Gaussian 09 GINC-KIMIK2028 CBGUSER 000221875 EM64L-G09RevD.01 1-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 195.3986 0 1 AuxInfo=1/0/N:6,5,8,7,1,2,4,3/CRV:4.3,7.1/rA:14BrClOO1CCC3CHHHHHH/rB:;;;s3;s1s5;s3s4;s2s7;s5;s5;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7871.inp" -scrdir="/scratch/" chk=000221875.chk nprocshared=4 mem=7GB #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 000221875 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 35 16 16 12 12 12 12 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 4 5 5 5 6 6 7 8 8 6 8 5 7 7 6 9 10 11 12 8 13 14 1.9603 1.766 1.454 1.3878 1.1994 1.5175 1.1073 1.1094 1.1046 1.1061 1.5043 1.1122 1.1136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 3 6 6 9 1 1 1 5 5 11 3 3 4 2 2 2 7 7 13 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 7 6 9 10 9 10 10 5 11 12 11 12 12 4 8 8 7 13 14 13 14 14 117.5004 107.7318 102.7299 109.951 112.235 113.1978 110.4314 110.6336 107.5198 106.608 111.7431 111.5704 108.5441 122.8914 106.8969 130.2004 108.7809 109.5908 109.4626 111.7792 109.9246 107.275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 3 3 3 9 9 9 10 10 10 3 3 3 4 4 4 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 9 10 4 8 1 11 12 1 11 12 1 11 12 2 13 14 2 13 14 -99.1169 142.2287 24.6648 -11.7007 169.4098 62.3172 -177.9153 -56.1902 174.691 -65.5415 56.1836 -59.4708 60.2967 -177.9782 153.8535 32.7056 -86.3052 -24.9255 -146.0734 94.9158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 65 100 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 14 14 14 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= 2016 NPrTT= 9623 LenC2= 1925 LenP2D= 6816. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 101 RedAO= T EigKep= 5.68D-03 NBF= 101 NBsUse= 101 1.00D-06 EigRej= -1.00D+00 NBFU= 101 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00093 0.00412 0.01999 0.03627 0.05238 0.05611 0.05724 0.05995 0.07261 0.07333 0.11609 0.14032 0.15191 0.16031 0.16263 0.16306 0.16827 0.22046 0.22683 0.23105 0.24369 0.25499 0.26731 0.29119 0.31992 0.32313 0.32530 0.32771 0.32918 0.33096 0.33190 0.33804 0.40025 0.50731 0.95260 RFO step: Lambda=-2.13100075D-08. 1 2 3 0.00157326 0.00000192 0.00000000 0.00000144 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3.82506 3.51807 2.80672 2.65760 2.34683 2.87259 2.09207 2.08547 2.08084 2.07829 2.87587 2.07457 2.08163 2.04464 1.89964 1.85913 1.91039 1.91022 1.97154 1.90954 1.94777 1.84292 1.83996 1.93630 1.95735 1.93415 2.17341 1.87182 2.23744 1.95153 1.88394 1.86380 1.93293 1.90958 1.92072 -2.29438 1.93082 -0.13197 -0.10003 3.00947 1.22956 -3.00367 -0.83045 -3.02821 -0.97826 1.19496 -0.89608 1.15387 -2.95610 2.66494 0.56306 -1.55714 -0.51028 -2.61216 1.55081 -0.00001 -0.00003 0.00005 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00018 -0.00004 0.00021 -0.00011 0.00013 0.00001 -0.00004 0.00000 0.00001 0.00002 0.00009 -0.00002 -0.00002 0.00000 -0.00002 -0.00017 -0.00013 -0.00002 0.00017 0.00014 0.00013 0.00008 0.00002 0.00007 -0.00023 -0.00005 0.00006 0.00022 -0.00028 -0.00004 0.00009 -0.00002 -0.00003 -0.00011 0.00013 0.00254 0.00266 0.00266 -0.00012 -0.00007 0.00054 0.00076 0.00058 0.00032 0.00054 0.00036 0.00061 0.00083 0.00064 -0.00325 -0.00331 -0.00338 -0.00319 -0.00325 -0.00332 0.00004 -0.00002 0.00004 -0.00008 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00004 0.00000 -0.00009 -0.00004 0.00007 -0.00001 0.00007 -0.00004 0.00000 0.00003 -0.00001 0.00003 -0.00001 0.00002 0.00003 -0.00006 -0.00002 -0.00003 -0.00003 0.00005 0.00004 -0.00002 0.00055 0.00051 0.00050 -0.00003 -0.00021 -0.00012 -0.00015 -0.00016 -0.00019 -0.00022 -0.00023 -0.00006 -0.00009 -0.00009 -0.00012 -0.00010 -0.00014 -0.00030 -0.00029 -0.00033 -0.00014 -0.00006 0.00025 -0.00019 0.00012 0.00003 -0.00005 -0.00001 0.00000 0.00002 0.00007 -0.00001 0.00000 0.00004 -0.00002 -0.00026 -0.00017 0.00006 0.00016 0.00021 0.00009 0.00008 0.00006 0.00006 -0.00020 -0.00006 0.00008 0.00025 -0.00034 -0.00006 0.00005 -0.00006 0.00003 -0.00007 0.00011 0.00309 0.00317 0.00316 -0.00015 -0.00028 0.00042 0.00061 0.00042 0.00013 0.00032 0.00013 0.00055 0.00074 0.00055 -0.00337 -0.00342 -0.00352 -0.00349 -0.00354 -0.00365 3.82492 3.51801 2.80698 2.65741 2.34695 2.87261 2.09202 2.08546 2.08084 2.07831 2.87594 2.07455 2.08164 2.04469 1.89962 1.85887 1.91022 1.91027 1.97170 1.90974 1.94787 1.84299 1.84001 1.93636 1.95714 1.93409 2.17349 1.87207 2.23710 1.95147 1.88400 1.86374 1.93296 1.90951 1.92083 -2.29129 1.93399 -0.12881 -0.10019 3.00919 1.22998 -3.00306 -0.83003 -3.02809 -0.97794 1.19509 -0.89554 1.15461 -2.95555 2.66157 0.55965 -1.56067 -0.51378 -2.61570 1.54717 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000016 0.005915 0.001573 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.269939e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 4 5 5 5 6 6 7 8 8 6 8 5 7 7 6 9 10 11 12 8 13 14 2.0241 1.8617 1.4853 1.4063 1.2419 1.5201 1.1071 1.1036 1.1011 1.0998 1.5218 1.0978 1.1016 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 5 3 3 3 6 6 9 1 1 1 5 5 11 3 3 4 2 2 2 7 7 13 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 7 6 9 10 9 10 10 5 11 12 11 12 12 4 8 8 7 13 14 13 14 14 117.1495 108.8413 106.5203 109.4573 109.4473 112.9607 109.4083 111.5993 105.5913 105.4217 110.9417 112.1477 110.8189 124.5272 107.2474 128.1959 111.8146 107.942 106.7877 110.7489 109.4107 110.049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 5 5 3 3 3 9 9 9 10 10 10 3 3 3 4 4 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 5 5 5 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 6 9 10 4 8 1 11 12 1 11 12 1 11 12 2 13 14 2 13 -131.4581 110.6279 -7.5611 -5.7316 172.4302 70.4487 -172.0976 -47.5815 -173.5039 -56.0501 68.4659 -51.3419 66.1119 -169.3721 152.69 32.2611 -89.2178 -29.2371 -149.666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 195.3986 AuxInfo=1/0/N:6,5,8,7,1,2,4,3/CRV:4.3,7.1/rA:14BrClOO1CCC3CHHHHHH/rB:;;;s3;s1s5;s3s4;s2s7;s5;s5;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 5.416334 0.000000 3.154526 3.831063 0.000000 3.284719 2.993762 2.274354 0.000000 2.870879 5.065958 1.453969 2.735135 0.000000 1.960300 5.867559 2.400131 3.579017 1.517457 0.000000 3.245729 2.663172 1.387834 1.199442 2.429739 3.272067 0.000000 4.138176 1.766034 2.324363 2.455791 3.690087 4.346207 1.504318 0.000000 3.881132 5.691251 2.012383 3.611802 1.107302 2.190994 3.202190 4.309846 0.000000 3.082562 5.060801 2.108459 2.322476 1.109405 2.204477 2.527282 3.992080 1.820594 0.000000 2.523230 6.862863 3.380112 4.344229 2.182835 1.104625 4.231238 5.406653 2.595117 2.577324 0.000000 2.511127 6.140194 2.644440 4.287329 2.181817 1.106111 3.700763 4.464748 2.534828 3.125592 1.794673 0.000000 4.806691 2.381808 2.430225 3.273918 3.882090 4.628843 2.177492 1.112189 4.237852 4.371188 5.696809 4.554225 0.000000 3.813503 2.381059 2.812725 3.027320 4.081913 4.353513 2.155170 1.113575 4.804788 4.490098 5.435306 4.340421 1.792368 0.000000 2.2624171 0.5412913 0.4787006 -9.97114 -9.96838 -9.18041 -7.00658 -6.99181 -6.99165 -1.04817 -0.96923 -0.81217 -0.78144 -0.71312 -0.65469 -0.59084 -0.52384 -0.48543 -0.46780 -0.43487 -0.42916 -0.41615 -0.39327 -0.38483 -0.36816 -0.35122 -0.31817 -0.28294 -0.26608 -0.26062 -0.25544 -0.25317 -0.24466 -0.05701 -0.05414 0.00061 0.03095 0.03825 0.04944 0.06760 0.09569 0.10735 0.12107 0.13430 0.14373 0.16110 0.16772 0.17380 0.19821 0.23702 0.25663 0.26956 0.27400 0.28348 0.29350 0.30278 0.33035 0.35339 0.37845 0.41343 0.42614 0.45101 0.45591 0.48511 0.52244 0.55738 0.61143 0.64115 0.68066 0.70343 0.73059 0.79235 0.82240 0.84870 0.85503 0.87491 0.92119 0.93350 0.97035 1.01747 1.06526 1.08859 1.11240 1.20595 1.23479 1.61262 1.67828 5.89152 5.89988 5.90690 6.82083 8.66455 22.35190 22.44643 22.56458 22.57635 41.49014 41.52135 217.54109 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 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 -100.69984 -18.81867 -18.77865 -10.04615 -9.98147 -9.97114 -9.96838 -9.18041 -7.00658 -6.99181 -6.99165 -1.04817 -0.96923 -0.81217 -0.78144 -0.71312 -0.65469 -0.59084 -0.52384 -0.48543 -0.46780 -0.43487 -0.42916 -0.41615 -0.39327 -0.38483 -0.36816 -0.35122 -0.31817 -0.28294 -0.26608 -0.26062 -0.25544 -0.25317 -0.24466 -0.05701 -0.05414 0.00061 0.03095 0.03825 0.04944 0.06760 0.09569 0.10735 0.12107 0.13430 0.14373 0.16110 0.16772 0.17380 0.19821 0.23702 0.25663 0.26956 0.27400 0.28348 0.29350 0.30278 0.33035 0.35339 0.37845 0.41343 0.42614 0.45101 0.45591 0.48511 0.52244 0.55738 0.61143 0.64115 0.68066 0.70343 0.73059 0.79235 0.82240 0.84870 0.85503 0.87491 0.92119 0.93350 0.97035 1.01747 1.06526 1.08859 1.11240 1.20595 1.23479 1.61262 1.67828 5.89152 5.89988 5.90690 6.82083 8.66455 22.35190 22.44643 22.56458 22.57635 41.49014 41.52135 217.54109 -0.00001 0.00013 0.00014 -0.00027 -0.00014 -0.00007 -0.00014 -0.00018 0.00004 0.00002 0.00002 0.00839 0.01042 -0.03887 0.42086 0.32773 0.21221 -0.18285 0.04502 0.04398 -0.04325 0.06572 0.01793 0.02923 -0.05695 -0.04010 0.00861 -0.08797 0.01383 -0.00059 0.00185 -0.00105 0.00020 -0.00061 0.00821 0.00386 -0.18761 -0.02373 0.03331 -0.03094 -0.01261 0.02402 0.05792 0.01822 0.06349 -0.01473 -0.01519 0.03739 -0.03191 0.00770 0.01657 0.02381 -0.06573 0.01546 0.03188 0.01253 0.00549 -0.04967 -0.00380 -0.08609 0.01478 0.14661 0.02917 0.00113 0.04050 0.01390 -0.02237 0.06181 0.02884 -0.02928 -0.01107 -0.03104 -0.00997 0.01343 -0.06174 -0.02781 0.05873 -0.02101 0.05872 0.00403 0.00894 -0.01729 0.00992 0.03394 0.03499 -0.07039 -0.04700 0.08437 0.02629 -0.02591 -0.04177 0.06796 -2.24018 0.12084 0.02670 0.02147 -0.00127 0.00673 -0.02512 -0.01042 0.00506 0.00003 -0.00025 -0.00030 0.00061 0.00012 0.00053 0.00255 0.00067 -0.00018 -0.00005 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0.00213 0.00050 -0.01677 -0.00329 -0.00694 0.02861 -0.01782 -0.00688 -0.02687 0.02870 -0.05726 -0.07806 -0.07399 0.01499 0.06948 -0.07201 0.01193 0.07547 -0.02088 0.00979 0.04220 0.15671 -0.00096 -0.11059 -0.02874 -0.10914 -0.48663 -0.02349 0.09214 0.16280 -0.18966 -0.66583 -0.13705 0.39610 1.64268 0.97479 -0.03435 -1.25813 -0.35485 -0.11352 0.26463 -0.02900 0.05661 0.41162 0.41860 1.07967 -0.21215 -0.65157 -0.18578 0.23558 0.15225 -0.13463 0.42737 0.26301 -0.30996 0.12262 0.10058 -0.26930 0.09518 -0.62014 -0.25450 0.47374 -0.86270 -0.16794 0.41879 -0.51097 0.07706 0.42072 -1.12563 0.73855 2.13865 -1.48563 -0.45539 0.17469 0.07838 -0.19850 -0.06787 -0.01220 -0.00054 0.03037 -0.12386 -0.03116 -0.03370 -0.11286 -0.00938 -0.10390 -0.01388 -0.00477 -0.00712 0.00000 0.00004 0.00001 0.00006 -0.00029 -0.00002 -0.00044 0.00001 0.00000 0.00001 -0.00002 0.00283 0.00578 -0.00820 0.06029 -0.02334 -0.06085 0.10584 -0.09350 0.02593 -0.02905 0.02781 -0.00426 0.15839 0.14713 -0.02473 0.05701 -0.07151 0.07965 -0.02941 -0.00447 0.00158 -0.05140 -0.04135 0.06787 0.00829 -0.02492 0.01204 0.00634 0.03389 0.02191 -0.06128 -0.03562 -0.00259 -0.05698 -0.00959 -0.01950 0.12339 -0.05079 0.09019 0.00542 -0.01105 0.00806 -0.02469 -0.09930 0.01071 -0.02615 -0.06854 -0.02443 -0.01597 0.01021 0.07053 -0.02460 -0.00676 0.02118 0.06353 -0.04185 0.04674 0.03618 -0.00442 -0.03897 -0.06517 0.07735 0.22866 0.00215 0.00121 0.12669 0.06558 -0.01898 -0.36770 0.68593 -0.66216 0.70495 -0.46696 0.04782 -0.57796 -0.23715 -0.07560 -0.08789 -0.00158 0.00254 -0.00380 0.12353 -0.00673 -0.00027 0.02591 0.00253 0.00637 -0.00195 0.00127 -0.00028 0.00000 -0.00032 -0.00006 -0.00044 0.00067 -0.00004 0.00421 -0.00005 0.00007 -0.00005 0.00008 0.00104 -0.00798 0.00525 -0.01690 -0.00603 -0.00806 0.01407 -0.03222 0.02356 -0.02808 0.02304 -0.01183 0.07191 0.07395 -0.01459 0.04098 -0.07353 0.10692 -0.04074 -0.01346 0.00900 -0.10018 -0.07600 0.08795 0.04926 -0.03612 -0.01745 0.00655 0.39285 0.32284 -0.28487 -0.35641 -0.50698 -1.26018 0.20098 -0.22815 1.47427 0.02203 1.27375 0.55269 -0.34501 -0.21271 0.04025 -0.68878 -0.00069 0.24512 -0.99933 0.35350 0.03908 -0.21912 0.40864 -0.46703 0.02706 -0.11470 -0.00389 -0.10984 0.08911 0.12530 0.06733 -0.04615 -0.04713 0.16085 0.01539 -0.27932 -0.35227 0.78891 -0.77080 0.69627 0.46519 -1.41753 1.10443 -1.83800 1.02126 0.12782 0.42712 0.00314 0.18027 0.27786 0.01073 0.00508 -0.00147 -0.05801 0.00677 0.00215 -0.14558 -0.02211 -0.11889 0.01596 -0.00369 0.00077 -0.00001 0.00001 0.00000 -0.00031 -0.00006 -0.00018 -0.00008 -0.00029 0.00006 -0.00004 0.00014 0.00491 0.00261 0.05374 0.00253 0.02669 -0.07552 -0.06297 -0.04494 -0.11832 -0.11120 -0.04207 0.12330 0.03781 -0.04943 0.13142 0.06403 -0.00467 0.00750 -0.00733 -0.00966 -0.12443 0.01877 0.01634 0.02420 0.06960 0.00114 0.01839 0.02846 -0.01188 0.01053 -0.00465 -0.06693 -0.02843 0.04253 -0.08850 0.00894 0.02297 0.10023 0.00411 -0.01441 -0.01302 -0.02352 -0.04960 -0.00323 -0.09966 -0.00857 0.01905 0.02221 -0.05641 0.03644 -0.00414 0.04003 -0.04108 -0.02426 -0.00146 -0.14488 0.16317 0.07782 0.16767 0.00677 0.06665 -0.02492 -0.09490 0.13849 0.09183 0.06433 0.21168 0.30174 0.12375 -0.49536 -0.83730 0.12034 0.08512 -0.30422 0.67543 -0.72971 -0.00173 0.00007 0.01929 -0.00188 -0.00484 0.01202 0.02121 0.01856 0.00405 0.00379 -0.00043 0.00167 -0.00007 0.00434 0.00000 0.00026 0.00009 0.00111 0.00065 0.00381 0.00067 0.00002 -0.00037 0.00100 -0.00167 -0.01487 0.00650 -0.01860 -0.00670 0.00691 -0.00586 -0.01249 -0.02076 -0.04506 -0.05546 0.00368 0.05812 0.00605 -0.02196 0.09654 0.01893 -0.00541 0.04285 -0.04003 -0.00651 -0.18034 0.02138 0.03053 0.02081 0.21372 0.03010 0.03022 0.22206 -0.07848 0.11989 0.16337 -0.91609 -0.52376 0.43763 -1.21526 0.36777 0.14957 1.31121 0.35494 -0.40605 0.27451 -0.37445 0.08790 0.00075 -1.25541 -0.03957 -0.07798 0.11090 -0.75925 0.67451 -0.57617 0.35810 -0.14080 -0.02273 -0.28686 -0.38452 -0.03589 0.00306 -0.23986 -0.63136 0.30242 -0.49024 0.12027 -0.21739 0.17041 -0.65629 -1.24820 0.18405 -0.82929 1.18894 1.69985 -0.19128 -0.11301 1.20865 -0.95677 0.63289 -0.00264 -0.21093 -0.19275 -0.03842 0.00897 -0.01237 -0.00374 -0.12330 -0.03274 -0.12906 0.01886 -0.02237 0.01520 0.00013 -0.00001 0.00006 0.00001 -0.00037 -0.00007 -0.00025 0.00000 -0.00036 0.00006 0.00014 -0.00007 0.00430 -0.00017 0.05397 0.00449 0.02379 -0.07868 -0.07651 -0.06502 -0.11216 0.06517 0.12133 -0.10561 0.00758 0.02337 0.01664 -0.14524 -0.03087 0.00232 0.00817 -0.06342 0.07954 0.05057 -0.04514 0.02397 -0.10027 -0.00346 -0.05066 0.00638 -0.00832 -0.00228 -0.01377 -0.03586 -0.02221 0.00471 -0.04197 0.05452 -0.07079 -0.07627 0.07736 0.04126 0.01805 -0.02817 0.00036 -0.00431 0.07289 -0.00819 0.05345 0.02344 0.02950 -0.04205 0.02124 -0.00693 -0.08083 -0.06438 0.06003 -0.16571 0.08523 0.07100 -0.00183 0.16322 0.01328 0.01746 -0.23443 -0.05685 0.17166 0.20413 0.30525 -0.14656 -0.17105 -0.01929 0.33665 0.18438 -0.04504 1.20705 0.31065 -0.53308 -0.03722 -0.12284 -0.01547 -0.00223 -0.01627 0.05256 0.02566 0.02181 -0.00011 0.00454 -0.00369 -0.00436 0.00386 0.00545 0.00002 -0.00024 0.00025 0.00130 0.00052 0.00405 -0.00022 0.00056 -0.00042 -0.00151 0.00121 -0.01549 0.00876 -0.01740 -0.00168 0.00090 -0.01197 -0.02128 -0.02201 -0.05031 0.03582 0.07285 -0.03066 -0.00320 0.02563 0.03249 -0.07565 -0.04063 -0.02528 0.00792 -0.09164 0.13434 0.07541 -0.04365 0.02735 -0.27896 0.01348 -0.31477 0.28364 0.01304 0.04165 0.12529 -0.73909 -0.57192 -0.02953 -0.46867 0.91869 -1.10987 -0.97390 1.00214 0.30051 0.08652 -0.19543 -0.05695 -0.11309 0.74777 -0.04881 0.56812 0.48386 0.57053 -0.47076 0.19500 -0.38233 -0.40241 -0.49068 0.24699 -0.43439 -0.24326 -0.15356 -0.21196 0.00774 0.21836 0.62844 0.22797 -0.41712 0.28303 -0.89598 -1.22374 0.68970 -0.17789 0.31032 -0.59267 -0.29461 0.19764 -2.56741 0.20294 0.20559 -0.07363 0.52771 0.15696 -0.03639 0.12531 -0.41121 -0.02609 -0.13278 0.00646 -0.12975 0.04691 0.00865 -0.04260 -0.00736 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21324 0.76991 1.35829 1.16650 1.14077 0.52867 0.37780 0.34339 0.02451 0.02650 0.02363 0.74382 1.22405 0.97372 1.01218 1.08581 0.91660 1.78731 1.80345 1.79777 0.22850 0.22726 0.22764 0.72832 0.93244 0.86151 0.62225 0.96514 0.83390 1.13235 0.85933 0.94902 0.87844 1.05942 1.19577 1.18547 0.23880 0.38719 0.36348 1.13247 0.85917 0.97832 0.83082 1.20454 1.10537 1.09802 0.38519 0.34613 0.21870 1.17439 0.81419 0.74872 0.59890 0.74657 0.86471 0.98780 0.02587 0.09898 0.22964 1.17439 0.81419 0.72797 0.78684 0.92671 0.84321 0.85089 0.17565 0.16404 0.18423 1.17457 0.81405 0.81119 0.16117 0.82108 0.81398 0.84027 0.06683 0.08806 0.06712 1.17425 0.81415 0.72554 0.82990 0.79409 0.95586 0.92794 0.08182 0.22825 0.19199 0.51060 0.24632 0.50275 0.22755 0.50635 0.21308 0.50620 0.20417 0.49928 0.20686 0.49843 0.20553 -2.5838 -0.9003 3.5014 4.4436 -64.3483 -60.0184 -66.8306 5.0293 -0.1237 -0.5035 -0.6158 3.7140 -3.0982 5.0293 -0.1237 -0.5035 -26.5842 -55.9802 63.4868 -1.9198 -34.8179 34.3237 -0.8916 -14.5952 20.2346 1.1068 -1770.1306 -350.7368 -312.1088 -54.8909 -38.1453 -61.3112 60.0560 -8.1668 57.9756 -361.5077 -340.8333 -104.6015 28.8018 -1.1051 -22.2899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.3986 AuxInfo=1/0/N:6,5,8,7,1,2,4,3/CRV:4.3,7.1/rA:14BrClOO1CCC3CHHHHHH/rB:;;;s3;s1s5;s3s4;s2s7;s5;s5;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 6.462659 0.000000 3.358801 3.979533 0.000000 4.315037 3.144149 2.345192 0.000000 2.945018 5.239184 1.485253 2.806323 0.000000 2.024133 6.325611 2.444374 4.047567 1.520107 0.000000 3.987782 2.808475 1.406342 1.241888 2.467802 3.587894 0.000000 4.803352 1.861684 2.358593 2.489100 3.754336 4.630166 1.521845 0.000000 3.933534 5.676949 2.089668 3.408925 1.107076 2.157993 3.096879 4.326826 0.000000 3.074438 5.235443 2.125053 2.328759 1.103582 2.199421 2.508005 3.983034 1.804295 0.000000 2.551022 7.289461 3.409580 4.772474 2.172495 1.101131 4.501224 5.659319 2.481325 2.595953 0.000000 2.547661 6.494784 2.628887 4.668791 2.186495 1.099782 3.946479 4.703316 2.579144 3.114342 1.811858 0.000000 5.164906 2.435211 2.438094 3.303258 3.917568 4.707102 2.169096 1.097813 4.304812 4.407216 5.750931 4.544644 0.000000 4.483730 2.421550 2.856193 3.007496 4.169419 4.755088 2.154922 1.101554 4.928106 4.365499 5.817050 4.807038 1.802156 0.000000 2.5638938 0.3912500 0.3670819 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= 99 99 99 99 100 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2016 NPrTT= 9623 LenC2= 1915 LenP2D= 6701. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 101 RedAO= T EigKep= 6.15D-03 NBF= 101 NBsUse= 101 1.00D-06 EigRej= -1.00D+00 NBFU= 101 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= 98 98 99 99 100 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -779.289529202955 -779.235897077804 0.053632125151 -779.377794720264 -0.141897642460 -779.349750632277 0.028044087987 -779.422184446337 -0.072433814060 -779.432205198469 -0.010020752133 -779.432490856768 -0.000285658299 -779.432520502416 -0.000029645647 -779.432523287345 -0.000002784929 -779.432523367920 -0.000000080575 -779.432523377161 -0.000000009241 -779.432523377641 -0.000000000480 -779.432523377683 -0.000000000042 -779.432523377682 0.000000000001 -779.432523378 14 7.683620005872e+02 -2.676042306566e+03 7.083245942016e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14243075. IVT= 50393 IEndB= 50393 NGot= 939524096 MDV= 926204728 LenX= 926204728 LenY= 926194086 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= 5151 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.01653368e+00 -3.54194895e-01 1.37754298e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 17 8 8 6 6 6 6 1 1 1 1 1 1 -0.003888265 0.014811370 -0.013607391 0.038787174 0.003947023 -0.018195886 0.003572844 0.006432516 0.019133740 0.005131203 -0.021932570 -0.064306388 -0.001244126 -0.010780167 0.001589960 -0.013997534 -0.010835348 0.014785530 -0.001877798 0.014301029 0.052490475 -0.018842269 0.012118631 0.022569694 -0.006671792 -0.000573377 -0.003715133 -0.002526703 0.001985742 0.002334128 0.002007047 -0.000071199 -0.001078940 0.002287292 -0.001418747 -0.002609230 -0.003716059 -0.001352639 -0.008248038 0.000978986 -0.006632263 -0.001142521 0.064306388 0.017032249 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -779.446021327144 -779.446147002245 -0.000125675101 -779.446146327426 0.000000674819 -779.446147509406 -0.000001181980 -779.446148051486 -0.000000542080 -779.446148136243 -0.000000084757 -779.446148136712 -0.000000000468 -779.446148136781 -0.000000000069 -779.446148136779 0.000000000002 -779.446148137 9 7.678844850503e+02 -2.639459777536e+03 6.902791365536e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14243075. IVT= 50393 IEndB= 50393 NGot= 939524096 MDV= 926204728 LenX= 926204728 LenY= 926194086 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= 5151 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 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 -100.702475 -18.830942 -18.785984 -10.056070 -9.987994 -9.980615 -9.975819 -9.181001 -7.007637 -6.992658 -6.992459 -1.032001 -0.958856 -0.791500 -0.774004 -0.713573 -0.663911 -0.592499 -0.533332 -0.479123 -0.465630 -0.436051 -0.429347 -0.417504 -0.395121 -0.380889 -0.367906 -0.345116 -0.325558 -0.282711 -0.267448 -0.263200 -0.256208 -0.254826 -0.251925 -0.077842 -0.069417 -0.031539 0.029164 0.035842 0.044104 0.045058 0.095919 0.105987 0.106748 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1.418272 1.384660 1.537970 1.299124 1.354799 2.353350 1.974963 1.450472 1.609322 1.700212 1.288399 1.724685 2.699232 1.816157 2.727100 3.035001 2.644270 2.937153 2.755326 3.074260 2.720610 2.763726 2.891867 2.891505 2.972277 2.897995 3.145880 2.921582 2.917794 2.640580 2.602049 2.703998 2.698412 2.832755 5.013572 5.291162 16.513139 16.528297 16.369481 3.204403 34.747173 57.407135 57.403416 57.384718 57.378816 105.850889 105.843038 561.698164 7.678844850503D+02 PT745.700S Fri Dec 1 10:46:08 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Cl O O C C C C H H H H H H 0.026786 0.028326 -0.249258 -0.158745 -0.289771 -0.648108 0.341679 -0.723786 0.243080 0.269702 0.280569 0.289624 0.293863 0.296040 0.00000 -9.98062 -9.97582 -9.18100 -7.00764 -6.99266 -6.99246 -1.03200 -0.95886 -0.79150 -0.77400 -0.71357 -0.66391 -0.59250 -0.53333 -0.47912 -0.46563 -0.43605 -0.42935 -0.41750 -0.39512 -0.38089 -0.36791 -0.34512 -0.32556 -0.28271 -0.26745 -0.26320 -0.25621 -0.25483 -0.25193 -0.07784 -0.06942 -0.03154 0.02916 0.03584 0.04410 0.04506 0.09592 0.10599 0.10675 0.12357 0.14063 0.15697 0.16496 0.17083 0.18380 0.22816 0.25341 0.26094 0.27251 0.27408 0.28446 0.29425 0.32207 0.33558 0.38113 0.40271 0.41702 0.45321 0.46046 0.48519 0.49034 0.53185 0.60246 0.62844 0.67674 0.69709 0.71873 0.77797 0.79718 0.83249 0.84499 0.87860 0.90515 0.92096 0.96126 1.02571 1.06944 1.09424 1.10972 1.17073 1.22038 1.59039 1.65684 5.88804 5.89633 5.90154 6.15936 8.63626 22.33119 22.43689 22.55005 22.56627 41.46161 41.50318 217.50776 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 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 -100.70248 -18.83094 -18.78598 -10.05607 -9.98799 -9.98062 -9.97582 -9.18100 -7.00764 -6.99266 -6.99246 -1.03200 -0.95886 -0.79150 -0.77400 -0.71357 -0.66391 -0.59250 -0.53333 -0.47912 -0.46563 -0.43605 -0.42935 -0.41750 -0.39512 -0.38089 -0.36791 -0.34512 -0.32556 -0.28271 -0.26745 -0.26320 -0.25621 -0.25483 -0.25193 -0.07784 -0.06942 -0.03154 0.02916 0.03584 0.04410 0.04506 0.09592 0.10599 0.10675 0.12357 0.14063 0.15697 0.16496 0.17083 0.18380 0.22816 0.25341 0.26094 0.27251 0.27408 0.28446 0.29425 0.32207 0.33558 0.38113 0.40271 0.41702 0.45321 0.46046 0.48519 0.49034 0.53185 0.60246 0.62844 0.67674 0.69709 0.71873 0.77797 0.79718 0.83249 0.84499 0.87860 0.90515 0.92096 0.96126 1.02571 1.06944 1.09424 1.10972 1.17073 1.22038 1.59039 1.65684 5.88804 5.89633 5.90154 6.15936 8.63626 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-0.29524 -0.61715 -1.25602 -0.38890 -0.19222 1.13937 1.66198 0.55684 0.21550 1.13703 -0.76164 1.06798 -0.08507 -0.21146 0.18060 -0.05569 0.02893 -0.09659 0.00102 -0.10785 -0.04647 -0.12780 0.02246 -0.02606 0.01538 0.00078 -0.00001 0.00007 0.00001 -0.00038 -0.00007 -0.00031 -0.00001 -0.00034 0.00006 0.00009 -0.00008 0.00479 0.00111 0.05927 0.01312 0.02236 -0.08372 -0.07374 -0.07094 -0.10384 -0.07225 -0.16968 -0.03480 0.00514 -0.01347 -0.02822 -0.13973 0.04440 0.01818 0.01220 -0.05522 0.07469 -0.00604 0.03594 0.03337 -0.08140 0.02409 -0.06380 0.00482 -0.00487 0.01334 -0.00424 0.03728 -0.01973 -0.02268 -0.06159 0.02576 -0.09514 -0.03311 0.07966 0.03411 0.01642 -0.02517 0.03236 -0.05195 0.00123 0.07559 0.03254 0.02611 0.00527 -0.04541 -0.02408 0.00034 -0.00297 -0.07017 -0.08435 0.03132 -0.19976 -0.08790 0.00221 0.12396 0.07942 -0.00007 -0.26711 -0.06546 0.06223 0.26403 0.16795 -0.01302 -0.20195 0.07439 0.10042 0.17565 0.41928 1.27816 0.11509 -0.41141 -0.05688 -0.12254 0.01219 -0.00768 -0.01258 0.02501 0.02577 0.02370 0.00113 0.00777 -0.00324 -0.00475 0.00389 0.00513 0.00001 -0.00035 0.00017 0.00146 0.00028 0.00413 -0.00037 0.00046 -0.00048 -0.00112 0.00142 -0.01221 -0.00845 -0.01571 -0.00024 0.00089 -0.01124 -0.01875 -0.02652 -0.05147 -0.03593 -0.08218 -0.03610 0.00694 0.00853 0.00610 -0.09008 0.04525 -0.00675 0.01371 -0.08380 0.12868 -0.00893 0.04591 0.03225 -0.20105 0.07525 -0.29570 0.34226 -0.00046 -0.09927 -0.20313 0.79975 -0.43479 -0.17683 -0.83656 0.45527 -1.33684 -0.54964 1.04599 0.32005 -0.07289 -0.21507 0.31340 -0.65031 0.19005 0.74002 0.32988 0.43732 -0.13136 -0.66173 -0.49496 -0.01982 -0.16360 -0.28868 -0.48110 0.21221 -0.10970 0.08688 -0.16338 0.01346 0.30337 0.59177 0.15282 -0.41014 0.04924 -0.98946 -1.14711 -0.54434 0.32785 0.31287 -0.24960 -0.29808 -0.53640 -2.56437 0.23760 -0.20448 0.03825 0.54112 -0.14989 0.04428 0.11759 -0.05953 -0.03672 -0.13725 0.00642 -0.13492 0.04650 0.01749 -0.03884 -0.00601 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21422 0.76824 1.36311 1.13387 1.15528 0.55938 0.36040 0.37640 0.02820 0.02556 0.02296 0.74384 1.22402 0.97410 1.01222 1.08767 0.92283 1.78222 1.80283 1.80207 0.22931 0.22756 0.22768 0.65828 0.92156 0.91151 0.56969 0.96719 0.94870 1.13242 0.85928 0.95320 0.89094 1.02402 1.19560 1.19150 0.21365 0.40810 0.39553 1.13256 0.85912 0.98195 0.85147 1.23350 1.08691 1.04934 0.42090 0.32900 0.25934 1.17441 0.81420 0.74884 0.60552 0.75469 0.84789 0.98734 0.00794 0.10021 0.20809 1.17444 0.81419 0.72994 0.79561 0.92038 0.82531 0.85077 0.15374 0.16839 0.19979 1.17467 0.81409 0.81324 0.18834 0.80664 0.82003 0.80347 0.04586 0.08803 0.07697 1.17435 0.81414 0.72757 0.83278 0.72974 0.93405 0.96643 0.07195 0.19780 0.23123 0.50990 0.24818 0.50321 0.21984 0.50697 0.21489 0.50723 0.19891 0.50451 0.20388 0.50227 0.19794 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Cl O O C C C C H H H H H H -0.007631 -0.013267 -0.264234 -0.204090 -0.249121 -0.632551 0.368667 -0.680042 0.241922 0.276944 0.278147 0.293862 0.291608 0.299787 0.00000 -1.06499820e+00 -2.82863672e-01 1.21419610e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7070 -0.7190 3.0862 4.1676 -68.8513 -60.5030 -65.5999 7.7272 -0.6237 -2.0437 -3.8666 4.4817 -0.6152 7.7272 -0.6237 -2.0437 -13.8778 -48.9271 42.8558 1.1192 -35.4720 28.4236 -0.0020 -11.7502 13.2243 0.1516 -2384.0239 -342.4876 -247.9659 21.1119 -96.4046 1.8128 26.3677 -50.4516 33.4462 -446.9998 -426.0938 -94.4992 10.0970 -11.9874 -3.5856 0 -779.4461481 8.957E-9 3.356E-5 -2.8747034,3.3320568,-0.4573535,5.7449826,-0.4637091,-1.519461 C01 [X(C4H6Br1Cl1O2)] -1.0649982 -0.2828637 1.2141961 @ 0.000001442 -0.000015290 -0.000005720 -0.000028131 0.000004768 0.000009899 0.000084614 0.000032301 -0.000031068 0.000021477 -0.000027582 -0.000050562 -0.000061158 -0.000051740 -0.000007351 0.000001795 0.000019283 -0.000020738 -0.000090004 0.000011060 0.000111269 0.000061484 0.000003529 -0.000024829 0.000004369 0.000009341 0.000010383 0.000015482 0.000000886 0.000009648 -0.000000399 -0.000000400 0.000007015 0.000002272 0.000002693 -0.000000006 -0.000008498 0.000011045 -0.000000655 -0.000004747 0.000000107 -0.000007286 195.3986 AuxInfo=1/0/N:6,5,8,7,1,2,4,3/CRV:4.3,7.1/rA:14BrClOO1CCC3CHHHHHH/rB:;;;s3;s1s5;s3s4;s2s7;s5;s5;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000221875 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H6BrClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.3986 0 1 AuxInfo=1/0/N:6,5,8,7,1,2,4,3/CRV:4.3,7.1/rA:14BrClOO1CCC3CHHHHHH/rB:;;;s3;s1s5;s3s4;s2s7;s5;s5;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23860.inp" -scrdir="/scratch/" chk=000221875-Freq.chk nprocshared=4 mem=7GB #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 000221875 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 35 16 16 12 12 12 12 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 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 (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| 0.000175 0.000057 0.124459 0.043545 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.655355e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 401.8499931085 101 223 101 35 35 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.3986 AuxInfo=1/0/N:6,5,8,7,1,2,4,3/CRV:4.3,7.1/rA:14BrClOO1CCC3CHHHHHH/rB:;;;s3;s1s5;s3s4;s2s7;s5;s5;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 6.462659 0.000000 3.358801 3.979534 0.000000 4.315036 3.144150 2.345192 0.000000 2.945017 5.239184 1.485252 2.806322 0.000000 2.024133 6.325612 2.444374 4.047567 1.520107 0.000000 3.987782 2.808476 1.406342 1.241888 2.467802 3.587895 0.000000 4.803352 1.861684 2.358593 2.489101 3.754335 4.630167 1.521845 0.000000 3.933533 5.676949 2.089668 3.408924 1.107076 2.157993 3.096880 4.326826 0.000000 3.074438 5.235444 2.125053 2.328759 1.103582 2.199421 2.508006 3.983034 1.804295 0.000000 2.551022 7.289461 3.409581 4.772473 2.172495 1.101132 4.501224 5.659320 2.481325 2.595953 0.000000 2.547660 6.494784 2.628887 4.668790 2.186495 1.099782 3.946479 4.703316 2.579144 3.114342 1.811859 0.000000 5.164906 2.435211 2.438095 3.303258 3.917568 4.707103 2.169096 1.097812 4.304812 4.407216 5.750932 4.544644 0.000000 4.483730 2.421550 2.856193 3.007496 4.169418 4.755088 2.154921 1.101554 4.928106 4.365500 5.817050 4.807038 1.802155 0.000000 C4H6BrClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.3986 AuxInfo=1/0/N:6,5,8,7,1,2,4,3/CRV:4.3,7.1/rA:14BrClOO1CCC3CHHHHHH/rB:;;;s3;s1s5;s3s4;s2s7;s5;s5;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;; 2.5638945 0.3912499 0.3670819 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= 2016 NPrTT= 9623 LenC2= 1915 LenP2D= 6701. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 101 RedAO= T EigKep= 6.15D-03 NBF= 101 NBsUse= 101 1.00D-06 EigRej= -1.00D+00 NBFU= 101 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= 99 99 99 99 99 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -779.302021937010 -779.207546422235 0.094475514775 -779.373623720216 -0.166077297981 -779.357865148130 0.015758572087 -779.428608142571 -0.070742994441 -779.445823946651 -0.017215804081 -779.446085075010 -0.000261128359 -779.446153040933 -0.000067965923 -779.446156228257 -0.000003187323 -779.446156426214 -0.000000197957 -779.446156457918 -0.000000031704 -779.446156458407 -0.000000000490 -779.446156458473 -0.000000000066 -779.446156458467 0.000000000006 -779.446156458 14 7.678844913425e+02 -2.639459651697e+03 6.902790107878e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14243239. IVT= 50557 IEndB= 50557 NGot= 939524096 MDV= 926204564 LenX= 926204564 LenY= 926193922 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= 5151 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523851 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14219519. 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= 5151 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 43 vectors produced by pass 0 Test12= 5.13D-15 2.22D-09 XBig12= 8.26D+01 5.37D+00. AX will form 43 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.13D-15 2.22D-09 XBig12= 4.62D+01 1.78D+00. 42 vectors produced by pass 2 Test12= 5.13D-15 2.22D-09 XBig12= 1.34D-01 5.72D-02. 42 vectors produced by pass 3 Test12= 5.13D-15 2.22D-09 XBig12= 1.28D-04 1.54D-03. 29 vectors produced by pass 4 Test12= 5.13D-15 2.22D-09 XBig12= 2.25D-08 2.13D-05. 4 vectors produced by pass 5 Test12= 5.13D-15 2.22D-09 XBig12= 4.35D-12 3.23D-07. 1 vectors produced by pass 6 Test12= 5.13D-15 2.22D-09 XBig12= 5.19D-16 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 203 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.951 -2.744 70.259 5.603 -4.321 54.331 117.959 -2.653 118.466 18.333 -13.586 108.252 (Enter /mnt/data/applications/G09/g09/l716.exe) PT274.200S Fri Dec 1 10:47:52 2017 -100.70247 -18.83095 -18.78598 -10.05607 -9.98800 -9.98062 -9.97582 -9.18100 -7.00763 -6.99265 -6.99246 -1.03200 -0.95886 -0.79150 -0.77401 -0.71358 -0.66391 -0.59250 -0.53334 -0.47912 -0.46563 -0.43605 -0.42935 -0.41751 -0.39513 -0.38089 -0.36791 -0.34512 -0.32556 -0.28272 -0.26744 -0.26320 -0.25621 -0.25483 -0.25193 -0.07784 -0.06942 -0.03154 0.02915 0.03577 0.04409 0.04503 0.09590 0.10600 0.10674 0.12357 0.14062 0.15697 0.16496 0.17081 0.18381 0.22815 0.25339 0.26094 0.27250 0.27406 0.28447 0.29423 0.32206 0.33557 0.38117 0.40265 0.41705 0.45315 0.46046 0.48520 0.49033 0.53183 0.60247 0.62843 0.67674 0.69708 0.71875 0.77798 0.79718 0.83248 0.84500 0.87861 0.90514 0.92095 0.96127 1.02569 1.06943 1.09424 1.10972 1.17072 1.22041 1.59040 1.65684 5.88805 5.89633 5.90154 6.15937 8.63627 22.33119 22.43688 22.55005 22.56626 41.46160 41.50318 217.50776 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Cl O O C C C C H H H H H H -0.007641 -0.013261 -0.264224 -0.204125 -0.249262 -0.632614 0.368770 -0.680029 0.241989 0.277004 0.278149 0.293867 0.291598 0.299780 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Br Cl O O C C C C -0.007641 -0.013261 -0.264224 -0.204125 0.269732 -0.060599 0.368770 -0.088651 0.00000 -9.32644215e-01 8.89211551e-01 -1.01383655e+00 8.59509474e+01 -2.74356734e+00 7.02591767e+01 5.60293796e+00 -4.32083711e+00 5.43309253e+01 -10.8596 -5.4257 -0.0026 -0.0020 0.0015 5.5966 10.5645 19.2433 48.5446 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.7294 18.8766 48.5146 122.0844 186.1962 215.0312 285.7095 341.3671 423.8941 536.0205 537.9824 659.8515 721.5175 787.1422 874.8337 912.5396 942.3885 977.0794 1069.2590 1090.6768 1164.8615 1175.4055 1211.4188 1276.3888 1284.2727 1354.3166 1425.9543 1428.5920 1460.0732 1683.4159 3002.6167 3059.8827 3060.2971 3085.4906 3146.6360 3148.4462 6.8490 12.1539 4.8675 4.4427 6.0040 4.3489 3.0425 5.4747 3.3270 3.3824 3.8235 6.4151 5.3798 3.3158 2.3988 1.8472 2.9745 1.6777 2.2808 2.7904 1.2479 1.3734 1.1546 1.1805 1.3673 1.3531 1.0913 1.1058 1.0794 10.5644 1.0602 1.0589 1.0589 1.1022 1.1096 1.1058 0.0003 0.0026 0.0067 0.0390 0.1226 0.1185 0.1463 0.3759 0.3522 0.5726 0.6520 1.6457 1.6501 1.2104 1.0817 0.9063 1.5564 0.9437 1.5364 1.9557 0.9976 1.1179 0.9983 1.1331 1.3287 1.4622 1.3074 1.3296 1.3558 17.6391 5.6318 5.8416 5.8432 6.1822 6.4733 6.4586 2.1068 0.2073 5.2189 1.1939 3.8460 1.9104 7.7055 14.7192 10.4440 9.4894 13.2017 8.1076 28.3975 0.5821 15.0882 9.6189 69.6814 19.1520 16.5367 307.1034 57.3774 6.8752 0.3286 30.4704 26.8616 5.5350 29.2370 10.7431 19.9976 160.8191 21.2242 13.7051 9.8763 4.3255 4.6026 1.3659 35 17 8 8 6 6 6 6 1 1 1 1 1 1 -0.12 0.04 -0.02 0.14 0.21 -0.09 0.04 -0.18 0.05 0.05 -0.07 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