6s8;s1s7;s2s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s13;s14;s5;s6;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.121365 0.000000 4.015756 3.010245 0.000000 3.010293 4.015661 4.454863 0.000000 2.920304 3.739237 2.298435 2.771258 0.000000 3.739257 2.920191 2.771197 2.298421 1.402531 0.000000 2.842447 5.037775 2.403947 4.653762 2.435675 3.735619 0.000000 5.037907 2.842455 4.653750 2.403981 3.735628 2.435613 5.909258 0.000000 3.066185 3.669436 1.215742 3.829503 1.411935 2.432173 1.497962 4.612063 0.000000 3.669539 3.066160 3.829534 1.215745 2.432228 1.411915 4.612099 1.497957 3.463662 0.000000 1.904647 5.654797 3.505633 4.474048 3.017951 4.279371 1.402912 6.184877 2.513927 4.789628 0.000000 5.654857 1.904646 4.473999 3.505582 4.279354 3.017856 6.184801 1.402906 4.789546 2.513892 6.617845 0.000000 4.159284 5.979479 3.037207 6.002719 3.555899 4.829986 1.398607 7.106548 2.511288 5.870243 2.421530 7.281466 0.000000 5.979686 4.159301 6.002711 3.037344 4.830008 3.555875 7.106594 1.398621 5.870231 2.511319 7.281604 2.421536 8.322705 0.000000 2.883328 6.985516 4.714862 5.705957 4.350994 5.650127 2.434167 7.545285 3.800177 6.132971 1.392350 7.992215 2.813617 8.602732 0.000000 6.985594 2.883326 5.705896 4.714839 5.650117 4.350923 7.545209 2.434171 6.132890 3.800160 7.992222 1.392363 8.602583 2.813619 9.360116 0.000000 4.688248 7.255441 4.375765 6.971371 4.736256 6.077259 2.419292 8.321197 3.793826 7.011390 2.784367 8.554679 1.400075 9.503905 2.430380 9.892261 0.000000 7.255622 4.688251 6.971323 4.375859 6.077256 4.736211 8.321200 2.419293 7.011342 3.793834 8.554782 2.784371 9.503850 1.400060 9.892376 2.430383 10.728583 0.000000 4.183754 7.687211 5.058548 6.845605 5.054259 6.417995 2.795257 8.509860 4.291887 7.121261 2.406769 8.862884 2.425452 9.626173 1.402131 10.226816 1.397383 10.900757 0.000000 7.687336 4.183742 6.845535 5.058580 6.417984 5.054200 8.509812 2.795259 7.121187 4.291881 8.862931 2.406769 9.626055 2.425453 10.226865 1.402116 10.900684 1.397399 11.167994 0.000000 5.002036 5.900948 2.894038 6.450890 3.803121 4.922595 2.160373 7.224858 2.716879 6.120207 3.411715 7.276838 1.092487 8.463586 3.905979 8.534540 2.170306 9.569341 3.418404 9.600058 0.000000 5.901182 5.002047 6.450890 2.894229 4.922617 3.803112 7.224937 2.160376 6.120209 2.716913 7.277007 3.411715 8.463632 1.092489 8.534730 3.905983 9.569447 2.170305 9.600225 3.418416 8.683472 0.000000 2.561390 4.613331 3.235187 2.605728 1.029556 2.045407 2.643420 4.126585 2.163100 2.681372 2.832741 4.917734 3.794934 5.027116 4.050474 6.282675 4.768157 6.368127 4.870915 6.898770 4.232021 4.897848 0.000000 4.613450 2.561545 2.605822 3.235194 2.045391 1.029547 4.126649 2.643372 2.681430 2.163111 4.917831 2.832768 5.027135 3.794827 6.282748 4.050491 6.368163 4.768046 6.898824 4.870861 4.897853 4.231878 2.875483 0.000000 3.018189 7.624112 5.615962 5.960165 5.066323 6.289944 3.425369 7.983634 4.676801 6.568647 2.164541 8.507801 3.904716 8.954249 1.091123 9.858410 3.418983 10.252684 2.167787 10.655208 4.997042 8.812313 4.635907 7.020213 0.000000 7.624132 3.018161 5.960071 5.615896 6.289914 5.066235 7.983502 3.425365 6.568531 4.676766 8.507750 2.164542 8.954033 3.904720 9.858343 1.091124 10.252494 3.418997 10.655085 2.167786 8.812060 4.997048 7.020115 4.635952 10.395700 0.000000 5.778323 8.060900 5.106101 8.001748 5.646957 6.961880 3.406477 9.253296 4.668053 7.979191 3.874508 9.430699 2.159159 10.448917 3.417275 10.743185 1.090144 11.652046 2.160267 11.783485 2.496430 10.532997 5.721151 7.156188 4.317896 11.053739 0.000000 8.061130 5.778327 8.001708 5.106248 6.961894 5.646935 9.253334 3.406490 7.979163 4.668085 9.430845 3.874513 10.448897 2.159162 10.743352 3.417266 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2.642061 2.288584 1.394299 0.000000 3.019334 6.209672 2.435888 4.976192 2.499245 3.764953 0.000000 6.210731 3.019231 4.975943 2.435928 3.764907 2.499156 6.236773 0.000000 3.546351 4.711330 1.281347 4.018398 1.377075 2.370327 1.509679 4.869478 0.000000 4.712363 3.545986 4.018314 1.281348 2.370350 1.377077 4.869590 1.509669 3.617405 0.000000 1.979457 7.306479 3.787095 5.097247 3.117363 4.508988 1.423587 6.819027 2.661488 5.341953 0.000000 7.307251 1.979451 5.096640 3.787052 4.508682 3.117046 6.818660 1.423564 5.341517 2.661370 7.625552 0.000000 4.309033 6.768241 2.747453 6.312691 3.726470 4.820460 1.427294 7.318600 2.452549 6.056348 2.424594 7.703427 0.000000 6.769650 4.308974 6.312553 2.747686 4.820594 3.726494 7.318833 1.427295 6.056404 2.452645 7.704104 2.424589 8.503189 0.000000 2.861903 8.629220 4.906222 6.450380 4.523361 5.911193 2.476998 8.230689 3.925504 6.750152 1.412366 9.028139 2.804583 9.095117 0.000000 8.630126 2.861973 6.449683 4.906277 5.910915 4.523060 8.230310 2.476990 6.749693 3.925437 9.028185 1.412365 9.094367 2.804604 10.433404 0.000000 4.790376 8.170502 4.149047 7.450857 4.963135 6.149933 2.481713 8.647028 3.784635 7.328161 2.817153 9.089280 1.404654 9.780748 2.440464 10.485573 0.000000 8.171933 4.790366 7.450558 4.149294 6.149994 4.963076 8.647159 2.481701 7.328105 3.784700 9.089901 2.817137 9.780590 1.404657 10.486266 2.440473 11.088952 0.000000 4.211179 9.012403 5.054592 7.512324 5.288104 6.613943 2.868484 9.052970 4.366683 7.629646 2.446265 9.686154 2.435706 10.047828 1.410843 11.098112 1.412869 11.411622 0.000000 9.013604 4.211225 7.511784 5.054756 6.613826 5.287910 9.052826 2.868471 7.629365 4.366681 9.686487 2.446252 10.047333 2.435719 11.098458 1.410845 11.411233 1.412875 11.894070 0.000000 5.163001 6.200239 2.277610 6.552296 3.910312 4.749160 2.145816 7.191367 2.534085 6.082296 3.400465 7.374250 1.094873 8.475018 3.898927 8.723076 2.187404 9.673052 3.440396 9.785956 0.000000 6.201873 5.162912 6.552377 2.277956 4.749480 3.910477 7.191861 2.145824 6.082568 2.534256 7.375203 3.400458 8.475327 1.094872 8.724154 3.898946 9.673561 2.187414 9.786807 3.440411 8.587803 0.000000 2.354046 5.193873 3.262330 2.211155 1.029547 2.048817 2.804926 3.983360 2.167077 2.476345 2.924244 4.980884 4.191436 4.782380 4.313168 6.333356 5.259200 6.173441 5.310548 6.842550 4.594516 4.478047 0.000000 5.194602 2.353172 2.211038 3.262350 2.048815 1.029547 3.983342 2.804766 2.476307 2.167066 4.981089 2.923792 4.782133 4.191336 6.333489 4.312677 6.173224 5.258970 6.842504 5.310160 4.477611 4.594568 2.927654 0.000000 2.890384 9.475963 5.893579 6.814652 5.217073 6.609113 3.460227 8.797856 4.826010 7.292399 2.172698 9.709640 3.898191 9.533487 1.093636 11.097583 3.434366 10.937093 2.177000 11.658651 4.992411 9.049018 4.816142 7.142585 0.000000 9.476709 2.890515 6.813780 5.893595 6.608724 5.216699 8.797280 3.460217 7.291784 4.825910 9.709481 2.172703 9.532485 3.898211 11.097334 1.093636 10.936106 3.434379 11.658019 2.177009 9.047680 4.992430 7.142349 4.815561 11.825537 0.000000 5.884483 8.719602 4.744379 8.436588 5.884579 6.984357 3.465605 9.480203 4.619860 8.224197 3.911597 9.808399 2.168689 10.671808 3.436547 11.182412 1.094507 11.946579 2.182242 12.182091 2.524255 10.627599 6.269255 6.886178 4.345637 11.552541 0.000000 8.721213 5.884474 8.436368 4.744692 6.984513 5.884577 9.480476 3.465596 8.224242 4.619961 9.809202 3.911581 10.671804 2.168689 11.183334 3.436554 11.946770 1.094507 12.182706 2.182246 10.627220 2.524265 6.886508 6.269073 11.553791 4.345649 12.840448 0.000000 5.026981 10.094330 6.117060 8.530925 6.369225 7.704037 3.963369 10.133464 5.460994 8.698734 3.434707 10.780478 3.434535 11.104374 2.170410 12.192540 2.187286 12.475928 1.094962 12.980019 4.359065 10.808732 6.343995 7.936400 2.500301 12.751736 2.530144 13.228422 0.000000 10.095563 5.027059 8.530325 6.117243 7.703908 6.369018 10.133287 3.963356 8.698418 5.460994 10.780803 3.434698 11.103815 3.434547 12.192877 2.170411 12.475471 2.187291 12.979980 1.094962 10.807793 4.359080 7.936452 6.343573 12.752383 2.500311 13.227715 2.530147 14.067329 0.000000 0.4213658 0.1041717 0.0835229 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= 212 212 212 212 212 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 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= 9591 NPrTT= 48625 LenC2= 8089 LenP2D= 26049. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 222 RedAO= T EigKep= 7.96D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 209 209 209 209 209 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -824.767923526804 -824.567637929971 0.200285596832 -825.014742564195 -0.447104634223 -825.077364207382 -0.062621643187 -825.118492705707 -0.041128498325 -825.122299201198 -0.003806495491 -825.122778261834 -0.000479060635 -825.122802344504 -0.000024082670 -825.122807236714 -0.000004892210 -825.122807530441 -0.000000293727 -825.122807590889 -0.000000060448 -825.122807599319 -0.000000008430 -825.122807600219 -0.000000000900 -825.122807600407 -0.000000000188 -825.122807600386 0.000000000021 -825.122807600396 -0.000000000010 -825.122807600 16 8.044922514362e+02 -4.626304868733e+03 1.640414580448e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081679. IVT= 169126 IEndB= 169126 NGot= 402653184 MDV= 96116178 LenX= 96116178 LenY= 96066453 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.18917024e-04 9.67509994e-01 -2.65325840e-03 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 35 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 1 0.003886311 -0.021305132 -0.024780811 -0.003872475 -0.021174333 0.024895190 0.015059724 -0.018255206 0.063615627 -0.015043094 -0.018615057 -0.063511560 -0.000376431 0.006637905 0.001182380 0.000370263 0.006656532 -0.001220047 0.009797657 0.001778467 0.001645383 -0.009787429 0.001764028 -0.001666818 -0.011247108 0.030420241 -0.059469358 0.011219754 0.030753179 0.059297534 -0.002411406 0.003054264 0.001051954 0.002414928 0.003050040 -0.001062292 -0.003425093 0.002764729 0.008618609 0.003406840 0.002716933 -0.008636161 -0.006277874 -0.005370654 -0.008919208 0.006266915 -0.005320740 0.008953113 -0.007128468 0.005225957 0.009194461 0.007134583 0.005174528 -0.009210447 -0.008858007 -0.002730736 -0.005739959 0.008863083 -0.002685256 0.005742124 0.001473137 0.000268082 0.001289401 -0.001472016 0.000260335 -0.001289623 -0.002014120 -0.001808273 0.007002283 0.002020135 -0.001852348 -0.006986159 0.000499295 -0.001093625 -0.001650986 -0.000497354 -0.001084234 0.001656459 -0.002666181 0.001059849 0.001566727 0.002664682 0.001052353 -0.001573571 -0.002534716 -0.000674967 -0.001267962 0.002534462 -0.000666863 0.001273717 0.063615627 0.015668936 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -825.167328963317 -825.167344231604 -0.000015268287 -825.167344093017 0.000000138587 -825.167344310964 -0.000000217947 -825.167344338153 -0.000000027189 -825.167344343725 -0.000000005572 -825.167344343877 -0.000000000152 -825.167344343901 -0.000000000024 -825.167344344 8 8.034944950432e+02 -4.527637557350e+03 1.591455610689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081679. IVT= 169126 IEndB= 169126 NGot= 402653184 MDV= 96116178 LenX= 96116178 LenY= 96066453 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= 24753 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 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 -18.747923 -18.747922 -14.077461 -14.077417 -10.022671 -10.022667 -9.987062 -9.987061 -9.953756 -9.953754 -9.936437 -9.936430 -9.934642 -9.934636 -9.927990 -9.927983 -9.927244 -9.927235 -0.999648 -0.957040 -0.909544 -0.820938 -0.817782 -0.786713 -0.766420 -0.765099 -0.718691 -0.709253 -0.687707 -0.686850 -0.622542 -0.599877 -0.583434 -0.566570 -0.565136 -0.552415 -0.503913 -0.497641 -0.486712 -0.454479 -0.448171 -0.432713 -0.425954 -0.424954 -0.408263 -0.404928 -0.393872 -0.393674 -0.384422 -0.374174 -0.365242 -0.360351 -0.342331 -0.341141 -0.338047 -0.326717 -0.325572 -0.296949 -0.294705 -0.289607 -0.278736 -0.273543 -0.249092 -0.247503 -0.237591 -0.237301 -0.235841 -0.220615 -0.203291 -0.100554 -0.082213 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|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 1.21661 0.79229 1.21973 1.36046 1.08620 0.37981 0.55361 0.30498 0.01896 0.01887 0.00822 1.21662 0.79229 1.21956 1.36047 1.08639 0.37957 0.55361 0.30509 0.01897 0.01887 0.00822 1.13251 0.85920 0.96835 0.87692 1.29648 1.05654 1.02434 0.47332 0.40349 0.22750 1.13251 0.85920 0.96835 0.87691 1.29648 1.05654 1.02434 0.47333 0.40348 0.22750 1.15916 0.83103 0.83269 0.72310 0.88454 1.18252 1.03017 0.10029 0.45055 0.11909 1.15916 0.83103 0.83270 0.72309 0.88453 1.18251 1.03020 0.10032 0.45056 0.11902 1.17434 0.81390 0.75153 0.47930 0.90047 0.80657 0.89908 -0.02330 0.21918 -0.34225 1.17434 0.81390 0.75153 0.47928 0.90048 0.80656 0.89908 -0.02332 0.21918 -0.34231 1.17445 0.81402 0.78538 0.23608 0.89177 0.77035 0.85014 0.04499 0.17339 0.04647 1.17445 0.81402 0.78538 0.23605 0.89176 0.77035 0.85015 0.04503 0.17340 0.04647 1.17454 0.81385 0.74181 0.74800 0.86387 0.82121 0.82675 0.13114 0.27430 -0.03507 1.17454 0.81385 0.74181 0.74798 0.86381 0.82122 0.82682 0.13111 0.27431 -0.03503 1.17441 0.81400 0.75762 0.57015 0.91729 0.72886 0.95557 -0.01557 0.21740 0.18807 1.17441 0.81400 0.75762 0.57015 0.91727 0.72887 0.95558 -0.01554 0.21740 0.18808 1.17440 0.81407 0.75804 0.50650 0.89145 0.76908 0.95323 -0.06743 0.22372 0.15613 1.17440 0.81407 0.75804 0.50651 0.89145 0.76908 0.95324 -0.06742 0.22372 0.15614 1.17440 0.81414 0.75499 0.53213 0.93199 0.75262 0.92757 0.06053 0.24050 0.04074 1.17440 0.81414 0.75499 0.53213 0.93200 0.75261 0.92757 0.06057 0.24050 0.04069 1.17444 0.81414 0.76040 0.52396 0.94145 0.74139 0.91445 0.14393 0.23537 -0.02556 1.17444 0.81414 0.76040 0.52396 0.94144 0.74139 0.91446 0.14391 0.23538 -0.02554 0.50567 0.20161 0.50567 0.20162 0.46389 0.20645 0.46388 0.20657 0.51187 0.23525 0.51187 0.23525 0.51426 0.24492 0.51426 0.24492 0.51401 0.24373 0.51401 0.24373 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 Br 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 H 0.040262 0.040346 -0.318650 -0.318634 -0.313135 -0.313091 0.321178 0.321258 0.212968 0.212941 -0.360390 -0.360412 -0.307794 -0.307819 -0.179203 -0.179232 -0.229612 -0.229598 -0.223973 -0.223974 0.292722 0.292708 0.329665 0.329550 0.252887 0.252884 0.240819 0.240820 0.242253 0.242255 0.00000 1.97597183e-04 2.45041820e-04 4.85659253e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0005 0.0006 0.0012 0.0015 -83.7044 -140.0476 -135.3841 0.0327 6.8514 0.0169 36.0076 -20.3355 -15.6721 0.0327 6.8514 0.0169 0.1391 -120.0267 0.1838 0.0822 -23.8327 0.0527 0.0605 -38.7039 0.0666 1.8942 -8058.0310 -230.0959 -2425.4566 -2.5892 -690.3846 -4.1144 -3.6274 -793.4508 -3.0236 -1972.3709 -1949.3382 -476.0412 0.0372 -301.6697 -0.9485 0 -825.1673443 8.262E-9 8.606E-6 26.7707605,-15.1189693,-11.6517913,0.0242816,5.0938264,0.0125819 C01[X(C14H10Br2N2O2)] 0.0001976 0.000245 0.0004857 @ 0.000013654 0.000005946 0.000014726 0.000012242 0.000003102 0.000013751 0.000001802 -0.000002426 -0.000027322 0.000005412 -0.000012763 0.000034280 -0.000018686 0.000007481 -0.000005647 0.000006014 0.000002948 -0.000024543 0.000007131 -0.000007219 -0.000014873 -0.000008894 -0.000008804 0.000006291 0.000008732 -0.000006240 0.000008997 -0.000009437 0.000016441 -0.000015298 0.000004387 -0.000002201 0.000013664 0.000001065 -0.000004131 -0.000003383 -0.000017364 0.000009970 -0.000007179 0.000007302 0.000008120 0.000009305 0.000001486 -0.000000325 -0.000000236 -0.000004964 -0.000000870 0.000001589 -0.000000986 -0.000002904 -0.000001681 -0.000000401 -0.000002273 0.000001565 0.000000368 0.000001550 -0.000006384 -0.000003146 0.000001368 0.000004539 -0.000002005 -0.000001453 -0.000004984 0.000001157 0.000000664 0.000003162 -0.000005533 -0.000001634 0.000000260 0.000000260 -0.000005849 -0.000000451 0.000001444 0.000002688 -0.000003176 -0.000001124 0.000000747 0.000003322 0.000000628 -0.000002626 -0.000005694 -0.000000340 -0.000001050 0.000005908 0.000001958 0.000001248 -0.000007576 -0.000002162 0.000000495 0.000007070 387.9699999999998 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,7,8,11,12,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:30BrBrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;;s3s5s7;s4s6s8;s1s7;s2s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s13;s14;s5;s6;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000258816 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H10Br2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 387.9699999999998 0 1 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,7,8,11,12,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:30BrBrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;;s3s5s7;s4s6s8;s1s7;s2s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s13;s14;s5;s6;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32192.inp" -scrdir="/scratch/" chk=000258816-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 000258816 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 79 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 1 78.9183361 78.9183361 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 1.0078250 3 3 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 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| 0.000133 0.000036 0.006246 0.001671 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.277455e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1307.5201200299 222 510 222 69 69 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 0 387.9699999999998 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,7,8,11,12,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:30BrBrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;;s3s5s7;s4s6s8;s1s7;s2s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s13;s14;s5;s6;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.514516 0.000000 4.827534 4.021457 0.000000 4.022641 4.827175 4.742620 0.000000 3.151192 4.390283 2.288550 2.642150 0.000000 4.391114 3.150490 2.642061 2.288584 1.394299 0.000000 3.019335 6.209672 2.435888 4.976192 2.499245 3.764953 0.000000 6.210731 3.019231 4.975943 2.435928 3.764907 2.499156 6.236773 0.000000 3.546351 4.711331 1.281346 4.018398 1.377075 2.370328 1.509679 4.869478 0.000000 4.712363 3.545986 4.018314 1.281348 2.370350 1.377078 4.869591 1.509669 3.617405 0.000000 1.979457 7.306479 3.787095 5.097247 3.117363 4.508989 1.423587 6.819027 2.661487 5.341953 0.000000 7.307251 1.979450 5.096640 3.787052 4.508682 3.117046 6.818660 1.423565 5.341518 2.661371 7.625553 0.000000 4.309033 6.768242 2.747454 6.312691 3.726471 4.820460 1.427294 7.318600 2.452549 6.056349 2.424594 7.703428 0.000000 6.769649 4.308973 6.312553 2.747687 4.820594 3.726494 7.318834 1.427295 6.056404 2.452645 7.704104 2.424589 8.503189 0.000000 2.861904 8.629220 4.906221 6.450380 4.523361 5.911193 2.476998 8.230689 3.925503 6.750152 1.412366 9.028139 2.804583 9.095118 0.000000 8.630126 2.861972 6.449683 4.906277 5.910915 4.523060 8.230311 2.476991 6.749693 3.925437 9.028185 1.412365 9.094368 2.804603 10.433404 0.000000 4.790377 8.170502 4.149047 7.450857 4.963135 6.149932 2.481713 8.647028 3.784635 7.328161 2.817153 9.089280 1.404653 9.780748 2.440464 10.485573 0.000000 8.171932 4.790366 7.450558 4.149294 6.149994 4.963076 8.647159 2.481702 7.328105 3.784700 9.089902 2.817138 9.780591 1.404657 10.486267 2.440473 11.088952 0.000000 4.211179 9.012404 5.054591 7.512323 5.288104 6.613943 2.868484 9.052970 4.366682 7.629646 2.446264 9.686154 2.435706 10.047828 1.410842 11.098112 1.412869 11.411622 0.000000 9.013604 4.211224 7.511784 5.054756 6.613826 5.287911 9.052826 2.868471 7.629365 4.366681 9.686487 2.446252 10.047333 2.435719 11.098458 1.410845 11.411233 1.412875 11.894070 0.000000 5.163002 6.200240 2.277610 6.552297 3.910313 4.749160 2.145817 7.191367 2.534086 6.082296 3.400465 7.374250 1.094873 8.475018 3.898926 8.723076 2.187404 9.673052 3.440396 9.785956 0.000000 6.201873 5.162911 6.552377 2.277957 4.749480 3.910478 7.191862 2.145825 6.082568 2.534256 7.375203 3.400459 8.475328 1.094872 8.724155 3.898946 9.673561 2.187414 9.786808 3.440411 8.587804 0.000000 2.354046 5.193872 3.262329 2.211155 1.029547 2.048817 2.804926 3.983360 2.167076 2.476345 2.924244 4.980883 4.191436 4.782380 4.313168 6.333355 5.259201 6.173441 5.310548 6.842550 4.594516 4.478047 0.000000 5.194602 2.353172 2.211038 3.262350 2.048815 1.029547 3.983342 2.804766 2.476308 2.167066 4.981090 2.923792 4.782134 4.191337 6.333490 4.312676 6.173225 5.258970 6.842505 5.310159 4.477612 4.594569 2.927654 0.000000 2.890385 9.475964 5.893580 6.814652 5.217074 6.609114 3.460227 8.797857 4.826010 7.292400 2.172699 9.709641 3.898191 9.533488 1.093637 11.097584 3.434367 10.937094 2.177000 11.658652 4.992412 9.049019 4.816143 7.142586 0.000000 9.476709 2.890515 6.813780 5.893596 6.608725 5.216700 8.797281 3.460218 7.291785 4.825911 9.709481 2.172704 9.532486 3.898211 11.097334 1.093637 10.936106 3.434379 11.658019 2.177009 9.047681 4.992431 7.142349 4.815561 11.825538 0.000000 5.884482 8.719602 4.744379 8.436587 5.884578 6.984357 3.465604 9.480202 4.619859 8.224197 3.911596 9.808398 2.168688 10.671808 3.436546 11.182411 1.094507 11.946579 2.182242 12.182090 2.524254 10.627599 6.269255 6.886178 4.345637 11.552541 0.000000 8.721213 5.884473 8.436368 4.744692 6.984513 5.884578 9.480477 3.465596 8.224243 4.619962 9.809203 3.911581 10.671805 2.168689 11.183335 3.436554 11.946770 1.094507 12.182705 2.182246 10.627221 2.524265 6.886508 6.269073 11.553792 4.345649 12.840447 0.000000 5.026982 10.094330 6.117060 8.530925 6.369225 7.704037 3.963369 10.133464 5.460993 8.698734 3.434707 10.780478 3.434535 11.104374 2.170410 12.192540 2.187286 12.475928 1.094962 12.980018 4.359065 10.808733 6.343995 7.936400 2.500301 12.751736 2.530144 13.228422 0.000000 10.095563 5.027059 8.530325 6.117243 7.703909 6.369018 10.133288 3.963356 8.698419 5.460995 10.780804 3.434698 11.103815 3.434547 12.192878 2.170411 12.475471 2.187292 12.979980 1.094963 10.807794 4.359080 7.936452 6.343574 12.752384 2.500311 13.227714 2.530148 14.067329 0.000000 C14H10Br2N2O2 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 0 387.9699999999998 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,7,8,11,12,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:30BrBrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;;s3s5s7;s4s6s8;s1s7;s2s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s13;s14;s5;s6;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4213658 0.1041717 0.0835229 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= 9591 NPrTT= 48625 LenC2= 8089 LenP2D= 26049. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 222 RedAO= T EigKep= 7.96D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 209 209 209 209 209 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -824.779304421014 -823.934134366796 0.845170054218 -824.635562921278 -0.701428554482 -825.122863616860 -0.487300695583 -825.150759427799 -0.027895810938 -825.165370466974 -0.014611039176 -825.166728421187 -0.001357954212 -825.167185025744 -0.000456604557 -825.167253648589 -0.000068622845 -825.167259821405 -0.000006172817 -825.167261128684 -0.000001307279 -825.167261355718 -0.000000227034 -825.167261363114 -0.000000007397 -825.167261366107 -0.000000002992 -825.167261366991 -0.000000000884 -825.167261367036 -0.000000000045 -825.167261367049 -0.000000000013 -825.167261367 17 8.034949468694e+02 -4.527638597305e+03 1.591456269038e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082039. IVT= 169486 IEndB= 169486 NGot= 402653184 MDV= 96115818 LenX= 96115818 LenY= 96066093 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= 24753 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= 402652658 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921775. 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= 24753 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= 1.14D-14 1.08D-09 XBig12= 7.22D+02 1.42D+01. AX will form 91 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.14D-14 1.08D-09 XBig12= 2.82D+02 3.42D+00. 90 vectors produced by pass 2 Test12= 1.14D-14 1.08D-09 XBig12= 1.94D+00 2.13D-01. 90 vectors produced by pass 3 Test12= 1.14D-14 1.08D-09 XBig12= 2.12D-03 5.09D-03. 81 vectors produced by pass 4 Test12= 1.14D-14 1.08D-09 XBig12= 6.11D-07 7.07D-05. 23 vectors produced by pass 5 Test12= 1.14D-14 1.08D-09 XBig12= 4.91D-11 5.60D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.08D-09 XBig12= 4.86D-15 6.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 467 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.894 46.724 254.497 -0.006 0.010 72.864 552.975 76.773 598.404 -0.013 0.013 105.917 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2008.100S 2018-02-21T19:40:25.000+01:00 -18.74792 -18.74792 -14.07745 -14.07741 -10.02266 -10.02266 -9.98705 -9.98705 -9.95375 -9.95374 -9.93643 -9.93642 -9.93463 -9.93463 -9.92797 -9.92797 -9.92723 -9.92722 -0.99965 -0.95704 -0.90954 -0.82093 -0.81778 -0.78671 -0.76642 -0.76510 -0.71869 -0.70925 -0.68770 -0.68685 -0.62254 -0.59988 -0.58343 -0.56657 -0.56513 -0.55241 -0.50391 -0.49764 -0.48671 -0.45447 -0.44817 -0.43271 -0.42595 -0.42495 -0.40826 -0.40493 -0.39387 -0.39367 -0.38441 -0.37417 -0.36524 -0.36033 -0.34232 -0.34114 -0.33804 -0.32671 -0.32557 -0.29694 -0.29470 -0.28960 -0.27873 -0.27354 -0.24910 -0.24750 -0.23759 -0.23730 -0.23584 -0.22061 -0.20329 -0.10054 -0.08220 -0.06793 -0.06616 -0.06224 -0.06217 -0.00911 0.00628 0.03686 0.04282 0.04484 0.04992 0.05199 0.05539 0.07163 0.08938 0.09119 0.09828 0.10404 0.11233 0.11652 0.12205 0.12586 0.13280 0.13525 0.16119 0.16216 0.17216 0.17479 0.18334 0.19385 0.20742 0.20797 0.22739 0.22927 0.25154 0.25187 0.25930 0.26169 0.26528 0.26756 0.27181 0.27570 0.27701 0.29199 0.32676 0.33260 0.33351 0.33407 0.34289 0.34555 0.34977 0.35445 0.35655 0.35786 0.36256 0.36536 0.36700 0.37255 0.37283 0.37564 0.37573 0.38660 0.40467 0.41001 0.41110 0.41156 0.41736 0.42051 0.42549 0.43489 0.44747 0.45032 0.45762 0.46311 0.47806 0.48149 0.48949 0.49100 0.49802 0.52010 0.55222 0.55507 0.57425 0.57691 0.58092 0.58244 0.59424 0.59528 0.60603 0.63833 0.64599 0.64804 0.70411 0.71277 0.72287 0.72463 0.74337 0.74549 0.75553 0.80197 0.80400 0.83608 0.86181 0.89122 0.89704 0.90315 0.91926 0.94374 0.94856 0.96726 0.98503 0.99407 1.00631 1.03784 1.05393 1.06636 1.10207 1.10648 1.11538 1.11956 1.17782 1.20113 1.21590 1.24666 1.29211 1.30222 1.33407 1.44530 1.44734 1.51233 1.71946 1.72325 8.48356 8.48838 22.25256 22.25737 22.48023 22.48723 22.54159 22.54340 22.56879 22.57289 22.64097 22.65082 22.65387 22.65558 22.75385 22.75393 31.43886 31.51962 41.55483 41.56071 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 Br 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 H 0.040255 0.040340 -0.318681 -0.318665 -0.313165 -0.313122 0.321245 0.321325 0.213041 0.213015 -0.360370 -0.360392 -0.307887 -0.307911 -0.179207 -0.179238 -0.229588 -0.229573 -0.224010 -0.224011 0.292759 0.292746 0.329671 0.329556 0.252876 0.252873 0.240798 0.240798 0.242261 0.242262 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 Br Br O O N N C C C C C C C C C C C C C C 0.040255 0.040340 -0.318681 -0.318665 0.016507 0.016434 0.321245 0.321325 0.213041 0.213015 -0.360370 -0.360392 -0.015128 -0.015166 0.073669 0.073635 0.011210 0.011225 0.018250 0.018251 0.00000 3.39387089e-04 -3.96774063e-04 2.46132422e-04 3.44893917e+02 4.67238179e+01 2.54496687e+02 -6.38266862e-03 1.03960828e-02 7.28636790e+01 -3.4596 -0.0007 -0.0006 -0.0003 1.1402 5.2456 9.6889 23.6292 30.4939 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 9.6884 23.6072 30.4939 40.7602 84.4127 98.1115 102.4334 121.4406 169.7668 176.3590 189.0223 221.1273 239.3177 269.6350 298.3094 306.1098 319.1140 373.2118 413.9840 437.0089 446.4488 474.7859 490.0314 497.9776 528.0564 628.7730 633.4645 643.4525 660.9155 677.7484 685.3591 690.2335 695.2240 737.0755 743.5973 777.8618 780.0734 805.8812 886.6279 886.8287 923.9112 975.8406 975.8591 995.5741 996.6865 1009.7277 1009.7677 1032.0055 1037.1802 1074.0818 1110.9736 1114.1799 1120.3602 1174.3345 1174.5787 1204.8868 1229.8727 1249.8804 1262.7108 1264.7094 1360.1918 1362.5512 1405.4302 1414.3569 1422.4051 1449.8132 1456.7354 1507.1148 1516.3415 1548.4240 1567.7574 1576.7324 1598.4599 1599.0118 3141.5153 3141.5966 3154.0752 3154.0808 3166.0628 3166.1079 3177.5965 3177.6537 3397.2263 3407.5498 10.7315 10.0764 6.5575 8.9054 29.8014 7.4491 4.4264 5.4164 10.9047 5.5301 15.8203 5.6423 6.7141 8.4816 9.8885 5.6224 7.5035 9.4590 8.0936 3.4818 3.5578 7.0199 4.2608 4.4091 6.3820 6.6761 6.5332 2.0424 5.0765 7.3272 1.0700 7.5319 1.8927 3.1680 2.3086 1.4311 1.5356 7.9053 1.3723 1.3749 6.7460 1.3624 1.3622 7.5347 6.7261 1.3463 1.3465 3.1341 2.8208 2.3734 1.9145 1.8128 2.0142 1.0584 1.0582 3.1347 1.4627 2.4048 1.4518 1.5469 8.0937 7.7421 2.1271 2.2464 3.0492 2.3358 2.7233 9.5901 2.1956 7.8239 6.5137 7.2535 6.5908 6.5018 1.0861 1.0861 1.0902 1.0902 1.0950 1.0950 1.1004 1.1005 1.0838 1.0798 0.0006 0.0033 0.0036 0.0087 0.1251 0.0422 0.0274 0.0471 0.1852 0.1013 0.3330 0.1626 0.2266 0.3633 0.5185 0.3104 0.4502 0.7763 0.8173 0.3918 0.4178 0.9323 0.6028 0.6442 1.0485 1.5551 1.5446 0.4982 1.3065 1.9830 0.2961 2.1142 0.5390 1.0141 0.7521 0.5102 0.5505 3.0249 0.6356 0.6371 3.3928 0.7644 0.7643 4.4001 3.9367 0.8087 0.8089 1.9666 1.7879 1.6132 1.3923 1.3259 1.4896 0.8599 0.8602 2.6813 1.3036 2.2134 1.3639 1.4578 8.8226 8.4687 2.4755 2.6476 3.6349 2.8928 3.4049 12.8341 2.9744 11.0524 9.4327 10.6246 9.9218 9.7946 6.3153 6.3157 6.3899 6.3899 6.4668 6.4670 6.5466 6.5470 7.3697 7.3873 0.4903 0.0000 2.2468 1.7108 0.0001 6.2019 0.0000 5.6738 0.0000 0.0001 5.8465 0.6140 0.0000 2.4701 0.0000 0.0019 78.1824 0.0000 7.5394 5.2478 0.0000 0.0003 14.4145 0.0001 28.1963 0.0000 11.4642 0.0002 36.9595 14.8981 193.9062 0.0054 0.0005 42.4920 0.0001 116.4145 0.0001 5.3173 2.0347 0.0013 0.0000 0.3364 3.8801 76.1693 0.0002 2.7802 0.0765 0.0001 22.0195 0.0000 11.5030 0.0001 14.5450 9.1866 0.0019 0.0000 29.2324 0.0001 17.8999 0.0000 1.1062 0.0000 390.7802 0.0001 548.2703 0.0000 83.5624 416.5896 0.0001 0.0000 105.7143 0.0001 22.9173 0.0016 0.1154 6.5225 0.1373 6.5817 0.3019 13.0709 43.3357 0.4103 0.0194 281.1114 35 35 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 1 0.00 0.00 0.19 0.00 0.00 0.19 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.23 0.00 0.00 -0.23 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.27 0.00 0.00 -0.27 0.00 0.00 -0.18 0.00 0.00 -0.18 0.00 0.00 -0.29 0.00 0.00 -0.29 0.00 0.00 -0.08 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.37 0.00 0.00 -0.37 0.00 0.00 -0.21 0.00 0.00 -0.21 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 -0.44 0.00 0.00 0.44 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 -0.18 0.00 0.00 0.18 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.13 0.00 0.00 -0.13 0.00 0.00 0.11 0.00 0.00 -0.11 0.00 0.00 0.19 0.00 0.00 -0.18 0.00 0.00 -0.09 0.00 0.00 0.09 0.00 0.00 0.25 0.00 0.00 -0.25 0.00 0.00 0.18 0.00 0.00 -0.18 0.00 0.00 0.14 0.00 0.00 -0.14 0.00 0.00 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0.00 0.15 -0.10 0.00 -0.15 0.10 0.00 0.01 -0.07 0.00 -0.01 0.07 0.00 0.12 -0.13 0.00 -0.12 0.13 0.00 0.10 -0.13 0.00 -0.10 0.13 0.00 0.20 -0.08 0.00 -0.20 0.08 0.00 0.07 -0.10 0.00 -0.07 0.10 0.00 0.20 0.01 0.00 -0.20 -0.01 0.00 0.06 -0.01 0.00 -0.06 0.01 0.00 0.13 0.04 0.00 -0.13 -0.04 0.00 0.03 -0.13 0.00 -0.03 0.13 0.00 -0.10 -0.11 0.00 0.10 0.11 0.00 0.24 0.04 0.00 -0.24 -0.04 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.13 0.10 0.00 -0.13 -0.10 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.24 0.00 0.00 -0.24 0.00 0.00 0.38 0.00 0.00 0.38 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 -0.20 0.00 0.00 -0.20 0.00 0.00 0.38 0.00 0.00 0.38 0.00 0.00 0.19 0.00 0.00 0.19 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 0.08 0.00 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