Gaussian 09 GINC-KIMIK2023 CBGUSER 000069237 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 239.84959999999995 0 1 AuxInfo=1/0/N:6,5,8,7,1,2,4,3/E:(5,6)/CRV:4.3,7.1/rA:14BrBrOO1CCC3CHHHHHH/rB:;;;s3;s5;s3s4;s1s2s7;s5;s5;s6;s6;s6;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9748.inp" -scrdir="/scratch/" chk=000069237.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000069237 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 79 16 16 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 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 6 7 8 8 8 5 7 7 6 9 10 11 12 13 8 14 1.9346 1.933 1.4313 1.3665 1.2248 1.5139 1.0957 1.0956 1.0935 1.095 1.095 1.5015 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 11 11 12 3 3 4 1 1 1 2 2 7 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 11 12 13 12 13 13 4 8 8 2 7 14 7 14 14 115.5628 109.0055 109.4595 109.4564 109.7452 109.7507 109.4091 110.9589 110.5992 110.6008 108.8465 108.8408 106.881 125.5229 109.3293 125.1384 113.8368 107.6741 107.9912 106.8034 108.0597 112.5799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 13 11 12 13 11 12 13 1 2 14 1 2 14 179.9994 -59.9569 59.9508 0.0031 -178.925 179.9979 -59.1037 59.1056 60.1307 -178.9708 -60.7616 -60.1354 60.763 178.9723 -119.4119 117.9524 -0.4916 61.6549 -60.9808 -179.4248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 1711 NPrTT= 8157 LenC2= 1691 LenP2D= 6186. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 94 RedAO= T EigKep= 4.81D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00582 0.00747 0.01276 0.02135 0.04282 0.04544 0.05483 0.05675 0.05851 0.07817 0.09888 0.10820 0.13583 0.15918 0.15999 0.16000 0.16423 0.16719 0.18654 0.19929 0.22703 0.23487 0.24212 0.24922 0.25780 0.29559 0.31504 0.33985 0.34168 0.34201 0.34241 0.34334 0.34901 0.35318 0.51616 0.92100 RFO step: Lambda=-2.57293968D-06. 1 2 3 0.00143676 0.00000232 0.00000000 0.00000219 0.00000132 0.00000132 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 3.78728 3.78849 2.83727 2.62889 2.35337 2.87826 2.08821 2.08821 2.08890 2.08415 2.08415 2.88972 2.07120 2.02071 1.86660 1.88109 1.88132 1.97091 1.97081 1.88906 1.91098 1.93750 1.93767 1.89000 1.89003 1.89640 2.18235 1.87775 2.22309 1.95798 1.91580 1.86376 1.91471 1.86238 1.94866 3.13870 -1.02056 1.01478 0.00071 -3.14061 -3.14158 -1.05578 1.05565 1.07532 -3.12206 -1.01063 -1.07508 1.01072 3.12216 -2.07100 2.05316 -0.00772 1.07088 -1.08815 3.13416 0.00000 0.00003 0.00056 0.00001 -0.00030 0.00010 -0.00010 -0.00011 -0.00021 0.00015 0.00015 0.00027 0.00016 -0.00007 -0.00022 0.00003 0.00002 0.00004 0.00004 0.00008 -0.00006 0.00019 0.00019 -0.00005 -0.00005 -0.00022 0.00012 0.00015 -0.00027 0.00025 0.00000 -0.00008 -0.00005 -0.00005 -0.00007 -0.00001 -0.00007 0.00005 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00008 0.00009 0.00007 -0.00008 -0.00007 -0.00010 0.00013 -0.00015 -0.00002 0.00014 -0.00013 0.00000 -0.00004 -0.00007 0.00158 0.00023 -0.00026 -0.00040 -0.00022 -0.00022 0.00000 -0.00021 -0.00021 -0.00049 -0.00020 -0.00054 -0.00003 -0.00055 -0.00050 0.00029 0.00029 0.00040 0.00047 -0.00019 -0.00018 -0.00015 -0.00015 0.00019 -0.00028 0.00039 -0.00010 0.00004 0.00003 0.00009 0.00002 0.00012 -0.00030 -0.00009 -0.00007 -0.00015 -0.00052 0.00061 -0.00003 -0.00003 -0.00004 0.00049 0.00050 0.00048 -0.00049 -0.00049 -0.00050 -0.00061 -0.00069 -0.00067 0.00056 0.00048 0.00050 -0.00016 0.00000 0.00151 0.00002 -0.00017 0.00035 -0.00024 -0.00024 -0.00059 0.00055 0.00054 0.00092 0.00062 -0.00061 -0.00190 -0.00063 -0.00078 0.00063 0.00063 0.00184 -0.00061 0.00129 0.00127 -0.00023 -0.00023 -0.00156 0.00075 0.00016 -0.00091 0.00176 0.00033 -0.00103 0.00012 -0.00080 -0.00042 -0.00094 -0.00161 -0.00018 0.00089 0.00023 0.00002 0.00015 -0.00009 0.00166 0.00178 0.00154 -0.00180 -0.00168 -0.00192 0.00080 -0.00171 -0.00053 0.00012 -0.00238 -0.00120 -0.00020 -0.00007 0.00309 0.00025 -0.00043 -0.00005 -0.00045 -0.00046 -0.00058 0.00034 0.00033 0.00043 0.00042 -0.00116 -0.00193 -0.00118 -0.00128 0.00092 0.00092 0.00224 -0.00014 0.00110 0.00109 -0.00038 -0.00038 -0.00137 0.00047 0.00055 -0.00102 0.00180 0.00036 -0.00094 0.00013 -0.00068 -0.00072 -0.00103 -0.00168 -0.00033 0.00037 0.00084 -0.00001 0.00012 -0.00013 0.00216 0.00228 0.00203 -0.00229 -0.00217 -0.00242 0.00019 -0.00239 -0.00119 0.00068 -0.00191 -0.00071 3.78708 3.78841 2.84036 2.62914 2.35295 2.87821 2.08776 2.08775 2.08832 2.08449 2.08448 2.89015 2.07162 2.01955 1.86467 1.87991 1.88004 1.97184 1.97173 1.89130 1.91085 1.93860 1.93877 1.88962 1.88965 1.89503 2.18281 1.87830 2.22207 1.95978 1.91616 1.86283 1.91485 1.86171 1.94793 3.13767 -1.02224 1.01445 0.00108 -3.13976 -3.14159 -1.05566 1.05552 1.07748 -3.11978 -1.00860 -1.07737 1.00856 3.11974 -2.07080 2.05076 -0.00891 1.07156 -1.09006 3.13345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000559 0.000144 0.004662 0.001437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.420256e-06 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 6 7 8 8 8 5 7 7 6 9 10 11 12 13 8 14 2.0041 2.0048 1.5014 1.3912 1.2454 1.5231 1.105 1.105 1.1054 1.1029 1.1029 1.5292 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002 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 5 5 5 11 11 12 3 3 4 1 1 1 2 2 7 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 11 12 13 12 13 13 4 8 8 2 7 14 7 14 14 115.778 106.9483 107.7783 107.7917 112.9251 112.9188 108.2352 109.4913 111.0104 111.0205 108.2891 108.2908 108.6559 125.0393 107.5871 127.3736 112.184 109.7671 106.7859 109.705 106.7068 111.6499 -DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 11 12 13 11 12 13 11 12 13 1 2 14 1 2 179.8343 -58.474 58.1424 0.0409 -179.9435 -179.9995 -60.4918 60.4846 61.6114 -178.881 -57.9046 -61.5974 57.9102 178.8866 -118.6595 117.6373 -0.4421 61.3566 -62.3466 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.84959999999995 AuxInfo=1/0/N:6,5,8,7,1,2,4,3/E:(5,6)/CRV:4.3,7.1/rA:14BrBrOO1CCC3CHHHHHH/rB:;;;s3;s5;s3s4;s1s2s7;s5;s5;s6;s6;s6;s8;/rC:;;;;;;;;;;;;;; 0.000000 3.240700 0.000000 3.721902 3.692856 0.000000 3.233095 3.205559 2.304858 0.000000 4.887948 4.840111 1.431349 2.711807 0.000000 5.980529 5.932238 2.398336 4.201534 1.513903 0.000000 2.785860 2.769303 1.366519 1.224778 2.367305 3.663041 0.000000 1.934644 1.933028 2.340939 2.423072 3.672725 4.723108 1.501456 0.000000 4.837528 5.354936 2.072253 2.685736 1.095690 2.147842 2.646669 4.024325 0.000000 5.388048 4.766239 2.072146 2.685635 1.095599 2.147845 2.646536 4.012377 1.788494 0.000000 6.893292 6.837467 3.355690 4.829889 2.161475 1.093508 4.506355 5.696216 2.496788 2.496856 0.000000 6.307619 5.793814 2.655583 4.628622 2.158103 1.095004 3.949647 4.812223 3.062302 2.496311 1.779998 0.000000 5.852232 6.279174 2.655618 4.628636 2.158116 1.094994 3.949687 4.821975 2.496283 3.062278 1.779926 1.759090 0.000000 2.498296 2.497787 2.389777 3.306895 3.821011 4.552091 2.169572 1.092328 4.315568 4.302344 5.608437 4.495629 4.508028 0.000000 1.0474053 0.5843121 0.4151906 -9.90196 -1.05548 -0.97387 -0.82553 -0.75370 -0.73256 -0.66105 -0.58792 -0.53136 -0.49738 -0.47036 -0.43490 -0.42523 -0.40663 -0.37591 -0.37284 -0.36660 -0.33318 -0.32154 -0.28276 -0.28248 -0.26517 -0.26428 -0.25953 -0.25190 -0.09345 -0.08221 -0.00141 0.02846 0.03326 0.03536 0.06633 0.07003 0.07272 0.07424 0.09140 0.10739 0.12352 0.14681 0.15982 0.16065 0.17763 0.18100 0.20640 0.25026 0.26296 0.26337 0.27155 0.29687 0.32111 0.32378 0.33617 0.37023 0.37465 0.39832 0.42591 0.43836 0.44036 0.45503 0.47447 0.48456 0.49360 0.50969 0.58225 0.65902 0.70483 0.76206 0.81868 0.84095 0.87363 0.89935 0.92442 0.96308 1.01089 1.05537 1.07570 1.07976 1.19278 1.25451 1.63359 1.68814 6.24234 6.84168 22.34793 22.47945 22.54070 22.61485 41.48388 41.51037 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 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 -18.83295 -18.78242 -10.05582 -10.01804 -9.96709 -9.90196 -1.05548 -0.97387 -0.82553 -0.75370 -0.73256 -0.66105 -0.58792 -0.53136 -0.49738 -0.47036 -0.43490 -0.42523 -0.40663 -0.37591 -0.37284 -0.36660 -0.33318 -0.32154 -0.28276 -0.28248 -0.26517 -0.26428 -0.25953 -0.25190 -0.09345 -0.08221 -0.00141 0.02846 0.03326 0.03536 0.06633 0.07003 0.07272 0.07424 0.09140 0.10739 0.12352 0.14681 0.15982 0.16065 0.17763 0.18100 0.20640 0.25026 0.26296 0.26337 0.27155 0.29687 0.32111 0.32378 0.33617 0.37023 0.37465 0.39832 0.42591 0.43836 0.44036 0.45503 0.47447 0.48456 0.49360 0.50969 0.58225 0.65902 0.70483 0.76206 0.81868 0.84095 0.87363 0.89935 0.92442 0.96308 1.01089 1.05537 1.07570 1.07976 1.19278 1.25451 1.63359 1.68814 6.24234 6.84168 22.34793 22.47945 22.54070 22.61485 41.48388 41.51037 0.00005 0.00001 -0.00047 -0.00002 -0.00005 -0.00004 0.01018 0.01228 0.29847 0.42644 0.12173 -0.22888 0.14351 -0.06389 -0.03535 -0.05901 0.07488 -0.09986 0.06504 0.01484 -0.05745 -0.01120 0.00640 -0.00249 -0.00021 -0.00661 -0.00501 -0.00018 -0.01753 -0.00295 -0.09550 -0.12183 -0.12402 -0.02444 -0.01526 -0.00405 0.01930 -0.00489 -0.06938 0.02534 -0.00220 -0.00663 -0.02343 0.01272 0.00133 -0.00082 0.00068 0.01299 -0.00521 -0.00744 -0.00744 -0.02025 -0.00456 -0.00878 -0.03862 -0.09475 -0.09493 -0.02615 -0.01342 0.09409 -0.00540 -0.01683 -0.05490 -0.01806 -0.00331 -0.01943 -0.00378 -0.08278 -0.07552 -0.01600 -0.04326 0.00331 0.04139 0.02404 -0.06779 -0.05259 0.01852 -0.03425 0.00070 0.00328 -0.00557 -0.01160 0.03860 0.00831 0.01178 0.01601 1.51915 -1.61874 0.04779 0.00334 -0.02124 0.00345 -0.00524 0.00152 -0.00019 0.00013 0.00117 0.00209 -0.00001 0.00011 -0.00152 0.00076 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0.00672 0.02644 0.00318 0.00387 0.04472 0.00598 0.05833 -0.01518 0.00757 -0.07667 -0.00059 0.00281 -0.17803 0.11426 -0.07557 -0.15462 0.11827 0.05347 -0.47673 0.23345 -0.95133 0.46366 0.55551 -0.17548 -0.66455 -0.02164 -0.12299 -0.01687 -0.00233 0.00150 0.01876 0.00357 0.01124 -0.00361 0.00042 0.00016 0.00004 0.00059 0.00037 0.00037 0.00388 -0.00368 -0.00071 -0.00577 -0.00045 -0.00003 0.00736 0.02891 0.01307 0.00922 -0.03273 -0.01602 0.03621 0.01570 0.05530 -0.06414 0.06932 -0.13273 0.07182 -0.08224 -0.02139 0.01374 -0.00067 0.00874 0.01274 0.04812 0.00769 -0.04267 0.08432 -0.04958 -0.14836 0.11570 -0.01545 -0.23841 -0.34988 -0.67117 -0.06276 -0.15161 -0.70756 0.00975 1.69545 -0.61125 -1.21245 -0.27995 -0.21210 0.07703 -0.06173 -0.26242 -0.49854 0.09334 0.01062 0.29932 -0.13091 0.25656 0.01548 0.41855 0.11873 0.05594 0.71309 0.03876 0.46409 -0.14294 0.23788 -0.27647 -0.11430 -0.17546 -0.04726 0.09658 0.88087 0.01576 -0.83951 -0.64001 1.09133 0.03458 1.80366 -0.64742 -1.18032 -0.10587 0.30073 0.00114 0.08401 0.14464 0.01159 -0.02565 -0.09365 -0.01481 -0.13958 -0.00391 -0.00041 0.00006 0.00001 0.00000 -0.00008 -0.00020 -0.00038 0.00210 -0.00391 -0.00275 0.00022 0.05909 0.06596 0.09399 0.05604 0.00516 0.05205 -0.04256 -0.07689 0.02667 0.09528 0.09837 0.10284 0.18335 0.07166 0.05769 0.00891 -0.00748 0.00641 -0.00457 0.01228 0.00001 0.00623 -0.00435 -0.00335 0.00257 0.01324 -0.00354 -0.00288 -0.04309 -0.03827 -0.00739 -0.00228 -0.00260 -0.02947 -0.00994 -0.14310 0.00844 -0.08543 -0.01663 0.00628 -0.08831 -0.00632 -0.05650 -0.01913 -0.00117 0.01329 0.01126 -0.01969 -0.00066 0.00663 0.02647 0.00396 -0.00097 0.04471 -0.00092 0.06029 0.00061 0.00573 -0.07589 0.00022 -0.00774 -0.17749 -0.10761 -0.06036 -0.16786 0.11747 0.05544 -0.48529 0.23886 0.93999 -0.45899 0.56614 -0.17825 -0.66572 -0.02205 -0.12284 -0.01712 0.00386 0.00151 0.01876 0.00363 0.01123 -0.00361 0.00041 0.00016 0.00004 0.00057 0.00039 0.00036 0.00388 -0.00370 -0.00073 -0.00604 0.00031 -0.00009 0.00731 0.02908 0.01299 0.00955 0.03201 -0.01644 -0.03623 0.01621 0.06627 0.04985 0.07031 0.13486 0.06902 0.08434 0.01040 -0.01279 0.00586 -0.00861 0.01228 -0.04796 0.00584 0.03961 0.08326 0.03551 -0.15002 -0.08886 0.03475 -0.23486 -0.35661 -0.67710 -0.06942 -0.16672 -0.72349 -0.02060 -1.66747 0.71784 -1.17823 -0.27758 -0.21045 -0.08812 0.04518 -0.25933 -0.50048 0.08751 -0.05848 0.30655 0.00084 -0.27411 0.01023 0.42181 0.11385 -0.02283 0.71024 0.00214 0.50726 0.11154 0.21643 -0.26899 -0.10832 0.18222 -0.05116 -0.00537 0.87718 0.02278 -0.84502 -0.64330 1.10177 0.02816 -1.78822 0.63573 -1.19865 -0.09242 0.30365 0.00363 0.08205 0.15112 -0.01784 -0.02521 -0.09370 -0.01627 -0.13932 -0.00409 -0.00025 -0.00002 -0.00004 -0.00022 -0.00026 -0.00009 -0.00008 0.00694 -0.00061 0.06210 0.00024 -0.01567 0.07678 -0.08110 0.06461 0.19347 -0.00176 0.06565 -0.00073 0.14073 0.01194 -0.00066 -0.03878 -0.00046 0.00886 -0.00994 0.05852 -0.02271 -0.09525 -0.00023 0.07336 0.00033 -0.03007 0.00038 0.05723 0.00060 0.01873 0.00037 0.00096 -0.00815 -0.03416 0.06512 -0.00147 0.00684 -0.13226 0.08236 -0.00106 -0.00342 0.05518 -0.04874 -0.01096 0.00029 0.00004 -0.02518 0.05807 -0.14988 0.01233 -0.00419 0.05518 0.01285 0.05377 -0.02703 -0.01569 -0.00064 0.00059 -0.00392 -0.05278 -0.00170 -0.07297 -0.18324 0.08423 -0.00841 -0.05575 -0.01459 -0.16621 0.04590 -0.12482 0.04546 0.33940 0.98543 0.00201 0.00444 0.01074 1.07511 -0.13213 0.08091 0.02022 -0.10023 -0.00009 0.01772 0.00708 0.01088 -0.00108 0.00537 0.00144 0.00071 0.00015 0.00047 0.00401 0.00139 0.00030 -0.01711 -0.00798 -0.02803 -0.00007 -0.00614 0.00170 -0.00776 0.02252 0.02771 -0.00018 0.03111 0.00006 0.04393 -0.00980 0.00207 -0.03958 -0.00016 0.06620 -0.02164 0.12209 -0.04201 -0.17610 -0.00044 0.11996 0.00050 0.02289 0.00355 0.63090 0.00729 0.15842 -0.00236 0.00958 -0.06635 -0.21809 0.48095 0.02207 -0.24048 -1.50405 1.28492 -0.01649 -0.05392 0.88742 -0.89278 0.86257 0.00833 0.02060 -0.09790 0.08433 -1.76126 0.12440 0.32585 1.60644 0.42088 -0.30621 -0.24100 -0.34893 -0.00359 0.32854 -0.02333 -0.24097 -0.04179 -0.62294 0.11469 -0.76586 0.01246 -0.22838 -0.01938 -0.19967 -0.28112 -1.11840 -0.49880 -1.45844 -2.32401 -0.01079 -0.01464 -0.04589 -2.00811 0.49731 0.07601 -0.38280 0.25865 -0.00763 -0.11443 -0.06979 -0.14861 0.03886 -0.05240 0.03369 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 1.21700 0.77046 1.24216 1.03434 1.37582 0.41985 0.23128 0.51426 0.01903 0.02255 0.01986 1.21703 0.77032 1.25774 1.01872 1.37641 0.43135 0.21806 0.51434 0.01932 0.02237 0.01984 1.13233 0.85932 0.95179 0.86995 0.99460 1.25197 1.20377 0.12045 0.45461 0.38432 1.13251 0.85915 0.97879 0.84584 1.31245 1.01096 1.06527 0.42315 0.35291 0.18808 1.17432 0.81426 0.75007 0.57870 0.74430 0.99034 0.88744 0.00704 0.19554 0.09101 1.17418 0.81434 0.72670 0.67499 0.89167 0.94124 0.90695 0.14990 0.22654 0.17430 1.17452 0.81408 0.80566 0.13964 0.85021 0.75714 0.87875 -0.02615 0.17405 0.01909 1.17446 0.81396 0.71494 1.00308 0.83175 0.75777 0.98226 0.17219 0.14205 0.32074 0.51652 0.24839 0.51655 0.24840 0.51093 0.26804 0.51226 0.25572 0.51225 0.25575 0.50542 0.11139 -2.9806 0.0110 1.7385 3.4506 -60.9802 -64.5536 -69.7091 0.0550 2.4224 -0.0164 4.1008 0.5274 -4.6281 0.0550 2.4224 -0.0164 -139.1316 0.4788 -9.6231 -32.8036 0.5446 -11.5173 -40.3115 0.3638 -10.2696 0.0243 -1817.4181 -527.6117 -246.8214 1.1918 -35.3290 -1.4538 0.5824 -28.7252 0.3944 -372.9780 -355.9853 -135.0979 0.0626 -17.8895 -0.2025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.84959999999995 AuxInfo=1/0/N:6,5,8,7,1,2,4,3/E:(5,6)/CRV:4.3,7.1/rA:14BrBrOO1CCC3CHHHHHH/rB:;;;s3;s5;s3s4;s1s2s7;s5;s5;s6;s6;s6;s8;/rC:;;;;;;;;;;;;;; 0.000000 3.327145 0.000000 3.823307 3.812617 0.000000 3.394991 3.402323 2.339989 0.000000 5.063555 5.052844 1.501420 2.779046 0.000000 6.102482 6.084169 2.430510 4.265294 1.523109 0.000000 2.903084 2.902560 1.391150 1.245350 2.450765 3.721139 0.000000 2.004144 2.004781 2.357800 2.490219 3.764995 4.767076 1.529173 0.000000 4.986137 5.544847 2.118615 2.716536 1.105032 2.202764 2.696342 4.086917 0.000000 5.546655 4.973373 2.118790 2.712722 1.105034 2.202689 2.694146 4.085204 1.790644 0.000000 7.037814 7.020279 3.401309 4.907021 2.159934 1.105401 4.579026 5.759093 2.550817 2.550638 0.000000 6.424772 5.921196 2.686596 4.685724 2.177331 1.102885 4.002672 4.852768 3.115890 2.549451 1.789811 0.000000 5.947532 6.409292 2.686684 4.688181 2.177456 1.102884 4.004410 4.854484 2.549661 3.115928 1.789828 1.791897 0.000000 2.546883 2.546323 2.373885 3.356610 3.875223 4.548389 2.185483 1.096030 4.344799 4.347420 5.620398 4.496712 4.494428 0.000000 0.9878698 0.5479252 0.3915128 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= 93 93 93 93 93 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 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= 1711 NPrTT= 8157 LenC2= 1690 LenP2D= 6138. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 94 RedAO= T EigKep= 5.47D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -332.649942893366 -332.579723734613 0.070219158754 -332.748995693072 -0.169271958460 -332.690802570545 0.058193122528 -332.815183210612 -0.124380640067 -332.830389903635 -0.015206693023 -332.830685362317 -0.000295458683 -332.830761286810 -0.000075924493 -332.830763447229 -0.000002160419 -332.830763598140 -0.000000150911 -332.830763604169 -0.000000006029 -332.830763604701 -0.000000000532 -332.830763604731 -0.000000000029 -332.830763604731 -0.000000000001 -332.830763605 14 3.141501892933e+02 -1.429636185621e+03 4.520682659499e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10931989. IVT= 46214 IEndB= 46214 NGot= 939524096 MDV= 929507538 LenX= 929507538 LenY= 929498261 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.17267422e+00 4.34421770e-03 6.83973273e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 8 8 6 6 6 6 1 1 1 1 1 1 0.015693296 0.021096266 -0.001056558 0.016176319 -0.022604448 -0.000471968 0.010901542 0.000758924 0.023501898 -0.002736046 0.000609016 -0.033762423 -0.031228434 -0.000039282 -0.012800594 0.003220669 0.000138333 0.009342230 0.002294191 -0.000651360 0.014774508 -0.009862237 0.000878139 0.010905740 0.002385414 0.003215470 -0.006968867 0.002484195 -0.003470617 -0.006904837 -0.004772677 -0.000090130 -0.004060395 -0.001384448 -0.005796979 0.002773899 -0.001436565 0.005862116 0.002611558 -0.001735220 0.000094551 0.002115810 0.033762423 0.011155000 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -332.839770649487 -332.839855143427 -0.000084493940 -332.839832425519 0.000022717908 -332.839866323130 -0.000033897610 -332.839868750623 -0.000002427493 -332.839868840641 -0.000000090018 -332.839868851555 -0.000000010914 -332.839868852115 -0.000000000560 -332.839868852176 -0.000000000061 -332.839868852178 -0.000000000002 -332.839868852 10 3.136447355880e+02 -1.413669502601e+03 4.444765266391e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10931989. IVT= 46214 IEndB= 46214 NGot= 939524096 MDV= 929507538 LenX= 929507538 LenY= 929498261 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= 4465 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 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 -18.832656 -18.786279 -10.060069 -10.027397 -9.975161 -9.909726 -1.034136 -0.957858 -0.805798 -0.745446 -0.726436 -0.660539 -0.585157 -0.526972 -0.486791 -0.458150 -0.428624 -0.417985 -0.401608 -0.374653 -0.367536 -0.363943 -0.334160 -0.326696 -0.281929 -0.281160 -0.265701 -0.265569 -0.258771 -0.251319 -0.107219 -0.100971 -0.012029 0.028833 0.031563 0.032826 0.046664 0.065617 0.069752 0.070536 0.087186 0.100333 0.111540 0.141007 0.151424 0.153036 0.174740 0.175648 0.194765 0.240163 0.257296 0.265303 0.266755 0.284318 0.310665 0.327523 0.329373 0.366378 0.367409 0.395951 0.424638 0.436723 0.449430 0.452355 0.464599 0.478319 0.488967 0.497398 0.574783 0.660815 0.700809 0.760416 0.805577 0.831489 0.856801 0.901135 0.919992 0.952875 1.003340 1.050674 1.064409 1.065912 1.182785 1.238947 1.626309 1.667944 6.042709 6.577067 22.332635 22.468339 22.519823 22.602238 41.474061 41.502795 29.115846 29.116864 15.957562 15.959421 15.959794 15.956477 2.489781 2.820458 0.861019 0.553712 1.472764 1.372939 1.533100 1.710993 1.382015 1.188441 1.840705 1.039410 1.515516 1.492426 1.269086 1.268988 1.291754 1.957000 2.036125 0.876523 0.973521 0.930289 0.746421 2.133417 1.820456 1.480195 1.783129 0.516920 0.334500 0.970178 1.621539 0.302536 0.205469 0.501778 1.113417 1.002336 1.846075 1.125788 1.111854 1.059498 1.137108 1.184204 2.093191 1.631725 1.420822 0.987177 1.470960 1.553014 1.991501 1.894624 1.359377 1.618419 1.318564 1.284738 1.743240 1.414178 1.733905 1.004559 2.417926 1.024108 2.228234 1.111838 2.747411 2.274464 2.681465 2.515336 2.751712 2.910347 2.799332 2.912324 2.932436 2.911698 2.761768 2.453503 2.571403 2.648064 2.879918 2.654157 5.101833 5.239516 2.981009 3.112299 57.391088 57.404671 57.378797 57.382445 105.849697 105.844041 3.136447355880D+02 PT320.900S Sat Jun 3 13:41:31 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br O O C C C C H H H H H H 0.133388 0.134506 -0.223110 -0.169113 -0.233036 -0.680812 0.413000 -0.913204 0.235091 0.235055 0.221026 0.232016 0.232000 0.383194 0.00000 -9.90973 -1.03414 -0.95786 -0.80580 -0.74545 -0.72644 -0.66054 -0.58516 -0.52697 -0.48679 -0.45815 -0.42862 -0.41799 -0.40161 -0.37465 -0.36754 -0.36394 -0.33416 -0.32670 -0.28193 -0.28116 -0.26570 -0.26557 -0.25877 -0.25132 -0.10722 -0.10097 -0.01203 0.02883 0.03156 0.03283 0.04666 0.06562 0.06975 0.07054 0.08719 0.10033 0.11154 0.14101 0.15142 0.15304 0.17474 0.17565 0.19476 0.24016 0.25730 0.26530 0.26675 0.28432 0.31067 0.32752 0.32937 0.36638 0.36741 0.39595 0.42464 0.43672 0.44943 0.45235 0.46460 0.47832 0.48897 0.49740 0.57478 0.66082 0.70081 0.76042 0.80558 0.83149 0.85680 0.90114 0.91999 0.95288 1.00334 1.05067 1.06441 1.06591 1.18278 1.23895 1.62631 1.66794 6.04271 6.57707 22.33264 22.46834 22.51982 22.60224 41.47406 41.50280 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 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 -18.83266 -18.78628 -10.06007 -10.02740 -9.97516 -9.90973 -1.03414 -0.95786 -0.80580 -0.74545 -0.72644 -0.66054 -0.58516 -0.52697 -0.48679 -0.45815 -0.42862 -0.41799 -0.40161 -0.37465 -0.36754 -0.36394 -0.33416 -0.32670 -0.28193 -0.28116 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1.06478 0.00034 1.53758 -1.16986 -1.12517 -0.15819 0.25655 0.00250 0.07240 -0.11863 0.02727 -0.02435 -0.09091 -0.01210 -0.13548 -0.00361 -0.00014 -0.00003 -0.00004 -0.00024 -0.00033 -0.00010 -0.00007 0.00732 -0.00259 0.06428 -0.00004 -0.01677 0.08646 -0.07525 -0.09171 0.18163 0.00006 -0.04246 0.00116 0.15288 0.00831 0.00057 -0.04806 -0.00035 0.00315 0.00351 0.04653 -0.07857 -0.04038 0.00032 0.07587 0.00050 -0.03169 0.00090 -0.04549 0.00111 0.04674 -0.02475 -0.00057 -0.00180 0.02953 0.06112 0.01250 0.00043 -0.12129 -0.00130 0.09511 -0.00050 0.06148 -0.05380 -0.01060 -0.00010 -0.00135 -0.03210 0.02825 -0.12795 0.01933 0.00231 -0.07662 0.01343 0.06278 0.00181 -0.01339 0.00477 -0.00048 -0.05647 0.00024 -0.06911 -0.00166 -0.20678 0.06820 0.00199 -0.06755 -0.00343 -0.19459 -0.00335 -0.16555 0.10149 0.30510 0.98945 -0.00168 -0.08076 0.00001 1.04301 -0.18223 0.06853 0.03013 0.10231 0.00061 0.01982 0.00646 0.01229 -0.00122 0.00575 0.00137 0.00070 0.00011 0.00048 0.00409 0.00127 0.00026 -0.01750 -0.00709 -0.02762 0.00000 -0.00720 0.00275 -0.00629 -0.02840 0.03955 0.00029 -0.03277 0.00052 0.06920 -0.01034 0.00006 -0.04795 -0.00071 0.05838 0.00780 0.09401 -0.14770 -0.07572 0.00052 0.11976 -0.00204 0.01976 0.00463 -0.51125 0.01113 0.39791 -0.09432 -0.00386 -0.00981 0.15718 0.43145 0.13175 -0.26256 -1.25155 -0.02019 1.36661 -0.00604 0.95659 -1.00277 0.78225 -0.00317 -0.00016 -0.01919 -0.08167 -1.33939 0.37468 0.05077 -1.70769 0.29575 -0.17937 0.27932 -0.28905 0.46980 -0.01837 -0.25629 0.00577 -0.70534 -0.01679 -0.00868 -0.76225 0.00137 -0.17879 0.00517 0.00648 -0.43133 -1.01776 -0.21778 -1.26581 -2.33424 0.00398 0.15594 -0.00320 -1.92510 0.59228 0.09256 -0.40508 -0.18675 -0.00133 -0.11877 -0.06132 -0.15136 0.03409 -0.05375 0.03309 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 1.21855 0.76982 1.22604 1.03138 1.37950 0.42345 0.25421 0.53352 0.01925 0.01989 0.02071 1.21857 0.76979 1.23316 1.02210 1.38160 0.42910 0.24683 0.53564 0.01940 0.01973 0.02080 1.13244 0.85924 0.95645 0.89261 0.97620 1.24354 1.18464 0.15454 0.46504 0.39381 1.13256 0.85911 0.98139 0.85617 1.30976 1.00801 1.05040 0.43251 0.36010 0.19604 1.17446 0.81422 0.75247 0.60662 0.71000 0.98296 0.87772 0.02039 0.19468 0.09264 1.17421 0.81437 0.72614 0.68473 0.88659 0.93949 0.89810 0.15170 0.22766 0.16572 1.17462 0.81411 0.80725 0.17224 0.83534 0.74423 0.86627 -0.02492 0.17070 0.01806 1.17462 0.81397 0.71953 0.99255 0.80340 0.72183 0.97198 0.16964 0.17119 0.28607 0.51189 0.24894 0.51187 0.24889 0.50608 0.27577 0.50833 0.25752 0.50834 0.25758 0.50360 0.12602 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br O O C C C C H H H H H H 0.103687 0.103252 -0.258506 -0.186053 -0.226174 -0.668713 0.422112 -0.824768 0.239167 0.239246 0.218152 0.234146 0.234079 0.370374 0.00000 -1.33002643e+00 1.07486083e-02 6.64038893e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3806 0.0273 1.6878 3.7786 -60.4539 -64.8156 -70.0134 0.0287 2.4505 -0.0246 4.6404 0.2787 -4.9191 0.0287 2.4505 -0.0246 -152.2483 0.7728 -13.9856 -35.5243 0.4942 -12.5706 -44.7187 0.4902 -11.0668 -0.0963 -1919.6641 -553.9906 -268.2802 2.1634 -54.6035 0.6806 2.4603 -47.9429 3.0430 -390.9954 -379.2058 -142.9196 0.4526 -21.6053 0.5803 0 -332.8398689 7.981E-9 2.703E-4 3.4500494,0.2072019,-3.6572512,0.0213107,1.8218618,-0.018287 C01 [X(C4H6Br2O2)] -1.3300264 0.0107486 0.6640389 @ -0.000095755 0.000078916 0.000082520 -0.000091617 -0.000109390 0.000069541 0.000417592 0.000011409 0.000411159 0.000152995 -0.000006222 0.000307541 -0.000622191 -0.000013609 -0.001005363 0.000038120 -0.000001668 -0.000307447 -0.000508265 0.000004114 -0.000326343 0.000588217 -0.000001116 -0.000304541 0.000060663 0.000007113 0.000184660 0.000072080 -0.000003239 0.000184749 0.000185103 0.000002578 0.000099181 -0.000075148 -0.000024519 0.000226924 -0.000072817 0.000029447 0.000221871 -0.000048978 0.000026186 0.000155547 239.84959999999995 AuxInfo=1/0/N:6,5,8,7,1,2,4,3/E:(5,6)/CRV:4.3,7.1/rA:14BrBrOO1CCC3CHHHHHH/rB:;;;s3;s5;s3s4;s1s2s7;s5;s5;s6;s6;s6;s8;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000069237 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H6Br2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.84959999999995 0 1 AuxInfo=1/0/N:6,5,8,7,1,2,4,3/E:(5,6)/CRV:4.3,7.1/rA:14BrBrOO1CCC3CHHHHHH/rB:;;;s3;s5;s3s4;s1s2s7;s5;s5;s6;s6;s6;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29426.inp" -scrdir="/scratch/" chk=000069237-Freq.chk nprocshared=8 mem=31GB #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 000069237 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 79 16 16 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 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| 0.000998 0.000274 0.056470 0.023233 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.241969e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 322.7083936277 94 206 94 30 30 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 0 239.84959999999995 AuxInfo=1/0/N:6,5,8,7,1,2,4,3/E:(5,6)/CRV:4.3,7.1/rA:14BrBrOO1CCC3CHHHHHH/rB:;;;s3;s5;s3s4;s1s2s7;s5;s5;s6;s6;s6;s8;/rC:;;;;;;;;;;;;;; 0.000000 3.327145 0.000000 3.823307 3.812617 0.000000 3.394991 3.402323 2.339989 0.000000 5.063555 5.052844 1.501419 2.779045 0.000000 6.102483 6.084169 2.430510 4.265294 1.523109 0.000000 2.903085 2.902561 1.391150 1.245350 2.450765 3.721139 0.000000 2.004145 2.004781 2.357800 2.490219 3.764994 4.767075 1.529173 0.000000 4.986138 5.544847 2.118615 2.716536 1.105032 2.202764 2.696341 4.086917 0.000000 5.546655 4.973373 2.118790 2.712722 1.105034 2.202689 2.694146 4.085204 1.790644 0.000000 7.037814 7.020279 3.401309 4.907021 2.159934 1.105400 4.579026 5.759093 2.550817 2.550638 0.000000 6.424773 5.921196 2.686596 4.685724 2.177332 1.102885 4.002671 4.852768 3.115890 2.549451 1.789810 0.000000 5.947532 6.409292 2.686685 4.688181 2.177456 1.102884 4.004410 4.854484 2.549662 3.115928 1.789828 1.791897 0.000000 2.546884 2.546322 2.373885 3.356610 3.875223 4.548389 2.185482 1.096030 4.344800 4.347420 5.620398 4.496712 4.494428 0.000000 C4H6Br2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.84959999999995 AuxInfo=1/0/N:6,5,8,7,1,2,4,3/E:(5,6)/CRV:4.3,7.1/rA:14BrBrOO1CCC3CHHHHHH/rB:;;;s3;s5;s3s4;s1s2s7;s5;s5;s6;s6;s6;s8;/rC:;;;;;;;;;;;;;; 0.9878698 0.5479252 0.3915127 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= 1711 NPrTT= 8157 LenC2= 1690 LenP2D= 6138. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 94 RedAO= T EigKep= 5.47D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -332.664055719515 -332.081264564258 0.582791155257 -332.550496838212 -0.469232273954 -332.833464438279 -0.282967600067 -332.836398237304 -0.002933799024 -332.839273989136 -0.002875751833 -332.839491510462 -0.000217521326 -332.839727202388 -0.000235691926 -332.839845947143 -0.000118744755 -332.839870917634 -0.000024970490 -332.839871359652 -0.000000442018 -332.839871417992 -0.000000058340 -332.839871422828 -0.000000004836 -332.839871422852 -0.000000000023 -332.839871422851 0.000000000000 -332.839871423 15 3.136447593221e+02 -1.413669619703e+03 4.444765953301e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10932329. IVT= 46554 IEndB= 46554 NGot= 4160749568 MDV= 4150732670 LenX= 4150732670 LenY= 4150723393 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= 4465 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= 4160749330 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10907731. 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= 4465 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. 42 vectors produced by pass 0 Test12= 4.27D-15 2.22D-09 XBig12= 1.51D+02 6.14D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.27D-15 2.22D-09 XBig12= 6.76D+01 2.22D+00. 42 vectors produced by pass 2 Test12= 4.27D-15 2.22D-09 XBig12= 2.50D-01 1.27D-01. 42 vectors produced by pass 3 Test12= 4.27D-15 2.22D-09 XBig12= 3.13D-04 3.25D-03. 29 vectors produced by pass 4 Test12= 4.27D-15 2.22D-09 XBig12= 6.10D-08 4.03D-05. 4 vectors produced by pass 5 Test12= 4.27D-15 2.22D-09 XBig12= 6.76D-12 4.04D-07. 2 vectors produced by pass 6 Test12= 4.27D-15 2.22D-09 XBig12= 1.62D-15 8.92D-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 81.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.768 -0.154 91.994 3.546 -0.015 57.227 131.526 -0.429 164.419 12.836 -0.166 109.969 (Enter /mnt/data/applications/G09/g09/l716.exe) PT207.800S Sat Jun 3 13:42:17 2017 -18.83265 -18.78627 -10.06007 -10.02740 -9.97516 -9.90972 -1.03413 -0.95785 -0.80580 -0.74545 -0.72643 -0.66054 -0.58516 -0.52697 -0.48679 -0.45815 -0.42862 -0.41798 -0.40161 -0.37465 -0.36754 -0.36394 -0.33416 -0.32669 -0.28193 -0.28116 -0.26571 -0.26557 -0.25878 -0.25132 -0.10722 -0.10097 -0.01203 0.02885 0.03158 0.03282 0.04666 0.06564 0.06975 0.07055 0.08719 0.10033 0.11154 0.14101 0.15143 0.15304 0.17474 0.17565 0.19476 0.24016 0.25730 0.26530 0.26676 0.28432 0.31066 0.32752 0.32937 0.36637 0.36739 0.39596 0.42464 0.43670 0.44943 0.45237 0.46460 0.47831 0.48896 0.49740 0.57479 0.66083 0.70082 0.76041 0.80558 0.83149 0.85680 0.90115 0.92000 0.95288 1.00334 1.05068 1.06441 1.06591 1.18278 1.23895 1.62630 1.66794 6.04271 6.57707 22.33264 22.46835 22.51982 22.60225 41.47407 41.50280 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br O O C C C C H H H H H H 0.103707 0.103277 -0.258507 -0.186054 -0.226168 -0.668696 0.422113 -0.824818 0.239167 0.239244 0.218146 0.234138 0.234071 0.370381 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Br Br O O C C C C 0.103707 0.103277 -0.258507 -0.186054 0.252243 0.017658 0.422113 -0.454437 0.00000 -1.28618222e+00 1.88586676e-04 -7.45418096e-01 9.57680004e+01 -1.54455724e-01 9.19944006e+01 3.54575156e+00 -1.45417226e-02 5.72269123e+01 -25.5177 -9.9224 -6.5051 -1.3863 -0.0004 -0.0004 0.0004 35.1129 102.2087 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 -21.3452 34.2562 102.2053 119.7278 142.7536 178.2773 213.9416 256.2652 287.6729 366.3875 549.1563 636.1757 670.9407 727.1783 796.8881 810.0186 925.3487 1021.7349 1081.0782 1115.4682 1134.9631 1163.1737 1243.0667 1249.8283 1355.4758 1400.8864 1463.8730 1472.2238 1484.2486 1654.1666 2998.4808 3013.0999 3073.1235 3094.3823 3113.2752 3153.0073 3.3462 3.6265 5.1173 4.8999 15.1715 2.7233 13.5036 1.4468 7.0057 3.4528 10.2647 5.4020 8.5387 9.3299 1.1054 3.8231 6.0340 2.3301 2.6518 2.2175 1.4666 1.0604 1.7002 1.1329 1.3586 1.2589 1.0399 1.0629 1.0665 10.7688 1.0360 1.0582 1.1070 1.0982 1.1028 1.0881 0.0009 0.0025 0.0315 0.0414 0.1822 0.0510 0.3642 0.0560 0.3416 0.2731 1.8239 1.2881 2.2647 2.9067 0.4136 1.4780 3.0441 1.4332 1.8260 1.6256 1.1130 0.8453 1.5479 1.0427 1.4707 1.4556 1.3129 1.3574 1.3843 17.3610 5.4881 5.6606 6.1596 6.1955 6.2976 6.3734 0.0445 1.0284 0.1481 1.1204 0.3211 2.9416 0.1421 1.1063 11.8203 4.8239 133.9008 8.4587 8.4327 23.4042 4.9963 7.2562 23.6518 69.7757 328.2943 9.2548 7.4450 29.1689 99.3920 0.5883 3.7315 24.8220 13.1050 5.0273 14.9150 165.8081 17.0774 13.0791 6.5802 23.7582 36.6187 0.3275 35 35 8 8 6 6 6 6 1 1 1 1 1 1 0.06 0.00 0.03 -0.06 0.00 -0.03 0.00 -0.03 0.00 0.00 -0.12 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