Gaussian 09 GINC-KIMIK2078 CBGUSER 000283097 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 324.10669999999976 0 1 AuxInfo=1/0/N:21,19,20,17,18,6,10,5,12,11,14,7,16,3,9,8,13,4,15,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:34BrO1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s5;s4s6;s4;s3;s7;s8;s9s11;s1s8;s10s13;s2s9;s15;s16;s16;s17;s18;s19s20;s5;s5;s6;s6;s10;s11;s12;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19337.inp" -scrdir="/scratch/" chk=000283097.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 000283097 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 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 14 15 16 16 17 17 18 18 19 19 20 20 21 13 15 4 5 9 7 8 6 22 23 7 24 25 10 11 13 12 15 14 26 12 27 28 14 29 16 17 18 19 30 20 31 21 32 21 33 34 1.908 1.216 1.4322 1.5047 1.3769 1.4323 1.4018 1.5609 1.1056 1.1094 1.5074 1.1053 1.1047 1.3703 1.4321 1.4312 1.437 1.4881 1.4303 1.0863 1.3754 1.0902 1.0937 1.3789 1.0934 1.4979 1.4018 1.4019 1.3971 1.0907 1.3978 1.0918 1.3995 1.0889 1.3986 1.089 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 7 3 3 3 6 6 22 5 5 5 7 7 24 4 4 6 4 4 11 3 3 12 7 7 14 8 8 12 9 9 11 1 1 8 10 10 13 2 2 9 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 21 21 21 5 9 9 7 8 8 6 22 23 22 23 23 7 24 25 24 25 25 6 10 10 11 13 13 12 15 15 14 26 26 12 27 27 11 28 28 8 14 14 13 29 29 9 16 16 17 18 18 19 30 30 20 31 31 21 32 32 21 33 33 20 34 34 108.3427 119.0015 132.6557 111.9925 123.7088 124.2969 105.7523 111.5725 110.6007 111.7964 112.0392 105.203 105.5963 110.9944 111.1438 111.2715 111.4065 106.5161 108.3161 118.8727 132.8109 116.151 114.8584 128.9899 117.9588 120.6441 121.3703 118.4919 122.403 119.1051 120.3158 119.1285 120.5549 122.8536 117.6275 119.5164 119.1199 119.3077 121.5725 121.9059 117.5577 120.5364 121.3557 120.8109 117.8326 120.9264 118.8999 120.1382 119.8006 120.0999 120.0985 119.8532 119.6902 120.455 120.0661 119.9296 120.0042 120.0018 119.9055 120.0913 120.1314 119.9143 119.9539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 9 4 4 4 9 9 9 4 4 5 5 3 3 8 8 3 3 7 7 3 3 3 22 22 22 23 23 23 5 5 24 24 25 25 4 4 6 6 4 4 13 13 4 4 11 11 3 3 15 15 3 3 12 12 7 7 26 26 8 8 27 27 1 1 8 8 2 2 9 9 15 15 18 18 15 15 17 17 16 16 30 30 16 16 31 31 17 17 32 32 18 18 33 33 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 4 5 5 5 5 5 5 9 9 9 9 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 8 7 8 6 22 23 6 22 23 12 15 12 15 6 10 6 10 11 13 11 13 7 24 25 7 24 25 7 24 25 4 10 4 10 4 10 14 26 14 26 12 27 12 27 1 14 1 14 11 28 11 28 2 16 2 16 13 29 13 29 9 28 9 28 10 29 10 29 17 18 17 18 19 30 19 30 20 31 20 31 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 34 -0.0312 179.5001 179.8874 -0.5814 -0.0574 121.7039 -121.5606 -179.9605 -58.1992 58.5363 1.1648 179.3059 -178.9404 -0.7992 0.1104 179.9442 -179.4176 0.4163 -0.248 -179.9778 179.2259 -0.5039 0.1189 -120.582 121.0656 -121.4982 117.8009 -0.5515 120.689 -0.0119 -118.3642 -0.1394 -179.9411 120.3805 -59.4212 -120.915 59.2834 -0.0764 -179.9967 179.7085 -0.2117 0.4423 -179.2467 -179.8731 0.438 -179.7195 0.2798 0.5925 -179.4083 -1.0042 178.4073 -179.1312 0.2803 -25.3526 154.3086 152.7244 -27.6144 -0.1293 179.9346 179.7936 -0.1424 0.1712 -179.2297 179.8556 0.4548 -179.9791 -0.0449 0.0217 179.9559 134.4809 -43.354 -45.1822 136.9829 -178.4006 1.2433 -0.5925 179.0515 178.949 -0.5884 1.0967 -178.4408 -0.1974 179.743 -179.8413 0.099 -0.8103 179.6131 178.7236 -0.8531 0.4833 -179.7411 -179.457 0.3186 0.0227 -179.7529 179.5985 -0.177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 11476 NPrTT= 58776 LenC2= 10207 LenP2D= 33349. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 237 RedAO= T EigKep= 2.17D-04 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00722 0.01326 0.01390 0.01529 0.01615 0.01671 0.01749 0.01815 0.01879 0.01934 0.01982 0.01997 0.02047 0.02068 0.02079 0.02092 0.02101 0.02106 0.02109 0.02114 0.02122 0.02131 0.02166 0.02240 0.02895 0.03592 0.03805 0.04409 0.05542 0.05889 0.08268 0.08338 0.08526 0.10680 0.15526 0.15927 0.15994 0.15999 0.16000 0.16000 0.16001 0.16032 0.16073 0.18010 0.22000 0.22010 0.22403 0.22479 0.22778 0.23047 0.23824 0.24454 0.24718 0.24803 0.24948 0.24997 0.25015 0.25262 0.26359 0.30082 0.30370 0.31490 0.32580 0.32991 0.33097 0.33159 0.33332 0.34333 0.34419 0.34505 0.34623 0.34756 0.34817 0.34885 0.34939 0.35020 0.35284 0.37777 0.38249 0.39015 0.39526 0.40371 0.41049 0.41651 0.43285 0.43420 0.45773 0.45857 0.46088 0.47292 0.47790 0.48210 0.49153 0.51075 0.81808 RFO step: Lambda=-2.40350931D-07. 1 2 3 0.00199128 0.00000261 0.00000000 0.00000257 0.00000163 0.00000163 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 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 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 3.71888 2.40999 2.69145 2.87922 2.66184 2.69613 2.70839 2.97341 2.08814 2.08620 2.88091 2.08909 2.09109 2.63786 2.71157 2.70812 2.73446 2.82998 2.71311 2.06917 2.64148 2.06799 2.06864 2.64809 2.06813 2.84500 2.68620 2.68590 2.66875 2.06940 2.66208 2.06939 2.67250 2.07025 2.67681 2.07011 2.07083 1.89982 2.08054 2.30282 1.95584 2.15844 2.16890 1.83426 1.95276 1.91689 1.96902 1.95604 1.83703 1.83041 1.94576 1.94221 1.95117 1.93586 1.86032 1.90080 2.07134 2.31099 2.03095 2.00501 2.24720 2.05169 2.09941 2.13071 2.07695 2.12843 2.07781 2.09633 2.08857 2.09828 2.14738 2.06231 2.07296 2.08917 2.06818 2.12584 2.11831 2.08131 2.08356 2.09486 2.08178 2.10648 2.14158 2.05959 2.07955 2.09914 2.09410 2.08939 2.10336 2.06483 2.11497 2.09702 2.09101 2.09514 2.09476 2.09412 2.09429 2.09225 2.09508 2.09583 -0.03755 3.10429 3.10548 -0.03586 0.07228 2.21492 -2.03489 -3.07100 -0.92836 1.10502 0.04671 3.13313 -3.09305 -0.00664 -0.01565 3.13599 3.12569 -0.00585 -0.00172 -3.13534 3.14016 0.00654 -0.07832 -2.19289 2.01593 -2.21045 1.95817 -0.11620 2.00286 -0.11171 -2.18608 0.05947 -3.09406 2.17047 -0.98306 -2.03900 1.09065 0.00076 3.14109 -3.12796 0.01237 0.02629 -3.11081 -3.12458 0.02151 3.14031 -0.00239 0.00788 -3.13482 -0.02326 3.08266 -3.10861 -0.00269 -0.42694 2.70246 2.65691 -0.49687 0.00314 -3.14031 -3.13723 0.00251 -0.01439 -3.12011 3.12268 0.01696 3.13824 -0.00150 -0.00226 3.14118 2.58372 -0.48172 -0.54578 2.67197 -3.07432 0.03115 -0.00971 3.09575 3.09279 -0.04040 0.02457 -3.10863 -0.01060 3.12572 -3.11617 0.02016 -0.01904 3.12802 3.11391 -0.02221 0.01631 -3.13352 -3.12000 0.01335 -0.00152 -3.13487 3.13459 0.00124 -0.00001 0.00004 -0.00004 0.00000 0.00005 -0.00002 0.00004 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00008 -0.00006 -0.00008 -0.00011 -0.00004 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00012 -0.00004 -0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00007 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00004 0.00002 0.00000 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00006 0.00004 -0.00001 0.00002 -0.00001 -0.00004 -0.00008 0.00012 -0.00004 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 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 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00020 0.00005 -0.00012 0.00012 0.00012 -0.00011 0.00005 0.00003 -0.00010 0.00004 0.00009 -0.00005 0.00004 0.00009 -0.00010 -0.00005 -0.00006 0.00015 -0.00004 0.00002 0.00011 -0.00002 -0.00004 0.00006 -0.00002 -0.00004 0.00004 -0.00015 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00009 0.00008 -0.00013 0.00036 -0.00032 0.00032 -0.00030 0.00006 -0.00008 0.00034 -0.00036 0.00040 -0.00041 0.00009 -0.00003 -0.00006 0.00008 0.00012 -0.00004 -0.00007 0.00008 -0.00021 0.00011 0.00003 0.00008 -0.00011 -0.00001 -0.00001 0.00002 -0.00010 0.00008 0.00002 0.00007 -0.00009 0.00002 -0.00003 0.00004 -0.00002 0.00006 -0.00020 0.00012 -0.00012 -0.00006 0.00012 -0.00008 0.00003 0.00005 -0.00006 0.00011 -0.00005 -0.00001 -0.00001 0.00001 0.00000 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0.00070 0.00148 0.00116 0.00155 0.00123 0.00006 0.00009 0.00040 0.00043 0.00004 0.00004 -0.00013 -0.00012 -0.00010 -0.00011 0.00006 0.00005 0.00033 -0.00018 0.00024 -0.00026 0.00104 0.00117 0.00113 0.00126 0.00004 0.00019 0.00002 0.00016 -0.00027 0.00023 -0.00028 0.00023 -0.00003 -0.00017 -0.00001 -0.00016 -0.00191 -0.00248 -0.00204 -0.00261 -0.00009 -0.00008 0.00049 0.00050 0.00025 0.00016 -0.00029 -0.00038 -0.00030 -0.00015 -0.00030 -0.00016 -0.00011 -0.00003 -0.00002 0.00006 -0.00011 0.00000 -0.00025 -0.00014 0.00031 0.00020 0.00023 0.00012 0.00004 0.00002 -0.00008 0.00004 0.00011 -0.00004 0.00009 0.00002 -0.00014 0.00011 0.00002 -0.00011 0.00007 0.00000 -0.00016 -0.00010 -0.00022 -0.00020 -0.00006 -0.00001 0.00010 -0.00002 -0.00003 0.00005 -0.00002 0.00015 0.00007 -0.00024 -0.00004 -0.00004 0.00011 -0.00005 0.00000 -0.00001 -0.00012 -0.00001 -0.00001 -0.00011 0.00005 0.00006 0.00011 -0.00018 0.00007 -0.00011 0.00051 -0.00059 0.00057 -0.00048 0.00007 -0.00004 0.00057 -0.00066 0.00069 -0.00077 0.00019 -0.00015 0.00000 0.00014 0.00012 -0.00015 0.00002 0.00008 -0.00028 0.00019 -0.00002 0.00007 -0.00005 0.00003 -0.00001 -0.00002 -0.00010 0.00013 -0.00005 0.00012 -0.00024 0.00013 -0.00004 0.00008 -0.00004 -0.00012 -0.00010 0.00022 -0.00034 0.00023 0.00009 -0.00007 -0.00001 0.00008 -0.00003 0.00022 -0.00019 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00090 -0.00105 -0.00034 -0.00049 0.00261 0.00353 0.00356 0.00196 0.00288 0.00291 0.00003 -0.00021 0.00074 0.00049 -0.00131 -0.00079 -0.00116 -0.00064 0.00055 0.00069 0.00039 0.00052 -0.00325 -0.00437 -0.00455 -0.00414 -0.00526 -0.00544 -0.00429 -0.00541 -0.00559 0.00285 0.00223 0.00389 0.00327 0.00407 0.00345 0.00029 0.00023 0.00096 0.00090 -0.00016 -0.00011 -0.00032 -0.00027 -0.00012 -0.00008 0.00004 0.00007 0.00035 -0.00006 0.00062 0.00021 0.00168 0.00155 0.00142 0.00129 0.00012 0.00015 0.00018 0.00021 -0.00029 0.00012 -0.00033 0.00008 -0.00020 -0.00023 -0.00023 -0.00026 -0.00237 -0.00207 -0.00223 -0.00194 0.00065 0.00071 0.00036 0.00041 -0.00037 -0.00041 -0.00007 -0.00010 -0.00032 -0.00032 -0.00037 -0.00037 -0.00026 -0.00020 -0.00023 -0.00017 -0.00001 0.00003 -0.00002 0.00003 0.00030 0.00026 0.00024 0.00020 3.71892 2.41001 2.69136 2.87926 2.66196 2.69609 2.70848 2.97342 2.08800 2.08630 2.88093 2.08897 2.09117 2.63787 2.71141 2.70802 2.73424 2.82977 2.71305 2.06915 2.64158 2.06797 2.06861 2.64814 2.06810 2.84515 2.68627 2.68566 2.66872 2.06935 2.66219 2.06934 2.67251 2.07024 2.67670 2.07011 2.07082 1.89971 2.08059 2.30288 1.95595 2.15826 2.16897 1.83416 1.95327 1.91630 1.96959 1.95556 1.83711 1.83037 1.94633 1.94155 1.95186 1.93509 1.86051 1.90065 2.07133 2.31114 2.03107 2.00486 2.24722 2.05177 2.09913 2.13090 2.07693 2.12849 2.07776 2.09636 2.08856 2.09826 2.14728 2.06245 2.07291 2.08928 2.06793 2.12597 2.11828 2.08139 2.08352 2.09474 2.08168 2.10671 2.14124 2.05982 2.07963 2.09906 2.09409 2.08947 2.10332 2.06505 2.11478 2.09703 2.09104 2.09511 2.09476 2.09411 2.09430 2.09225 2.09508 2.09582 -0.03845 3.10325 3.10514 -0.03635 0.07489 2.21846 -2.03133 -3.06904 -0.92547 1.10793 0.04675 3.13291 -3.09231 -0.00615 -0.01696 3.13520 3.12453 -0.00649 -0.00116 -3.13465 3.14054 0.00706 -0.08158 -2.19726 2.01138 -2.21459 1.95290 -0.12164 1.99857 -0.11711 -2.19166 0.06232 -3.09183 2.17436 -0.97979 -2.03493 1.09410 0.00105 3.14132 -3.12700 0.01327 0.02613 -3.11092 -3.12490 0.02124 3.14019 -0.00247 0.00792 -3.13474 -0.02291 3.08261 -3.10799 -0.00248 -0.42526 2.70401 2.65833 -0.49558 0.00326 -3.14015 -3.13705 0.00272 -0.01468 -3.11998 3.12235 0.01704 3.13805 -0.00172 -0.00249 3.14093 2.58135 -0.48379 -0.54802 2.67003 -3.07366 0.03186 -0.00935 3.09617 3.09242 -0.04081 0.02450 -3.10872 -0.01093 3.12541 -3.11654 0.01979 -0.01931 3.12782 3.11368 -0.02238 0.01630 -3.13349 -3.12002 0.01338 -0.00122 -3.13462 3.13484 0.00144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000025 0.008772 0.001992 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.904097e-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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 14 15 16 16 17 17 18 18 19 19 20 20 21 13 15 4 5 9 7 8 6 22 23 7 24 25 10 11 13 12 15 14 26 12 27 28 14 29 16 17 18 19 30 20 31 21 32 21 33 34 1.9679 1.2753 1.4243 1.5236 1.4086 1.4267 1.4332 1.5735 1.105 1.104 1.5245 1.1055 1.1066 1.3959 1.4349 1.4331 1.447 1.4976 1.4357 1.095 1.3978 1.0943 1.0947 1.4013 1.0944 1.5055 1.4215 1.4213 1.4122 1.0951 1.4087 1.0951 1.4142 1.0955 1.4165 1.0955 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 4 4 5 3 3 7 3 3 3 6 6 22 5 5 5 7 7 24 4 4 6 4 4 11 3 3 12 7 7 14 8 8 12 9 9 11 1 1 8 10 10 13 2 2 9 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 21 21 21 5 9 9 7 8 8 6 22 23 22 23 23 7 24 25 24 25 25 6 10 10 11 13 13 12 15 15 14 26 26 12 27 27 11 28 28 8 14 14 13 29 29 9 16 16 17 18 18 19 30 30 20 31 31 21 32 32 21 33 33 20 34 34 108.8517 119.2062 131.942 112.0616 123.6697 124.2688 105.0955 111.8846 109.8296 112.8167 112.073 105.2543 104.875 111.484 111.2802 111.7939 110.9169 106.5883 108.9079 118.6788 132.41 116.3646 114.8786 128.7549 117.5533 120.2874 122.0805 119.0005 121.9499 119.0496 120.1108 119.6661 120.2225 123.0359 118.1617 118.7717 119.7004 118.4977 121.8019 121.3703 119.2504 119.3792 120.0267 119.2771 120.6926 122.7037 118.0057 119.1493 120.2716 119.9831 119.7131 120.5134 118.306 121.1788 120.1504 119.8061 120.0428 120.0209 119.9842 119.9941 119.8769 120.0394 120.082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 5 9 9 4 4 4 9 9 9 4 4 5 5 3 3 8 8 3 3 7 7 3 3 3 22 22 22 23 23 23 5 5 24 24 25 25 4 4 6 6 4 4 13 13 4 4 11 11 3 3 15 15 3 3 12 12 7 7 26 26 8 8 27 27 1 1 8 8 2 2 9 9 15 15 18 18 15 15 17 17 16 16 30 30 16 16 31 31 17 17 32 32 18 18 33 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 4 4 4 4 5 5 5 5 5 5 9 9 9 9 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 8 7 8 6 22 23 6 22 23 12 15 12 15 6 10 6 10 11 13 11 13 7 24 25 7 24 25 7 24 25 4 10 4 10 4 10 14 26 14 26 12 27 12 27 1 14 1 14 11 28 11 28 2 16 2 16 13 29 13 29 9 28 9 28 10 29 10 29 17 18 17 18 19 30 19 30 20 31 20 31 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 -2.1514 177.863 177.931 -2.0546 4.1413 126.9057 -116.5904 -175.9554 -53.191 63.3129 2.6765 179.5149 -177.2186 -0.3803 -0.8965 179.6792 179.089 -0.3353 -0.0984 -179.6415 179.9177 0.3745 -4.4876 -125.6434 115.504 -126.6496 112.1946 -6.6579 114.7555 -6.4003 -125.2529 3.4073 -177.2768 124.3589 -56.3252 -116.8261 62.4898 0.0435 179.9712 -179.2188 0.7089 1.5063 -178.2361 -179.0251 1.2325 179.9264 -0.1367 0.4513 -179.6118 -1.3327 176.6235 -178.1105 -0.1543 -24.462 154.8398 152.2296 -28.4686 0.1797 -179.9263 -179.7501 0.1439 -0.8246 -178.7689 178.9163 0.972 179.8081 -0.0858 -0.1295 179.9766 148.036 -27.6007 -31.271 153.0923 -176.1455 1.7847 -0.5566 177.3736 177.2039 -2.3149 1.4077 -178.1111 -0.6075 179.0907 -178.5433 1.155 -1.0912 179.2225 178.4137 -1.2726 0.9344 -179.5375 -178.7631 0.7649 -0.0873 -179.6151 179.599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.10669999999976 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-2.4576 -4.7597 19.0581 -4.2010 0.0858 121.8026 -54.6272 56.9041 10.4204 -4.9533 18.3768 54.2892 -9.0249 13.4986 -0.7309 -7464.9431 -2125.6441 -596.7502 395.9972 41.7996 46.7137 297.9151 -26.5175 286.5190 -1737.8979 -1457.2668 -473.8750 62.3447 -30.5033 45.5378 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 0 324.10669999999976 AuxInfo=1/0/N:21,19,20,17,18,6,10,5,12,11,14,7,16,3,9,8,13,4,15,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:34BrO1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s5;s4s6;s4;s3;s7;s8;s9s11;s1s8;s10s13;s2s9;s15;s16;s16;s17;s18;s19s20;s5;s5;s6;s6;s10;s11;s12;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.027597 0.000000 5.471684 2.890356 0.000000 4.257279 4.297353 1.424252 0.000000 6.655054 2.940860 1.523617 2.398386 0.000000 6.308307 4.509197 2.458834 2.401947 1.573460 0.000000 4.808994 5.081534 2.364427 1.426729 2.455910 1.524514 0.000000 2.953159 5.159264 2.519121 1.433217 3.780139 3.786767 2.528326 0.000000 5.694456 2.404267 1.408587 2.443454 2.678508 3.853036 3.676752 2.906716 0.000000 4.274064 6.448829 3.660632 2.428083 3.839551 2.672666 1.395898 2.903916 4.861091 0.000000 3.358679 4.866825 2.861801 2.437126 4.360018 4.807894 3.785953 1.434902 2.500617 4.331418 0.000000 4.755988 3.681404 2.442058 2.773821 3.927033 4.813258 4.194721 2.454641 1.447014 5.089256 1.397813 0.000000 1.967945 6.526076 3.763235 2.415775 4.782035 4.341311 2.842054 1.433077 4.330206 2.473780 2.585948 3.822813 0.000000 2.909982 7.061240 4.194767 2.776646 4.808737 3.924998 2.439891 2.476677 5.109582 1.435717 3.841769 4.922092 1.401308 0.000000 7.155829 1.275312 2.520822 3.821756 3.186236 4.666152 4.882043 4.404018 1.497559 6.173107 3.870659 2.576499 5.826691 6.559086 0.000000 7.821313 2.402261 3.855527 5.025289 4.619524 6.072256 6.193726 5.334808 2.609762 7.422813 4.481263 3.097904 6.757176 7.652380 1.505507 0.000000 7.533082 3.649608 4.359826 5.290401 5.315943 6.607797 6.523727 5.349013 3.112064 7.627672 4.367349 3.146359 6.690206 7.685714 2.568979 1.421476 0.000000 9.091992 2.856366 5.024113 6.270319 5.587520 7.121072 7.387668 6.625005 3.839654 8.659607 5.738989 4.343051 8.054452 8.940514 2.509227 1.421316 2.451310 0.000000 8.573153 4.809330 5.772035 6.672811 6.695176 7.999610 7.915743 6.628524 4.509609 8.988391 5.542501 4.394968 7.922228 8.977314 3.854799 2.457428 1.412243 2.825800 0.000000 9.961812 4.240313 6.286459 7.469617 6.913183 8.428386 8.638967 7.688785 5.035488 9.875579 6.668896 5.310394 9.096876 10.066967 3.814139 2.457199 2.829255 1.408713 2.449968 0.000000 9.730749 5.050029 6.603068 7.645038 7.392550 8.817311 8.873085 7.692778 5.308888 10.024563 6.587237 5.333835 9.041017 10.086074 4.342487 2.839169 2.449649 2.446974 1.414228 1.416508 0.000000 7.406360 2.818912 2.190321 3.204259 1.104996 2.246163 3.275361 4.524359 3.023025 4.622070 4.971701 4.368330 5.567042 5.609701 3.162555 4.434968 5.083655 5.353035 6.389377 6.609052 7.058052 0.000000 7.275459 2.654513 2.163636 3.116077 1.103968 2.236077 3.184793 4.420714 3.043370 4.510189 4.886317 4.333265 5.442467 5.481387 3.248270 4.732780 5.673225 5.474379 7.020183 6.860333 7.535305 1.755469 0.000000 6.882941 4.985651 3.259918 3.191596 2.229802 1.105497 2.190364 4.512509 4.618414 3.035834 5.566628 5.590687 4.937744 4.362714 5.334187 6.803992 7.480376 7.734949 8.876911 9.091874 9.603253 2.946194 2.395941 0.000000 6.838878 5.076804 3.187327 3.134144 2.228017 1.106559 2.180172 4.450219 4.516014 3.054807 5.488201 5.493626 4.899215 4.357083 5.238062 6.548356 6.966183 7.620337 8.311978 8.869119 9.178093 2.406541 3.006537 1.773437 0.000000 5.095149 7.216599 4.546498 3.439691 4.429665 3.009953 2.182910 3.998126 5.828950 1.094956 5.426371 6.156440 3.451287 2.187894 7.064939 8.361187 8.603487 9.570028 9.970012 10.812219 10.994776 5.145430 5.041080 3.109798 3.166955 0.000000 2.935488 5.806765 3.955660 3.438314 5.452387 5.836342 4.703143 2.193374 3.486173 5.031632 1.094332 2.165962 2.878542 4.264628 4.741654 5.123595 4.831020 6.321462 5.825729 7.100981 6.887097 6.057519 5.956510 6.569981 6.499373 6.111624 0.000000 5.353975 3.972363 3.425883 3.868113 4.841777 5.852385 5.288304 3.440444 2.188000 6.167277 2.150623 1.094675 4.725708 5.915875 2.775703 2.769169 2.663295 3.872457 3.706161 4.642474 4.575565 5.178257 5.147043 6.612680 6.518471 7.240803 2.475637 0.000000 2.979933 8.152977 5.288614 3.871047 5.849592 4.843080 3.426606 3.459813 6.186694 2.189639 4.738812 5.913152 2.160119 1.094405 7.645437 8.712765 8.691696 10.008245 9.951269 11.113773 11.090814 6.639016 6.504312 5.174337 5.182046 2.502149 4.991018 6.863715 0.000000 6.698103 3.975853 3.925433 4.648203 4.997856 6.111479 5.873281 4.609547 2.824833 6.880170 3.702411 2.690897 5.876151 6.867019 2.800512 2.185319 1.095078 3.445874 2.174099 3.923987 3.439417 4.811798 5.543369 7.065365 6.409616 7.860363 4.167724 2.437262 7.839212 0.000000 9.503750 2.548499 5.114714 6.427867 5.469860 7.032113 7.441355 6.924531 4.087823 8.753908 6.161321 4.783321 8.350333 9.144554 2.672947 2.166885 3.434497 1.095071 3.920434 2.186536 3.447461 5.280456 5.146679 7.506745 7.590709 9.611320 6.819754 4.443888 10.223622 4.338896 0.000000 8.624261 5.761929 6.382582 7.131509 7.371962 8.566469 8.371225 6.950661 5.178486 9.345759 5.851356 4.883439 8.143407 9.230079 4.740143 3.448383 2.175473 3.921199 1.095527 3.443391 2.179805 7.053427 7.811974 9.507760 8.806973 10.330274 6.001443 4.197793 10.146282 2.499649 5.015677 0.000000 10.953707 4.908095 7.194774 8.418075 7.724111 9.270640 9.557969 8.673401 5.977047 10.819676 7.655445 6.291588 10.087747 11.045932 4.682663 3.448759 3.924712 2.174154 3.442704 1.095458 2.181277 7.409042 7.558578 9.864652 9.728230 11.739432 8.074987 5.607793 12.099170 5.019421 2.523226 4.348844 0.000000 10.578869 6.118414 7.681320 8.692845 8.474893 9.891308 9.930948 8.679654 6.382987 11.059842 7.529088 6.326823 9.998205 11.076663 5.438127 3.935001 3.442139 3.439770 2.180023 2.182533 1.095834 8.110146 8.623682 10.689558 10.223595 12.036199 7.739568 5.509704 12.061583 4.343163 4.355881 2.511301 2.513414 0.000000 0.4351790 0.1276658 0.1018989 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= 231 231 231 231 231 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11476 NPrTT= 58776 LenC2= 10169 LenP2D= 33035. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 237 RedAO= T EigKep= 2.51D-04 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 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= 231 231 231 231 231 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -819.057223713369 -819.105270335561 -0.048046622192 -819.260318908907 -0.155048573346 -818.593979590445 0.666339318462 -819.282723190107 -0.688743599661 -819.349447037263 -0.066723847156 -819.351447697199 -0.002000659936 -819.351614886309 -0.000167189110 -819.351651384241 -0.000036497932 -819.351652624670 -0.000001240429 -819.351652768277 -0.000000143606 -819.351652789161 -0.000000020884 -819.351652791282 -0.000000002121 -819.351652791775 -0.000000000493 -819.351652791827 -0.000000000052 -819.351652791837 -0.000000000010 -819.351652792 16 8.072728742920e+02 -4.815687638156e+03 1.731119462442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 189969 IEndB= 189969 NGot= 402653184 MDV= 402536262 LenX= 402536262 LenY= 402479652 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1.48472135e-02 -1.41479356e-01 -4.40769328e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006795791 0.020013863 -0.004396682 0.014339866 -0.064361437 0.044896333 -0.025556450 -0.005405939 -0.000707574 0.004570532 -0.021282972 0.005030802 0.006614340 -0.010409927 0.006846035 -0.001780929 -0.009454012 0.001020397 0.021729180 0.001743433 0.001745324 -0.002114218 0.011938168 -0.002815502 0.011097627 0.009219919 -0.002735619 -0.012815449 0.004067031 -0.002151419 -0.014881696 0.009875967 -0.002797842 0.015421586 0.000259044 0.000517122 0.013071658 0.000382803 0.001455990 -0.016425219 -0.010276024 -0.000068708 -0.010695852 0.055510466 -0.038088941 -0.006505005 -0.003032485 0.005663151 -0.006733928 0.001209075 -0.006275087 0.004296854 -0.003266710 0.008191080 -0.000068924 0.002185665 -0.010266674 0.007266835 0.000432729 0.007451692 0.008408419 0.005938945 -0.005342116 0.000885792 -0.000138565 0.000161964 -0.000865950 0.000721784 -0.003364175 -0.000355504 -0.000754644 0.000239954 -0.000765433 -0.001098997 -0.000327147 -0.004287207 -0.003874275 0.000250961 0.000141501 0.003063000 -0.000193170 0.000042149 0.001131688 -0.000253485 -0.000277117 0.002695490 -0.000507383 -0.002846642 -0.000341215 -0.001573807 -0.001016764 -0.001213291 0.002106611 0.000044856 0.001141495 -0.004461904 0.003586101 0.001152413 0.002451205 0.003270780 0.002227515 -0.001701384 0.064361437 0.012470910 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -819.363764418148 -819.363874632667 -0.000110214519 -819.363861029719 0.000013602948 -819.363875736469 -0.000014706750 -819.363876279498 -0.000000543030 -819.363876306216 -0.000000026717 -819.363876310616 -0.000000004400 -819.363876310926 -0.000000000310 -819.363876310970 -0.000000000044 -819.363876310975 -0.000000000005 -819.363876311 10 8.063100000049e+02 -4.778770615993e+03 1.713244236852e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 189969 IEndB= 189969 NGot= 402653184 MDV= 402536262 LenX= 402536262 LenY= 402479652 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.751971 -9.990347 -9.967698 -9.938723 -9.933267 -9.929265 -9.928925 -9.926663 -9.925445 -9.922688 -9.922075 -9.921566 -9.921556 -9.921280 -9.919103 -9.917963 -9.917715 -9.916127 -9.914351 -9.908737 -0.945327 -0.828037 -0.789009 -0.780586 -0.762119 -0.733381 -0.708645 -0.689554 -0.685779 -0.672704 -0.655007 -0.615189 -0.583024 -0.571421 -0.557839 -0.548212 -0.524871 -0.514837 -0.482529 -0.466732 -0.445803 -0.442235 -0.424985 -0.424191 -0.413443 -0.402721 -0.395276 -0.389993 -0.387043 -0.384243 -0.369759 -0.362308 -0.357343 -0.354650 -0.339580 -0.330376 -0.327722 -0.322881 -0.319201 -0.316468 -0.309041 -0.306417 -0.298551 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0.33559 -0.94326 -1.26575 -0.69332 -2.62241 0.83379 0.27114 -0.04474 0.22847 -2.15019 0.17874 -0.13737 0.02561 -0.04981 0.08464 -0.03872 0.08434 -0.00638 -0.02903 0.04026 -0.04751 -0.00075 0.00517 0.06166 0.03202 -0.02692 0.01314 -0.01946 0.00114 -0.02958 -0.00410 0.00485 -0.01153 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 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.21380 0.78655 1.32589 1.00192 1.33253 0.50457 0.24017 0.53690 0.02481 0.01208 0.02102 1.13254 0.85915 0.97332 0.88249 1.34266 1.02156 0.99816 0.44229 0.26924 0.30838 1.17443 0.81358 0.75907 0.44326 0.92502 0.90633 0.73374 -0.01062 -0.03985 0.16369 1.17431 0.81358 0.75091 0.50817 0.92328 0.91401 0.79170 0.11380 -0.02108 0.22005 1.17426 0.81416 0.72380 0.64910 0.87677 0.85818 0.94054 0.10905 0.12615 0.24861 1.17426 0.81417 0.72018 0.66835 0.85400 0.89327 0.92750 0.12762 0.14500 0.23179 1.17441 0.81376 0.76048 0.39166 0.93183 0.89302 0.75297 -0.09867 -0.12778 0.18565 1.17433 0.81377 0.75674 0.41967 0.91133 0.91562 0.78836 -0.23819 -0.31810 0.15252 1.17431 0.81378 0.74381 0.51114 0.90223 0.90685 0.80890 -0.08132 -0.22508 0.22788 1.17435 0.81407 0.74702 0.57570 0.93368 0.90470 0.78506 0.10846 0.15723 0.23495 1.17435 0.81399 0.74876 0.56352 0.90684 0.93662 0.77670 0.11526 0.15513 0.24730 1.17440 0.81393 0.75218 0.57215 0.94188 0.91193 0.75026 0.13611 0.11049 0.24320 1.17450 0.81385 0.73792 0.75436 0.91907 0.77562 0.83121 0.11222 0.04831 0.26645 1.17441 0.81406 0.75730 0.51532 0.94186 0.89586 0.76745 0.14978 -0.04039 0.21507 1.17459 0.81364 0.78476 0.41054 0.93295 0.79775 0.74621 0.07231 0.11860 0.14965 1.17437 0.81386 0.75232 0.46228 0.90245 0.81416 0.88623 -0.09736 0.13720 -0.14475 1.17440 0.81396 0.75412 0.56595 0.93486 0.78079 0.89030 0.16551 0.19386 0.10362 1.17441 0.81400 0.75509 0.56350 0.89981 0.78949 0.91356 0.04642 0.19124 0.22110 1.17441 0.81413 0.75468 0.52750 0.90215 0.79730 0.90667 -0.02838 0.22069 0.16864 1.17441 0.81413 0.75464 0.53517 0.92755 0.79293 0.88555 0.13490 0.17415 0.04049 1.17444 0.81413 0.75812 0.53882 0.92266 0.78813 0.88275 0.10312 0.20350 0.04526 0.50861 0.24303 0.50690 0.22172 0.51015 0.25026 0.50979 0.25010 0.51461 0.23499 0.51170 0.23345 0.51506 0.21766 0.51237 0.24371 0.51545 0.21463 0.51128 0.21810 0.51542 0.25208 0.51538 0.25196 0.51541 0.25125 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 Br O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.000228 -0.229787 0.131334 -0.188740 -0.520635 -0.556142 0.322685 0.623948 0.217498 -0.435230 -0.438461 -0.406523 -0.433509 -0.190718 -0.000997 0.299245 -0.377376 -0.368615 -0.237801 -0.233922 -0.230927 0.248358 0.271377 0.239581 0.240102 0.250402 0.254846 0.267280 0.243921 0.269913 0.270621 0.232499 0.232661 0.233344 0.00000 1.28010120e-01 -1.93627619e-01 -4.85450133e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3254 -0.4922 -1.2339 1.3677 -115.3825 -126.2837 -131.1015 18.4993 -5.3184 -1.5045 8.8734 -2.0278 -6.8456 18.4993 -5.3184 -1.5045 160.1922 -58.6582 64.9524 12.8613 -18.5787 17.9407 54.9776 -7.9997 15.0960 -5.9384 -7724.4355 -2098.4255 -635.4301 379.1983 -15.4969 54.2223 338.9292 -65.4677 332.8347 -1819.4834 -1553.9191 -468.6186 53.3759 -48.2354 52.3241 0 -819.3638763 5.516E-9 5.212E-5 6.5971575,-1.5075953,-5.0895622,13.7537632,-3.9540648,-1.118532 C01 [X(C19H13Br1O1)] 0.1280101 -0.1936276 -0.4854501 @ -0.000018512 -0.000015028 -0.000002748 0.000021591 -0.000050190 -0.000010462 -0.000046398 0.000010043 0.000015051 -0.000005204 -0.000114680 0.000027873 0.000020749 -0.000057344 -0.000074616 -0.000025005 0.000015600 0.000096064 -0.000031662 0.000013894 -0.000030222 0.000032544 0.000133403 -0.000030337 0.000117202 0.000102066 0.000014327 0.000009857 0.000027808 0.000001911 -0.000080888 -0.000041590 -0.000000185 0.000051158 -0.000091220 0.000002721 0.000109190 -0.000038367 0.000026124 -0.000042990 -0.000030053 -0.000009643 -0.000180370 0.000094407 -0.000093998 0.000188661 -0.000013772 0.000135252 -0.000008189 -0.000006108 -0.000069745 -0.000157257 -0.000016696 -0.000027880 -0.000014436 -0.000018101 0.000026609 0.000028800 0.000036229 -0.000065013 -0.000001917 -0.000025916 0.000051056 -0.000000648 0.000019596 0.000022484 -0.000019228 0.000014142 0.000018180 0.000000491 -0.000004893 -0.000022392 0.000022126 0.000028574 -0.000031365 0.000007539 0.000011912 0.000000859 0.000005891 -0.000009400 -0.000001048 -0.000026755 0.000006067 0.000010751 0.000013201 0.000011560 0.000003331 0.000016829 0.000008034 0.000018209 0.000024293 0.000015148 -0.000013534 0.000007811 -0.000009860 0.000006401 -0.000012019 0.000005238 0.000003396 -0.000006453 -0.000010503 0.000002589 324.10669999999976 AuxInfo=1/0/N:21,19,20,17,18,6,10,5,12,11,14,7,16,3,9,8,13,4,15,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:34BrO1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s5;s4s6;s4;s3;s7;s8;s9s11;s1s8;s10s13;s2s9;s15;s16;s16;s17;s18;s19s20;s5;s5;s6;s6;s10;s11;s12;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000283097 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C19H13BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.10669999999976 0 1 AuxInfo=1/0/N:21,19,20,17,18,6,10,5,12,11,14,7,16,3,9,8,13,4,15,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:34BrO1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s5;s4s6;s4;s3;s7;s8;s9s11;s1s8;s10s13;s2s9;s15;s16;s16;s17;s18;s19s20;s5;s5;s6;s6;s10;s11;s12;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19998.inp" -scrdir="/scratch/" chk=000283097-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 000283097 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 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000232 0.000066 0.023921 0.007580 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.114719e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1439.8525221288 237 551 237 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 34 34 34 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 0 324.10669999999976 AuxInfo=1/0/N:21,19,20,17,18,6,10,5,12,11,14,7,16,3,9,8,13,4,15,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:34BrO1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s5;s4s6;s4;s3;s7;s8;s9s11;s1s8;s10s13;s2s9;s15;s16;s16;s17;s18;s19s20;s5;s5;s6;s6;s10;s11;s12;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.027597 0.000000 5.471683 2.890357 0.000000 4.257279 4.297352 1.424251 0.000000 6.655054 2.940860 1.523618 2.398386 0.000000 6.308306 4.509197 2.458834 2.401947 1.573459 0.000000 4.808994 5.081534 2.364427 1.426729 2.455910 1.524513 0.000000 2.953159 5.159263 2.519120 1.433217 3.780138 3.786766 2.528326 0.000000 5.694455 2.404267 1.408587 2.443453 2.678508 3.853035 3.676751 2.906715 0.000000 4.274064 6.448829 3.660632 2.428084 3.839551 2.672665 1.395898 2.903916 4.861091 0.000000 3.358679 4.866825 2.861801 2.437127 4.360019 4.807894 3.785953 1.434902 2.500617 4.331419 0.000000 4.755987 3.681404 2.442057 2.773820 3.927033 4.813257 4.194721 2.454640 1.447013 5.089256 1.397812 0.000000 1.967945 6.526076 3.763234 2.415775 4.782035 4.341310 2.842054 1.433077 4.330206 2.473780 2.585949 3.822812 0.000000 2.909982 7.061240 4.194767 2.776647 4.808738 3.924998 2.439892 2.476678 5.109582 1.435717 3.841770 4.922092 1.401308 0.000000 7.155829 1.275312 2.520823 3.821756 3.186237 4.666152 4.882043 4.404018 1.497560 6.173108 3.870659 2.576500 5.826691 6.559087 0.000000 7.821313 2.402261 3.855527 5.025289 4.619525 6.072256 6.193727 5.334808 2.609763 7.422813 4.481263 3.097904 6.757177 7.652380 1.505507 0.000000 7.533082 3.649608 4.359826 5.290401 5.315944 6.607797 6.523727 5.349013 3.112064 7.627672 4.367349 3.146359 6.690206 7.685715 2.568978 1.421475 0.000000 9.091992 2.856366 5.024114 6.270319 5.587521 7.121072 7.387668 6.625005 3.839655 8.659608 5.738989 4.343052 8.054452 8.940515 2.509226 1.421316 2.451310 0.000000 8.573153 4.809330 5.772035 6.672811 6.695177 7.999610 7.915743 6.628523 4.509609 8.988392 5.542500 4.394968 7.922228 8.977315 3.854798 2.457428 1.412242 2.825800 0.000000 9.961812 4.240313 6.286459 7.469616 6.913183 8.428385 8.638966 7.688784 5.035488 9.875579 6.668895 5.310394 9.096876 10.066967 3.814138 2.457199 2.829254 1.408712 2.449968 0.000000 9.730748 5.050028 6.603068 7.645037 7.392550 8.817311 8.873085 7.692777 5.308888 10.024563 6.587236 5.333834 9.041017 10.086075 4.342487 2.839169 2.449648 2.446974 1.414228 1.416508 0.000000 7.406360 2.818911 2.190321 3.204259 1.104996 2.246163 3.275361 4.524358 3.023025 4.622070 4.971701 4.368330 5.567042 5.609701 3.162556 4.434968 5.083655 5.353035 6.389377 6.609051 7.058052 0.000000 7.275459 2.654514 2.163636 3.116077 1.103968 2.236077 3.184792 4.420713 3.043370 4.510189 4.886318 4.333265 5.442467 5.481387 3.248271 4.732781 5.673226 5.474380 7.020183 6.860332 7.535306 1.755469 0.000000 6.882941 4.985651 3.259918 3.191596 2.229802 1.105497 2.190364 4.512509 4.618414 3.035834 5.566629 5.590687 4.937743 4.362714 5.334187 6.803993 7.480376 7.734949 8.876910 9.091873 9.603253 2.946193 2.395940 0.000000 6.838877 5.076804 3.187327 3.134144 2.228016 1.106559 2.180172 4.450219 4.516014 3.054807 5.488202 5.493626 4.899214 4.357083 5.238063 6.548356 6.966183 7.620338 8.311978 8.869119 9.178093 2.406541 3.006537 1.773437 0.000000 5.095149 7.216599 4.546498 3.439691 4.429664 3.009952 2.182910 3.998126 5.828950 1.094956 5.426372 6.156440 3.451287 2.187894 7.064939 8.361188 8.603487 9.570028 9.970013 10.812219 10.994776 5.145430 5.041080 3.109797 3.166954 0.000000 2.935488 5.806765 3.955660 3.438313 5.452387 5.836341 4.703143 2.193374 3.486172 5.031633 1.094332 2.165962 2.878543 4.264628 4.741654 5.123595 4.831021 6.321462 5.825729 7.100981 6.887096 6.057518 5.956509 6.569980 6.499373 6.111624 0.000000 5.353975 3.972363 3.425883 3.868113 4.841778 5.852385 5.288304 3.440444 2.188000 6.167277 2.150622 1.094675 4.725708 5.915875 2.775704 2.769170 2.663295 3.872458 3.706161 4.642474 4.575565 5.178257 5.147043 6.612680 6.518471 7.240803 2.475637 0.000000 2.979933 8.152976 5.288613 3.871047 5.849592 4.843080 3.426606 3.459813 6.186693 2.189640 4.738812 5.913151 2.160118 1.094404 7.645437 8.712765 8.691696 10.008245 9.951269 11.113773 11.090813 6.639015 6.504311 5.174337 5.182046 2.502150 4.991018 6.863714 0.000000 6.698102 3.975852 3.925433 4.648203 4.997856 6.111479 5.873280 4.609547 2.824833 6.880170 3.702410 2.690896 5.876151 6.867019 2.800512 2.185319 1.095078 3.445875 2.174099 3.923987 3.439417 4.811798 5.543370 7.065364 6.409616 7.860363 4.167723 2.437261 7.839211 0.000000 9.503750 2.548498 5.114714 6.427866 5.469860 7.032112 7.441355 6.924530 4.087823 8.753908 6.161321 4.783322 8.350333 9.144554 2.672946 2.166885 3.434497 1.095071 3.920434 2.186536 3.447461 5.280456 5.146679 7.506745 7.590709 9.611320 6.819754 4.443889 10.223622 4.338896 0.000000 8.624261 5.761929 6.382582 7.131509 7.371962 8.566468 8.371225 6.950661 5.178486 9.345759 5.851355 4.883439 8.143408 9.230080 4.740143 3.448382 2.175473 3.921199 1.095527 3.443391 2.179805 7.053427 7.811974 9.507760 8.806974 10.330274 6.001443 4.197793 10.146282 2.499649 5.015677 0.000000 10.953708 4.908095 7.194774 8.418075 7.724111 9.270639 9.557969 8.673401 5.977048 10.819676 7.655445 6.291589 10.087747 11.045933 4.682663 3.448759 3.924712 2.174154 3.442704 1.095458 2.181278 7.409042 7.558579 9.864652 9.728230 11.739433 8.074987 5.607793 12.099170 5.019421 2.523226 4.348844 0.000000 10.578869 6.118414 7.681320 8.692844 8.474893 9.891308 9.930948 8.679653 6.382987 11.059842 7.529087 6.326823 9.998205 11.076663 5.438127 3.935001 3.442139 3.439770 2.180022 2.182534 1.095834 8.110146 8.623682 10.689558 10.223595 12.036198 7.739568 5.509704 12.061582 4.343163 4.355882 2.511301 2.513415 0.000000 C19H13BrO 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 0 324.10669999999976 AuxInfo=1/0/N:21,19,20,17,18,6,10,5,12,11,14,7,16,3,9,8,13,4,15,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:34BrO1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s5;s4s6;s4;s3;s7;s8;s9s11;s1s8;s10s13;s2s9;s15;s16;s16;s17;s18;s19s20;s5;s5;s6;s6;s10;s11;s12;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4351790 0.1276658 0.1018989 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= 11476 NPrTT= 58776 LenC2= 10169 LenP2D= 33035. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 237 RedAO= T EigKep= 2.51D-04 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 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= 231 231 231 231 231 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -819.085185384517 -819.088864776667 -0.003679392149 -819.243743819968 -0.154879043301 -818.753572727575 0.490171092392 -819.326106249721 -0.572533522145 -819.358721376189 -0.032615126468 -819.363627577044 -0.004906200855 -819.363856694604 -0.000229117561 -819.363899151883 -0.000042457279 -819.363901753432 -0.000002601549 -819.363901995727 -0.000000242295 -819.363902038600 -0.000000042874 -819.363902044893 -0.000000006292 -819.363902045951 -0.000000001058 -819.363902046021 -0.000000000070 -819.363902046114 -0.000000000093 -819.363902046 16 8.063098121243e+02 -4.778770284683e+03 1.713244048384e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 190357 IEndB= 190357 NGot= 402653184 MDV= 402535874 LenX= 402535874 LenY= 402479264 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652603 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 104 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 9.09D+02 1.13D+01. AX will form 104 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.89D+02 2.21D+00. 102 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 9.98D-01 1.40D-01. 102 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 7.18D-04 2.58D-03. 88 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.55D-07 3.79D-05. 14 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.47D-11 3.02D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 4.02D-15 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 515 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.722 -19.792 249.909 -17.443 -5.518 114.277 638.931 -27.709 537.991 -59.499 -24.871 210.995 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4262S 2018-03-30T15:43:51.000+02:00 -18.75197 -9.99035 -9.96770 -9.93872 -9.93328 -9.92927 -9.92892 -9.92667 -9.92545 -9.92269 -9.92208 -9.92156 -9.92156 -9.92128 -9.91911 -9.91797 -9.91771 -9.91613 -9.91435 -9.90874 -0.94533 -0.82804 -0.78902 -0.78059 -0.76212 -0.73338 -0.70865 -0.68955 -0.68578 -0.67271 -0.65501 -0.61519 -0.58302 -0.57142 -0.55784 -0.54821 -0.52487 -0.51484 -0.48254 -0.46674 -0.44581 -0.44224 -0.42499 -0.42419 -0.41344 -0.40272 -0.39528 -0.38999 -0.38704 -0.38424 -0.36976 -0.36231 -0.35734 -0.35465 -0.33958 -0.33038 -0.32772 -0.32288 -0.31920 -0.31647 -0.30904 -0.30642 -0.29855 -0.28025 -0.25763 -0.24465 -0.24034 -0.23796 -0.23727 -0.20373 -0.19793 -0.10725 -0.07666 -0.05896 -0.04927 -0.04782 -0.02275 -0.00896 0.03996 0.04174 0.05378 0.05526 0.08278 0.09305 0.09384 0.09659 0.10379 0.11536 0.11965 0.12636 0.12987 0.13104 0.14629 0.14863 0.15597 0.16286 0.16652 0.16785 0.18169 0.18528 0.19507 0.20010 0.20669 0.21113 0.21445 0.22236 0.22585 0.24292 0.24984 0.25170 0.25736 0.26479 0.26663 0.27517 0.27848 0.28212 0.29504 0.30197 0.30431 0.30603 0.31431 0.31988 0.32334 0.32955 0.33607 0.34056 0.34943 0.35301 0.35348 0.35821 0.36217 0.36530 0.37248 0.37309 0.37683 0.38479 0.39439 0.39640 0.39783 0.40399 0.40646 0.41275 0.42130 0.42832 0.43002 0.43497 0.44426 0.45283 0.45596 0.46593 0.47383 0.47836 0.48795 0.49790 0.50371 0.51323 0.52103 0.52363 0.53658 0.55805 0.56395 0.57073 0.57595 0.58609 0.59736 0.61141 0.61518 0.62634 0.63505 0.64322 0.65805 0.67075 0.68343 0.71364 0.71869 0.73698 0.75120 0.79543 0.80364 0.82281 0.83209 0.85841 0.88188 0.90531 0.91733 0.92074 0.94406 0.95300 0.95946 0.96789 0.96971 0.99571 1.01099 1.01190 1.04284 1.05871 1.06596 1.07836 1.11316 1.12233 1.13973 1.15800 1.17373 1.17598 1.18482 1.19958 1.21000 1.22953 1.26252 1.28437 1.33356 1.39089 1.44749 1.48255 1.51991 1.69955 8.02496 22.24922 22.39047 22.49252 22.52685 22.54326 22.56005 22.58371 22.58741 22.60553 22.62518 22.65933 22.67292 22.67380 22.68788 22.70142 22.74859 22.76549 22.77730 22.83419 41.55626 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 Br O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.000242 -0.229783 0.131327 -0.188725 -0.520666 -0.556158 0.322811 0.623986 0.217394 -0.435274 -0.438419 -0.406657 -0.433614 -0.190650 -0.000958 0.299291 -0.377425 -0.368485 -0.237805 -0.233982 -0.230926 0.248389 0.271397 0.239561 0.240097 0.250417 0.254830 0.267327 0.243916 0.269900 0.270606 0.232491 0.232691 0.233338 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br O C C C C C C C C C C C C C C C C C C C -0.000242 -0.229783 0.131327 -0.188725 -0.000880 -0.076500 0.322811 0.623986 0.217394 -0.184857 -0.183588 -0.139331 -0.433614 0.053265 -0.000958 0.299291 -0.107525 -0.097879 -0.005314 -0.001291 0.002413 0.00000 1.30879038e-01 -1.52306021e-03 5.21772193e-01 3.54722059e+02 -1.97923040e+01 2.49908867e+02 -1.74432190e+01 -5.51763480e+00 1.14277121e+02 -3.0410 -2.4683 -0.0003 0.0002 0.0003 5.1456 32.5750 44.6455 49.6108 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.5332 44.6439 49.5941 92.6563 96.1636 114.2965 134.4304 165.8736 179.0449 224.2625 255.2337 257.0566 264.8195 301.7577 359.4082 404.6843 410.3578 462.8006 471.8329 481.1245 494.8513 521.6488 570.7496 583.8530 591.6384 614.4682 641.8260 642.4827 666.3039 696.5730 703.7109 723.3384 748.5619 796.9188 819.4805 827.6259 833.1266 849.6365 851.9594 864.1869 943.8288 944.8546 957.1876 981.6887 988.3110 991.8848 993.0374 1002.4131 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