Gaussian 09 GINC-KIMIK2121 CBGUSER 000138468 EM64L-G09RevD.01 12-Jul-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 240.0533999999999 0 1 AuxInfo=1/0/N:12,11,10,9,8,6,5,7,1,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:17BrSO1O1C3C3C3C3C3C3C3C3HHHHH/rB:;s2;s2;s2;s5;s1s2;s6s7;s5;s6;s9;s10s11;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16782.inp" -scrdir="/scratch/" chk=000138468.chk nprocshared=8 mem=21GB #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 000138468 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 32 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 2 5 5 6 6 7 8 9 9 10 10 11 11 12 7 3 4 5 7 6 9 8 10 8 13 11 14 12 15 12 16 17 1.8324 1.4478 1.4478 1.7439 1.7357 1.3932 1.379 1.4593 1.385 1.3393 1.0802 1.394 1.0832 1.4005 1.0854 1.4068 1.0866 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 3 3 3 4 4 5 2 2 6 5 5 8 1 1 2 6 6 7 5 5 11 6 6 12 9 9 12 10 10 11 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 7 5 7 7 6 9 9 8 10 10 2 8 8 7 13 13 11 14 14 12 15 15 12 16 16 11 17 17 122.8898 107.5976 110.9416 107.5976 110.9416 92.3725 109.8855 126.2012 123.9133 112.6926 119.1486 128.1588 118.5046 128.9969 112.4985 112.551 122.0501 125.3989 116.785 122.0605 121.1544 118.54 121.3381 120.1219 120.6578 119.8121 119.5301 120.9553 119.5928 119.4519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3 3 4 4 7 7 3 3 4 4 5 5 2 2 9 9 2 2 6 6 5 5 10 10 5 5 8 8 1 1 2 2 5 5 14 14 6 6 15 15 9 9 16 16 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 6 9 6 9 6 9 1 8 1 8 1 8 8 10 8 10 11 14 11 14 7 13 7 13 12 15 12 15 6 13 6 13 12 16 12 16 11 17 11 17 10 17 10 17 -112.8522 67.1383 112.8609 -67.1486 0.0044 179.9949 -70.1396 109.8582 70.1254 -109.8768 179.9929 -0.0093 0.001 -179.9945 -179.9897 0.0148 179.9917 -0.0006 -0.0191 179.9886 -0.0081 179.999 179.9869 -0.006 0.0 179.9955 -179.9947 0.0008 -179.9911 0.0015 0.0113 -179.996 0.0089 -179.9959 -179.9987 -0.0035 -0.0094 179.9988 179.9951 0.0033 0.0048 179.9966 -179.9903 0.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 102 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 17 17 17 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= 3655 NPrTT= 18206 LenC2= 3503 LenP2D= 12329. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 6.77D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01441 0.01659 0.01878 0.01960 0.01982 0.02038 0.02084 0.02095 0.02191 0.02238 0.02272 0.02304 0.09532 0.10619 0.11227 0.11455 0.15921 0.15983 0.16000 0.16000 0.16011 0.17351 0.21165 0.22008 0.22639 0.24204 0.24675 0.25097 0.25529 0.29776 0.35167 0.35240 0.35404 0.35670 0.36027 0.37076 0.40692 0.42831 0.45182 0.46041 0.47795 0.49775 0.56879 0.64811 0.96922 RFO step: Lambda=-1.85235633D-05. 1 2 3 0.00213876 0.00000386 0.00000000 0.00000397 0.00000255 0.00000255 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3.57939 3.07381 3.07381 3.61048 3.71530 2.66923 2.63137 2.79516 2.67143 2.56380 2.06793 2.68653 2.06707 2.67504 2.07012 2.67316 2.06808 2.06870 2.07417 1.94959 1.93975 1.94959 1.93975 1.53984 1.91254 2.19466 2.17599 2.02566 2.05420 2.20333 2.07761 2.28654 1.91903 2.02771 2.10685 2.14863 2.03905 2.12831 2.11582 2.08337 2.09504 2.10478 2.10009 2.08642 2.09667 2.11368 2.08348 2.08603 -1.95629 1.18529 1.95630 -1.18530 0.00001 3.14159 -1.17592 1.96567 1.17591 -1.96569 3.14159 -0.00001 -0.00001 -3.14159 -3.14159 0.00001 -3.14157 0.00000 0.00001 3.14158 0.00000 -3.14159 3.14158 -0.00001 -0.00003 3.14159 3.14158 0.00001 -3.14159 0.00000 0.00001 3.14159 -0.00002 3.14158 -3.14159 0.00001 0.00002 -3.14158 -3.14159 -0.00001 0.00000 -3.14158 3.14159 0.00001 0.00027 0.00094 0.00094 -0.00167 0.00115 0.00028 0.00042 0.00007 0.00035 0.00037 0.00030 0.00005 0.00015 0.00007 0.00015 0.00043 0.00012 0.00008 0.00030 -0.00009 -0.00026 -0.00009 -0.00026 0.00039 0.00026 -0.00017 -0.00010 -0.00014 0.00012 0.00002 -0.00025 0.00105 -0.00080 0.00029 -0.00017 -0.00012 -0.00001 -0.00003 0.00005 -0.00013 0.00010 0.00003 0.00003 0.00005 -0.00008 0.00008 -0.00001 -0.00008 0.00013 0.00013 -0.00013 -0.00013 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00360 0.00222 0.00223 -0.00086 0.00261 -0.00150 -0.00049 -0.00084 0.00009 -0.00037 -0.00032 -0.00023 -0.00042 -0.00034 -0.00019 -0.00003 -0.00012 -0.00016 0.00318 -0.00237 0.00014 -0.00237 0.00013 0.00046 -0.00030 -0.00076 0.00106 0.00068 -0.00046 -0.00022 -0.00080 0.00271 -0.00192 0.00108 -0.00102 -0.00006 -0.00061 0.00031 0.00030 0.00005 0.00016 -0.00021 0.00007 0.00001 -0.00008 -0.00012 0.00011 0.00001 -0.00003 -0.00003 0.00004 0.00003 0.00000 0.00000 -0.00236 -0.00236 0.00236 0.00236 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00213 0.00113 0.00113 -0.00485 0.00444 0.00121 0.00101 0.00016 0.00064 0.00063 0.00102 0.00006 0.00054 0.00013 0.00043 0.00094 0.00033 0.00024 0.00057 0.00077 -0.00144 0.00077 -0.00144 0.00070 0.00114 -0.00053 -0.00061 -0.00065 0.00072 -0.00007 -0.00115 0.00329 -0.00214 0.00095 -0.00050 -0.00045 0.00002 -0.00025 0.00023 -0.00071 0.00048 0.00023 0.00011 0.00030 -0.00041 0.00047 -0.00007 -0.00040 0.00116 0.00117 -0.00118 -0.00117 -0.00001 0.00000 0.00093 0.00093 -0.00092 -0.00092 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00006 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00001 -0.00003 -0.00005 -0.00002 0.00000 0.00003 0.00000 -0.00003 0.00002 -0.00001 -0.00147 0.00335 0.00335 -0.00571 0.00705 -0.00029 0.00052 -0.00068 0.00073 0.00027 0.00070 -0.00016 0.00012 -0.00021 0.00025 0.00092 0.00020 0.00008 0.00374 -0.00161 -0.00131 -0.00161 -0.00131 0.00115 0.00083 -0.00128 0.00045 0.00003 0.00026 -0.00029 -0.00194 0.00600 -0.00406 0.00204 -0.00152 -0.00052 -0.00059 0.00006 0.00053 -0.00066 0.00063 0.00002 0.00018 0.00031 -0.00049 0.00035 0.00004 -0.00039 0.00114 0.00114 -0.00115 -0.00114 -0.00001 0.00000 -0.00143 -0.00143 0.00144 0.00144 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00002 -0.00004 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 3.57792 3.07717 3.07717 3.60477 3.72234 2.66894 2.63190 2.79447 2.67215 2.56407 2.06863 2.68637 2.06719 2.67483 2.07037 2.67407 2.06829 2.06878 2.07791 1.94798 1.93845 1.94798 1.93844 1.54100 1.91337 2.19338 2.17644 2.02569 2.05446 2.20304 2.07567 2.29254 1.91497 2.02975 2.10533 2.14811 2.03846 2.12837 2.11635 2.08271 2.09567 2.10481 2.10028 2.08673 2.09618 2.11403 2.08351 2.08564 -1.95515 1.18644 1.95515 -1.18645 0.00000 3.14159 -1.17735 1.96424 1.17735 -1.96425 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00001 3.14158 0.00000 -0.00002 3.14159 -0.00001 3.14159 3.14159 0.00000 0.00001 3.14159 -3.14158 0.00000 -3.14159 0.00000 0.00001 -3.14159 0.00001 -3.14158 3.14159 -0.00001 -0.00002 3.14159 3.14159 0.00001 0.00000 3.14159 -3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001672 0.000320 0.007976 0.002138 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.961496e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 2 5 5 6 6 7 8 9 9 10 10 11 11 12 7 3 4 5 7 6 9 8 10 8 13 11 14 12 15 12 16 17 1.8941 1.6266 1.6266 1.9106 1.9661 1.4125 1.3925 1.4791 1.4137 1.3567 1.0943 1.4217 1.0938 1.4156 1.0955 1.4146 1.0944 1.0947 -DE/DX = 0.0003|-DE/DX = 0.0009|-DE/DX = 0.0009|-DE/DX = -0.0017|-DE/DX = 0.0011|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-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 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 3 3 3 4 4 5 2 2 6 5 5 8 1 1 2 6 6 7 5 5 11 6 6 12 9 9 12 10 10 11 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 7 5 7 7 6 9 9 8 10 10 2 8 8 7 13 13 11 14 14 12 15 15 12 16 16 11 17 17 118.8412 111.7033 111.1398 111.7035 111.1394 88.2265 109.5804 125.7447 124.6749 116.0617 117.6968 126.2415 119.0386 131.0092 109.9522 116.1792 120.7136 123.1072 116.8288 121.9434 121.2278 119.3681 120.0369 120.5951 120.3266 119.543 120.1304 121.1049 119.3745 119.5206 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.001|-DE/DX = -0.0008|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 3 3 4 4 7 7 3 3 4 4 5 5 2 2 9 9 2 2 6 6 5 5 10 10 5 5 8 8 1 1 2 2 5 5 14 14 6 6 15 15 9 9 16 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 6 9 6 9 6 9 1 8 1 8 1 8 8 10 8 10 11 14 11 14 7 13 7 13 12 15 12 15 6 13 6 13 12 16 12 16 11 17 11 17 10 17 10 -112.087 67.9124 112.0877 -67.9129 0.0005 179.9999 -67.3752 112.6246 67.3744 -112.6257 179.9997 -0.0005 -0.0004 180.0003 -179.9998 0.0008 180.0011 -0.0002 0.0005 179.9992 0.0 180.0004 179.9993 -0.0003 -0.0016 179.9996 -180.0009 0.0003 -179.9998 -0.0002 0.0004 -180.0 -0.0009 -180.0006 180.0004 0.0007 0.0012 180.0007 180.0 -0.0006 0.0001 180.0007 -180.0002 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.0533999999999 AuxInfo=1/0/N:12,11,10,9,8,6,5,7,1,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:17BrSO1O1C3C3C3C3C3C3C3C3HHHHH/rB:;s2;s2;s2;s5;s1s2;s6s7;s5;s6;s9;s10s11;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.066913 0.000000 3.567087 1.447815 0.000000 3.566945 1.447815 2.543400 0.000000 4.293636 1.743888 2.581468 2.581468 0.000000 4.122805 2.575849 3.475204 3.475277 1.393211 0.000000 1.832366 1.735726 2.627793 2.627793 2.510874 2.328573 0.000000 2.870490 2.566208 3.484974 3.485120 2.374726 1.459309 1.339263 0.000000 5.624049 2.789868 3.305442 3.305519 1.378977 2.446720 3.875995 3.692222 0.000000 5.396665 3.898808 4.698799 4.698799 2.395638 1.385024 3.662119 2.558401 2.837956 0.000000 6.607949 4.031798 4.565840 4.565784 2.361620 2.785885 4.785599 4.232297 1.393974 2.442816 0.000000 6.513024 4.463626 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0.15283 0.49154 -0.73770 0.40909 0.15166 -0.79318 0.08608 -0.00040 -0.73033 -0.00064 0.09189 -1.37786 -0.00114 -2.37208 -0.41042 -0.69133 0.00067 0.05591 1.08043 -0.00152 -0.75652 0.00037 -0.18133 0.11390 0.11701 -0.00013 -0.31576 0.00007 0.28353 2.15582 -0.00072 1.48655 -0.05414 1.39187 1.35891 -2.25634 0.39548 -0.00090 -0.70774 0.74978 0.33772 -0.00040 -0.16676 0.46117 -0.18046 0.64270 -0.95701 0.55941 -0.01662 0.44017 -0.48341 -0.08312 -2.90817 -0.48222 2.44700 1.99325 0.58810 -2.56852 -0.00462 -0.52341 -0.05643 -0.00013 0.03061 -0.23823 -0.24343 -0.04942 -0.01705 -0.11653 0.08380 0.04709 -0.06685 -0.02209 -0.01910 -0.00002 0.02347 -0.02851 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21486 0.81624 0.93575 1.36931 1.36255 0.13465 0.47260 0.50605 0.01227 0.02303 0.01412 0.74089 1.22757 0.97504 1.00567 1.13772 0.44483 1.80055 1.80011 1.80086 0.20824 0.20811 0.20684 0.76042 0.75187 0.76633 0.50976 0.45089 0.21075 1.13257 0.85903 0.95937 1.02253 1.23421 1.17113 0.99432 0.46642 0.41348 0.28523 1.13257 0.85903 0.95937 1.02254 1.23421 1.17114 0.99431 0.46642 0.41348 0.28523 1.17416 0.81368 0.74796 0.52864 0.89456 0.94600 0.85531 0.00538 -0.03742 0.23329 1.17427 0.81388 0.75928 0.37067 0.93305 0.91714 0.79730 -0.15063 -0.27859 0.21491 1.17426 0.81390 0.74640 0.71104 0.86616 0.90235 0.89179 -0.08639 0.12193 0.28413 1.17434 0.81397 0.75694 0.49432 0.90776 0.96521 0.76177 -0.04853 0.14782 0.19250 1.17434 0.81404 0.75709 0.52226 0.91924 0.96959 0.74959 -0.04305 0.18969 0.19807 1.17434 0.81402 0.75430 0.53584 0.92151 0.95530 0.76045 0.04243 0.19851 0.23164 1.17439 0.81413 0.75900 0.51675 0.93733 0.92903 0.75191 0.07960 0.02255 0.23340 1.17441 0.81412 0.75945 0.51887 0.94807 0.92111 0.74391 0.13010 -0.02270 0.22981 0.51241 0.19685 0.51522 0.20542 0.51816 0.22221 0.51747 0.23270 0.51804 0.23809 4.3242 4.3431 0.0002 6.1287 -76.4934 -80.8848 -95.5383 -8.4933 -0.0002 0.0000 7.8121 3.4207 -11.2328 -8.4933 -0.0002 0.0000 136.6705 7.8920 0.0075 61.1837 12.1548 -0.0027 45.7979 6.4859 0.0048 -0.0009 -2136.7448 -740.9184 -224.6261 32.4263 -0.0134 56.8910 0.0080 -0.0142 0.0059 -517.1523 -482.2207 -195.8112 -0.0048 -0.0051 10.7971 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.0533999999999 AuxInfo=1/0/N:12,11,10,9,8,6,5,7,1,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:17BrSO1O1C3C3C3C3C3C3C3C3HHHHH/rB:;s2;s2;s2;s5;s1s2;s6s7;s5;s6;s9;s10s11;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.326904 0.000000 3.894408 1.626592 0.000000 3.894392 1.626592 2.800747 0.000000 4.549980 1.910585 2.931659 2.931661 0.000000 4.263339 2.730258 3.805337 3.805344 1.412498 0.000000 1.894131 1.966050 2.969479 2.969473 2.698738 2.408145 0.000000 2.966626 2.743429 3.809276 3.809279 2.453320 1.479132 1.356707 0.000000 5.910325 2.949166 3.651845 3.651852 1.392462 2.484363 4.083286 3.777367 0.000000 5.530798 4.081254 5.058992 5.058996 2.418628 1.413657 3.747901 2.580426 2.863735 0.000000 6.871083 4.227564 4.944760 4.944780 2.397276 2.839705 4.981071 4.312670 1.421651 2.464504 0.000000 6.705680 4.662698 5.516985 5.517002 2.764449 2.442344 4.841569 3.844834 2.460276 1.415569 1.414573 0.000000 3.238156 3.812573 4.802165 4.802167 3.457005 2.244711 2.158701 1.094299 4.704462 2.880689 5.020436 4.279283 0.000000 6.386983 3.149440 3.592717 3.592730 2.178804 3.473745 4.682130 4.630859 1.093849 3.957540 2.197732 3.457769 5.628717 0.000000 5.771442 4.905280 5.886048 5.886051 3.419387 2.179171 4.172291 2.846975 3.959190 1.095460 3.457082 2.186865 2.713917 5.053000 0.000000 7.921593 5.123428 5.716004 5.716028 3.394592 3.934051 6.039329 5.406689 2.180150 3.453048 1.094383 2.180109 6.104623 2.528418 4.357322 0.000000 7.671098 5.756109 6.580916 6.580934 3.859142 3.432020 5.839005 4.744607 3.448141 2.173123 2.173811 1.094709 5.010307 4.359538 2.510119 2.503332 0.000000 1.2161550 0.3694272 0.3047950 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= 138 138 138 138 138 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3655 NPrTT= 18206 LenC2= 3470 LenP2D= 12056. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 7.89D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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= 138 138 138 138 138 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -868.330751654937 -868.213230039772 0.117521615165 -868.647729899507 -0.434499859736 -868.624440968337 0.023288931170 -868.752790440360 -0.128349472023 -868.789173944562 -0.036383504202 -868.791506587364 -0.002332642802 -868.791954923606 -0.000448336242 -868.791969957055 -0.000015033449 -868.791972115275 -0.000002158220 -868.791972557297 -0.000000442023 -868.791972577646 -0.000000020349 -868.791972580031 -0.000000002385 -868.791972580277 -0.000000000246 -868.791972580319 -0.000000000042 -868.791972580342 -0.000000000023 -868.791972580329 0.000000000013 -868.791972580 17 8.587850862613e+02 -3.581961539272e+03 1.082622377233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=48791738. IVT= 78493 IEndB= 78493 NGot= 2818572288 MDV= 2771152481 LenX= 2771152481 LenY= 2771132719 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.70126648e+00 1.70872330e+00 6.34755173e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.034242504 0.008561364 -0.000002036 0.066799624 0.079324275 -0.000003691 -0.051008662 -0.089042288 0.164431902 -0.051007222 -0.089041787 -0.164431030 0.041424543 0.008105432 0.000016547 -0.001442363 0.006617727 -0.000002424 -0.018988136 0.054389752 0.000008908 0.010418528 0.010850130 -0.000009049 -0.005368872 -0.007397019 -0.000015399 0.011391177 0.010454117 -0.000006107 0.017234154 0.001939922 0.000006077 0.008352709 -0.001140928 0.000009143 -0.001788253 0.008395448 0.000000383 -0.001530718 -0.007656917 -0.000000033 0.000072727 0.006908754 0.000002090 0.004680813 -0.003171893 -0.000002046 0.005002456 0.001903911 -0.000003235 0.164431902 0.042805181 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -868.877729662200 -868.878000654062 -0.000270991862 -868.877923774242 0.000076879820 -868.878013795858 -0.000090021616 -868.878016152656 -0.000002356799 -868.878016526402 -0.000000373745 -868.878016584759 -0.000000058357 -868.878016588693 -0.000000003934 -868.878016590601 -0.000000001909 -868.878016591015 -0.000000000414 -868.878016591025 -0.000000000010 -868.878016591015 0.000000000010 -868.878016591 12 8.567962836385e+02 -3.493614022694e+03 1.040091094587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=48791738. IVT= 78493 IEndB= 78493 NGot= 2818572288 MDV= 2771152481 LenX= 2771152481 LenY= 2771132719 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.302130 -18.773236 -18.773234 -10.004980 -9.973063 -9.970711 -9.967240 -9.955662 -9.951495 -9.948407 -9.947898 -7.894200 -5.913796 -5.912635 -5.911052 -0.977622 -0.883403 -0.842870 -0.811349 -0.768358 -0.730375 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2.500287 2.041826 2.313517 2.652732 2.694577 2.541915 2.573429 2.297565 2.597681 2.577478 2.902517 2.708237 2.829417 3.075048 2.938437 3.005022 2.999292 3.274605 2.615164 2.937756 2.770096 2.721174 2.817813 4.947631 3.308555 4.432634 13.882725 13.888780 13.792681 25.987924 7.262862 57.403169 57.395252 57.408744 57.405177 57.401936 57.399678 57.390979 57.385651 105.858865 105.856755 495.474225 8.567962836385D+02 PT464.800S 2017-07-12T14:44:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br S O O C C C C C C C C H H H H H 0.138572 0.993555 -0.538282 -0.538283 -0.161565 0.448706 -0.425575 -0.166103 -0.250855 -0.388336 -0.218096 -0.217162 0.290737 0.279363 0.259626 0.249828 0.243869 0.00000 -9.97071 -9.96724 -9.95566 -9.95149 -9.94841 -9.94790 -7.89420 -5.91380 -5.91264 -5.91105 -0.97762 -0.88340 -0.84287 -0.81135 -0.76836 -0.73037 -0.69341 -0.66539 -0.59169 -0.56975 -0.54899 -0.49551 -0.46896 -0.45954 -0.43386 -0.42800 -0.42097 -0.41637 -0.40060 -0.37747 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-0.00004 0.13111 -2.07974 0.00001 1.17104 0.27505 1.95069 0.37459 2.00665 -0.52744 -0.00006 -0.13678 1.20101 0.00003 0.99085 0.00001 0.01109 0.42257 0.52774 -0.90107 -0.32538 0.57302 0.48777 -0.31110 -0.82036 2.62424 -0.65576 2.41424 1.80085 0.16481 -0.00009 2.63363 -0.81953 0.00001 -0.04925 0.00820 -0.19460 -0.21674 -0.05257 0.00466 -0.11587 0.07164 0.03936 -0.06931 -0.01985 -0.02834 0.00000 0.01428 -0.01714 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21753 0.80671 0.93476 1.34569 1.36568 0.15594 0.47548 0.51741 0.01086 0.02056 0.01487 0.74104 1.22735 0.97824 1.00482 1.11961 0.67926 1.79763 1.79701 1.79661 0.20960 0.20950 0.20779 0.70295 0.69573 0.70900 0.53127 0.49412 0.26743 1.13290 0.85888 0.98281 1.01955 1.20266 1.13813 0.90692 0.48969 0.44948 0.32537 1.13290 0.85888 0.98281 1.01955 1.20265 1.13813 0.90693 0.48968 0.44948 0.32537 1.17441 0.81371 0.74231 0.65110 0.81746 0.91786 0.84116 0.01386 -0.04292 0.24217 1.17435 0.81395 0.75993 0.39548 0.91844 0.90362 0.79034 -0.13608 -0.34238 0.21687 1.17463 0.81388 0.74031 0.82170 0.83406 0.80544 0.84397 -0.05483 0.13305 0.28586 1.17437 0.81404 0.75679 0.48873 0.89615 0.94998 0.77240 -0.07267 0.14138 0.21016 1.17439 0.81408 0.75740 0.54875 0.90305 0.96322 0.74709 -0.03481 0.17056 0.20920 1.17439 0.81406 0.75457 0.55212 0.90503 0.94696 0.75746 0.03941 0.19342 0.23748 1.17443 0.81417 0.75898 0.53242 0.92483 0.92225 0.74970 0.08952 0.01833 0.23720 1.17443 0.81415 0.75916 0.52485 0.94164 0.91611 0.74151 0.12286 -0.01832 0.23155 0.50567 0.21113 0.50933 0.21623 0.51305 0.23416 0.51309 0.23888 0.51399 0.24458 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br S O O C C C C C C C C H H H H H 0.134497 0.831026 -0.506373 -0.506373 -0.171126 0.505471 -0.398073 -0.131325 -0.252945 -0.374908 -0.221806 -0.207944 0.283191 0.274443 0.252789 0.248030 0.241425 0.00000 2.04955859e+00 1.86216012e+00 -3.45981171e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2095 4.7331 -0.0001 7.0385 -77.3631 -81.9217 -96.5074 -10.5050 -0.0003 0.0003 7.9010 3.3424 -11.2434 -10.5050 -0.0003 0.0003 155.4807 11.9083 -0.0063 69.5928 19.1321 -0.0015 50.8082 6.5205 -0.0024 -0.0004 -2307.2035 -880.2841 -250.5323 15.5748 0.0167 56.7909 -0.0011 0.0283 -0.0009 -572.5425 -526.7774 -226.4522 -0.0001 0.0077 12.5668 0 -868.8780166 4.09E-9 6.405E-4 5.8741892,2.4849738,-8.3591629,-7.8101846,-0.0002516,0.0002241 C01 [X(C8H5Br1O2S1)] 2.0495586 1.8621601 -0.0000346 @ -0.000350860 -0.000281005 0.000000040 0.002702639 -0.000238828 -0.000000310 -0.000246566 -0.000187776 0.000923985 -0.000246609 -0.000188120 -0.000924204 -0.002189360 -0.000412023 0.000000592 0.000153851 0.000166031 -0.000001684 -0.001042041 0.001832632 0.000000565 0.000617289 -0.000974709 -0.000000577 0.000337106 -0.000164905 0.000001787 0.000211804 0.000232683 0.000002322 -0.000128819 -0.000379528 -0.000000657 -0.000059608 0.000311943 -0.000001390 0.000016312 0.000301300 0.000000081 -0.000054922 -0.000144075 -0.000000586 0.000050360 0.000142975 -0.000000175 0.000139409 -0.000019384 0.000000029 0.000090015 0.000002790 0.000000183 240.0533999999999 AuxInfo=1/0/N:12,11,10,9,8,6,5,7,1,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:17BrSO1O1C3C3C3C3C3C3C3C3HHHHH/rB:;s2;s2;s2;s5;s1s2;s6s7;s5;s6;s9;s10s11;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000138468 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8H5BrO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.0533999999999 0 1 AuxInfo=1/0/N:12,11,10,9,8,6,5,7,1,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:17BrSO1O1C3C3C3C3C3C3C3C3HHHHH/rB:;s2;s2;s2;s5;s1s2;s6s7;s5;s6;s9;s10s11;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31409.inp" -scrdir="/scratch/" chk=000138468-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 000138468 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 32 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.002747 0.000645 0.020497 0.006424 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.403347e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 727.8486178925 139 315 139 46 46 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.0533999999999 AuxInfo=1/0/N:12,11,10,9,8,6,5,7,1,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:17BrSO1O1C3C3C3C3C3C3C3C3HHHHH/rB:;s2;s2;s2;s5;s1s2;s6s7;s5;s6;s9;s10s11;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.326904 0.000000 3.894408 1.626592 0.000000 3.894393 1.626592 2.800747 0.000000 4.549981 1.910585 2.931658 2.931661 0.000000 4.263339 2.730257 3.805336 3.805344 1.412498 0.000000 1.894131 1.966050 2.969479 2.969474 2.698739 2.408144 0.000000 2.966626 2.743429 3.809276 3.809280 2.453321 1.479132 1.356708 0.000000 5.910325 2.949167 3.651844 3.651852 1.392462 2.484362 4.083286 3.777367 0.000000 5.530799 4.081255 5.058992 5.058997 2.418628 1.413658 3.747902 2.580427 2.863735 0.000000 6.871083 4.227563 4.944760 4.944779 2.397276 2.839705 4.981071 4.312670 1.421651 2.464505 0.000000 6.705680 4.662698 5.516985 5.517002 2.764448 2.442344 4.841569 3.844834 2.460275 1.415569 1.414573 0.000000 3.238156 3.812573 4.802164 4.802167 3.457005 2.244711 2.158701 1.094298 4.704461 2.880689 5.020435 4.279283 0.000000 6.386984 3.149440 3.592717 3.592729 2.178804 3.473745 4.682131 4.630860 1.093849 3.957541 2.197732 3.457769 5.628717 0.000000 5.771443 4.905281 5.886048 5.886051 3.419388 2.179172 4.172291 2.846974 3.959190 1.095459 3.457082 2.186865 2.713916 5.053001 0.000000 7.921594 5.123428 5.716004 5.716028 3.394591 3.934052 6.039330 5.406689 2.180150 3.453049 1.094384 2.180109 6.104623 2.528418 4.357323 0.000000 7.671099 5.756109 6.580916 6.580934 3.859142 3.432020 5.839005 4.744606 3.448141 2.173123 2.173812 1.094709 5.010307 4.359538 2.510119 2.503332 0.000000 C8H5BrO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.0533999999999 AuxInfo=1/0/N:12,11,10,9,8,6,5,7,1,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:17BrSO1O1C3C3C3C3C3C3C3C3HHHHH/rB:;s2;s2;s2;s5;s1s2;s6s7;s5;s6;s9;s10s11;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 1.2161549 0.3694271 0.3047950 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= 3655 NPrTT= 18206 LenC2= 3470 LenP2D= 12056. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 7.89D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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= 138 138 138 138 138 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -868.363529343786 -866.866504096701 1.497025247085 -868.083483290686 -1.216979193985 -868.653572147454 -0.570088856768 -868.816737658166 -0.163165510712 -868.867240995884 -0.050503337718 -868.874541266688 -0.007300270805 -868.877633110695 -0.003091844006 -868.878010070697 -0.000376960002 -868.878036183727 -0.000026113030 -868.878039445036 -0.000003261308 -868.878039681274 -0.000000236238 -868.878039716544 -0.000000035270 -868.878039750791 -0.000000034248 -868.878039751672 -0.000000000881 -868.878039751809 -0.000000000137 -868.878039751797 0.000000000013 -868.878039751804 -0.000000000007 -868.878039752 18 8.567962545168e+02 -3.493614081520e+03 1.040091169359e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=48791962. IVT= 78717 IEndB= 78717 NGot= 2818572288 MDV= 2771152257 LenX= 2771152257 LenY= 2771132495 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 2818571975 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=48718649. 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 52 vectors produced by pass 0 Test12= 7.92D-15 1.85D-09 XBig12= 6.06D+02 1.41D+01. AX will form 52 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.92D-15 1.85D-09 XBig12= 2.44D+02 4.02D+00. 51 vectors produced by pass 2 Test12= 7.92D-15 1.85D-09 XBig12= 1.17D+00 2.34D-01. 51 vectors produced by pass 3 Test12= 7.92D-15 1.85D-09 XBig12= 2.46D-03 9.42D-03. 48 vectors produced by pass 4 Test12= 7.92D-15 1.85D-09 XBig12= 1.49D-06 1.70D-04. 13 vectors produced by pass 5 Test12= 7.92D-15 1.85D-09 XBig12= 1.97D-10 1.87D-06. 3 vectors produced by pass 6 Test12= 7.92D-15 1.85D-09 XBig12= 1.19D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 269 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.297 7.746 129.244 -0.001 0.000 67.608 426.927 27.579 303.739 0.004 0.001 178.553 (Enter /mnt/data/applications/G09/g09/l716.exe) PT462.800S 2017-07-12T14:45:38.000+02:00 -88.30213 -18.77323 -18.77323 -10.00498 -9.97307 -9.97071 -9.96723 -9.95566 -9.95150 -9.94840 -9.94790 -7.89420 -5.91380 -5.91264 -5.91105 -0.97762 -0.88340 -0.84287 -0.81134 -0.76836 -0.73037 -0.69341 -0.66539 -0.59169 -0.56974 -0.54898 -0.49551 -0.46896 -0.45953 -0.43386 -0.42800 -0.42097 -0.41637 -0.40059 -0.37746 -0.36366 -0.35253 -0.34191 -0.29681 -0.29327 -0.27682 -0.25495 -0.24834 -0.24546 -0.23918 -0.23565 -0.12186 -0.09905 -0.08395 -0.06641 -0.05199 -0.03738 0.00002 0.02964 0.04599 0.05239 0.05549 0.07795 0.08489 0.10051 0.10444 0.11239 0.12609 0.16379 0.18924 0.19354 0.21599 0.23279 0.24097 0.26385 0.27837 0.28176 0.30216 0.31591 0.32029 0.32965 0.33020 0.34411 0.35241 0.35490 0.36558 0.37907 0.39334 0.39514 0.40636 0.42253 0.42639 0.43198 0.44686 0.46776 0.47489 0.49799 0.51755 0.53222 0.55494 0.57707 0.58327 0.62675 0.64274 0.64947 0.69059 0.69496 0.70082 0.72028 0.73301 0.76747 0.84363 0.86324 0.86947 0.89553 0.93320 0.94420 0.95465 0.98939 1.03810 1.09509 1.12868 1.17306 1.25327 1.27779 1.31114 1.41390 1.44926 5.05139 5.09139 5.13650 7.35336 7.94754 22.23200 22.41206 22.49197 22.53577 22.60368 22.64775 22.67951 22.74481 41.39098 41.42062 191.69531 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br S O O C C C C C C C C H H H H H 0.134544 0.831103 -0.506375 -0.506375 -0.171258 0.505564 -0.398146 -0.131388 -0.252914 -0.374901 -0.221750 -0.207977 0.283204 0.274433 0.252787 0.248023 0.241428 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br S O O C C C C C C C C 0.134544 0.831103 -0.506375 -0.506375 -0.171258 0.505564 -0.398146 0.151816 0.021519 -0.122114 0.026273 0.033450 0.00000 -1.62219129e+00 -2.24432621e+00 -3.47217612e-05 2.09296924e+02 7.74593873e+00 1.29243818e+02 -1.23502634e-03 -3.59506034e-04 6.76076581e+01 -17.1759 -2.6697 0.0012 0.0019 0.0027 2.8280 65.8865 94.2653 103.1760 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.8329 94.2561 103.1489 113.3200 171.7971 234.3031 254.5972 291.0689 293.9200 413.4370 415.7993 432.1704 466.1461 476.4252 537.0226 569.0461 651.8102 722.6765 764.9884 798.3128 818.8325 857.4106 864.3967 891.6104 942.7583 953.5342 996.1863 1000.0553 1020.9029 1117.0176 1174.7518 1188.3563 1237.9963 1284.7846 1394.7264 1432.3188 1450.9371 1564.7608 1587.1494 1618.5775 3140.6624 3153.0319 3162.9225 3165.3942 3179.1023 6.2392 9.1450 8.9183 16.7428 8.9388 4.7994 12.0976 10.5154 5.5196 3.7805 6.4816 14.1862 10.5182 4.5925 3.2490 7.3286 7.1086 3.6222 1.2342 7.6094 18.0735 1.3288 5.3114 1.5109 14.2207 1.4181 1.3529 7.4036 2.0933 1.5530 1.0734 1.2425 2.4918 1.5801 6.7947 2.4627 2.5218 6.6185 7.5930 7.5089 1.0878 1.0900 1.0943 1.0946 1.1004 0.0159 0.0479 0.0559 0.1267 0.1554 0.1552 0.4620 0.5249 0.2809 0.3807 0.6602 1.5611 1.3466 0.6142 0.5521 1.3982 1.7794 1.1146 0.4256 2.8572 7.1398 0.5756 2.3382 0.7077 7.4468 0.7597 0.7911 4.3625 1.2855 1.1417 0.8728 1.0338 2.2501 1.5367 7.7875 2.9767 3.1279 9.5479 11.2693 11.5903 6.3215 6.3847 6.4503 6.4621 6.5528 1.3170 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