Gaussian 09 GINC-KIMIK2133 CBGUSER 000032381 EM64L-G09RevD.01 30-Apr-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:8,6,7,5,2,1,4,3/CRV:3.3,7.1/rA:14BrBrOO1CCC3CHHHHHH/rB:;;;s1s3;s2s5;s3s4;s7;s5;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29763.inp" -scrdir="/scratch/" chk=000032381.chk nprocshared=8 mem=31GB #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 000032381 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 6 6 7 8 8 8 5 6 5 7 7 6 9 10 11 8 12 13 14 1.9591 1.9537 1.4378 1.3631 1.2234 1.5167 1.0953 1.0935 1.0944 1.4986 1.0938 1.093 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 6 2 2 2 5 5 10 3 3 4 7 7 7 12 12 13 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 7 3 6 9 6 9 9 5 10 11 10 11 11 4 8 8 12 13 14 13 14 14 117.4217 108.9334 108.1016 107.8801 109.0875 110.1973 112.5542 109.6068 106.6465 105.141 112.8009 112.438 109.7647 126.6726 109.3604 123.9668 109.3647 109.8428 109.8231 108.5324 108.592 110.6521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 3 9 9 9 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 1 6 9 4 8 2 10 11 2 10 11 2 10 11 12 13 14 12 13 14 -57.7495 -175.543 60.4177 -0.002 179.8545 179.0852 60.4244 -64.3582 -62.5987 178.7406 53.958 60.0383 -58.6225 176.5949 179.4753 60.4632 -61.4515 -0.6634 -119.6756 118.4097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 1688 LenP2D= 6204. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 94 RedAO= T EigKep= 5.02D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00557 0.00691 0.00895 0.02292 0.04170 0.04948 0.05584 0.06037 0.07350 0.07416 0.07530 0.12151 0.14408 0.15892 0.15968 0.16002 0.16159 0.16441 0.16563 0.18122 0.22293 0.23771 0.24355 0.24666 0.29077 0.31925 0.32718 0.34274 0.34341 0.34379 0.34483 0.34520 0.34623 0.39565 0.50591 0.92260 RFO step: Lambda=-2.25530091D-06. 1 2 3 0.00329298 0.00000712 0.00000000 0.00000645 0.00000036 0.00000036 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 3.92390 3.84260 2.70845 2.71957 2.34513 2.86026 2.07988 2.07398 2.07641 2.84238 2.07630 2.08575 2.08630 2.04131 1.90758 1.85189 1.80037 1.91708 1.95562 2.02215 1.91035 1.84130 1.85217 1.94816 1.95441 1.95100 2.13100 1.90688 2.24530 1.91581 1.92144 1.91751 1.92074 1.91732 1.87057 -1.58401 2.67412 0.40042 -0.02874 3.11650 2.98635 0.95454 -1.24788 -1.23693 3.01445 0.81203 1.00057 -1.03124 3.04952 3.09885 0.98194 -1.07418 -0.03879 -2.15570 2.07137 -0.00042 -0.00023 -0.00010 0.00014 -0.00004 0.00038 0.00010 0.00015 0.00002 0.00006 0.00015 -0.00006 -0.00001 0.00033 0.00005 -0.00038 0.00010 0.00031 -0.00005 -0.00005 0.00004 -0.00009 -0.00004 0.00003 0.00010 -0.00005 0.00008 -0.00013 0.00005 0.00003 -0.00009 -0.00010 0.00005 0.00002 0.00009 -0.00013 0.00013 -0.00002 -0.00001 -0.00003 -0.00008 -0.00001 -0.00005 -0.00008 -0.00001 -0.00005 0.00008 0.00015 0.00011 0.00000 -0.00002 -0.00002 -0.00002 -0.00005 -0.00004 -0.00051 -0.00025 0.00018 -0.00012 0.00011 0.00003 -0.00007 0.00000 -0.00003 -0.00008 -0.00002 -0.00001 -0.00002 0.00008 -0.00020 0.00005 -0.00022 0.00002 0.00016 0.00014 0.00006 -0.00016 -0.00004 0.00004 0.00000 0.00009 0.00005 0.00015 -0.00020 0.00004 -0.00012 -0.00004 0.00005 0.00010 -0.00003 0.00171 0.00175 0.00142 -0.00001 -0.00005 -0.00029 -0.00016 -0.00031 -0.00049 -0.00035 -0.00050 -0.00012 0.00001 -0.00014 0.00029 0.00028 0.00041 0.00025 0.00024 0.00037 -0.00161 -0.00094 -0.00062 0.00030 -0.00036 0.00114 0.00044 0.00040 0.00013 0.00037 0.00045 -0.00017 0.00001 0.00119 0.00059 -0.00246 0.00029 0.00135 0.00050 -0.00049 -0.00005 -0.00058 0.00005 0.00001 0.00081 -0.00032 0.00032 -0.00086 0.00054 0.00010 -0.00017 -0.00057 0.00020 -0.00028 0.00072 -0.00563 -0.00376 -0.00464 -0.00092 -0.00135 0.00146 0.00220 0.00199 0.00148 0.00222 0.00200 0.00299 0.00373 0.00351 -0.00326 -0.00347 -0.00391 -0.00372 -0.00393 -0.00437 -0.00212 -0.00120 -0.00044 0.00018 -0.00025 0.00116 0.00037 0.00040 0.00010 0.00029 0.00043 -0.00018 -0.00002 0.00127 0.00040 -0.00242 0.00007 0.00137 0.00066 -0.00035 0.00001 -0.00074 0.00001 0.00005 0.00081 -0.00023 0.00037 -0.00071 0.00034 0.00014 -0.00028 -0.00061 0.00025 -0.00018 0.00069 -0.00392 -0.00201 -0.00322 -0.00093 -0.00139 0.00117 0.00205 0.00168 0.00099 0.00187 0.00150 0.00286 0.00373 0.00337 -0.00297 -0.00319 -0.00349 -0.00347 -0.00369 -0.00399 3.92178 3.84140 2.70801 2.71975 2.34488 2.86143 2.08025 2.07438 2.07652 2.84267 2.07673 2.08557 2.08629 2.04258 1.90798 1.84947 1.80044 1.91845 1.95628 2.02180 1.91036 1.84056 1.85218 1.94821 1.95522 1.95077 2.13137 1.90617 2.24564 1.91595 1.92116 1.91690 1.92100 1.91714 1.87126 -1.58793 2.67211 0.39719 -0.02967 3.11511 2.98752 0.95658 -1.24620 -1.23593 3.01631 0.81353 1.00343 -1.02751 3.05289 3.09588 0.97875 -1.07767 -0.04226 -2.15939 2.06738 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000420 0.000136 0.009338 0.003293 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.943357e-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 6 6 7 8 8 8 5 6 5 7 7 6 9 10 11 8 12 13 14 2.0764 2.0334 1.4332 1.4391 1.241 1.5136 1.1006 1.0975 1.0988 1.5041 1.0987 1.1037 1.104 -DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 1 1 1 3 3 6 2 2 2 5 5 10 3 3 4 7 7 7 12 12 13 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 7 3 6 9 6 9 9 5 10 11 10 11 11 4 8 8 12 13 14 13 14 14 116.9584 109.2964 106.1054 103.1535 109.8405 112.0487 115.8607 109.4551 105.499 106.1216 111.6213 111.9793 111.784 122.0973 109.2561 128.6462 109.768 110.0905 109.8654 110.0504 109.8546 107.176 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 1 1 1 3 3 3 9 9 9 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 1 6 9 4 8 2 10 11 2 10 11 2 10 11 12 13 14 12 13 -90.757 153.2158 22.9422 -1.6467 178.5622 171.1053 54.691 -71.4985 -70.8706 172.715 46.5256 57.3285 -59.0859 174.7247 177.551 56.2608 -61.5458 -2.2225 -123.5126 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 0 239.84959999999995 AuxInfo=1/0/N:8,6,7,5,2,1,4,3/CRV:3.3,7.1/rA:14BrBrOO1CCC3CHHHHHH/rB:;;;s1s3;s2s5;s3s4;s7;s5;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 4.630556 0.000000 2.780890 3.148664 0.000000 2.982902 5.180012 2.312348 0.000000 1.959140 2.847077 1.437774 2.771711 0.000000 2.825794 1.953664 2.407035 4.254972 1.516708 0.000000 3.130785 4.403721 1.363150 1.223413 2.393863 3.679409 0.000000 4.467596 5.096382 2.336310 2.406485 3.687466 4.719674 1.498584 0.000000 2.521020 3.044874 2.086685 2.773979 1.095291 2.185046 2.695251 4.058706 0.000000 3.021444 2.497285 3.378165 4.923940 2.186668 1.093475 4.548942 5.713003 2.559254 0.000000 3.054216 2.476193 2.652196 4.656964 2.182961 1.094430 3.938510 4.770632 3.103733 1.789646 0.000000 5.042189 6.109473 3.274707 2.544891 4.506833 5.680308 2.128189 1.093805 4.750376 6.622892 5.775306 0.000000 5.141151 4.776008 2.607014 3.104465 3.974075 4.835306 2.133597 1.092955 4.226213 5.862323 4.956476 1.775078 0.000000 4.559736 5.304078 2.614308 3.097659 3.978045 4.801987 2.133266 1.092846 4.592031 5.826145 4.601032 1.775654 1.797609 0.000000 1.1967766 0.5132394 0.3747575 -9.90967 -1.05959 -0.97385 -0.80842 -0.76686 -0.71241 -0.67460 -0.60771 -0.54420 -0.46645 -0.46365 -0.43971 -0.42601 -0.41176 -0.40004 -0.37108 -0.36710 -0.34488 -0.33654 -0.29167 -0.27289 -0.26544 -0.25984 -0.25480 -0.23386 -0.08066 -0.05226 -0.03290 0.01835 0.02247 0.04390 0.04690 0.05663 0.05868 0.06214 0.10608 0.11607 0.13252 0.13860 0.15676 0.17080 0.17575 0.18189 0.19122 0.23433 0.24868 0.26533 0.27909 0.29083 0.30708 0.31016 0.33604 0.37031 0.38013 0.39676 0.41659 0.42981 0.44968 0.45561 0.46467 0.47409 0.49829 0.52803 0.59931 0.65962 0.69118 0.75223 0.82966 0.85074 0.86052 0.88590 0.92623 1.01409 1.05280 1.06954 1.07790 1.09575 1.18843 1.24767 1.63022 1.66014 5.81611 7.39583 22.35932 22.42083 22.55924 22.61274 41.47675 41.51286 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 -18.83923 -18.77645 -10.04621 -10.03598 -9.97586 -9.90967 -1.05959 -0.97385 -0.80842 -0.76686 -0.71241 -0.67460 -0.60771 -0.54420 -0.46645 -0.46365 -0.43971 -0.42601 -0.41176 -0.40004 -0.37108 -0.36710 -0.34488 -0.33654 -0.29167 -0.27289 -0.26544 -0.25984 -0.25480 -0.23386 -0.08066 -0.05226 -0.03290 0.01835 0.02247 0.04390 0.04690 0.05663 0.05868 0.06214 0.10608 0.11607 0.13252 0.13860 0.15676 0.17080 0.17575 0.18189 0.19122 0.23433 0.24868 0.26533 0.27909 0.29083 0.30708 0.31016 0.33604 0.37031 0.38013 0.39676 0.41659 0.42981 0.44968 0.45561 0.46467 0.47409 0.49829 0.52803 0.59931 0.65962 0.69118 0.75223 0.82966 0.85074 0.86052 0.88590 0.92623 1.01409 1.05280 1.06954 1.07790 1.09575 1.18843 1.24767 1.63022 1.66014 5.81611 7.39583 22.35932 22.42083 22.55924 22.61274 41.47675 41.51286 0.00000 0.00007 -0.00018 -0.00006 -0.00023 -0.00014 0.02613 -0.01887 0.25954 -0.38028 0.28078 0.22144 0.04429 -0.11478 0.09427 -0.12634 -0.00691 0.06506 -0.04639 0.04038 -0.02006 0.01070 -0.01703 0.02825 -0.01065 -0.00119 -0.00004 -0.00131 0.00156 -0.01704 -0.15081 0.01924 -0.10154 -0.00887 -0.02346 0.02939 -0.01702 0.00180 -0.04967 -0.00064 0.03496 0.01742 0.05860 -0.00524 0.01078 -0.00640 0.03387 0.01727 0.01936 0.00535 0.04109 -0.00567 -0.01436 0.11817 -0.00915 -0.03876 -0.02237 0.08144 0.06860 -0.08188 0.07163 -0.03583 -0.01423 -0.01185 -0.02771 -0.03813 -0.00544 -0.04835 -0.02331 0.02731 0.04153 -0.06256 0.01064 0.02472 -0.00502 -0.08199 -0.05294 -0.01312 0.01373 -0.01645 0.00944 -0.00659 0.05734 -0.01719 0.02294 0.09160 -1.30973 -1.82340 0.01644 0.01938 0.01983 0.00754 -0.00203 -0.00952 -0.00043 -0.00033 -0.00017 0.00233 0.00065 0.00028 0.00640 -0.00283 0.13687 -0.23326 0.19453 0.16597 0.03941 -0.10898 0.10245 -0.15142 -0.00175 0.08002 -0.05839 0.05028 -0.03828 0.01708 -0.03180 0.04583 -0.00088 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0.00375 -0.00966 -0.01850 -0.01163 0.05908 0.00207 0.02132 -0.07763 0.02570 0.02109 0.09378 0.04732 -0.10681 0.00924 0.03086 0.04699 -0.02074 -0.01215 -0.00330 -0.03670 -0.06304 -0.18372 0.09789 0.11407 -0.28747 -0.18343 -0.06829 0.11003 0.23797 -0.01723 0.23148 -0.72549 -0.40819 1.10510 -0.44703 0.10478 1.73804 0.35564 -0.57107 0.60887 0.01890 -0.36956 -0.14192 0.18250 0.03785 0.16615 -0.07105 0.14013 -0.47321 -0.05694 -0.01529 0.10729 -0.09814 0.01535 0.34093 -0.01644 0.06323 0.70198 -0.32225 0.26407 -0.11338 -0.23174 -0.19294 0.13440 -1.00531 0.33895 -0.68339 0.10482 -1.25896 -1.82485 -1.04337 0.74686 0.07553 0.33522 -0.11796 0.01830 -0.04231 0.02388 -0.11271 -0.02007 -0.01887 -0.13442 0.00184 -0.00972 0.00002 0.00001 -0.00033 -0.00009 -0.00007 -0.00033 0.00395 0.00051 -0.00989 0.00829 0.07663 -0.06764 -0.05893 -0.02845 0.02702 0.09901 0.09679 0.06505 -0.09660 0.02081 -0.09643 0.15550 0.12402 -0.04275 -0.00629 0.00994 -0.00916 -0.00385 0.00127 -0.04903 0.03749 0.07709 -0.04074 0.00182 -0.01054 0.01378 0.01464 0.00008 0.00848 0.00411 0.00474 -0.04773 0.01827 0.09248 -0.02443 -0.05115 -0.08617 -0.02919 0.05542 -0.00875 0.06900 -0.01471 0.00614 -0.02392 0.01853 -0.01097 -0.00883 0.02308 0.00905 -0.00370 0.01937 0.01504 -0.01187 -0.01567 0.02833 -0.02604 0.03254 0.05805 -0.21220 -0.07442 -0.14528 0.04311 -0.10000 -0.24213 0.18078 -0.13254 0.05263 -0.08917 0.06445 -1.05516 0.53501 -0.47876 0.08510 -0.70333 -0.01049 -0.01369 0.05567 0.03438 0.02114 0.00409 0.00238 0.00927 -0.00059 0.00010 0.00017 0.00010 0.00119 0.00061 0.00018 0.00381 -0.01224 -0.00483 -0.00198 -0.00040 0.00515 -0.00901 -0.01821 -0.02115 0.00915 0.05280 0.06039 0.04147 -0.05408 0.00281 -0.05713 0.10173 0.08674 -0.02382 -0.03748 0.00192 -0.00852 -0.00984 -0.01101 -0.05546 0.05402 0.18030 -0.14670 -0.03004 -0.23610 -0.16005 -0.01434 0.15105 0.15266 0.01221 0.18508 -0.92267 0.02922 1.29857 -0.17341 -0.45059 -1.44988 -0.54594 0.83351 0.20239 0.42889 -0.25506 -0.11867 -0.26015 0.03807 0.22174 0.22738 0.35229 -0.03116 0.26682 0.02877 0.03745 0.03939 0.04358 -0.00089 0.25101 -0.02970 0.63672 -0.39544 0.23885 0.00168 -0.23517 -0.32951 0.16463 -1.00423 0.29172 -0.66849 0.54304 -0.30873 1.89645 -1.11204 1.15369 -0.15664 0.22857 -0.11722 -0.03514 -0.29512 -0.16935 -0.11447 -0.01560 -0.01693 -0.12950 -0.00475 -0.01343 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 1.21610 0.76650 1.33388 1.00935 1.31838 0.50034 0.22589 0.47754 0.02578 0.02337 0.02396 1.21359 0.76907 1.32400 1.01492 1.32399 0.50686 0.22785 0.50843 0.02486 0.02223 0.02069 1.13235 0.85928 0.95347 0.86460 1.02470 1.17424 1.25134 0.13967 0.35518 0.42448 1.13251 0.85915 0.97858 0.84638 1.25832 1.10629 1.02540 0.39845 0.27816 0.31441 1.17455 0.81404 0.74592 0.69954 0.82834 0.72126 0.96387 0.04110 0.08657 0.24879 1.17438 0.81408 0.72724 0.81860 0.87942 0.79808 0.95437 0.12943 0.15400 0.25455 1.17458 0.81405 0.81398 0.18125 0.81031 0.87377 0.78634 0.04711 0.06768 0.11470 1.17413 0.81430 0.72851 0.70812 0.93095 0.90081 0.93434 0.19255 0.17168 0.20077 0.50939 0.15311 0.50766 0.18182 0.50728 0.17244 0.50740 0.24260 0.50687 0.24038 0.50725 0.24120 0.6300 -0.9797 -1.0426 1.5632 -66.5702 -67.5017 -65.1718 8.6046 2.9078 -1.2031 -0.1556 -1.0871 1.2427 8.6046 2.9078 -1.2031 -88.5886 -24.0894 2.2643 -32.5198 -7.1908 -9.6672 -25.7556 -7.0167 1.1963 1.7796 -1443.7549 -849.5274 -153.6554 132.5771 -19.3653 61.7510 10.9354 -27.4292 33.8027 -376.4397 -267.0986 -175.7260 4.1275 1.1065 29.3141 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.84959999999995 AuxInfo=1/0/N:8,6,7,5,2,1,4,3/CRV:3.3,7.1/rA:14BrBrOO1CCC3CHHHHHH/rB:;;;s1s3;s2s5;s3s4;s7;s5;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 4.782184 0.000000 2.886642 3.311714 0.000000 3.760856 4.696894 2.347155 0.000000 2.076438 2.911341 1.433249 2.757796 0.000000 2.888984 2.033414 2.411993 4.160657 1.513585 0.000000 3.638098 4.268696 1.439136 1.240992 2.448568 3.700005 0.000000 4.805450 5.132009 2.400261 2.476665 3.735926 4.766186 1.504122 0.000000 2.561855 3.121007 2.109484 2.362141 1.100626 2.226116 2.553467 4.014965 0.000000 2.981262 2.555776 3.371745 4.829934 2.172471 1.097504 4.571252 5.755456 2.595048 0.000000 3.159458 2.565724 2.603801 4.739484 2.177888 1.098791 4.032308 4.832268 3.132486 1.818493 0.000000 5.563427 5.963517 3.353518 2.651812 4.571353 5.709317 2.141837 1.098730 4.649274 6.655625 5.871159 0.000000 5.374374 4.742042 2.629736 3.192131 4.002753 4.734507 2.149684 1.103731 4.354153 5.793864 4.715615 1.804708 0.000000 4.690870 5.674873 2.668435 3.166829 4.016606 5.002546 2.147051 1.104025 4.501491 5.981231 4.870138 1.802788 1.776734 0.000000 0.9659751 0.5116190 0.3592512 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= 94 94 94 94 94 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 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= 1688 LenP2D= 6168. 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= 94 94 94 94 94 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -332.671809594623 -332.601775995461 0.070033599163 -332.780109913144 -0.178333917683 -332.785395474645 -0.005285561502 -332.838138508616 -0.052743033971 -332.841513064547 -0.003374555931 -332.841737585917 -0.000224521370 -332.841767252428 -0.000029666510 -332.841767530282 -0.000000277854 -332.841767624188 -0.000000093906 -332.841767628082 -0.000000003894 -332.841767628481 -0.000000000399 -332.841767628510 -0.000000000029 -332.841767628515 -0.000000000005 -332.841767629 14 3.141329827302e+02 -1.437948398318e+03 4.561905582177e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10932177. IVT= 46402 IEndB= 46402 NGot= 4160749568 MDV= 4150732822 LenX= 4150732822 LenY= 4150723545 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. 2.47868265e-01 -3.85433832e-01 -4.10182401e-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 0.002394834 0.029612824 -0.008857444 0.010306074 -0.021383310 0.009516624 0.029308612 -0.003548851 -0.008783979 -0.005596083 0.026531054 0.024873610 0.010955090 -0.008006590 0.004402365 -0.003871231 0.007191864 -0.008323541 -0.033242737 -0.029950505 -0.009401522 -0.006724359 -0.000719897 0.000056550 -0.001779152 0.003253898 0.004731666 -0.000880866 0.004433046 0.002950672 -0.003333845 0.002846338 -0.003602114 -0.003610556 0.001321983 0.001491935 0.003599163 -0.007230670 -0.002246976 0.002475057 -0.004351183 -0.006807847 0.033242737 0.012582765 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -332.857544535569 -332.858497860392 -0.000953324823 -332.858436586572 0.000061273820 -332.858510818417 -0.000074231845 -332.858512105540 -0.000001287123 -332.858512879840 -0.000000774300 -332.858512888898 -0.000000009058 -332.858512889317 -0.000000000419 -332.858512889368 -0.000000000051 -332.858512889376 -0.000000000008 -332.858512889374 0.000000000002 -332.858512889 11 3.136675007075e+02 -1.422063922416e+03 4.485109432659e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10932177. IVT= 46402 IEndB= 46402 NGot= 4160749568 MDV= 4150732822 LenX= 4150732822 LenY= 4150723545 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 -18.839534 -18.795087 -10.060999 -10.037476 -9.980871 -9.928159 -1.042593 -0.971973 -0.789089 -0.749250 -0.716576 -0.677817 -0.600532 -0.544202 -0.471238 -0.453184 -0.440389 -0.419079 -0.414586 -0.403708 -0.380843 -0.363439 -0.342419 -0.338124 -0.290996 -0.265283 -0.261345 -0.259150 -0.257073 -0.256062 -0.106377 -0.074099 -0.044806 0.021355 0.023417 0.038123 0.044678 0.053895 0.057312 0.060682 0.102442 0.107572 0.115385 0.132644 0.147323 0.156975 0.157931 0.180531 0.192253 0.226106 0.246151 0.255299 0.275170 0.283688 0.306656 0.310164 0.324308 0.352204 0.376169 0.384178 0.418067 0.439173 0.447746 0.457220 0.464907 0.478385 0.487928 0.526636 0.588073 0.641159 0.670923 0.771526 0.788656 0.828071 0.846642 0.889377 0.918134 1.022740 1.031500 1.045739 1.078558 1.091760 1.137680 1.236869 1.595606 1.619937 5.445069 7.017709 22.335296 22.406767 22.552344 22.588974 41.457165 41.487212 29.115331 29.116827 15.958274 15.960740 15.957327 15.954621 2.486446 2.799173 1.111380 0.650167 1.338499 1.193512 1.638975 1.488100 1.555136 1.325828 1.819092 1.219384 1.038296 1.600769 1.239003 1.283852 1.842124 1.707961 1.903023 1.182976 1.273462 0.791655 1.554017 0.727801 1.465986 1.974065 1.645746 0.402918 0.326883 1.951881 0.264709 0.874832 0.400820 0.294063 1.715757 1.129765 1.378238 0.872723 1.263936 1.317398 1.103656 1.526422 1.613753 1.424231 1.250382 1.254160 1.340305 1.211408 1.644239 1.326461 1.662970 2.584859 1.608917 1.720289 1.353600 1.371381 1.113788 1.228804 1.323408 2.764966 1.423231 1.769863 2.537765 2.389417 2.671795 2.550558 2.699659 2.762445 2.899378 2.878159 2.934660 2.843690 2.564448 2.697107 2.648027 2.734279 2.620663 2.764037 5.030804 5.301079 2.828068 3.221489 57.404695 57.395603 57.378535 57.387243 105.850226 105.844724 3.136675007075D+02 PT416.400S 2017-04-30T23:00:03.000+02:00 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 0.078915 0.043499 -0.179303 -0.197656 -0.323977 -0.704148 0.316241 -0.756154 0.337502 0.310512 0.320275 0.249998 0.252745 0.251552 0.00000 -9.92816 -1.04259 -0.97197 -0.78909 -0.74925 -0.71658 -0.67782 -0.60053 -0.54420 -0.47124 -0.45318 -0.44039 -0.41908 -0.41459 -0.40371 -0.38084 -0.36344 -0.34242 -0.33812 -0.29100 -0.26528 -0.26134 -0.25915 -0.25707 -0.25606 -0.10638 -0.07410 -0.04481 0.02135 0.02342 0.03812 0.04468 0.05389 0.05731 0.06068 0.10244 0.10757 0.11539 0.13264 0.14732 0.15698 0.15793 0.18053 0.19225 0.22611 0.24615 0.25530 0.27517 0.28369 0.30666 0.31016 0.32431 0.35220 0.37617 0.38418 0.41807 0.43917 0.44775 0.45722 0.46491 0.47838 0.48793 0.52664 0.58807 0.64116 0.67092 0.77153 0.78866 0.82807 0.84664 0.88938 0.91813 1.02274 1.03150 1.04574 1.07856 1.09176 1.13768 1.23687 1.59561 1.61994 5.44507 7.01771 22.33530 22.40677 22.55234 22.58897 41.45717 41.48721 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 -18.83953 -18.79509 -10.06100 -10.03748 -9.98087 -9.92816 -1.04259 -0.97197 -0.78909 -0.74925 -0.71658 -0.67782 -0.60053 -0.54420 -0.47124 -0.45318 -0.44039 -0.41908 -0.41459 -0.40371 -0.38084 -0.36344 -0.34242 -0.33812 -0.29100 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0.57297 -0.30544 0.26609 0.11147 -0.19790 -0.20697 -0.56028 -0.81016 -0.75004 0.46588 0.81539 -1.60680 -0.95389 -1.14300 -0.86859 0.35741 0.25003 -0.08951 0.12535 -0.13135 -0.03275 -0.11201 -0.01301 0.00225 -0.13787 -0.00439 -0.01192 0.00004 0.00001 -0.00034 -0.00010 -0.00007 -0.00033 0.00400 -0.00014 -0.01352 -0.01557 0.08616 -0.05376 -0.05770 -0.02597 0.10701 0.07487 0.05503 -0.03960 -0.13678 -0.04512 0.07713 0.16436 -0.07554 0.05663 0.00962 0.01210 -0.02281 -0.00312 -0.03177 0.00147 0.04193 -0.08372 -0.04019 -0.01489 0.00092 0.01401 0.00257 -0.01835 -0.00151 -0.00905 -0.01580 -0.05082 0.02899 0.06950 -0.03351 -0.03079 0.12638 0.00934 0.01400 -0.00851 0.06786 -0.01957 -0.00694 0.00837 -0.01209 -0.02282 0.01536 0.02272 0.01438 -0.01537 -0.00648 0.03202 0.00048 0.03671 0.00788 0.00542 -0.04692 0.07990 -0.20118 -0.06616 0.13792 0.03607 -0.04125 -0.06821 0.33054 -0.03985 -0.17699 -0.14203 -0.87052 -0.52808 0.47638 0.55010 0.14477 -0.69568 -0.02292 -0.04818 0.04428 0.00984 0.02173 0.00376 0.00120 0.00876 -0.00191 0.00125 0.00013 0.00012 0.00119 0.00067 0.00040 0.00387 -0.01305 -0.00619 -0.00249 0.00129 0.00618 -0.00578 -0.01966 -0.01793 0.05343 0.04862 0.03548 -0.01746 -0.07740 -0.01726 0.05045 0.11726 -0.05180 0.05043 -0.01766 0.02266 -0.03255 0.00009 -0.03281 -0.00468 0.06599 -0.19322 -0.13310 -0.30001 -0.08781 -0.17328 0.04625 -0.05919 -0.17335 -0.14829 0.05586 -0.79327 0.45268 1.17365 -0.30199 -0.37245 1.68534 0.08956 0.22978 -0.46124 0.42975 -0.25884 -0.17797 0.16850 -0.04731 0.10001 -0.11775 0.37504 0.25545 -0.10418 -0.09845 0.27143 0.03200 0.15533 -0.06638 -0.16410 0.34279 0.59393 -0.38069 0.23841 -0.12259 -0.22129 -0.04354 -0.57754 -0.85837 -0.72205 0.39565 0.63998 1.63220 0.81606 -0.99759 -1.21158 -0.51347 0.21953 -0.12459 0.11782 -0.17726 -0.00655 -0.11549 -0.01874 -0.01995 -0.13374 -0.00416 -0.01328 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 1.21745 0.76572 1.34151 1.01109 1.29241 0.54616 0.26069 0.48862 0.02791 0.02369 0.02641 1.21538 0.76861 1.33470 1.05794 1.25570 0.53504 0.29373 0.46080 0.02694 0.02154 0.02213 1.13244 0.85924 0.95565 0.89103 1.03470 1.16234 1.21550 0.19813 0.36104 0.40230 1.13256 0.85912 0.98111 0.85751 1.24478 1.08347 1.04249 0.42160 0.33542 0.25026 1.17464 0.81403 0.75116 0.69518 0.82954 0.70268 0.93829 0.03386 0.10754 0.22996 1.17446 0.81410 0.73168 0.80715 0.88227 0.79231 0.91960 0.11400 0.16344 0.23612 1.17475 0.81400 0.81925 0.22250 0.78510 0.80387 0.81668 0.06627 0.07738 0.08039 1.17415 0.81433 0.72762 0.71955 0.92147 0.90264 0.92876 0.18598 0.17526 0.19570 0.50197 0.16144 0.50563 0.18932 0.50473 0.18092 0.50425 0.24317 0.50091 0.23677 0.50061 0.23773 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 -0.001656 0.007484 -0.212366 -0.208315 -0.276887 -0.635128 0.339798 -0.745466 0.336586 0.305045 0.314345 0.252579 0.262327 0.261656 0.00000 -1.29389315e-01 -5.21792357e-01 -6.12757713e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3289 -1.3263 -1.5575 2.0719 -63.6166 -67.3939 -68.4969 7.5195 3.1166 0.8339 2.8859 -0.8914 -1.9945 7.5195 3.1166 0.8339 -105.0552 -34.1811 -6.9821 -38.4270 -8.2838 -15.6053 -26.3234 -9.8919 0.2280 0.7910 -1358.7040 -941.5711 -277.3583 75.5610 -53.4489 16.0443 88.1589 -49.1198 108.2146 -380.0008 -277.8920 -202.2284 34.3129 -7.0628 5.7711 0 -332.8585129 4.205E-9 1.512E-4 2.1455592,-0.6627317,-1.4828274,5.5906005,2.3171014,0.6199888 C01 [X(C4H6Br2O2)] -0.1293893 -0.5217924 -0.6127577 @ 0.000198668 -0.000377232 0.000121217 -0.000020025 0.000213443 -0.000101545 0.000046659 0.000200067 0.000101928 -0.000023986 0.000016919 -0.000067125 -0.000563291 -0.000111555 -0.000166409 0.000224309 -0.000036052 -0.000160614 -0.000087277 -0.000045728 0.000156710 0.000076831 -0.000168597 -0.000200976 0.000030529 0.000137641 0.000085006 0.000142945 0.000038102 0.000105905 0.000072654 -0.000005145 -0.000015937 -0.000129481 -0.000025360 0.000069530 0.000041458 0.000080662 0.000031410 -0.000009992 0.000082836 0.000040899 239.84959999999995 AuxInfo=1/0/N:8,6,7,5,2,1,4,3/CRV:3.3,7.1/rA:14BrBrOO1CCC3CHHHHHH/rB:;;;s1s3;s2s5;s3s4;s7;s5;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000032381 EM64L-G09RevD.01 30-Apr-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:8,6,7,5,2,1,4,3/CRV:3.3,7.1/rA:14BrBrOO1CCC3CHHHHHH/rB:;;;s1s3;s2s5;s3s4;s7;s5;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19052.inp" -scrdir="/scratch/" chk=000032381-Freq.chk nprocshared=8 mem=21GB #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 000032381 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| 0.000454 0.000147 0.147499 0.045571 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.351794e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 327.0269731308 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:8,6,7,5,2,1,4,3/CRV:3.3,7.1/rA:14BrBrOO1CCC3CHHHHHH/rB:;;;s1s3;s2s5;s3s4;s7;s5;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 4.782184 0.000000 2.886642 3.311714 0.000000 3.760857 4.696894 2.347155 0.000000 2.076438 2.911341 1.433249 2.757796 0.000000 2.888984 2.033413 2.411992 4.160657 1.513585 0.000000 3.638099 4.268696 1.439136 1.240991 2.448568 3.700005 0.000000 4.805450 5.132009 2.400261 2.476664 3.735926 4.766185 1.504122 0.000000 2.561855 3.121007 2.109484 2.362142 1.100625 2.226115 2.553467 4.014965 0.000000 2.981261 2.555776 3.371745 4.829935 2.172471 1.097504 4.571253 5.755456 2.595048 0.000000 3.159458 2.565724 2.603802 4.739484 2.177888 1.098791 4.032308 4.832268 3.132486 1.818493 0.000000 5.563427 5.963517 3.353518 2.651812 4.571353 5.709317 2.141837 1.098729 4.649274 6.655625 5.871158 0.000000 5.374374 4.742042 2.629736 3.192131 4.002753 4.734506 2.149683 1.103731 4.354154 5.793864 4.715615 1.804707 0.000000 4.690871 5.674873 2.668435 3.166829 4.016607 5.002547 2.147052 1.104025 4.501492 5.981231 4.870138 1.802788 1.776733 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:8,6,7,5,2,1,4,3/CRV:3.3,7.1/rA:14BrBrOO1CCC3CHHHHHH/rB:;;;s1s3;s2s5;s3s4;s7;s5;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;; 0.9659751 0.5116190 0.3592512 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= 1688 LenP2D= 6168. 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= 94 94 94 94 94 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -332.697862418495 -332.619424320220 0.078438098276 -332.797488399711 -0.178064079491 -332.819777673445 -0.022289273734 -332.854895250292 -0.035117576846 -332.858306053906 -0.003410803614 -332.858463573513 -0.000157519607 -332.858489452128 -0.000025878614 -332.858489819672 -0.000000367545 -332.858489967729 -0.000000148057 -332.858489976592 -0.000000008863 -332.858489977602 -0.000000001009 -332.858489977703 -0.000000000101 -332.858489977709 -0.000000000006 -332.858489978 14 3.136676274179e+02 -1.422063941900e+03 4.485108513731e+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= 2818572288 MDV= 2808555390 LenX= 2808555390 LenY= 2808546113 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= 2818572050 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10909531. 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. 43 vectors produced by pass 0 Test12= 4.27D-15 2.22D-09 XBig12= 1.86D+02 5.29D+00. AX will form 43 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.27D-15 2.22D-09 XBig12= 5.12D+01 1.32D+00. 42 vectors produced by pass 2 Test12= 4.27D-15 2.22D-09 XBig12= 4.34D-01 1.27D-01. 42 vectors produced by pass 3 Test12= 4.27D-15 2.22D-09 XBig12= 1.21D-04 1.83D-03. 31 vectors produced by pass 4 Test12= 4.27D-15 2.22D-09 XBig12= 1.61D-08 2.28D-05. 3 vectors produced by pass 5 Test12= 4.27D-15 2.22D-09 XBig12= 1.18D-12 1.35D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 203 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.730 -17.856 84.928 -1.777 2.779 53.704 193.332 -50.640 126.952 -0.738 11.149 101.855 (Enter /mnt/data/applications/G09/g09/l716.exe) PT204.300S 2017-04-30T23:00:36.000+02:00 -18.83954 -18.79509 -10.06100 -10.03747 -9.98088 -9.92816 -1.04260 -0.97198 -0.78909 -0.74925 -0.71657 -0.67782 -0.60053 -0.54420 -0.47124 -0.45318 -0.44039 -0.41908 -0.41459 -0.40371 -0.38084 -0.36344 -0.34242 -0.33812 -0.29100 -0.26527 -0.26136 -0.25914 -0.25707 -0.25607 -0.10638 -0.07411 -0.04481 0.02120 0.02342 0.03812 0.04466 0.05388 0.05716 0.06064 0.10244 0.10752 0.11538 0.13264 0.14733 0.15696 0.15794 0.18054 0.19224 0.22610 0.24617 0.25530 0.27518 0.28367 0.30665 0.31015 0.32434 0.35219 0.37615 0.38419 0.41807 0.43922 0.44776 0.45728 0.46508 0.47845 0.48804 0.52667 0.58808 0.64116 0.67092 0.77151 0.78865 0.82809 0.84663 0.88939 0.91813 1.02273 1.03150 1.04574 1.07855 1.09175 1.13769 1.23687 1.59560 1.61994 5.44506 7.01771 22.33529 22.40677 22.55234 22.58898 41.45716 41.48721 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 -0.001685 0.007504 -0.212388 -0.208330 -0.276784 -0.635197 0.339814 -0.745460 0.336570 0.305051 0.314350 0.252571 0.262326 0.261658 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 -0.001685 0.007504 -0.212388 -0.208330 0.059786 -0.015796 0.339814 0.031095 0.00000 -1.16050386e-01 3.58780917e-01 -7.22604849e-01 1.10730254e+02 -1.78560380e+01 8.49284544e+01 -1.77743930e+00 2.77949924e+00 5.37038536e+01 -9.5173 -6.3985 -1.1770 -0.0005 -0.0003 0.0003 44.4008 55.4574 79.6041 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 44.3657 55.4560 79.5990 98.2457 117.5042 173.1761 192.1281 272.4750 392.4612 414.5243 538.0581 571.9877 607.2403 643.0587 757.0293 886.8800 955.3806 985.4933 1044.6710 1092.9272 1150.2109 1166.7033 1204.0489 1240.5245 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