Gaussian 09 GINC-KIMIK2075 CBGUSER 000223311 EM64L-G09RevD.01 3-Dec-2017 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 316.08469999999977 0 1 AuxInfo=1/0/N:9,7,8,20,19,5,6,18,17,13,4,15,14,11,16,10,12,1,2,3/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:37BrO1OCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s2s4;s10;s3s11;s11;s12;s14;s1s13s15;s14;s15;s17;s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s17;s18;s3;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29080.inp" -scrdir="/scratch/" chk=000223311.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 000223311 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 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 14 15 15 17 17 18 18 19 19 20 16 10 12 35 5 6 10 21 7 22 23 8 24 25 9 26 27 9 28 29 30 31 11 12 13 14 16 32 15 17 16 18 19 33 20 34 20 36 37 1.9072 1.2141 1.368 1.0006 1.5406 1.5426 1.525 1.1184 1.5335 1.1102 1.1054 1.534 1.1077 1.1082 1.5351 1.1063 1.1067 1.5352 1.1067 1.1061 1.1053 1.1074 1.4975 1.3844 1.4289 1.4426 1.3713 1.1003 1.4199 1.4275 1.4338 1.4303 1.3719 1.0928 1.3736 1.0925 1.4242 1.0891 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 12 5 5 5 6 6 10 4 4 4 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 9 9 28 7 7 7 8 8 30 2 2 4 10 10 12 3 3 11 11 11 16 12 12 15 14 14 16 1 1 13 14 14 19 15 15 20 17 17 20 18 18 19 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 35 6 10 21 10 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 9 28 29 28 29 29 8 30 31 30 31 31 4 11 11 12 13 13 11 14 14 16 32 32 15 17 17 16 18 18 13 15 15 19 33 33 20 34 34 20 36 36 19 37 37 112.2947 111.007 109.4615 108.8053 108.5822 108.6451 110.3347 110.9864 109.359 110.0876 110.1322 110.1768 105.9751 110.8476 109.5047 109.6762 110.0632 109.8933 106.768 111.3003 109.6656 109.9234 109.909 109.8103 106.0989 111.2983 109.8467 109.6785 109.7776 109.9298 106.1799 111.1509 110.0283 109.6484 110.0355 109.6822 106.1716 121.9509 119.3102 118.7167 125.8761 116.2549 117.856 117.6078 120.1081 122.2826 121.2373 116.9932 121.7681 118.8721 121.4946 119.6332 117.9062 118.4567 123.6368 118.2168 119.9547 121.828 120.7288 118.4376 120.8336 120.6806 119.3753 119.944 119.7746 121.1755 119.05 120.7258 120.5843 118.6899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 35 35 6 6 6 10 10 10 21 21 21 5 5 5 10 10 10 21 21 21 5 5 6 6 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 2 2 4 4 10 10 13 13 10 10 12 12 3 3 11 11 11 11 32 32 12 12 17 17 12 12 15 15 14 14 18 18 14 14 16 16 14 14 33 33 15 15 34 34 17 17 36 36 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 11 14 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 2 11 2 11 2 11 9 26 27 9 26 27 9 26 27 9 28 29 9 28 29 9 28 29 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 12 13 12 13 3 14 3 14 16 32 16 32 15 17 15 17 1 15 1 15 16 18 16 18 19 33 19 33 1 13 1 13 20 34 20 34 20 36 20 36 19 37 19 37 18 37 18 37 179.3406 -0.2326 55.8299 -65.8726 178.0811 175.6799 53.9774 -62.0689 -63.678 174.6195 58.5732 -55.8695 -177.4924 65.6548 -176.2421 62.135 -54.7178 63.7342 -57.8887 -174.7415 -41.4966 136.7767 79.8298 -101.8968 -161.2036 17.0697 -55.7199 -177.5545 66.166 65.5293 -56.3053 -172.5848 -177.9192 60.2462 -56.0333 55.8543 -65.9366 177.7227 177.1488 55.358 -60.9828 -65.5424 172.6668 56.326 55.6318 177.7744 -65.8073 177.325 -60.5324 55.8859 -66.3197 55.8229 172.2411 -55.7495 -177.8879 65.6699 66.0815 -56.0569 -172.4991 -177.4719 60.3897 -56.0526 -155.4682 23.1848 26.212 -155.1351 0.3528 179.9162 -178.2807 1.2826 179.6441 -0.7829 -1.5904 177.9825 179.2923 -0.8234 -0.2603 179.6239 -179.3657 0.8718 1.0819 -178.6806 -0.4963 179.6768 179.6173 -0.2096 -179.7239 0.2532 0.1595 -179.8635 -179.5664 0.1921 0.2507 -179.9908 0.1346 -179.9045 -179.6816 0.2793 -0.0276 179.9828 179.9959 0.0063 -0.0045 179.9687 -179.9651 0.0081 -0.0507 179.9757 179.9392 -0.0345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 11781 NPrTT= 59452 LenC2= 10495 LenP2D= 33902. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 235 RedAO= T EigKep= 2.10D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00464 0.00490 0.00565 0.00593 0.01142 0.01440 0.01687 0.01701 0.01755 0.01773 0.01830 0.01916 0.01940 0.01956 0.02005 0.02072 0.02100 0.02110 0.02171 0.02180 0.02269 0.02540 0.03497 0.03695 0.03928 0.04004 0.04203 0.04738 0.04810 0.04821 0.05251 0.05499 0.05583 0.05999 0.06459 0.08024 0.08037 0.08048 0.08126 0.08132 0.08350 0.08536 0.12033 0.12072 0.13984 0.15365 0.15774 0.15969 0.16000 0.16015 0.16027 0.16388 0.17280 0.18183 0.21069 0.21981 0.22662 0.23287 0.24223 0.24356 0.24806 0.25006 0.25041 0.25463 0.26039 0.27208 0.27371 0.27827 0.28520 0.28903 0.29184 0.29647 0.31708 0.32516 0.32610 0.32795 0.32880 0.32952 0.32972 0.32997 0.33018 0.33085 0.33158 0.33293 0.33686 0.34494 0.34521 0.34704 0.34923 0.37120 0.38483 0.39154 0.39556 0.40679 0.40739 0.42836 0.45050 0.47922 0.48478 0.48865 0.49922 0.51100 0.64872 0.84716 RFO step: Lambda=-4.98215344D-08. 1 2 0.00078210 0.00000080 0.00000053 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 3.72035 2.40024 2.64675 1.86864 2.93709 2.95375 2.88977 2.08556 2.92098 2.09038 2.09339 2.92135 2.09003 2.09470 2.92336 2.09259 2.09808 2.92364 2.09725 2.09337 2.09284 2.09679 2.85688 2.66254 2.71738 2.73776 2.61342 2.06698 2.74303 2.70989 2.71833 2.70409 2.63910 2.07680 2.63914 2.06722 2.69606 2.06863 2.06897 1.94690 1.92480 1.92786 1.90980 1.90562 1.87993 1.91519 1.93839 1.89857 1.91481 1.92518 1.92139 1.86390 1.93906 1.91460 1.88939 1.92321 1.91699 1.87933 1.94593 1.91401 1.91104 1.92315 1.90452 1.86329 1.94681 1.90714 1.91158 1.90722 1.92472 1.86446 1.93799 1.92513 1.90458 1.92370 1.90466 1.86619 2.08592 2.06408 2.13264 2.21291 2.01040 2.05984 2.06883 2.09702 2.11705 2.12573 2.02861 2.12880 2.08823 2.12873 2.06621 2.04847 2.07411 2.16061 2.05771 2.09897 2.12650 2.12108 2.11397 2.04801 2.11597 2.06817 2.09904 2.09158 2.09679 2.09480 2.09740 2.09491 2.09087 3.04214 -0.07466 0.98123 -1.14077 3.10934 3.08928 0.96729 -1.06579 -1.08368 3.07751 1.04444 -0.97654 -3.10725 1.12972 -3.09785 1.05463 -0.99159 1.10659 -1.02412 -3.07033 -0.74329 2.36199 1.37617 -1.80174 -2.85030 0.25497 -0.98397 -3.11880 1.12533 1.12238 -1.01244 -3.05150 -3.10825 1.04011 -0.99895 0.97244 -1.13821 3.10816 3.09814 0.98749 -1.04932 -1.11746 3.05508 1.01826 0.96714 3.10497 -1.13301 3.09670 -1.04866 0.99654 -1.14597 0.99185 3.03706 -0.96256 -3.10121 1.13756 1.14805 -0.99061 -3.03503 -3.09070 1.05383 -0.99059 -2.84631 0.28578 0.33117 -2.81993 0.05336 -3.11333 -3.07849 0.03801 3.12533 -0.02662 -0.02489 3.10635 3.08979 -0.05886 -0.02631 3.10823 -3.13720 -0.00063 0.01535 -3.13126 0.00039 -3.14029 -3.13440 0.00811 3.14103 -0.01838 -0.00753 3.11624 -3.13396 0.01277 0.00667 -3.12979 -0.00276 3.13954 3.13981 -0.00107 0.00138 3.13685 -3.12304 0.01243 -0.00351 3.14145 3.13737 -0.00086 0.00426 -3.14068 -3.13122 0.00702 -0.00001 0.00002 0.00004 0.00002 0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 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 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00041 0.00029 -0.00025 -0.00032 -0.00012 -0.00019 0.00010 0.00014 -0.00001 0.00002 0.00016 0.00011 0.00023 0.00018 0.00013 0.00018 0.00009 0.00014 -0.00006 -0.00002 -0.00002 0.00003 0.00003 0.00006 -0.00002 0.00001 -0.00008 -0.00014 -0.00013 -0.00018 -0.00005 -0.00002 0.00000 0.00003 0.00003 0.00001 0.00000 -0.00002 0.00006 0.00006 0.00003 0.00003 -0.00005 -0.00005 -0.00003 -0.00003 -0.00006 -0.00001 0.00009 0.00006 0.00006 -0.00013 -0.00010 -0.00002 0.00003 0.00000 -0.00004 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00008 -0.00003 -0.00018 -0.00003 0.00005 -0.00001 0.00000 0.00003 -0.00010 -0.00002 -0.00004 -0.00002 -0.00006 0.00000 -0.00004 0.00000 -0.00001 -0.00005 -0.00001 -0.00015 0.00000 0.00012 0.00013 -0.00008 -0.00005 -0.00007 0.00003 0.00004 -0.00007 0.00014 0.00001 0.00012 0.00009 -0.00010 -0.00006 -0.00006 0.00001 -0.00006 -0.00005 0.00002 0.00002 0.00007 -0.00005 -0.00004 -0.00003 0.00002 0.00004 0.00006 -0.00002 -0.00004 0.00001 0.00000 0.00003 0.00003 0.00005 -0.00010 0.00005 -0.00020 0.00007 0.00013 0.00004 0.00000 -0.00004 -0.00013 0.00020 -0.00007 -0.00001 0.00009 -0.00008 -0.00003 0.00003 0.00000 -0.00008 -0.00002 0.00009 0.00003 0.00005 -0.00008 0.00002 -0.00008 0.00006 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00293 -0.00316 0.00002 0.00005 -0.00009 0.00007 0.00010 -0.00004 -0.00013 -0.00010 -0.00024 -0.00009 -0.00005 -0.00010 0.00003 0.00007 0.00002 -0.00002 0.00002 -0.00003 -0.00110 -0.00117 -0.00114 -0.00121 -0.00095 -0.00102 -0.00001 0.00001 -0.00001 -0.00010 -0.00009 -0.00010 0.00005 0.00006 0.00004 0.00009 0.00013 0.00010 0.00018 0.00021 0.00018 0.00001 0.00004 0.00001 0.00004 0.00000 0.00002 -0.00001 -0.00006 -0.00003 0.00009 0.00005 0.00007 -0.00004 0.00003 -0.00003 -0.00011 -0.00005 -0.00010 0.00000 0.00006 0.00001 0.00135 0.00087 0.00141 0.00094 -0.00122 -0.00099 -0.00073 -0.00050 0.00060 0.00049 0.00016 0.00006 0.00058 0.00065 0.00034 0.00041 0.00036 0.00034 0.00047 0.00045 0.00016 0.00025 0.00009 0.00017 -0.00026 -0.00033 -0.00018 -0.00025 -0.00052 -0.00050 -0.00060 -0.00059 -0.00008 -0.00005 0.00002 0.00004 0.00009 0.00004 0.00015 0.00011 -0.00002 -0.00001 -0.00005 -0.00004 0.00002 0.00001 0.00006 0.00005 3.72029 2.40024 2.64684 1.86869 2.93715 2.95362 2.88967 2.08553 2.92101 2.09038 2.09336 2.92137 2.09005 2.09471 2.92335 2.09258 2.09806 2.92364 2.09724 2.09334 2.09282 2.09679 2.85696 2.66251 2.71720 2.73773 2.61347 2.06697 2.74303 2.70992 2.71822 2.70408 2.63906 2.07678 2.63908 2.06722 2.69602 2.06862 2.06896 1.94684 1.92479 1.92771 1.90980 1.90574 1.88007 1.91511 1.93834 1.89850 1.91484 1.92522 1.92132 1.86404 1.93907 1.91472 1.88948 1.92311 1.91693 1.87927 1.94594 1.91395 1.91099 1.92317 1.90454 1.86336 1.94676 1.90710 1.91155 1.90724 1.92477 1.86451 1.93796 1.92509 1.90459 1.92370 1.90468 1.86622 2.08597 2.06398 2.13269 2.21271 2.01047 2.05997 2.06888 2.09703 2.11701 2.12560 2.02881 2.12873 2.08822 2.12882 2.06613 2.04844 2.07414 2.16061 2.05763 2.09895 2.12659 2.12110 2.11402 2.04793 2.11599 2.06810 2.09910 2.09160 2.09677 2.09480 2.09737 2.09492 2.09088 3.03920 -0.07782 0.98125 -1.14072 3.10925 3.08935 0.96739 -1.06583 -1.08381 3.07741 1.04420 -0.97662 -3.10729 1.12963 -3.09782 1.05470 -0.99157 1.10658 -1.02409 -3.07036 -0.74439 2.36081 1.37504 -1.80294 -2.85125 0.25395 -0.98398 -3.11879 1.12532 1.12228 -1.01253 -3.05160 -3.10821 1.04017 -0.99891 0.97253 -1.13809 3.10826 3.09832 0.98770 -1.04914 -1.11745 3.05512 1.01828 0.96719 3.10497 -1.13299 3.09668 -1.04872 0.99651 -1.14588 0.99190 3.03713 -0.96259 -3.10119 1.13753 1.14794 -0.99065 -3.03513 -3.09071 1.05389 -0.99059 -2.84496 0.28665 0.33258 -2.81900 0.05214 -3.11432 -3.07922 0.03751 3.12593 -0.02613 -0.02472 3.10641 3.09036 -0.05821 -0.02597 3.10864 -3.13684 -0.00028 0.01582 -3.13081 0.00055 -3.14004 -3.13431 0.00829 3.14078 -0.01871 -0.00772 3.11599 -3.13447 0.01227 0.00606 -3.13038 -0.00283 3.13949 3.13983 -0.00103 0.00146 3.13689 -3.12289 0.01254 -0.00353 3.14143 3.13732 -0.00090 0.00428 -3.14067 -3.13116 0.00707 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000009 0.004164 0.000782 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.382880e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 14 15 15 17 17 18 18 19 19 20 16 10 12 35 5 6 10 21 7 22 23 8 24 25 9 26 27 9 28 29 30 31 11 12 13 14 16 32 15 17 16 18 19 33 20 34 20 36 37 1.9687 1.2702 1.4006 0.9888 1.5542 1.5631 1.5292 1.1036 1.5457 1.1062 1.1078 1.5459 1.106 1.1085 1.547 1.1074 1.1103 1.5471 1.1098 1.1078 1.1075 1.1096 1.5118 1.409 1.438 1.4488 1.383 1.0938 1.4515 1.434 1.4385 1.4309 1.3966 1.099 1.3966 1.0939 1.4267 1.0947 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 12 5 5 5 6 6 10 4 4 4 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 9 9 28 7 7 7 8 8 30 2 2 4 10 10 12 3 3 11 11 11 16 12 12 15 14 14 16 1 1 13 14 14 19 15 15 20 17 17 20 18 18 19 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 35 6 10 21 10 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 9 28 29 28 29 29 8 30 31 30 31 31 4 11 11 12 13 13 11 14 14 16 32 32 15 17 17 16 18 18 13 15 15 19 33 33 20 34 34 20 36 36 19 37 37 111.5491 110.2832 110.4582 109.4237 109.1841 107.7123 109.7323 111.0614 108.7799 109.7107 110.3046 110.0875 106.7937 111.0997 109.6987 108.2538 110.1918 109.8353 107.6774 111.4933 109.6648 109.4948 110.1885 109.1208 106.7589 111.544 109.271 109.5252 109.2759 110.2786 106.8254 111.0385 110.3019 109.1245 110.2197 109.1287 106.9247 119.5143 118.263 122.1911 126.7907 115.1873 118.0199 118.5354 120.1507 121.2982 121.7951 116.2308 121.9714 119.6466 121.9674 118.3849 117.3685 118.8375 123.794 117.8981 120.2619 121.8394 121.5288 121.1216 117.3422 121.2364 118.4976 120.2659 119.8386 120.1374 120.0231 120.172 120.0296 119.7981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 35 35 6 6 6 10 10 10 21 21 21 5 5 5 10 10 10 21 21 21 5 5 6 6 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 2 2 4 4 10 10 13 13 10 10 12 12 3 3 11 11 11 11 32 32 12 12 17 17 12 12 15 15 14 14 18 18 14 14 16 16 14 14 33 33 15 15 34 34 17 17 36 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 11 14 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 2 11 2 11 2 11 9 26 27 9 26 27 9 26 27 9 28 29 9 28 29 9 28 29 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 12 13 12 13 3 14 3 14 16 32 16 32 15 17 15 17 1 15 1 15 16 18 16 18 19 33 19 33 1 13 1 13 20 34 20 34 20 36 20 36 19 37 19 37 18 37 18 174.3016 -4.2774 56.2201 -65.3612 178.1522 177.0028 55.4215 -61.0651 -62.0901 176.3286 59.842 -55.9514 -178.0322 64.7284 -177.4936 60.4256 -56.8138 63.4031 -58.6776 -175.917 -42.5871 135.3319 78.849 -103.232 -163.3102 14.6088 -56.3774 -178.6939 64.4767 64.3079 -58.0085 -174.838 -178.0897 59.5939 -57.2355 55.7166 -65.2148 178.0845 177.5103 56.5789 -60.1218 -64.0257 175.0429 58.3422 55.4132 177.9016 -64.9168 177.4277 -60.0839 57.0977 -65.6593 56.8291 174.0106 -55.1504 -177.6863 65.1772 65.7782 -56.7577 -173.8942 -177.0843 60.3797 -56.7568 -163.0814 16.3737 18.9746 -161.5702 3.0571 -178.3809 -176.3844 2.1776 179.0684 -1.5253 -1.4259 177.9805 177.0318 -3.3727 -1.5073 178.0883 -179.7482 -0.0358 0.8794 -179.4082 0.0223 -179.9251 -179.5877 0.4649 179.9679 -1.053 -0.4316 178.5475 -179.5624 0.7318 0.3821 -179.3236 -0.1581 179.8823 179.8981 -0.0615 0.0789 179.7283 -178.9373 0.7122 -0.2008 179.9916 179.7581 -0.0494 0.2441 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.08469999999977 AuxInfo=1/0/N:9,7,8,20,19,5,6,18,17,13,4,15,14,11,16,10,12,1,2,3/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:37BrO1OCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s2s4;s10;s3s11;s11;s12;s14;s1s13s15;s14;s15;s17;s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s17;s18;s3;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.328728 0.000000 6.061145 4.048531 0.000000 6.645504 2.399866 2.753159 0.000000 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5.877712 3.415092 2.832643 2.836088 2.179222 2.179407 1.109576 4.576810 5.967670 6.515152 7.061191 7.962565 8.813776 8.362090 8.764577 10.222065 10.153416 10.818144 4.060129 2.670821 3.840122 3.844114 2.664637 2.500350 3.091716 3.092818 2.499968 1.781330 0.000000 2.995524 2.330571 4.567814 4.090545 4.738046 5.029350 6.252687 6.476855 6.904521 2.594008 2.157436 3.409176 1.093798 3.930681 3.467813 2.170461 5.364603 4.697432 6.202018 5.919776 4.512218 4.673905 4.546414 5.049803 4.977934 6.860779 6.580506 6.804002 7.203080 7.978021 6.949209 0.000000 6.446819 6.457080 2.609822 5.443648 6.790965 5.849314 7.396184 6.550602 7.694349 5.304636 4.186280 2.784092 4.941993 2.212076 3.487900 4.675978 1.098994 3.921543 2.137294 3.423252 4.667736 7.567693 6.837916 5.139381 6.713335 8.407972 6.905409 5.948316 7.109285 8.307548 8.435429 6.013187 0.000000 2.756097 6.882956 5.915023 7.571258 8.639731 8.401160 9.896768 9.693470 10.540834 6.425992 4.965146 4.679847 4.139314 3.467616 2.176693 2.762906 3.917399 1.093924 3.441910 2.164972 7.316488 9.006011 8.329371 7.899294 8.774342 10.690174 9.757669 9.542994 10.364122 11.466818 10.929003 4.870190 5.015407 0.000000 6.642165 5.181519 0.988840 3.818286 5.222706 4.068760 5.742295 4.726293 5.908767 3.965181 3.252992 1.989193 4.425132 2.514914 3.954776 4.689578 2.430733 4.901265 3.781678 4.841104 3.068736 5.992248 5.460259 3.390341 4.990047 6.799780 5.337158 4.170050 5.297455 6.541716 6.637344 5.362865 1.827938 5.942687 0.000000 6.649127 8.310390 4.955235 7.698446 9.005873 8.190562 9.727103 8.985314 10.114573 7.290639 5.931132 4.683149 6.193940 3.460240 3.950325 5.387653 2.164203 3.436175 1.094671 2.190115 6.971613 9.738234 8.911213 7.446008 8.971134 10.697248 9.221059 8.399283 9.523939 10.746329 10.828868 7.276073 2.451138 4.343614 4.261760 0.000000 5.223063 8.498059 6.231006 8.569597 9.785860 9.253158 10.801842 10.327849 11.345735 7.746732 6.240251 5.399867 5.906421 3.951176 3.454335 4.690602 3.431871 2.163223 2.187837 1.094853 8.047801 10.352679 9.544338 8.587258 9.840011 11.692471 10.449985 9.937806 10.934514 12.133461 11.912687 6.850157 4.316445 2.495846 5.856156 2.518501 0.000000 0.4618489 0.1387677 0.1109366 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= 230 230 230 230 230 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11781 NPrTT= 59452 LenC2= 10423 LenP2D= 33569. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 235 RedAO= T EigKep= 2.21D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 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= 230 230 230 230 230 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -820.393726476934 -820.403743126948 -0.010016650013 -820.642575245216 -0.238832118269 -817.853795590482 2.788779654734 -820.499005662704 -2.645210072222 -820.746069664725 -0.247064002020 -820.763226812866 -0.017157148141 -820.766634882014 -0.003408069148 -820.767149176067 -0.000514294053 -820.767190327706 -0.000041151639 -820.767193575915 -0.000003248208 -820.767193955616 -0.000000379701 -820.767194002435 -0.000000046819 -820.767194008758 -0.000000006323 -820.767194009186 -0.000000000428 -820.767194009249 -0.000000000062 -820.767194009254 -0.000000000005 -820.767194009 17 8.085781672018e+02 -4.827488171116e+03 1.737207639568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=391249444. IVT= 187119 IEndB= 187119 NGot= 402653184 MDV= 17975751 LenX= 17975751 LenY= 17920085 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= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.23932400e-01 -1.69295970e+00 1.34938326e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012293647 0.017016697 -0.007851012 -0.024918138 0.046408205 -0.055239763 -0.005406933 -0.029524128 0.013385636 0.001925661 0.004596066 0.006734923 -0.003364304 0.006216072 -0.002802100 0.002323685 -0.008238161 -0.005020125 -0.004806377 0.004371607 0.003113258 -0.002596408 -0.006034690 -0.002259713 -0.005863104 -0.002757320 0.002660721 0.022052917 -0.044012519 0.053493709 0.003480539 0.011007146 -0.006734167 0.012588399 -0.000181319 0.004295161 -0.011464167 0.006088467 -0.004952336 -0.011219986 -0.005590005 0.001557141 0.010923078 0.009964257 -0.004169347 0.002080594 -0.007832651 0.003875637 -0.017470525 0.003742793 -0.003637916 -0.003490562 0.013481216 -0.007235453 0.015724880 -0.005430655 0.004182692 0.009379435 -0.012611773 0.007396482 -0.003996110 0.002097377 -0.008451156 0.000752415 -0.001766267 0.001194089 0.001290511 0.001003617 0.001194277 -0.001769355 0.001071796 0.000292918 -0.000935408 0.002112965 0.000625457 -0.000741902 0.000883660 0.000265235 0.001429944 -0.001593077 0.001359351 0.001198691 0.000567985 0.002054253 -0.000393511 -0.001168599 -0.000921545 -0.001219229 -0.000847205 0.001157520 0.000684076 0.000948995 -0.001608680 0.001686416 -0.003444124 0.001877506 0.002949733 -0.006142942 0.003486272 -0.000563866 0.001120832 -0.000665860 -0.005927053 0.007432766 -0.004500221 0.000579267 -0.003483620 0.001918222 0.002803048 0.000526536 -0.000071067 0.055239763 0.011861554 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -820.779044561123 -820.779063003405 -0.000018442282 -820.779062982770 0.000000020636 -820.779063131328 -0.000000148558 -820.779063168845 -0.000000037518 -820.779063177164 -0.000000008319 -820.779063177682 -0.000000000518 -820.779063177706 -0.000000000024 -820.779063177729 -0.000000000023 -820.779063178 9 8.077491918439e+02 -4.784651712440e+03 1.716296650251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=391249444. IVT= 187119 IEndB= 187119 NGot= 402653184 MDV= 17975751 LenX= 17975751 LenY= 17920085 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= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822275 -18.749123 -10.000394 -9.985368 -9.967707 -9.950948 -9.950198 -9.941103 -9.934448 -9.933610 -9.930994 -9.927921 -9.925416 -9.897802 -9.887803 -9.886312 -9.884218 -9.883660 -9.882223 -1.003186 -0.944724 -0.824922 -0.780493 -0.757066 -0.746885 -0.711263 -0.706570 -0.679061 -0.667051 -0.660706 -0.607540 -0.594230 -0.564561 -0.555355 -0.539411 -0.527710 -0.506339 -0.483204 -0.480808 -0.456375 -0.441762 -0.420942 -0.418432 -0.414311 -0.408307 -0.399483 -0.385655 -0.382466 -0.380670 -0.360676 -0.357308 -0.356877 -0.350527 -0.346013 -0.333443 -0.324900 -0.323895 -0.321235 -0.319823 -0.303799 -0.291886 -0.287421 -0.269588 -0.266029 -0.261681 -0.257768 -0.254410 -0.251929 -0.244321 -0.203144 -0.198826 -0.104728 -0.082110 -0.051329 -0.040271 -0.020276 0.002639 0.039175 0.044596 0.054689 0.057093 0.082684 0.095839 0.105135 0.108584 0.114332 0.115968 0.119217 0.123251 0.130919 0.133609 0.143652 0.148910 0.159039 0.171138 0.176975 0.181413 0.182729 0.188855 0.194323 0.199741 0.202623 0.203904 0.209272 0.213357 0.217276 0.220584 0.225115 0.226427 0.232307 0.241216 0.245332 0.249984 0.263123 0.272956 0.280825 0.284785 0.297256 0.305887 0.312362 0.314054 0.319393 0.324610 0.328813 0.333057 0.339372 0.341087 0.349658 0.353155 0.361163 0.368810 0.369106 0.373242 0.374656 0.377562 0.381156 0.387389 0.395100 0.401686 0.407008 0.416968 0.422343 0.423931 0.429745 0.434310 0.455811 0.463549 0.469023 0.473955 0.480039 0.484397 0.490242 0.501277 0.516839 0.521283 0.541967 0.545174 0.550904 0.562219 0.574218 0.582334 0.584180 0.600317 0.617217 0.644404 0.653522 0.672263 0.688536 0.704127 0.723470 0.748866 0.755017 0.765775 0.789121 0.803353 0.825376 0.860972 0.867980 0.881465 0.896763 0.913900 0.922082 0.932986 0.958530 0.969030 0.985099 0.989673 0.996167 1.013894 1.032458 1.061151 1.087378 1.101226 1.105196 1.116286 1.121521 1.132761 1.147113 1.163459 1.173820 1.182866 1.195103 1.202247 1.219435 1.233174 1.249442 1.295572 1.308149 1.380115 1.390915 1.442028 1.453719 1.490522 1.711784 1.746700 8.086648 22.276100 22.452485 22.491080 22.543937 22.550122 22.579778 22.609223 22.611029 22.643810 22.662132 22.676964 22.682745 22.692455 22.702197 22.732400 22.747918 22.786062 41.500524 41.568174 29.116276 29.116738 15.954934 15.955266 15.955303 15.953096 15.953463 15.954376 15.952833 15.955374 15.955385 15.953832 15.952816 15.956322 15.957795 15.958298 15.958457 15.958451 15.957536 2.570667 2.601046 1.475818 1.358559 1.186091 1.313062 1.475640 1.642299 1.505172 1.583063 1.401208 1.609938 1.547957 1.639245 1.526946 1.361567 1.351346 1.476304 1.307406 1.352556 1.435154 1.329460 1.429030 1.325918 1.217082 1.207106 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1.944227 2.649209 2.054404 2.071183 1.947743 2.099101 1.836106 3.472736 2.606544 2.443924 2.420702 2.222079 1.926434 2.173427 2.107757 2.198165 2.211208 2.447330 2.249459 2.429997 2.626471 2.699620 2.607220 2.913961 2.824191 2.903032 2.799521 2.970497 3.108756 2.990503 2.926599 2.925661 2.999597 2.972542 2.812004 2.951214 2.971151 2.766184 2.695022 2.677255 2.983675 2.688735 2.891202 2.960818 2.799666 2.935834 2.732483 2.754714 2.748856 2.904752 2.808897 2.853016 2.839299 2.796833 2.875026 2.888841 3.070120 5.086118 5.158265 3.530993 57.407653 57.408299 57.416273 57.409892 57.399448 57.409227 57.410360 57.410708 57.406018 57.402945 57.367365 57.394024 57.386338 57.387744 57.396828 57.388962 57.378165 105.845583 105.842617 8.077491918439D+02 PT4337.200S Sun Dec 3 15:29:22 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Br O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.023752 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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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.21407 0.78775 1.25123 1.12533 1.28154 0.43840 0.34836 0.48675 0.02276 0.01372 0.01860 1.13253 0.85914 0.97539 0.86796 1.31948 1.01336 1.03289 0.42925 0.29498 0.28878 1.13229 0.85944 0.94659 0.90380 1.17070 1.04248 1.24635 0.40286 0.25480 0.46149 1.17430 0.81400 0.72314 0.60930 0.87188 0.87497 0.88944 0.04034 0.01531 0.12388 1.17429 0.81420 0.72082 0.64673 0.86378 0.88082 0.91259 0.10959 0.14312 0.17850 1.17431 0.81419 0.72382 0.64071 0.88647 0.87840 0.88582 0.13796 0.13730 0.15920 1.17430 0.81425 0.72279 0.62377 0.88417 0.88405 0.88467 0.12762 0.11964 0.16472 1.17431 0.81424 0.72334 0.62395 0.86917 0.88405 0.89880 0.09405 0.15428 0.16367 1.17431 0.81428 0.72353 0.62210 0.88181 0.87096 0.89908 0.14167 0.09527 0.16274 1.17465 0.81364 0.78686 0.43297 0.91685 0.75387 0.77726 0.04515 0.13882 0.09591 1.17432 0.81382 0.74705 0.49531 0.90454 0.87968 0.83301 -0.07312 -0.10590 0.13143 1.17443 0.81368 0.76585 0.40878 0.88676 0.82684 0.81110 0.09216 0.10771 0.17024 1.17437 0.81389 0.75385 0.55372 0.91627 0.90074 0.79941 0.03456 0.18744 0.18747 1.17429 0.81381 0.74503 0.46251 0.89777 0.88617 0.83955 -0.15669 -0.08289 0.11233 1.17435 0.81378 0.75435 0.45705 0.92773 0.86490 0.81390 -0.13593 -0.26781 0.01877 1.17445 0.81380 0.72938 0.80310 0.89858 0.80689 0.83443 0.22021 0.04678 0.19915 1.17435 0.81403 0.74740 0.55076 0.92874 0.87522 0.81636 0.11018 0.14797 0.20488 1.17437 0.81395 0.75404 0.55867 0.91355 0.89789 0.80289 0.06968 0.20310 0.22122 1.17440 0.81410 0.75391 0.54597 0.91608 0.88595 0.80446 0.03338 0.14513 0.20615 1.17441 0.81411 0.75627 0.54166 0.94468 0.86799 0.79161 0.14686 0.04234 0.16552 0.51412 0.22514 0.51068 0.25999 0.51481 0.28395 0.51464 0.26836 0.51197 0.26984 0.51491 0.28389 0.51400 0.29553 0.51377 0.29436 0.51473 0.28506 0.51540 0.28717 0.51305 0.29309 0.50411 0.19549 0.51915 0.29653 0.51079 0.22761 0.48116 0.15623 0.51525 0.24740 0.51485 0.24577 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Br O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.011498 -0.213766 -0.420794 -0.136553 -0.444447 -0.438184 -0.399968 -0.399858 -0.385745 0.064019 0.199868 -0.057556 -0.321728 0.308123 0.578916 -0.526767 -0.369894 -0.409359 -0.279547 -0.245455 0.260740 0.229331 0.201236 0.217004 0.218196 0.201196 0.190473 0.191877 0.200209 0.197429 0.193859 0.300396 0.184319 0.261600 0.362604 0.237350 0.239376 0.00000 8.61806565e-01 -1.78813663e+00 1.37226623e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1905 -4.5450 3.4880 6.1336 -115.5746 -125.4471 -131.7799 -3.6777 1.3319 -1.1402 8.6926 -1.1800 -7.5127 -3.6777 1.3319 -1.1402 11.7880 -138.9417 49.8592 -6.8584 -61.6914 35.7966 -20.4497 -51.8598 34.4081 -22.1787 -7628.3887 -1873.3638 -944.8502 -422.8312 388.7772 -378.2903 390.5974 307.3624 437.9292 -1673.7377 -1558.0939 -454.8060 102.2317 114.8541 -119.3312 0 -820.7790632 7.752E-9 1.841E-5 6.4627509,-0.8772683,-5.5854826,-2.7342907,0.9902199,-0.8476888 C01 [X(C17H17Br1O2)] 0.8618066 -1.7881366 1.3722662 @ -0.000001920 -0.000009378 -0.000001500 -0.000002308 0.000006949 -0.000023100 -0.000039271 0.000010319 0.000041547 0.000014992 -0.000011086 -0.000029380 0.000004669 0.000037956 0.000001944 0.000003846 0.000031638 0.000017861 -0.000000903 -0.000000581 0.000014949 -0.000009968 -0.000008855 0.000008892 -0.000004706 0.000011193 0.000000835 -0.000017981 -0.000058303 0.000044809 0.000066508 0.000055785 -0.000023426 0.000006966 0.000023578 -0.000030654 -0.000053344 -0.000011981 0.000001758 -0.000030821 -0.000015039 0.000003749 0.000016661 0.000024939 -0.000016030 0.000015553 -0.000052677 0.000021776 0.000015235 0.000010986 -0.000007161 0.000000236 -0.000031017 -0.000002113 -0.000000642 0.000003863 -0.000006832 -0.000013419 -0.000012331 -0.000001887 0.000003811 0.000009253 -0.000001961 0.000004415 -0.000002071 -0.000004657 -0.000000531 -0.000004072 0.000000055 -0.000008111 -0.000009858 0.000001326 -0.000006536 -0.000005982 0.000001001 0.000006411 0.000011986 -0.000003086 0.000005218 0.000011752 -0.000005287 0.000000559 0.000010161 0.000004531 0.000001084 0.000010414 0.000007946 0.000004920 0.000013278 0.000006355 0.000000723 0.000008345 0.000006208 0.000012006 -0.000005078 -0.000011306 0.000013432 -0.000009573 0.000000129 -0.000003150 -0.000006903 -0.000009836 0.000006920 -0.000023738 -0.000002209 -0.000005811 -0.000006267 -0.000000870 -0.000004743 -0.000007607 -0.000004375 316.08469999999977 AuxInfo=1/0/N:9,7,8,20,19,5,6,18,17,13,4,15,14,11,16,10,12,1,2,3/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:37BrO1OCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s2s4;s10;s3s11;s11;s12;s14;s1s13s15;s14;s15;s17;s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s17;s18;s3;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000223311 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H17BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.08469999999977 0 1 AuxInfo=1/0/N:9,7,8,20,19,5,6,18,17,13,4,15,14,11,16,10,12,1,2,3/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:37BrO1OCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s2s4;s10;s3s11;s11;s12;s14;s1s13s15;s14;s15;s17;s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s17;s18;s3;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29793.inp" -scrdir="/scratch/" chk=000223311-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 000223311 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 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000377 0.000079 0.077992 0.028226 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.337624e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1439.8267931155 235 543 235 71 71 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.08469999999977 AuxInfo=1/0/N:9,7,8,20,19,5,6,18,17,13,4,15,14,11,16,10,12,1,2,3/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:37BrO1OCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s2s4;s10;s3s11;s11;s12;s14;s1s13s15;s14;s15;s17;s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s17;s18;s3;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.312362 0.000000 6.195854 4.212539 0.000000 6.772790 2.421874 2.883161 0.000000 7.550834 2.872685 4.319810 1.554241 0.000000 7.697259 3.145017 3.277797 1.563058 2.557957 0.000000 9.014713 4.345264 4.981946 2.555702 1.545718 2.984854 0.000000 9.139515 4.529342 4.119486 2.563733 2.986287 1.545911 2.550517 0.000000 9.726557 4.792274 5.218310 2.999687 2.556288 2.557340 1.546976 1.547124 0.000000 5.347784 1.270155 2.984207 1.529199 2.532898 2.520412 3.905513 3.899158 4.392701 0.000000 4.260110 2.391096 2.415000 2.662182 3.832675 3.576762 5.116651 4.931378 5.646593 1.511795 0.000000 4.797093 3.699217 1.400602 3.199511 4.555664 3.910165 5.566062 5.057278 6.000590 2.611903 1.408957 0.000000 2.887273 2.752847 3.718234 3.898420 4.812211 4.837325 6.236710 6.258320 6.862405 2.490712 1.437976 2.440598 0.000000 4.305137 4.870715 2.469607 4.634008 5.930518 5.331541 6.945410 6.447546 7.425211 3.924399 2.490960 1.448759 2.837681 0.000000 2.966388 5.060119 3.787904 5.447988 6.606541 6.259336 7.808745 7.521952 8.391369 4.404540 2.899461 2.507256 2.465915 1.451548 0.000000 1.968725 4.130650 4.229071 5.096332 6.080160 5.998551 7.449352 7.385925 8.091306 3.790137 2.464945 2.829519 1.382963 2.469005 1.438477 0.000000 5.443009 6.177749 2.912347 5.567960 6.899955 6.117292 7.707552 7.022924 8.108194 5.131303 3.807905 2.520941 4.271388 1.434013 2.478403 3.775756 0.000000 3.266798 6.460912 4.950684 6.849263 8.002670 7.632593 9.172451 8.856420 9.766692 5.835352 4.329802 3.805702 3.791241 2.481584 1.430944 2.531125 2.823480 0.000000 5.593539 7.338734 4.308556 6.920879 8.219567 7.493977 9.062078 8.416664 9.501113 6.374882 4.960854 3.800844 5.126502 2.470071 2.855692 4.293058 1.396552 2.447183 0.000000 4.657181 7.458490 5.161535 7.477197 8.708366 8.163975 9.725603 9.247453 10.257423 6.671569 5.170188 4.305017 4.929475 2.856339 2.463872 3.800465 2.443058 1.396574 1.426693 0.000000 6.890723 3.299867 2.230218 1.103628 2.185066 2.170434 2.809396 2.802923 3.372406 2.167035 2.733644 2.810383 4.082925 4.173398 5.172158 5.085695 4.912034 6.500471 6.275809 6.965818 0.000000 7.620338 2.558936 5.045169 2.178596 1.106180 2.824787 2.190787 3.395142 2.843459 2.724647 4.187760 5.134789 4.973342 6.508475 7.037243 6.323715 7.592972 8.456284 8.894211 9.277534 3.089033 0.000000 7.199161 3.110445 4.575375 2.191855 1.107777 3.520366 2.189205 3.992157 3.516062 2.785269 3.846636 4.608025 4.643574 5.854817 6.404491 5.836903 6.855775 7.751050 8.100830 8.497500 2.519267 1.777331 0.000000 7.456709 3.529488 2.720620 2.198134 3.516786 1.105994 3.986731 2.189375 3.515957 2.762479 3.396603 3.447105 4.685028 4.768237 5.775820 5.688188 5.438925 7.082723 6.791740 7.516066 2.492310 3.830022 4.360975 0.000000 7.772049 2.866978 4.162241 2.181113 2.814436 1.108470 3.385710 2.186653 2.836306 2.711296 3.949232 4.556831 4.999927 5.954617 6.705961 6.245542 6.871676 8.100311 8.212256 8.757431 3.076660 2.628692 3.822767 1.787868 0.000000 9.647137 4.951420 6.030281 3.514288 2.183455 3.989145 1.107352 3.512373 2.191288 4.708953 5.968848 6.525284 6.966135 7.880954 8.658322 8.203096 8.684893 10.019306 10.016248 10.625831 3.820162 2.513481 2.521157 5.034616 4.210458 0.000000 9.151107 4.930066 4.698458 2.831158 2.183425 3.399324 1.110258 2.831668 2.179681 4.245471 5.209194 5.412433 6.403938 6.706650 7.675407 7.494428 7.308125 8.971400 8.638572 9.396003 2.633099 3.102400 2.504812 4.221993 4.070603 1.779863 0.000000 9.280241 5.101032 3.726815 2.840457 3.405257 2.180368 2.834830 1.109816 2.181496 4.240539 5.020245 4.864342 6.426846 6.166771 7.371175 7.429468 6.549109 8.634299 7.928384 8.878445 2.628019 4.081613 4.233804 2.497850 3.098018 3.844659 2.664213 0.000000 9.841713 5.221207 4.790022 3.522011 3.988416 2.182130 3.513324 1.107763 2.192880 4.696378 5.693023 5.772398 6.995435 7.119638 8.210371 8.101040 7.627657 9.518609 9.001757 9.867760 3.811238 4.217432 5.037961 2.523514 2.507802 4.357326 3.843790 1.780605 0.000000 10.764521 5.894626 5.959109 4.001919 3.517239 3.517338 2.192835 2.191915 1.107482 5.449754 6.639557 6.870447 7.895550 8.262443 9.306347 9.089616 8.824075 10.651895 10.211719 11.055843 4.193174 3.855225 4.357879 4.356850 3.848421 2.536543 2.500718 2.501337 2.538915 0.000000 9.874642 4.687283 5.877712 3.415091 2.832642 2.836087 2.179221 2.179407 1.109575 4.576809 5.967669 6.515152 7.061190 7.962565 8.813776 8.362090 8.764577 10.222065 10.153416 10.818144 4.060129 2.670821 3.840122 3.844114 2.664637 2.500350 3.091715 3.092818 2.499968 1.781330 0.000000 2.995523 2.330572 4.567814 4.090545 4.738047 5.029350 6.252688 6.476856 6.904522 2.594009 2.157437 3.409178 1.093798 3.930681 3.467813 2.170461 5.364604 4.697432 6.202019 5.919777 4.512218 4.673905 4.546415 5.049804 4.977934 6.860779 6.580506 6.804002 7.203080 7.978022 6.949209 0.000000 6.446820 6.457080 2.609822 5.443648 6.790966 5.849314 7.396184 6.550603 7.694349 5.304635 4.186280 2.784091 4.941993 2.212076 3.487900 4.675978 1.098994 3.921543 2.137294 3.423253 4.667737 7.567693 6.837916 5.139382 6.713335 8.407972 6.905409 5.948316 7.109284 8.307548 8.435429 6.013188 0.000000 2.756098 6.882956 5.915023 7.571258 8.639731 8.401160 9.896768 9.693471 10.540835 6.425992 4.965146 4.679847 4.139314 3.467616 2.176693 2.762905 3.917399 1.093924 3.441910 2.164971 7.316488 9.006011 8.329371 7.899294 8.774342 10.690174 9.757669 9.542994 10.364122 11.466817 10.929002 4.870190 5.015407 0.000000 6.642166 5.181520 0.988841 3.818287 5.222707 4.068761 5.742296 4.726294 5.908768 3.965181 3.252992 1.989193 4.425132 2.514914 3.954776 4.689579 2.430733 4.901265 3.781678 4.841104 3.068736 5.992248 5.460259 3.390342 4.990047 6.799781 5.337158 4.170050 5.297455 6.541716 6.637345 5.362866 1.827938 5.942687 0.000000 6.649127 8.310390 4.955235 7.698446 9.005874 8.190561 9.727103 8.985314 10.114573 7.290638 5.931132 4.683148 6.193940 3.460239 3.950325 5.387653 2.164202 3.436175 1.094670 2.190115 6.971613 9.738234 8.911213 7.446008 8.971133 10.697248 9.221059 8.399282 9.523938 10.746329 10.828867 7.276073 2.451138 4.343614 4.261759 0.000000 5.223063 8.498059 6.231006 8.569597 9.785860 9.253158 10.801842 10.327849 11.345735 7.746731 6.240250 5.399866 5.906421 3.951175 3.454334 4.690601 3.431871 2.163222 2.187837 1.094852 8.047801 10.352678 9.544338 8.587258 9.840011 11.692470 10.449984 9.937805 10.934513 12.133460 11.912686 6.850157 4.316444 2.495845 5.856156 2.518501 0.000000 C17H17BrO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.08469999999977 AuxInfo=1/0/N:9,7,8,20,19,5,6,18,17,13,4,15,14,11,16,10,12,1,2,3/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:37BrO1OCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s2s4;s10;s3s11;s11;s12;s14;s1s13s15;s14;s15;s17;s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s17;s18;s3;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4618488 0.1387677 0.1109365 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= 11781 NPrTT= 59452 LenC2= 10423 LenP2D= 33569. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 235 RedAO= T EigKep= 2.21D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 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= 230 230 230 230 230 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -820.415678768407 -820.131362211114 0.284316557294 -820.416359825326 -0.284997614212 -818.742941573812 1.673418251514 -820.707422931404 -1.964481357592 -820.744088619279 -0.036665687875 -820.775867001603 -0.031778382324 -820.778164664252 -0.002297662649 -820.778836838969 -0.000672174717 -820.778877541650 -0.000040702681 -820.778882358341 -0.000004816691 -820.778884073926 -0.000001715585 -820.778884156449 -0.000000082523 -820.778884166989 -0.000000010540 -820.778884168568 -0.000000001579 -820.778884168669 -0.000000000101 -820.778884168695 -0.000000000026 -820.778884169 17 8.077499592563e+02 -4.784652325634e+03 1.716296689094e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=391249832. IVT= 187507 IEndB= 187507 NGot= 402653184 MDV= 17975363 LenX= 17975363 LenY= 17919697 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= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652575 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=391073461. 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= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 113 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 6.89D+02 1.76D+01. AX will form 113 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 111 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 2.20D+02 2.53D+00. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 111 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 1.13D+00 1.21D-01. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 111 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 5.08D-04 2.27D-03. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 76 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 9.20D-08 2.81D-05. 11 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 1.81D-11 4.14D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 3.45D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 8.95D-15 Solved reduced A of dimension 535 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.995 -17.824 241.978 -7.063 3.822 109.703 513.944 -42.295 542.482 -23.621 25.712 176.097 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3183.100S Sun Dec 3 15:43:35 2017 -18.82227 -18.74913 -10.00040 -9.98537 -9.96771 -9.95095 -9.95020 -9.94110 -9.93446 -9.93361 -9.93099 -9.92792 -9.92542 -9.89779 -9.88779 -9.88629 -9.88420 -9.88364 -9.88220 -1.00319 -0.94473 -0.82492 -0.78049 -0.75707 -0.74686 -0.71127 -0.70657 -0.67906 -0.66705 -0.66070 -0.60754 -0.59423 -0.56456 -0.55536 -0.53941 -0.52771 -0.50634 -0.48320 -0.48081 -0.45637 -0.44176 -0.42094 -0.41842 -0.41430 -0.40830 -0.39948 -0.38566 -0.38246 -0.38067 -0.36068 -0.35731 -0.35688 -0.35053 -0.34601 -0.33345 -0.32490 -0.32390 -0.32124 -0.31982 -0.30380 -0.29189 -0.28742 -0.26959 -0.26603 -0.26168 -0.25778 -0.25441 -0.25193 -0.24433 -0.20315 -0.19883 -0.10473 -0.08211 -0.05133 -0.04028 -0.02028 0.00265 0.03917 0.04460 0.05466 0.05707 0.08270 0.09587 0.10513 0.10859 0.11433 0.11596 0.11922 0.12327 0.13092 0.13361 0.14366 0.14892 0.15904 0.17114 0.17697 0.18143 0.18273 0.18887 0.19433 0.19975 0.20262 0.20391 0.20929 0.21334 0.21729 0.22062 0.22512 0.22642 0.23231 0.24122 0.24533 0.24999 0.26312 0.27296 0.28082 0.28474 0.29727 0.30589 0.31236 0.31406 0.31941 0.32462 0.32883 0.33307 0.33938 0.34109 0.34965 0.35316 0.36119 0.36885 0.36912 0.37325 0.37468 0.37754 0.38116 0.38744 0.39513 0.40172 0.40702 0.41697 0.42239 0.42395 0.42976 0.43431 0.45581 0.46359 0.46903 0.47396 0.48006 0.48442 0.49026 0.50130 0.51687 0.52132 0.54197 0.54518 0.55090 0.56222 0.57422 0.58236 0.58420 0.60037 0.61722 0.64437 0.65357 0.67234 0.68854 0.70414 0.72350 0.74892 0.75505 0.76576 0.78913 0.80341 0.82540 0.86099 0.86800 0.88148 0.89676 0.91393 0.92212 0.93298 0.95852 0.96904 0.98508 0.98969 0.99615 1.01390 1.03246 1.06117 1.08736 1.10126 1.10518 1.11630 1.12153 1.13279 1.14711 1.16343 1.17382 1.18286 1.19510 1.20224 1.21944 1.23317 1.24943 1.29557 1.30816 1.38010 1.39090 1.44203 1.45372 1.49052 1.71178 1.74669 8.08659 22.27610 22.45249 22.49109 22.54394 22.55012 22.57978 22.60923 22.61104 22.64382 22.66213 22.67698 22.68275 22.69247 22.70221 22.73240 22.74792 22.78606 41.50053 41.56817 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Br O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.011453 -0.213803 -0.420860 -0.136426 -0.444038 -0.438363 -0.400335 -0.399543 -0.385554 0.064240 0.199616 -0.057206 -0.321868 0.308198 0.578845 -0.526715 -0.369885 -0.409326 -0.279582 -0.245440 0.260634 0.229171 0.201155 0.216993 0.218182 0.201235 0.190487 0.191736 0.200149 0.197408 0.193781 0.300449 0.184291 0.261598 0.362591 0.237363 0.239370 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 O O C C C C C C C C C C C C C C C C C 0.011453 -0.213803 -0.058269 0.124208 -0.013711 -0.003188 -0.008613 -0.007659 0.005635 0.064240 0.199616 -0.057206 -0.021419 0.308198 0.578845 -0.526715 -0.185594 -0.147728 -0.042220 -0.006070 0.00000 -2.61424989e-01 2.37695449e+00 3.24756605e-01 2.99995304e+02 -1.78244959e+01 2.41977923e+02 -7.06272295e+00 3.82188902e+00 1.09702914e+02 -18.5530 -6.3911 0.0005 0.0006 0.0006 2.0869 6.3422 33.3361 48.0736 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.3174 33.1185 47.9876 83.1877 94.0054 110.1859 127.4941 146.4883 181.8669 195.6617 219.5516 230.6537 269.6406 274.7035 287.3401 335.4351 347.4351 350.8264 381.3716 421.9504 429.1509 436.4067 476.2748 490.1611 502.8817 549.1490 588.3690 608.6506 632.4658 648.1984 706.9922 735.8697 758.3178 767.9557 785.0033 789.0877 792.9709 841.5644 871.0745 874.0594 881.8722 895.3150 897.3801 920.5729 939.5325 953.3245 978.7833 997.6243 1033.2009 1043.9145 1048.0866 1051.7748 1069.2858 1094.3831 1110.4299 1138.1350 1144.5645 1171.8381 1179.9839 1187.7172 1214.4706 1243.6148 1245.1896 1255.0807 1263.2186 1272.1861 1295.1024 1311.0854 1319.8012 1335.2581 1336.6529 1341.9449 1346.1431 1352.6349 1374.7705 1417.4236 1429.6920 1441.3901 1460.3661 1461.7413 1464.4822 1470.7549 1477.9907 1502.2927 1558.8139 1579.0545 1594.8517 1624.6650 2963.0106 2964.5176 2969.5467 2980.5301 2985.8881 3023.3983 3025.9414 3032.2637 3037.6406 3047.8031 3060.8574 3086.0417 3142.4307 3158.0927 3165.5961 3172.8917 3575.8225 6.3138 3.2466 4.9840 4.2959 2.7808 7.6858 6.9846 4.1965 5.0066 5.5127 2.5942 2.6513 3.5095 1.6791 3.8675 5.0578 2.8128 6.3073 3.7860 2.6390 3.1071 3.5979 6.6458 3.7381 1.6105 5.7855 3.5437 6.1652 7.2668 5.0996 5.9666 5.0671 1.4448 3.3100 1.8874 2.1916 2.7359 2.5823 1.8229 4.1581 1.6971 1.5776 4.9384 1.8175 1.4878 1.3828 2.9577 1.3482 3.0175 1.9537 2.0067 1.5622 1.2750 3.3187 2.2835 2.0379 1.7625 1.4189 1.3416 1.3028 2.2593 1.4742 1.8569 1.2915 1.3393 1.5666 1.2347 1.3776 1.3596 1.3902 2.6301 1.5409 1.7202 1.5282 2.8234 5.9714 3.4181 2.8060 1.0855 1.0877 1.0902 1.0835 1.0939 3.5356 8.4016 7.9127 6.6324 6.4733 1.0624 1.0608 1.0636 1.0614 1.0624 1.0981 1.0950 1.0911 1.0988 1.1024 1.0979 1.0883 1.0873 1.0930 1.0919 1.0999 1.0651 0.0008 0.0021 0.0068 0.0175 0.0145 0.0550 0.0669 0.0531 0.0976 0.1243 0.0737 0.0831 0.1503 0.0747 0.1881 0.3353 0.2001 0.4574 0.3244 0.2768 0.3371 0.4037 0.8882 0.5292 0.2400 1.0280 0.7228 1.3457 1.7126 1.2624 1.7571 1.6166 0.4895 1.1501 0.6853 0.8040 1.0136 1.0775 0.8149 1.8716 0.7776 0.7451 2.3431 0.9075 0.7738 0.7405 1.6694 0.7906 1.8979 1.2544 1.2988 1.0182 0.8589 2.3418 1.6589 1.5553 1.3604 1.1480 1.1006 1.0828 1.9633 1.3433 1.6963 1.1987 1.2592 1.4939 1.2202 1.3952 1.3954 1.4604 2.7686 1.6349 1.8366 1.6474 3.1440 7.0685 4.1165 3.4348 1.3640 1.3693 1.3776 1.3809 1.4079 4.7013 12.0281 11.6243 9.9394 10.0671 5.4957 5.4928 5.5262 5.5553 5.5806 5.9141 5.9073 5.9108 5.9739 6.0334 6.0606 6.1065 6.3262 6.4228 6.4466 6.5241 8.0243 0.9463 0.2680 0.4342 0.0124 4.8007 0.4184 1.4911 1.3660 2.4347 2.9221 0.1179 1.0569 15.7772 54.7566 5.0655 6.2027 1.0349 3.5406 0.6571 32.3670 0.3414 12.2171 0.1570 1.3890 1.3498 10.2551 3.5088 28.5661 32.5148 5.2214 8.8696 10.4859 96.5925 5.9874 2.5157 1.8683 4.2866 14.0912 5.8745 7.3716 1.0534 11.5477 29.4037 3.7301 12.4586 1.9791 69.0319 0.5099 0.6823 19.1665 3.3795 2.1747 1.2804 77.1844 0.1694 63.2498 50.7370 12.7738 28.2175 16.0261 36.8283 22.1730 23.6264 3.0070 7.1847 66.5794 4.6954 5.3012 11.6224 7.3586 171.5645 14.5352 119.8670 42.5705 37.2127 31.2837 16.9497 11.2775 2.3337 7.9076 13.2744 17.5378 2.5859 1.3117 132.6305 18.7542 16.4969 20.4152 34.5252 33.9532 41.4546 20.1911 24.2294 64.1937 84.5587 14.8256 41.5989 9.7919 72.7558 19.3279 5.9309 9.4423 12.5224 23.1255 31.7124 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 -0.01 0.09 0.02 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