Gaussian 09 GINC-KIMIK2063 CBGUSER 000083219 EM64L-G09RevD.01 15-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 251.92649999999992 0 1 AuxInfo=1/0/N:6,5,4,8,7,2,1,3/CRV:2.3,3.3,4.3,5.3/rA:12BrBrSC3C3CC3C3HHHH/rB:;;;s4;s4;s1s3s4;s2s3s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23855.inp" -scrdir="/scratch/" chk=000083219.chk nprocshared=4 mem=3GB #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 000083219 1 2 3 4 5 6 7 8 9 10 11 12 79 79 32 12 12 12 12 12 1 1 1 1 78.9183361 78.9183361 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 4 4 4 5 5 6 6 6 7 8 7 8 5 6 7 8 9 10 11 12 1.9032 1.8993 1.7125 1.7124 1.4249 1.4839 1.3775 1.3774 1.0835 1.0952 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 6 4 4 8 4 4 4 10 10 11 1 1 3 2 2 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 6 7 7 8 9 9 10 11 12 11 12 12 3 4 4 3 5 5 91.7957 122.8477 112.0486 125.1037 112.0641 124.437 123.4988 111.4809 110.7774 110.7794 107.5082 107.5045 108.6509 122.5851 125.3707 112.0442 123.4774 124.4753 112.0473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 8 8 7 7 6 6 7 7 5 5 5 7 7 7 5 5 6 6 4 4 9 9 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 8 8 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 1 4 2 5 8 9 8 9 10 11 12 10 11 12 1 3 1 3 2 3 2 3 -179.9936 -0.0084 -179.9414 0.0018 179.9892 -0.0125 -0.0114 179.9868 -0.0001 119.6759 -119.6728 -179.9993 -60.3234 60.3279 179.9974 0.0127 -0.0032 -179.9879 179.9476 0.005 -0.0507 -179.9933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 63 100 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 12 12 12 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= 7899 LenC2= 1688 LenP2D= 6103. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 98 RedAO= T EigKep= 1.83D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00978 0.01543 0.01882 0.01959 0.02117 0.02162 0.02189 0.07336 0.07343 0.14020 0.16000 0.16020 0.16249 0.16875 0.18230 0.18536 0.23701 0.25000 0.25075 0.25425 0.28386 0.33467 0.34228 0.34243 0.34325 0.35100 0.35610 0.40528 0.46552 0.51609 RFO step: Lambda=-3.06249378D-06. 1 2 3 0.00148816 0.00000139 0.00000000 0.00000104 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3.63811 3.63424 3.42122 3.41373 2.74551 2.85737 2.62244 2.60995 2.06382 2.08369 2.08907 2.08907 1.54310 2.15891 1.94203 2.18224 1.99254 2.14209 2.14855 1.93361 1.94250 1.94250 1.88700 1.88701 1.86861 2.08593 2.21269 1.98456 2.09769 2.22295 1.96255 3.14150 -0.00003 3.14151 0.00004 -3.14152 0.00003 0.00003 3.14158 0.00003 2.10018 -2.10013 -3.14151 -1.04136 1.04151 -3.14152 0.00001 0.00003 3.14155 -3.14150 -0.00005 0.00013 3.14159 -0.00007 -0.00017 -0.00036 -0.00007 -0.00008 -0.00020 -0.00043 -0.00018 -0.00006 -0.00007 -0.00011 -0.00011 0.00029 -0.00046 0.00034 0.00011 -0.00005 -0.00014 0.00019 0.00007 -0.00003 -0.00003 -0.00006 -0.00006 0.00012 -0.00005 0.00036 -0.00031 -0.00021 0.00048 -0.00027 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00006 0.00000 -0.00006 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00043 -0.00037 0.00109 0.00125 0.00013 0.00005 -0.00065 -0.00058 -0.00003 -0.00016 -0.00012 -0.00012 -0.00032 -0.00024 0.00023 0.00001 0.00027 -0.00038 0.00012 0.00016 -0.00011 -0.00011 0.00000 0.00000 0.00007 -0.00057 0.00061 -0.00004 -0.00073 0.00087 -0.00014 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00004 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00056 -0.00157 -0.00075 -0.00019 -0.00051 -0.00041 0.00012 -0.00012 -0.00007 -0.00021 -0.00021 0.00137 -0.00167 0.00116 0.00052 -0.00032 -0.00080 0.00112 0.00005 0.00004 0.00004 -0.00066 -0.00066 0.00118 0.00015 0.00116 -0.00131 -0.00052 0.00143 -0.00090 0.00010 0.00007 0.00003 -0.00008 -0.00008 -0.00002 -0.00003 0.00003 0.00003 -0.00075 0.00080 -0.00003 -0.00081 0.00074 -0.00008 -0.00004 -0.00002 0.00001 -0.00005 0.00008 -0.00010 0.00002 -0.00042 -0.00093 -0.00047 0.00050 -0.00006 -0.00046 -0.00105 -0.00045 -0.00015 -0.00024 -0.00034 -0.00034 0.00106 -0.00192 0.00139 0.00053 -0.00005 -0.00118 0.00124 0.00021 -0.00007 -0.00007 -0.00067 -0.00067 0.00125 -0.00041 0.00177 -0.00135 -0.00125 0.00229 -0.00104 0.00009 0.00007 0.00004 -0.00008 -0.00007 -0.00002 -0.00003 0.00002 0.00002 -0.00072 0.00077 -0.00003 -0.00077 0.00072 -0.00006 -0.00004 -0.00002 0.00001 -0.00005 0.00008 -0.00010 0.00003 3.63769 3.63332 3.42074 3.41423 2.74544 2.85691 2.62139 2.60950 2.06366 2.08345 2.08873 2.08873 1.54415 2.15700 1.94342 2.18277 1.99249 2.14091 2.14979 1.93382 1.94243 1.94243 1.88634 1.88634 1.86987 2.08552 2.21446 1.98321 2.09643 2.22524 1.96151 3.14159 0.00004 3.14155 -0.00003 -3.14159 0.00001 0.00000 -3.14159 0.00005 2.09946 -2.09936 -3.14154 -1.04213 1.04223 -3.14158 -0.00003 0.00001 3.14156 -3.14156 0.00003 0.00003 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000475 0.000171 0.005485 0.001488 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.150186e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 4 4 4 5 5 6 6 6 7 8 7 8 5 6 7 8 9 10 11 12 1.9252 1.9232 1.8104 1.8065 1.4529 1.5121 1.3877 1.3811 1.0921 1.1026 1.1055 1.1055 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 7 5 5 6 4 4 8 4 4 4 10 10 11 1 1 3 2 2 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 6 7 7 8 9 9 10 11 12 11 12 12 3 4 4 3 5 5 88.4128 123.6965 111.27 125.0334 114.1643 122.7327 123.103 110.7877 111.2971 111.2969 108.1173 108.1175 107.0636 119.5152 126.7778 113.707 120.1886 127.3656 112.4458 -DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 8 8 7 7 6 6 7 7 5 5 5 7 7 7 5 5 6 6 4 4 9 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 7 7 8 8 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 1 4 2 5 8 9 8 9 10 11 12 10 11 12 1 3 1 3 2 3 2 179.9947 -0.0016 179.9953 0.0025 -179.9959 0.0017 0.0016 -180.0008 0.0016 120.3317 -120.3286 -179.9955 -59.6654 59.6743 -179.9956 0.0004 0.0018 179.9978 -179.995 -0.0029 0.0075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 251.92649999999992 AuxInfo=1/0/N:6,5,4,8,7,2,1,3/CRV:2.3,3.3,4.3,5.3/rA:12BrBrSC3C3CC3C3HHHH/rB:;;;s4;s4;s1s3s4;s2s3s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;; 0.000000 6.166370 0.000000 3.172589 3.182380 0.000000 2.924887 4.154158 2.569266 0.000000 4.163717 2.909676 2.569049 1.424875 0.000000 3.349664 5.456418 4.013150 1.483944 2.554629 0.000000 1.903184 4.333566 1.712511 1.377542 2.324124 2.539838 0.000000 4.333644 1.899313 1.712357 2.324201 1.377377 3.730078 2.459399 0.000000 5.121051 3.121527 3.613572 2.224906 1.083465 2.864325 3.352167 2.172181 0.000000 4.437152 5.505440 4.687955 2.142853 2.663807 1.095197 3.431177 4.011705 2.530105 0.000000 3.276065 6.093407 4.429340 2.134003 3.269854 1.095005 2.876729 4.343920 3.613579 1.766369 0.000000 3.276100 6.093712 4.429229 2.133993 3.269824 1.094958 2.876766 4.343809 3.613625 1.766290 1.779000 0.000000 2.3578621 0.3178268 0.2805703 -9.90249 -7.74770 -5.76974 -5.76392 -5.75853 -0.86704 -0.79213 -0.76414 -0.72878 -0.66750 -0.62396 -0.52586 -0.50371 -0.45708 -0.40296 -0.39680 -0.38848 -0.37370 -0.36327 -0.34186 -0.33040 -0.31046 -0.27639 -0.27228 -0.27032 -0.24225 -0.20513 -0.07157 -0.06003 -0.03634 -0.00476 0.01066 0.03614 0.04151 0.04263 0.05309 0.05420 0.06153 0.09351 0.12953 0.14182 0.15894 0.16551 0.17536 0.21017 0.23364 0.25161 0.26388 0.30173 0.31133 0.33564 0.34848 0.35518 0.36825 0.37626 0.39496 0.40046 0.43066 0.43336 0.43894 0.44025 0.45345 0.45800 0.46707 0.49639 0.52643 0.57174 0.59333 0.64544 0.65633 0.72319 0.79297 0.86958 0.89215 0.92056 0.97061 1.01416 1.07174 1.09825 1.24409 1.28838 5.07052 5.11225 5.23587 7.18246 7.74372 8.33898 22.31428 22.45658 22.61825 22.63586 22.73037 191.69320 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 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 -88.14250 -9.97799 -9.97362 -9.93354 -9.92363 -9.90249 -7.74770 -5.76974 -5.76392 -5.75853 -0.86704 -0.79213 -0.76414 -0.72878 -0.66750 -0.62396 -0.52586 -0.50371 -0.45708 -0.40296 -0.39680 -0.38848 -0.37370 -0.36327 -0.34186 -0.33040 -0.31046 -0.27639 -0.27228 -0.27032 -0.24225 -0.20513 -0.07157 -0.06003 -0.03634 -0.00476 0.01066 0.03614 0.04151 0.04263 0.05309 0.05420 0.06153 0.09351 0.12953 0.14182 0.15894 0.16551 0.17536 0.21017 0.23364 0.25161 0.26388 0.30173 0.31133 0.33564 0.34848 0.35518 0.36825 0.37626 0.39496 0.40046 0.43066 0.43336 0.43894 0.44025 0.45345 0.45800 0.46707 0.49639 0.52643 0.57174 0.59333 0.64544 0.65633 0.72319 0.79297 0.86958 0.89215 0.92056 0.97061 1.01416 1.07174 1.09825 1.24409 1.28838 5.07052 5.11225 5.23587 7.18246 7.74372 8.33898 22.31428 22.45658 22.61825 22.63586 22.73037 191.69320 -0.00005 -0.00017 0.00019 -0.00030 -0.00016 -0.00020 -0.00036 0.00004 -0.00002 0.00000 0.10848 -0.34836 0.40224 0.01640 0.18314 -0.13556 -0.01664 0.14935 0.09061 -0.00005 0.02922 0.10305 -0.00257 -0.00004 -0.02231 -0.00245 0.00000 -0.00175 0.00000 -0.00234 0.00000 0.00001 -0.14485 0.00060 0.15033 -0.06310 -0.00004 -0.00122 0.00077 0.00001 -0.01440 -0.00002 0.01841 -0.01824 0.00756 -0.05358 -0.02314 0.04143 -0.00004 -0.12771 -0.09539 0.00003 0.10707 -0.04206 -0.00001 -0.00626 0.07639 -0.00030 -0.10711 -0.06733 -0.05849 0.00008 -0.01318 -0.00012 0.04365 0.00026 0.00189 -0.02429 -0.00001 0.01278 0.01565 0.00003 -0.06324 -0.01130 -0.04097 0.07890 -0.13046 0.01019 -0.01568 -0.02771 0.06178 -0.03582 0.00000 -0.03035 -0.01016 0.00460 0.00001 -0.05091 0.06150 -0.95512 1.06485 -1.87808 0.02621 0.01362 -0.03960 0.00439 0.02776 0.01235 0.00028 -0.00005 -0.00035 0.00100 -0.00082 0.00077 0.00292 -0.00171 0.00079 0.00000 0.06211 -0.21928 0.26241 0.00560 0.15133 -0.11142 -0.00144 0.16399 0.12377 -0.00009 0.00316 0.11362 -0.01326 -0.00003 -0.00710 -0.01096 0.00000 -0.01515 0.00003 0.00385 -0.00001 0.00003 -0.39717 0.00166 0.41389 -0.28168 -0.00018 0.01164 0.03995 0.00017 -0.06599 -0.00005 0.13370 -0.07855 -0.17186 -0.46133 0.06853 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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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.21430 0.80020 0.98200 1.30753 1.36831 0.20898 0.44830 0.54165 0.01521 0.02250 0.01900 1.21464 0.79827 0.90584 1.38068 1.37167 0.14259 0.51320 0.54095 0.00916 0.02429 0.01535 0.74104 1.22734 0.97762 1.00691 1.10211 0.78668 1.79078 1.80008 1.80687 0.21111 0.20910 0.20882 0.61409 0.74183 0.81769 0.20980 0.44756 0.79939 1.17434 0.81411 0.76128 0.25076 0.91137 0.89712 0.80316 -0.13232 -0.34474 0.18410 1.17433 0.81409 0.75386 0.46207 0.89761 0.93137 0.81199 -0.00971 0.13743 0.21824 1.17414 0.81432 0.72404 0.71976 0.91505 0.90266 0.94150 0.18562 0.19174 0.22482 1.17429 0.81404 0.71870 0.94342 0.78574 0.90324 0.92872 0.06642 0.12086 0.34330 1.17434 0.81412 0.74201 0.75032 0.80491 0.89779 0.90423 -0.00585 0.15097 0.33402 0.51320 0.20844 0.51359 0.25238 0.51033 0.23929 0.51035 0.23926 0.6438 -1.7072 -0.0004 1.8246 -70.6414 -69.1237 -74.9298 -0.6265 0.0025 0.0005 0.9236 2.4413 -3.3649 -0.6265 0.0025 0.0005 21.9334 -72.2356 0.0159 9.8619 -20.3158 -0.0085 9.8595 -21.3905 0.0062 -0.0010 -1894.6985 -658.4386 -103.6554 -38.8526 0.0373 -50.7422 -0.0029 -0.0224 0.0003 -439.1175 -365.5838 -134.8111 -0.0043 -0.0096 -24.2975 0 0 0 0 0 0 0 0 0 0 0 0 251.92649999999992 AuxInfo=1/0/N:6,5,4,8,7,2,1,3/CRV:2.3,3.3,4.3,5.3/rA:12BrBrSC3C3CC3C3HHHH/rB:;;;s4;s4;s1s3s4;s2s3s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;; 0.000000 6.250047 0.000000 3.227741 3.233540 0.000000 2.971761 4.245484 2.687701 0.000000 4.218460 2.971539 2.660082 1.452860 0.000000 3.421908 5.577936 4.157821 1.512056 2.614319 0.000000 1.925205 4.412713 1.810430 1.387736 2.345082 2.573176 0.000000 4.410919 1.923158 1.806468 2.379310 1.381126 3.808410 2.521868 0.000000 5.177989 3.204054 3.714035 2.240416 1.092124 2.902178 3.373244 2.178948 0.000000 4.513923 5.619487 4.827965 2.164616 2.715261 1.102639 3.462184 4.071800 2.560278 0.000000 3.349292 6.229363 4.580030 2.173165 3.343015 1.105487 2.918063 4.438553 3.668027 1.787741 0.000000 3.349437 6.229342 4.580076 2.173164 3.342998 1.105489 2.918115 4.438578 3.667986 1.787744 1.778039 0.000000 2.2067086 0.3089166 0.2714457 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 98 98 98 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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= 7899 LenC2= 1687 LenP2D= 6054. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 98 RedAO= T EigKep= 2.05D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 98 98 98 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -617.144296042259 -617.117384006937 0.026912035322 -617.334243831003 -0.216859824066 -617.336217977752 -0.001974146749 -617.355730709899 -0.019512732147 -617.356560280517 -0.000829570617 -617.356580000907 -0.000019720391 -617.356582392984 -0.000002392077 -617.356583622831 -0.000001229847 -617.356583640161 -0.000000017329 -617.356583643164 -0.000000003004 -617.356583643265 -0.000000000101 -617.356583643270 -0.000000000005 -617.356583643275 -0.000000000005 -617.356583643 14 5.981229371276e+02 -2.179238174889e+03 5.965520179541e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736530. IVT= 48562 IEndB= 48562 NGot= 402653184 MDV= 390836097 LenX= 390836097 LenY= 390826052 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.53294239e-01 -6.71674168e-01 -1.57374317e-04 1 2 3 4 5 6 7 8 9 10 11 12 35 35 16 6 6 6 6 6 1 1 1 1 0.005950171 0.005449362 0.000001564 -0.009824915 0.003910652 0.000014556 -0.016150240 0.068066007 0.000001882 0.005669362 -0.011461260 -0.000002362 -0.006032173 -0.001920275 0.000013526 0.005134004 -0.007599062 -0.000026419 0.025599299 -0.017165458 0.000006707 -0.019814577 -0.030072420 -0.000027102 -0.000690041 -0.004762969 -0.000002147 -0.002605569 -0.004210143 -0.000003773 0.006372999 -0.000121511 -0.003754661 0.006391680 -0.000112924 0.003778228 0.068066007 0.014684559 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -617.366704911304 -617.366768652717 -0.000063741413 -617.366757359809 0.000011292908 -617.366774373885 -0.000017014076 -617.366774980031 -0.000000606146 -617.366775108274 -0.000000128243 -617.366775137421 -0.000000029147 -617.366775137594 -0.000000000173 -617.366775138113 -0.000000000519 -617.366775138115 -0.000000000003 -617.366775138113 0.000000000003 -617.366775138 11 5.975617207988e+02 -2.160582758556e+03 5.876181665932e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736530. IVT= 48562 IEndB= 48562 NGot= 402653184 MDV= 390836097 LenX= 390836097 LenY= 390826052 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= 4851 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 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 -88.142694 -9.987399 -9.983086 -9.943704 -9.932287 -9.911154 -7.743677 -5.766137 -5.761284 -5.754330 -0.839926 -0.786268 -0.758503 -0.717051 -0.665369 -0.620475 -0.518930 -0.498170 -0.451859 -0.398006 -0.394626 -0.382035 -0.372269 -0.353400 -0.345237 -0.332101 -0.307196 -0.277315 -0.270777 -0.269281 -0.241462 -0.205988 -0.077516 -0.069085 -0.051095 -0.027857 0.006121 0.034998 0.037139 0.043344 0.048160 0.054167 0.059163 0.068728 0.122452 0.134263 0.151809 0.160289 0.169066 0.205368 0.229927 0.249202 0.265043 0.298445 0.311217 0.326389 0.341436 0.354877 0.359200 0.375796 0.396560 0.400503 0.420387 0.434198 0.437231 0.441220 0.448246 0.459397 0.466190 0.474634 0.525954 0.569739 0.585063 0.624567 0.638464 0.732417 0.789015 0.874262 0.880757 0.917877 0.958482 1.018128 1.055252 1.089089 1.233272 1.278755 5.072296 5.101256 5.205868 7.081965 7.575964 8.163034 22.303135 22.450461 22.604973 22.621555 22.709121 191.651017 121.095948 15.957278 15.956503 15.956738 15.954937 15.956284 18.392767 17.454211 17.460206 17.472165 1.516743 0.738490 0.765217 1.824052 1.640942 1.594471 1.528775 1.437165 1.140341 1.220962 0.932306 1.172756 1.449756 1.072609 1.197025 1.844721 0.780686 0.785594 0.833642 0.848157 1.622010 1.177402 1.628860 1.624082 1.756190 1.598257 1.479270 0.638162 0.709851 0.257699 0.533048 0.206741 0.445431 1.308707 1.035062 0.974743 1.232736 1.169560 0.861243 1.111904 0.921493 1.461596 1.228155 1.276126 1.360169 1.388316 1.976274 1.396681 1.645468 1.318510 1.650288 1.526604 2.284574 1.426996 1.664944 1.082273 1.638715 2.121807 1.077363 2.659685 2.351472 2.623305 2.408777 2.187292 2.751900 2.209721 2.006396 2.926884 2.879217 2.931798 3.016943 3.113751 2.522450 2.654303 2.583357 2.733223 13.834357 13.875928 13.859385 13.012839 20.050547 3.533945 57.398721 57.400757 57.401874 57.390674 57.383148 495.254802 5.975617207988D+02 PT204.500S 2017-06-15T09:14:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br S C C C C C H H H H 0.072022 0.083347 0.501177 0.680810 -0.191288 -0.793648 -0.798731 -0.566857 0.278364 0.234028 0.250378 0.250397 0.00000 -9.91115 -7.74368 -5.76614 -5.76128 -5.75433 -0.83993 -0.78627 -0.75850 -0.71705 -0.66537 -0.62047 -0.51893 -0.49817 -0.45186 -0.39801 -0.39463 -0.38203 -0.37227 -0.35340 -0.34524 -0.33210 -0.30720 -0.27731 -0.27078 -0.26928 -0.24146 -0.20599 -0.07752 -0.06909 -0.05110 -0.02786 0.00612 0.03500 0.03714 0.04334 0.04816 0.05417 0.05916 0.06873 0.12245 0.13426 0.15181 0.16029 0.16907 0.20537 0.22993 0.24920 0.26504 0.29845 0.31122 0.32639 0.34144 0.35488 0.35920 0.37580 0.39656 0.40050 0.42039 0.43420 0.43723 0.44122 0.44825 0.45940 0.46619 0.47463 0.52595 0.56974 0.58506 0.62457 0.63846 0.73242 0.78902 0.87426 0.88076 0.91788 0.95848 1.01813 1.05525 1.08909 1.23327 1.27876 5.07230 5.10126 5.20587 7.08196 7.57596 8.16303 22.30314 22.45046 22.60497 22.62156 22.70912 191.65102 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 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 -88.14269 -9.98740 -9.98309 -9.94370 -9.93229 -9.91115 -7.74368 -5.76614 -5.76128 -5.75433 -0.83993 -0.78627 -0.75850 -0.71705 -0.66537 -0.62047 -0.51893 -0.49817 -0.45186 -0.39801 -0.39463 -0.38203 -0.37227 -0.35340 -0.34524 -0.33210 -0.30720 -0.27731 -0.27078 -0.26928 -0.24146 -0.20599 -0.07752 -0.06909 -0.05110 -0.02786 0.00612 0.03500 0.03714 0.04334 0.04816 0.05417 0.05916 0.06873 0.12245 0.13426 0.15181 0.16029 0.16907 0.20537 0.22993 0.24920 0.26504 0.29845 0.31122 0.32639 0.34144 0.35488 0.35920 0.37580 0.39656 0.40050 0.42039 0.43420 0.43723 0.44122 0.44825 0.45940 0.46619 0.47463 0.52595 0.56974 0.58506 0.62457 0.63846 0.73242 0.78902 0.87426 0.88076 0.91788 0.95848 1.01813 1.05525 1.08909 1.23327 1.27876 5.07230 5.10126 5.20587 7.08196 7.57596 8.16303 22.30314 22.45046 22.60497 22.62156 22.70912 191.65102 -0.00004 -0.00018 0.00017 -0.00030 -0.00015 -0.00020 -0.00033 0.00003 -0.00002 0.00000 0.14263 -0.34959 0.39952 -0.00253 0.17092 -0.13170 -0.03261 -0.15582 0.07787 0.03790 0.00001 0.08705 -0.02031 0.00001 -0.02275 -0.01072 0.00000 -0.00161 0.00000 -0.00299 0.00000 0.00000 -0.13437 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10PX 10PY 10PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.21512 0.79681 0.99286 1.29450 1.36614 0.22176 0.44577 0.54387 0.01382 0.02203 0.01929 1.21564 0.79509 0.90229 1.37924 1.37063 0.14814 0.51575 0.54258 0.00769 0.02403 0.01573 0.74111 1.22725 0.97892 1.00636 1.10681 0.82176 1.78923 1.79714 1.80773 0.21176 0.21006 0.20916 0.58743 0.69628 0.82134 0.26538 0.47377 0.84409 1.17440 0.81415 0.76053 0.29010 0.89546 0.88691 0.79844 -0.13539 -0.34837 0.18734 1.17437 0.81413 0.75481 0.47296 0.88623 0.92764 0.80674 -0.01968 0.12318 0.22475 1.17418 0.81434 0.72267 0.73446 0.90484 0.89241 0.93713 0.18522 0.19111 0.22753 1.17447 0.81401 0.71853 0.96784 0.74851 0.88046 0.90507 0.10321 0.10557 0.33894 1.17450 0.81410 0.73864 0.78154 0.78036 0.86605 0.88520 0.01340 0.14761 0.32846 0.50909 0.22013 0.51017 0.25802 0.50603 0.24355 0.50603 0.24355 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br S C C C C C H H H H 0.068023 0.083198 0.404423 0.676429 -0.165133 -0.783898 -0.756619 -0.529863 0.270785 0.231814 0.250421 0.250421 0.00000 2.71159736e-01 -7.49523319e-01 -2.49375639e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6892 -1.9051 0.0000 2.0259 -70.2404 -68.7529 -75.5594 -0.9865 -0.0005 0.0001 1.2772 2.7647 -4.0418 -0.9865 -0.0005 0.0001 25.2533 -78.4890 0.0014 11.7777 -22.0808 0.0010 11.3866 -23.8907 0.0001 -0.0005 -1952.0473 -695.2442 -105.0129 -38.8050 0.0254 -44.5228 0.0049 0.0404 0.0044 -453.8002 -377.0286 -142.8017 -0.0007 0.0121 -21.9443 0 -617.3667751 3.516E-9 1.866E-4 0.9495392,2.0554635,-3.0050028,-0.7334453,-0.0004051,0.0000587 C01 [X(C5H4Br2S1)] 0.2711597 -0.7495233 -0.0000025 @ -0.000113678 0.000068066 0.000001079 0.000176812 0.000181379 -0.000001565 0.000254311 -0.000448441 -0.000001851 -0.000096874 0.000726346 -0.000002844 0.000004819 0.000022155 -0.000003017 -0.000051390 0.000085211 0.000001545 0.000169493 -0.000215691 -0.000000366 -0.000277048 -0.000324916 0.000006466 0.000171916 -0.000005643 0.000000931 0.000089302 0.000037664 0.000000327 -0.000163650 -0.000062776 0.000014415 -0.000164013 -0.000063354 -0.000015122 251.92649999999992 AuxInfo=1/0/N:6,5,4,8,7,2,1,3/CRV:2.3,3.3,4.3,5.3/rA:12BrBrSC3C3CC3C3HHHH/rB:;;;s4;s4;s1s3s4;s2s3s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000083219 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C5H4Br2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.92649999999992 0 1 AuxInfo=1/0/N:6,5,4,8,7,2,1,3/CRV:2.3,3.3,4.3,5.3/rA:12BrBrSC3C3CC3C3HHHH/rB:;;;s4;s4;s1s3s4;s2s3s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15736.inp" -scrdir="/scratch/" chk=000083219-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 000083219 1 2 3 4 5 6 7 8 9 10 11 12 79 79 32 12 12 12 12 12 1 1 1 1 78.9183361 78.9183361 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 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 (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| 0.000666 0.000173 0.006157 0.001944 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.986126e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 358.0360876703 98 210 98 32 32 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 251.92649999999992 AuxInfo=1/0/N:6,5,4,8,7,2,1,3/CRV:2.3,3.3,4.3,5.3/rA:12BrBrSC3C3CC3C3HHHH/rB:;;;s4;s4;s1s3s4;s2s3s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;; 0.000000 6.250047 0.000000 3.227741 3.233540 0.000000 2.971761 4.245484 2.687701 0.000000 4.218460 2.971539 2.660083 1.452859 0.000000 3.421908 5.577936 4.157821 1.512056 2.614318 0.000000 1.925205 4.412713 1.810431 1.387736 2.345082 2.573176 0.000000 4.410919 1.923159 1.806468 2.379310 1.381127 3.808410 2.521867 0.000000 5.177989 3.204054 3.714035 2.240415 1.092123 2.902178 3.373243 2.178948 0.000000 4.513923 5.619487 4.827966 2.164616 2.715261 1.102640 3.462185 4.071801 2.560278 0.000000 3.349292 6.229363 4.580030 2.173165 3.343015 1.105487 2.918064 4.438553 3.668027 1.787741 0.000000 3.349437 6.229341 4.580076 2.173164 3.342997 1.105488 2.918115 4.438578 3.667985 1.787744 1.778038 0.000000 C5H4Br2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 251.92649999999992 AuxInfo=1/0/N:6,5,4,8,7,2,1,3/CRV:2.3,3.3,4.3,5.3/rA:12BrBrSC3C3CC3C3HHHH/rB:;;;s4;s4;s1s3s4;s2s3s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;; 2.2067082 0.3089166 0.2714457 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= 7899 LenC2= 1687 LenP2D= 6054. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 98 RedAO= T EigKep= 2.05D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -617.170091268662 -617.124761122020 0.045330146642 -617.345132619242 -0.220371497222 -617.344310122023 0.000822497219 -617.365668828310 -0.021358706287 -617.366756567025 -0.001087738715 -617.366782795824 -0.000026228799 -617.366783167975 -0.000000372151 -617.366783345538 -0.000000177563 -617.366783375758 -0.000000030220 -617.366783383031 -0.000000007273 -617.366783383183 -0.000000000152 -617.366783383198 -0.000000000015 -617.366783383197 0.000000000001 -617.366783383 14 5.975618851495e+02 -2.160583180508e+03 5.876184243055e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12736686. IVT= 48718 IEndB= 48718 NGot= 939524096 MDV= 927706853 LenX= 927706853 LenY= 927696808 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523874 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12706296. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 37 vectors produced by pass 0 Test12= 5.42D-15 2.56D-09 XBig12= 3.20D+02 1.22D+01. AX will form 37 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.42D-15 2.56D-09 XBig12= 7.96D+01 2.48D+00. 36 vectors produced by pass 2 Test12= 5.42D-15 2.56D-09 XBig12= 1.24D+00 2.82D-01. 36 vectors produced by pass 3 Test12= 5.42D-15 2.56D-09 XBig12= 3.05D-03 9.58D-03. 31 vectors produced by pass 4 Test12= 5.42D-15 2.56D-09 XBig12= 4.05D-07 1.00D-04. 8 vectors produced by pass 5 Test12= 5.42D-15 2.56D-09 XBig12= 5.53D-11 1.59D-06. 2 vectors produced by pass 6 Test12= 5.42D-15 2.56D-09 XBig12= 6.57D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 186 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.757 0.070 92.787 0.005 0.000 38.578 296.445 -6.137 187.894 0.008 -0.001 55.090 (Enter /mnt/data/applications/G09/g09/l716.exe) PT238S 2017-06-15T09:15:30.000+02:00 -88.14269 -9.98739 -9.98308 -9.94370 -9.93228 -9.91115 -7.74367 -5.76613 -5.76128 -5.75433 -0.83992 -0.78626 -0.75850 -0.71705 -0.66537 -0.62047 -0.51893 -0.49817 -0.45185 -0.39800 -0.39462 -0.38203 -0.37227 -0.35339 -0.34523 -0.33210 -0.30719 -0.27731 -0.27077 -0.26928 -0.24146 -0.20599 -0.07751 -0.06908 -0.05109 -0.02785 0.00612 0.03501 0.03717 0.04334 0.04818 0.05415 0.05916 0.06873 0.12246 0.13427 0.15181 0.16029 0.16910 0.20539 0.22993 0.24922 0.26506 0.29842 0.31131 0.32641 0.34144 0.35486 0.35921 0.37580 0.39658 0.40049 0.42042 0.43423 0.43738 0.44123 0.44818 0.45948 0.46621 0.47463 0.52601 0.56974 0.58508 0.62459 0.63847 0.73241 0.78899 0.87426 0.88077 0.91788 0.95848 1.01814 1.05526 1.08909 1.23330 1.27874 5.07233 5.10127 5.20587 7.08200 7.57599 8.16305 22.30314 22.45047 22.60498 22.62155 22.70913 191.65103 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br S C C C C C H H H H 0.068023 0.083208 0.404387 0.676520 -0.165274 -0.783849 -0.756650 -0.529785 0.270823 0.231789 0.250405 0.250405 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Br Br S C C C C C 0.068023 0.083208 0.404387 0.676520 0.105549 -0.051251 -0.756650 -0.529785 0.00000 1.61226447e-01 7.80528189e-01 2.28680779e-06 1.63757296e+02 7.04413035e-02 9.27871556e+01 5.18904934e-03 -2.01174274e-04 3.85777971e+01 -28.8808 -0.0019 -0.0015 0.0014 0.9277 5.0883 12.3633 82.3538 128.5595 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 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 -28.8745 82.3453 128.5579 181.7978 186.7763 226.4609 252.0337 309.2535 444.9303 460.5390 523.1424 583.9898 642.1198 840.6550 846.7776 915.7122 971.6785 1028.8892 1039.7061 1187.9312 1337.0084 1401.7166 1449.7424 1466.9946 1477.9548 1553.9715 2986.1221 3065.8785 3097.8599 3186.7811 1.0174 26.8076 17.9262 4.0827 4.0628 29.9837 6.7713 10.9885 4.6332 6.7139 6.2656 3.4196 8.6531 1.3370 7.2865 8.2018 2.5885 2.1546 1.4636 1.3181 5.3056 1.2076 4.8071 1.0434 1.2428 6.6527 1.0370 1.0981 1.0991 1.0955 0.0005 0.1071 0.1746 0.0795 0.0835 0.9060 0.2534 0.6192 0.5404 0.8390 1.0103 0.6871 2.1021 0.5567 3.0783 4.0521 1.4399 1.3439 0.9322 1.0959 5.5879 1.3980 5.9527 1.3230 1.5994 9.4653 5.4483 6.0814 6.2147 6.5548 0.2980 0.4155 0.0014 1.2353 0.5887 0.3515 2.3454 3.6752 5.1989 21.3962 1.4147 1.7972 1.1250 24.8177 80.3736 3.4404 25.8600 31.2372 8.3441 13.4432 2.6775 10.4700 18.4022 14.4804 26.8531 25.6380 23.3303 14.6016 15.2436 0.8315 35 35 16 6 6 6 6 6 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.54 0.41 -0.28 -0.32 -0.41 0.28 -0.32 0.00 0.00 0.23 0.00 0.00 0.23 0.00 0.00 -0.65 0.00 0.00 -0.27 0.00 0.00 -0.27 0.00 0.00 -0.04 0.00 0.00 -0.37 0.00 0.00 -0.36 0.00 0.00 -0.10 0.00 0.00 0.08 -0.04 -0.14 -0.01 0.04 0.14 -0.01 0.17 0.18 0.00 -0.15 0.18 0.00 -0.02 -0.32 0.00 -0.03 -0.29 0.00 -0.01 -0.29 0.00 -0.04 -0.30 0.00 0.00 -0.27 0.00 -0.04 -0.27 0.00 -0.01 -0.29 0.00 -0.03 -0.30 0.00 -0.03 -0.30 0.00 -0.03 -0.30 0.00 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.11 0.00 0.00 -0.08 0.00 0.00 -0.33 0.00 0.00 0.26 0.00 0.00 0.05 0.00 0.00 -0.23 0.00 0.00 -0.47 0.00 0.00 0.42 -0.10 -0.22 0.34 0.10 0.22 0.34 0.04 -0.07 0.00 -0.02 0.05 0.00 0.11 -0.02 0.00 -0.05 0.04 0.00 -0.05 -0.08 0.00 -0.30 0.23 0.00 0.05 0.06 0.00 0.01 -0.10 0.00 -0.10 -0.11 0.00 -0.53 0.08 0.00 -0.31 0.39 0.00 -0.31 0.39 0.00 0.36 -0.11 0.00 -0.38 -0.13 0.00 -0.10 0.28 0.00 0.11 0.11 0.00 0.04 0.23 0.00 0.21 0.07 0.00 0.14 0.09 0.00 -0.17 0.29 0.00 0.21 0.33 0.00 0.30 0.13 0.00 0.21 0.01 0.00 0.21 0.01 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.09 0.00 0.00 -0.30 0.00 0.00 0.04 0.00 0.00 0.14 0.00 0.00 -0.52 0.00 0.00 0.33 0.00 0.00 0.06 0.00 0.00 0.40 -0.11 -0.31 0.23 0.11 0.31 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