Gaussian 09 GINC-KIMIK2122 CBGUSER 000131860 EM64L-G09RevD.01 15-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 363.95189999999985 0 1 AuxInfo=1/0/N:16,13,14,8,18,11,10,17,12,9,15,2,1,7,4,5,6,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,17.2,18.1/rA:28BrBrO1NNN2N2CC3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;;s4;s4s5;s8;s5s6;s1s9;s10;s7s10;s3s6s12;s11;s2s13;s7s17;s8;s8;s4;s5;s13;s14;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30532.inp" -scrdir="/scratch/" chk=000131860.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 000131860 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 79 79 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 12 13 13 14 16 16 16 17 18 12 17 15 8 9 21 9 11 22 11 15 14 18 10 19 20 12 13 14 16 15 17 23 24 25 26 27 18 28 1.8752 1.8827 1.2284 1.4294 1.3719 1.015 1.3806 1.3703 1.0128 1.2996 1.3848 1.352 1.3519 1.5056 1.0982 1.0982 1.3542 1.3812 1.3763 1.5059 1.5139 1.3904 1.0869 1.0852 1.0937 1.0934 1.0937 1.3857 1.0859 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 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 8 8 9 9 9 11 11 14 4 4 4 10 10 19 4 4 5 8 8 13 5 5 6 1 1 9 10 10 17 7 7 10 3 3 6 11 11 11 25 25 26 2 2 13 7 7 17 4 4 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 9 21 21 11 22 22 15 18 10 19 20 19 20 20 5 12 12 13 14 14 6 16 16 9 15 15 17 23 23 10 24 24 6 12 12 25 26 27 26 27 27 13 18 18 17 28 28 122.2214 120.2608 117.5175 121.9177 117.6995 120.3822 119.0586 116.3645 111.879 110.6423 110.7684 108.5692 108.3466 106.4451 120.205 122.3775 117.4175 120.3905 120.4089 119.2006 124.1196 117.4554 118.4237 123.4813 116.8003 119.7184 119.0992 120.4112 120.4895 123.391 114.7459 121.8629 122.1286 120.1032 117.7682 109.2917 110.7887 109.4746 109.1207 109.0325 109.1059 121.0809 121.023 117.8961 124.0486 114.3926 121.5588 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|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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 9 9 9 21 21 21 8 8 21 21 11 11 22 22 9 9 22 22 15 15 11 11 18 18 14 14 4 4 19 19 20 20 4 4 5 5 8 8 14 14 8 8 13 13 5 5 5 6 6 6 1 1 9 9 10 10 23 23 2 2 13 13 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 15 15 14 14 18 18 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 10 19 20 10 19 20 5 12 5 12 4 12 4 12 6 16 6 16 5 16 3 12 10 24 17 28 13 14 13 14 13 14 1 15 1 15 17 23 17 23 7 24 7 24 25 26 27 25 26 27 3 6 3 6 2 18 2 18 7 28 7 28 -178.527 60.2755 -57.5257 1.6544 -119.5431 122.6557 -0.0184 -179.9997 179.8049 -0.1764 -179.9882 -0.0059 -0.2685 179.7137 0.0619 179.6464 -179.6504 -0.0659 -0.1117 -179.6925 -179.9347 0.104 -0.0035 179.8645 -0.0047 -179.9654 89.9955 -89.9037 -147.6156 32.4852 -32.399 147.7018 -0.0271 179.987 179.991 0.0052 -179.9164 -0.0712 -0.0161 179.8292 179.9143 0.0555 0.014 -179.8449 -62.943 176.7854 56.4141 116.6659 -3.6057 -123.9771 -0.0024 179.9597 179.9844 -0.0535 179.8955 0.0084 0.0504 -179.8367 -179.8849 0.073 0.0021 179.9601 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|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-06 148 168 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 28 28 28 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= 8001 NPrTT= 40281 LenC2= 7122 LenP2D= 23375. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 202 RedAO= T EigKep= 1.37D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00071 0.00545 0.01086 0.01419 0.01630 0.01662 0.01749 0.02012 0.02091 0.02174 0.02262 0.02270 0.02277 0.02304 0.02318 0.02348 0.02379 0.02494 0.02555 0.05413 0.06519 0.06899 0.07117 0.07376 0.09487 0.13498 0.14640 0.15650 0.15960 0.15977 0.15999 0.16009 0.16052 0.16101 0.16630 0.18933 0.20650 0.21071 0.22156 0.22624 0.23316 0.23489 0.23613 0.23799 0.24893 0.25043 0.25085 0.25184 0.27825 0.29709 0.32018 0.32344 0.32887 0.33888 0.34006 0.34387 0.34420 0.34492 0.35208 0.35319 0.35388 0.38097 0.39832 0.44262 0.45142 0.45632 0.45956 0.47100 0.47439 0.49065 0.49581 0.52577 0.53614 0.54328 0.57271 0.66044 0.89792 RFO step: Lambda=-2.72848685D-08. 1 2 3 0.00185208 0.00000161 0.00000000 0.00000126 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.68944 3.69393 2.38187 2.77625 2.61274 1.93458 2.64766 2.66314 1.92927 2.48186 2.74595 2.57921 2.57406 2.87762 2.09991 2.10004 2.63942 2.68122 2.67458 2.85628 2.76946 2.66017 2.06858 2.07229 2.09103 2.07592 2.09064 2.67506 2.06812 2.19742 2.06580 2.01097 2.10424 2.10052 2.07797 2.11552 2.06432 1.93968 1.95275 1.90701 1.90124 1.88827 1.87263 2.06782 2.17013 2.04522 2.11413 2.10932 2.05950 2.14916 2.01742 2.11661 2.06666 2.06784 2.14869 2.06589 2.10441 2.11288 2.15631 2.01859 2.10827 2.09975 2.18000 2.00344 1.94747 1.88918 1.94766 1.89463 1.88737 1.89631 2.09829 2.08832 2.09657 2.12374 2.04163 2.11781 -2.81406 1.33954 -0.73160 0.47866 -1.65093 2.56112 0.02517 -3.12157 3.01980 -0.12694 3.12494 -0.01188 -0.04927 3.09709 0.00822 -3.13518 -3.10117 0.03861 0.00482 -3.13486 3.13200 -0.01256 -0.00650 3.13198 -0.00103 -3.13883 0.87080 -2.29458 3.03005 -0.13533 -1.22283 1.89498 0.00667 -3.13318 -3.14001 0.00333 3.11401 -0.03040 -0.00446 3.13432 -3.10924 0.03562 0.00930 -3.12903 -1.06433 3.13519 1.04935 2.07549 -0.00818 -2.09402 0.00709 -3.13137 -3.13624 0.00848 -3.14131 -0.00247 0.00311 -3.14124 -3.13885 -0.00122 0.00547 -3.14008 0.00001 0.00001 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00005 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00007 0.00001 -0.00002 -0.00016 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00012 -0.00013 0.00008 0.00003 0.00001 0.00003 -0.00002 -0.00017 0.00015 0.00001 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00010 -0.00001 0.00000 0.00005 -0.00011 0.00001 0.00002 -0.00002 -0.00004 0.00000 0.00008 0.00012 0.00005 -0.00010 -0.00008 -0.00008 0.00007 -0.00004 -0.00003 0.00020 -0.00020 -0.00001 0.00002 0.00000 -0.00001 -0.00006 0.00000 0.00006 -0.00002 0.00006 -0.00004 0.00001 0.00005 -0.00006 -0.00002 0.00005 -0.00003 -0.00008 0.00005 0.00005 -0.00008 0.00001 0.00005 -0.00006 0.00001 0.00005 -0.00003 0.00002 0.00002 -0.00019 -0.00020 -0.00020 0.00034 0.00033 0.00032 -0.00006 -0.00010 -0.00056 -0.00060 -0.00038 -0.00034 -0.00006 -0.00002 0.00043 0.00039 0.00011 0.00007 0.00022 0.00026 -0.00071 -0.00086 -0.00003 -0.00012 -0.00013 -0.00011 -0.00230 -0.00240 -0.00216 -0.00226 -0.00236 -0.00246 -0.00001 -0.00033 -0.00006 -0.00037 -0.00013 -0.00010 -0.00003 0.00000 0.00021 0.00030 0.00012 0.00021 -0.00145 -0.00134 -0.00146 -0.00149 -0.00138 -0.00151 0.00048 0.00063 0.00080 0.00095 -0.00013 -0.00012 -0.00016 -0.00016 0.00022 0.00019 0.00021 0.00019 0.00000 0.00002 0.00003 0.00004 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00007 -0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00000 -0.00006 0.00000 0.00009 -0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00004 -0.00010 -0.00001 0.00007 0.00003 0.00005 -0.00005 0.00005 0.00000 -0.00004 0.00006 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00005 -0.00003 0.00000 0.00004 -0.00005 0.00004 0.00001 -0.00002 -0.00003 0.00005 -0.00074 -0.00074 -0.00073 -0.00101 -0.00100 -0.00100 0.00003 0.00001 0.00028 0.00026 -0.00007 -0.00005 -0.00001 0.00001 0.00011 -0.00015 0.00006 -0.00020 -0.00005 0.00022 -0.00003 -0.00005 -0.00008 -0.00009 0.00016 -0.00008 0.00040 0.00042 0.00030 0.00031 0.00041 0.00043 0.00010 -0.00004 0.00008 -0.00006 0.00006 0.00010 0.00004 0.00009 -0.00004 -0.00003 -0.00002 -0.00001 -0.00086 -0.00078 -0.00084 -0.00111 -0.00104 -0.00109 -0.00006 -0.00003 0.00009 0.00011 -0.00001 0.00003 -0.00005 -0.00001 -0.00009 0.00015 -0.00014 0.00011 0.00008 0.00003 0.00001 -0.00012 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00016 0.00011 0.00003 0.00001 0.00003 -0.00002 -0.00015 0.00015 -0.00001 -0.00005 0.00009 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00014 -0.00002 -0.00006 0.00005 -0.00003 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00004 0.00002 0.00005 -0.00003 -0.00005 -0.00004 0.00002 0.00002 -0.00003 0.00016 -0.00014 -0.00003 0.00002 0.00001 -0.00003 -0.00008 0.00003 0.00005 -0.00002 0.00007 -0.00005 0.00002 0.00007 -0.00009 -0.00003 0.00006 -0.00002 -0.00011 0.00002 0.00009 -0.00011 0.00001 0.00009 -0.00011 0.00004 0.00006 -0.00006 -0.00001 0.00007 -0.00093 -0.00093 -0.00093 -0.00067 -0.00068 -0.00068 -0.00003 -0.00010 -0.00028 -0.00034 -0.00045 -0.00039 -0.00007 -0.00001 0.00054 0.00024 0.00017 -0.00013 0.00017 0.00049 -0.00074 -0.00092 -0.00011 -0.00021 0.00003 -0.00019 -0.00190 -0.00199 -0.00187 -0.00195 -0.00196 -0.00204 0.00009 -0.00037 0.00003 -0.00044 -0.00007 0.00001 0.00001 0.00009 0.00017 0.00027 0.00009 0.00020 -0.00230 -0.00212 -0.00230 -0.00260 -0.00242 -0.00260 0.00042 0.00060 0.00088 0.00106 -0.00014 -0.00009 -0.00021 -0.00017 0.00012 0.00034 0.00008 0.00030 3.68952 3.69395 2.38188 2.77613 2.61275 1.93460 2.64767 2.66313 1.92927 2.48187 2.74600 2.57905 2.57417 2.87764 2.09992 2.10006 2.63940 2.68107 2.67473 2.85626 2.76941 2.66026 2.06858 2.07230 2.09104 2.07592 2.09063 2.67492 2.06810 2.19736 2.06585 2.01094 2.10424 2.10052 2.07798 2.11550 2.06433 1.93972 1.95277 1.90705 1.90121 1.88821 1.87259 2.06784 2.17015 2.04518 2.11429 2.10918 2.05948 2.14917 2.01743 2.11658 2.06658 2.06787 2.14874 2.06588 2.10448 2.11283 2.15634 2.01866 2.10818 2.09971 2.18006 2.00341 1.94736 1.88920 1.94775 1.89452 1.88738 1.89640 2.09818 2.08837 2.09663 2.12368 2.04162 2.11788 -2.81499 1.33861 -0.73253 0.47799 -1.65160 2.56044 0.02514 -3.12166 3.01952 -0.12728 3.12449 -0.01226 -0.04935 3.09708 0.00876 -3.13495 -3.10100 0.03848 0.00499 -3.13437 3.13126 -0.01348 -0.00662 3.13177 -0.00101 -3.13902 0.86889 -2.29656 3.02818 -0.13728 -1.22479 1.89294 0.00676 -3.13356 -3.13998 0.00289 3.11394 -0.03039 -0.00445 3.13441 -3.10907 0.03589 0.00939 -3.12883 -1.06664 3.13307 1.04704 2.07289 -0.01059 -2.09662 0.00751 -3.13077 -3.13536 0.00954 -3.14145 -0.00256 0.00289 -3.14140 -3.13873 -0.00088 0.00555 -3.13978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.007977 0.001852 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.999357e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 12 13 13 14 16 16 16 17 18 12 17 15 8 9 21 9 11 22 11 15 14 18 10 19 20 12 13 14 16 15 17 23 24 25 26 27 18 28 1.9524 1.9547 1.2604 1.4691 1.3826 1.0237 1.4011 1.4093 1.0209 1.3133 1.4531 1.3649 1.3621 1.5228 1.1112 1.1113 1.3967 1.4188 1.4153 1.5115 1.4655 1.4077 1.0946 1.0966 1.1065 1.0985 1.1063 1.4156 1.0944 -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 = -0.0001|-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 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 8 8 9 9 9 11 11 14 4 4 4 10 10 19 4 4 5 8 8 13 5 5 6 1 1 9 10 10 17 7 7 10 3 3 6 11 11 11 25 25 26 2 2 13 7 7 17 4 4 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 9 21 21 11 22 22 15 18 10 19 20 19 20 20 5 12 12 13 14 14 6 16 16 9 15 15 17 23 23 10 24 24 6 12 12 25 26 27 26 27 27 13 18 18 17 28 28 125.9027 118.3618 115.2199 120.5641 120.3511 119.0589 121.2106 118.2766 111.1356 111.8841 109.2633 108.933 108.1898 107.2935 118.4776 124.3394 117.1824 121.1306 120.8551 118.0008 123.1375 115.5897 121.2727 118.4108 118.4783 123.1109 118.3669 120.5736 121.0593 123.5477 115.6569 120.7951 120.3065 124.9048 114.7884 111.5818 108.2421 111.5925 108.5543 108.1386 108.6504 120.223 119.6522 120.1246 121.6811 116.9769 121.3416 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 9 9 9 21 21 21 8 8 21 21 11 11 22 22 9 9 22 22 15 15 11 11 18 18 14 14 4 4 19 19 20 20 4 4 5 5 8 8 14 14 8 8 13 13 5 5 5 6 6 6 1 1 9 9 10 10 23 23 2 2 13 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 15 15 14 14 18 18 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 10 19 20 10 19 20 5 12 5 12 4 12 4 12 6 16 6 16 5 16 3 12 10 24 17 28 13 14 13 14 13 14 1 15 1 15 17 23 17 23 7 24 7 24 25 26 27 25 26 27 3 6 3 6 2 18 2 18 7 28 7 -161.2337 76.7502 -41.9174 27.4251 -94.5911 146.7413 1.4421 -178.8526 173.0217 -7.2731 179.0459 -0.6805 -2.8231 177.4504 0.4708 -179.6328 -177.684 2.2123 0.2763 -179.6143 179.4505 -0.7198 -0.3726 179.449 -0.0592 -179.8418 49.8931 -131.4697 173.6089 -7.7539 -70.0629 108.5743 0.3819 -179.5182 -179.9093 0.1905 178.4194 -1.7417 -0.2556 179.5833 -178.1462 2.0409 0.5326 -179.2802 -60.9818 179.6331 60.1232 118.9167 -0.4684 -119.9784 0.4065 -179.4143 -179.6935 0.4858 -179.984 -0.1416 0.1779 -179.9796 -179.843 -0.0698 0.3136 -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|-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 0 0 0 0 0 0 0 0 0 0 0 363.95189999999985 AuxInfo=1/0/N:16,13,14,8,18,11,10,17,12,9,15,2,1,7,4,5,6,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,17.2,18.1/rA:28BrBrO1NNN2N2CC3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;;s4;s4s5;s8;s5s6;s1s9;s10;s7s10;s3s6s12;s11;s2s13;s7s17;s8;s8;s4;s5;s13;s14;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.866360 0.000000 3.037663 10.238550 0.000000 3.149546 5.973159 4.765007 0.000000 4.114433 7.873213 3.969975 2.386183 0.000000 4.175202 9.852312 2.288194 4.200872 2.358926 0.000000 6.669194 4.142787 9.036184 4.474096 6.488062 8.567925 0.000000 4.571078 5.361515 6.029734 1.429377 2.828660 5.064712 3.768307 0.000000 2.855194 7.204537 3.586062 1.371929 1.380555 2.830823 5.800892 2.452854 0.000000 5.211781 4.141727 7.193646 2.431842 4.316983 6.484517 2.402106 1.505595 3.734993 0.000000 4.599475 9.160405 3.443980 3.651095 1.370345 1.299560 7.836941 4.198420 2.405037 5.686856 0.000000 1.875242 8.016454 2.380441 2.388661 2.336972 2.482527 6.704129 3.702870 1.354176 4.814018 2.728892 0.000000 5.749176 2.860181 7.854783 3.266451 5.136775 7.238718 2.795261 2.505702 4.529952 1.381197 6.473912 5.518568 0.000000 5.741600 4.611093 7.870734 3.262308 5.161665 7.265686 1.351959 2.501753 4.541888 1.376310 6.504197 5.527785 2.378396 0.000000 2.892855 9.407078 1.228411 3.765617 2.741849 1.384751 8.142131 4.931602 2.481618 6.188766 2.313980 1.513930 6.899043 6.917452 0.000000 6.104945 9.989079 4.700496 4.841579 2.459345 2.412371 8.695672 5.045160 3.754993 6.545031 1.505880 4.232794 7.320553 7.355228 3.695323 0.000000 6.687148 1.882702 9.043825 4.486956 6.488561 8.569219 2.417760 3.776965 5.808245 2.389326 7.835386 6.714004 1.390419 2.728881 8.148096 8.691568 0.000000 7.059355 2.855468 9.531546 4.929059 7.014700 9.109527 1.351940 4.215679 6.296523 2.710495 8.381691 7.184332 2.378274 2.297583 8.652874 9.250273 1.385667 0.000000 5.102208 6.165363 6.266926 2.087073 2.820467 5.085172 3.960367 1.098182 2.777197 2.127411 4.112843 4.056148 3.334829 2.630676 5.128118 4.775721 4.475170 4.668128 0.000000 5.107210 5.319598 6.252275 2.088604 2.786405 5.057290 4.481001 1.098160 2.761445 2.124529 4.077980 4.046097 2.628936 3.328483 5.109852 4.737319 3.989529 4.694111 1.759197 0.000000 2.656613 5.707121 4.894083 1.015031 3.287925 4.789469 4.244620 2.129717 2.049208 2.555698 4.450340 2.577573 3.236898 3.213971 4.082026 5.742070 4.266754 4.640014 2.851846 2.867874 0.000000 4.910023 7.518045 4.982429 2.557931 1.012812 3.258990 6.113820 2.440310 2.057091 3.931948 2.075462 3.245015 4.764100 4.789270 3.754133 2.618074 6.113219 6.633455 2.261495 2.221346 3.563649 0.000000 5.723256 2.991163 7.618958 3.347549 4.942384 6.953265 3.882101 2.717175 4.423667 2.146801 6.201477 5.381536 1.086859 3.368805 6.666964 7.011001 2.155926 3.373410 3.677521 2.445523 3.423473 4.598475 0.000000 5.728712 5.694513 7.673555 3.366337 5.018459 7.032259 2.057600 2.737314 4.473461 2.156096 6.287742 5.424052 3.377245 1.085195 6.727840 7.105459 3.813048 3.258508 2.472935 3.695607 3.405186 4.674870 4.287790 0.000000 6.535930 10.177915 5.322023 5.019018 2.765406 3.100008 8.505634 5.052881 4.071800 6.517409 2.133583 4.688224 7.431066 7.165992 4.295210 1.093722 8.758584 9.180199 4.553093 4.858359 5.950545 2.694515 7.258644 6.791190 0.000000 6.591930 10.977862 4.691706 5.749028 3.374223 2.516355 9.735592 6.078495 4.552512 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190 191 192 193 194 195 196 197 198 199 200 201 202 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.71492 -14.08805 -14.05645 -14.03590 -13.99656 -10.01872 -10.00820 -9.99264 -9.98709 -9.98618 -9.97021 -9.96735 -9.96444 -9.96158 -9.94515 -9.91918 -0.97761 -0.94422 -0.91907 -0.90641 -0.84436 -0.82050 -0.79980 -0.77776 -0.73744 -0.72496 -0.69481 -0.65998 -0.62483 -0.61795 -0.59455 -0.58754 -0.54868 -0.51955 -0.51834 -0.50297 -0.49707 -0.45380 -0.45293 -0.43628 -0.42741 -0.41748 -0.40738 -0.40500 -0.40105 -0.38988 -0.38882 -0.37857 -0.36322 -0.34991 -0.33445 -0.32968 -0.32161 -0.29671 -0.28735 -0.27124 -0.26735 -0.25745 -0.24254 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-420.5277 -10.1654 -116.9036 11.1334 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.95189999999985 AuxInfo=1/0/N:16,13,14,8,18,11,10,17,12,9,15,2,1,7,4,5,6,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,17.2,18.1/rA:28BrBrO1NNN2N2CC3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;;s4;s4s5;s8;s5s6;s1s9;s10;s7s10;s3s6s12;s11;s2s13;s7s17;s8;s8;s4;s5;s13;s14;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.851171 0.000000 3.191541 9.396595 0.000000 3.158463 5.694288 4.873793 0.000000 4.192615 7.616480 4.097189 2.392057 0.000000 4.271688 9.268552 2.355556 4.221690 2.394679 0.000000 7.141324 4.214914 9.607990 4.802432 6.742569 8.943405 0.000000 4.605184 5.486604 6.208808 1.469131 2.912630 5.171830 3.831600 0.000000 2.890927 6.779152 3.681960 1.382604 1.401081 2.841688 6.159561 2.540118 0.000000 5.178829 4.245927 7.307844 2.467894 4.361443 6.533920 2.449704 1.522771 3.779805 0.000000 4.708242 8.814467 3.544234 3.689176 1.409275 1.313346 8.151448 4.321665 2.440731 5.762439 0.000000 1.952369 7.362263 2.418776 2.457862 2.387844 2.458654 7.200542 3.831912 1.396723 4.895946 2.755949 0.000000 5.116526 2.927945 7.429448 2.995074 4.957184 6.906709 2.838074 2.562406 4.218100 1.418840 6.278389 5.117113 0.000000 6.268009 4.706145 8.500953 3.643967 5.460170 7.698077 1.364859 2.555909 4.959122 1.415327 6.867334 6.084264 2.429365 0.000000 2.947572 8.657071 1.260433 3.804822 2.837398 1.453093 8.599777 5.056623 2.516933 6.245255 2.411262 1.465533 6.473064 7.439386 0.000000 6.216769 9.781657 4.819316 4.860097 2.471981 2.463820 8.901338 5.140833 3.781691 6.600997 1.511477 4.264583 7.211456 7.599158 3.814744 0.000000 6.163285 1.954741 8.695505 4.337197 6.361927 8.296572 2.425829 3.837507 5.595459 2.427476 7.685840 6.420507 1.407703 2.752162 7.800105 8.598834 0.000000 7.087982 2.926232 9.688228 5.067553 7.114823 9.198446 1.362136 4.314069 6.414535 2.792379 8.498673 7.335822 2.446574 2.340875 8.750207 9.334545 1.415581 0.000000 5.137144 6.369904 6.588214 2.147126 3.168766 5.432073 3.983166 1.111223 3.007701 2.156784 4.513787 4.290178 3.459054 2.618805 5.425373 5.192025 4.583221 4.768862 0.000000 5.187597 5.704240 6.363104 2.114369 2.679961 5.017416 4.382774 1.111291 2.758701 2.147165 4.011649 4.117895 2.914084 3.185119 5.153410 4.603499 4.196257 4.772556 1.789964 0.000000 2.612808 5.354932 4.969063 1.023738 3.289882 4.789817 4.684296 2.152975 2.041038 2.613441 4.476491 2.619853 2.912562 3.691653 4.078916 5.755453 4.098637 4.836347 2.763813 2.980710 0.000000 4.999858 7.535937 5.115994 2.598299 1.020926 3.293582 6.304082 2.554212 2.109709 4.024225 2.103803 3.321900 4.779988 5.000721 3.856907 2.601305 6.149056 6.779242 2.675047 2.091416 3.603847 0.000000 4.573055 3.050388 6.724015 2.803360 4.567662 6.293020 3.932710 2.786573 3.788603 2.188911 5.774839 4.540223 1.094645 3.431533 5.820016 6.773004 2.184008 3.445677 3.846643 2.948602 2.757829 4.547925 0.000000 6.666367 5.801119 8.710740 3.951818 5.506525 7.771837 2.088419 2.782104 5.156930 2.189730 6.878068 6.331150 3.435334 1.096610 7.618232 7.500904 3.847954 3.310979 2.381449 3.421627 4.105190 4.961807 4.358374 0.000000 6.678578 10.155535 5.486437 5.054682 2.791439 3.193299 8.801165 5.143760 4.124494 6.635338 2.177002 4.761253 7.438237 7.465749 4.454799 1.106525 8.803528 9.387063 4.960697 4.670109 5.971108 2.659874 7.153143 7.210624 0.000000 6.695436 10.679229 4.771875 5.759794 3.380498 2.538378 9.962418 6.173177 4.564168 7.632315 2.128581 4.770883 8.184242 8.660828 3.990986 1.098531 9.578994 10.364702 6.235847 5.664270 6.591972 3.662699 7.675428 8.568016 1.790182 0.000000 6.675770 9.457207 5.499199 5.037907 2.785387 3.199093 8.755698 5.129469 4.116684 6.489347 2.176979 4.760518 7.005395 7.510635 4.462346 1.106320 8.351606 9.118569 5.299821 4.386351 5.989145 2.672518 6.542629 7.487162 1.791801 1.791095 0.000000 7.989915 3.049177 10.685559 6.136809 8.204400 10.267779 2.098953 5.407594 7.483646 3.886429 9.584227 8.360379 3.446090 3.319113 9.782816 10.416911 2.193900 1.094401 5.831663 5.844972 5.847819 7.866994 4.363708 4.182018 10.470451 11.446972 10.176429 0.000000 0.3860804 0.1093727 0.0961891 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= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8001 NPrTT= 40281 LenC2= 7096 LenP2D= 23213. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 202 RedAO= T EigKep= 1.46D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 197 197 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -744.868965489926 -744.016332979227 0.852632510699 -744.829478363545 -0.813145384318 -745.156161174868 -0.326682811322 -745.171190679481 -0.015029504614 -745.188161863390 -0.016971183909 -745.188655826444 -0.000493963054 -745.189497894671 -0.000842068226 -745.189699896841 -0.000202002170 -745.189734227941 -0.000034331100 -745.189742586309 -0.000008358368 -745.189742888092 -0.000000301783 -745.189742985501 -0.000000097408 -745.189742997627 -0.000000012126 -745.189742998976 -0.000000001349 -745.189742999019 -0.000000000043 -745.189742999035 -0.000000000016 -745.189742999 17 7.253552867174e+02 -4.023004260308e+03 1.403494827199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523214. IVT= 143846 IEndB= 143846 NGot= 2818572288 MDV= 2608231687 LenX= 2608231687 LenY= 2608190442 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.45501735e+00 -2.78831967e+00 3.51485553e-01 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 35 35 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.010748887 0.020380383 -0.002006890 0.014666344 0.004587762 0.019975723 -0.036766265 0.038333834 0.000906439 -0.002329258 0.001818040 0.000845084 0.020100400 -0.013106940 -0.000921757 -0.013539467 -0.011236587 0.002027448 0.002509269 0.000705492 -0.005067401 0.011622904 -0.013238079 -0.000601138 0.016101149 0.011498122 -0.002136156 -0.027992455 -0.008438009 0.005393975 -0.021435955 -0.021239333 0.002862823 -0.051327934 -0.003571353 0.004428942 0.000465673 0.000968953 0.024921928 0.006880330 0.001626195 -0.029245149 0.046711378 0.012848620 -0.004666457 0.008179530 0.001697342 -0.000282610 -0.008253061 -0.001932359 -0.000988958 0.023134933 0.006367749 -0.017624750 -0.000504955 -0.006169013 -0.008074950 -0.000100497 -0.005386689 0.008488185 0.000205601 0.005108450 -0.000380124 0.000807539 -0.008855453 0.000440494 -0.002322276 -0.000671218 0.005240377 -0.005791058 -0.002081414 -0.005467579 0.000503735 -0.007786310 -0.005630930 -0.001725774 0.003439870 -0.000109237 0.002197312 -0.007649922 0.005654154 0.007253971 0.001981867 0.002018515 0.051327934 0.013671641 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -745.211791017598 -745.211826630903 -0.000035613304 -745.211826624982 0.000000005921 -745.211826776891 -0.000000151909 -745.211826850705 -0.000000073814 -745.211826856400 -0.000000005695 -745.211826856717 -0.000000000317 -745.211826856801 -0.000000000084 -745.211826856825 -0.000000000024 -745.211826857 9 7.241101503953e+02 -3.989721965679e+03 1.387617393177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523214. IVT= 143846 IEndB= 143846 NGot= 2818572288 MDV= 2608231687 LenX= 2608231687 LenY= 2608190442 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 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 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-0.16304 -0.11578 0.26724 -1.21652 0.52082 0.40153 0.49120 0.40311 0.36280 0.06725 -0.00889 0.17802 -0.47101 -0.18799 0.04705 0.07400 -0.64115 -0.19656 -0.55072 0.30304 -0.25145 0.07164 0.14020 -0.07818 0.07589 0.33467 1.03483 0.77680 0.14739 -1.58431 -0.91437 1.14434 -0.62733 2.31948 0.15495 1.84997 -0.20843 -0.27285 -0.47678 -0.12745 0.43197 -0.27920 0.10365 -0.09598 0.19643 -0.12322 -0.61326 -1.25103 0.28357 -0.71205 0.09981 0.09945 -0.88107 -0.54857 0.41979 -0.34965 0.99648 -0.23923 -0.00042 0.28665 0.05963 -0.47946 0.38811 -1.30026 1.40527 -1.25050 -3.16180 0.55866 0.03049 0.05080 0.07071 -2.04108 0.32532 0.00135 -0.84821 0.15412 -0.11731 0.05430 -0.00321 -0.10104 0.00112 0.05072 -0.04441 0.00331 0.09130 0.00151 0.01399 0.00341 -0.13074 -0.00695 -0.00609 0.00168 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21456 0.79218 1.30342 0.99175 1.36036 0.47411 0.22442 0.55090 0.02720 0.00922 0.02501 1.21610 0.79194 1.32402 1.26420 1.06774 0.48647 0.46444 0.29217 0.02247 0.01546 0.01142 1.13254 0.85913 0.97710 0.86288 1.19398 1.16032 1.01372 0.34760 0.30224 0.36375 1.15905 0.83124 0.81191 0.73142 0.95538 0.97788 1.20098 0.14816 0.14812 0.44922 1.15911 0.83116 0.82517 0.73719 0.99853 0.97494 1.15974 0.16357 0.15178 0.44991 1.15982 0.83023 0.89496 0.73826 1.11574 0.91840 0.88148 0.29277 -0.11204 0.28765 1.15982 0.83028 0.89714 0.74339 1.02449 0.84751 1.03375 0.06412 0.21885 0.16940 1.17426 0.81422 0.72621 0.71351 0.84745 0.84885 0.95964 0.08536 0.11084 0.21993 1.17436 0.81416 0.77360 0.11940 0.86021 0.86769 0.83396 -0.05710 -0.13671 0.15000 1.17439 0.81399 0.75555 0.40174 0.89212 0.80445 0.89233 -0.12760 0.14110 -0.16273 1.17448 0.81423 0.78299 0.26924 0.80448 0.94410 0.77548 0.12162 -0.04491 0.19210 1.17435 0.81405 0.71954 0.79487 0.88729 0.76465 0.92674 0.13585 -0.00028 0.31083 1.17439 0.81397 0.75618 0.54239 0.91799 0.78968 0.90698 0.02571 0.16152 0.15094 1.17440 0.81409 0.76233 0.54299 0.86511 0.79960 0.92636 0.17212 0.21763 0.21228 1.17450 0.81407 0.78799 0.25284 0.88032 0.85024 0.77201 0.14202 0.05581 0.17251 1.17417 0.81432 0.72448 0.72129 0.95217 0.86339 0.92920 0.25697 0.14054 0.19312 1.17454 0.81395 0.75057 0.65990 0.92621 0.79856 0.80349 -0.02471 0.20722 0.03377 1.17443 0.81410 0.77010 0.50775 0.96476 0.77920 0.83796 0.17489 0.17622 0.10976 0.51192 0.24432 0.51112 0.26821 0.48174 0.19159 0.49357 0.17037 0.50823 0.20395 0.51514 0.22343 0.50509 0.26228 0.50331 0.20597 0.50518 0.26195 0.51187 0.21934 Mulliken charges: 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 Br Br O N N N N C C C C C C C C C C C H H H H H H H H H H 0.026866 0.043574 -0.213261 -0.413357 -0.451089 -0.007265 0.011245 -0.500276 0.600442 0.414667 0.166185 -0.527879 -0.239734 -0.486897 0.097709 -0.769668 -0.143497 -0.309173 0.243754 0.220665 0.326677 0.336060 0.287824 0.261426 0.232634 0.290716 0.232866 0.268788 0.00000 2.23657820e+00 -2.86243451e+00 -7.14775123e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6848 -7.2756 -1.8168 9.4102 -168.4950 -120.4074 -125.7526 26.1078 11.6104 -1.9576 -30.2767 17.8110 12.4657 26.1078 11.6104 -1.9576 85.6495 -148.0855 -91.6148 -23.1141 -115.4772 -41.8405 -34.9585 -41.0191 -38.0958 11.9543 -9511.6297 -1814.4330 -916.1246 383.1658 226.8296 4.3084 -238.9171 -70.3178 -195.8787 -1813.7074 -1689.6970 -460.6067 -150.3663 -15.9415 -14.0330 0 -745.2118269 8.242E-9 2.163E-5 -22.509986,13.2420167,9.2679693,19.4105194,8.6320422,-1.4554463 C01 [X(C11H10Br2N4O1)] 2.2365782 -2.8624345 -0.7147751 @ 0.000019010 0.000005213 -0.000007156 -0.000000208 0.000003819 0.000003503 -0.000023367 0.000030513 0.000013298 0.000004270 -0.000007031 0.000015939 -0.000018818 -0.000012040 -0.000002471 0.000009701 0.000030904 0.000015677 -0.000063727 -0.000029451 -0.000020453 -0.000006159 -0.000003723 -0.000011045 0.000017167 0.000035352 -0.000018850 -0.000014583 0.000021674 0.000035609 0.000008709 -0.000003057 0.000008886 -0.000026433 -0.000024898 0.000023021 -0.000023377 -0.000006193 -0.000015841 0.000082304 -0.000008290 -0.000010142 0.000028953 -0.000053578 -0.000045875 -0.000001077 0.000016603 0.000007906 0.000029832 -0.000029243 -0.000060476 -0.000001273 0.000030342 0.000048848 -0.000011043 -0.000001067 0.000004797 0.000006064 0.000000841 0.000004189 0.000009120 0.000001602 0.000005681 -0.000002299 0.000006373 0.000001520 0.000005287 -0.000002422 -0.000001386 -0.000010228 -0.000002020 -0.000000675 -0.000006834 0.000003901 0.000005159 -0.000003390 0.000005559 0.000003949 -0.000003614 0.000006857 0.000000576 -0.000003987 -0.000016542 -0.000004190 363.95189999999985 AuxInfo=1/0/N:16,13,14,8,18,11,10,17,12,9,15,2,1,7,4,5,6,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,17.2,18.1/rA:28BrBrO1NNN2N2CC3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;;s4;s4s5;s8;s5s6;s1s9;s10;s7s10;s3s6s12;s11;s2s13;s7s17;s8;s8;s4;s5;s13;s14;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000131860 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H10Br2N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 363.95189999999985 0 1 AuxInfo=1/0/N:16,13,14,8,18,11,10,17,12,9,15,2,1,7,4,5,6,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,17.2,18.1/rA:28BrBrO1NNN2N2CC3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;;s4;s4s5;s8;s5s6;s1s9;s10;s7s10;s3s6s12;s11;s2s13;s7s17;s8;s8;s4;s5;s13;s14;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32623.inp" -scrdir="/scratch/" chk=000131860-Freq.chk nprocshared=4 mem=3GB #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 000131860 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 79 79 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000121 0.000039 0.071420 0.022299 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.983570e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1132.7825946685 202 462 202 63 63 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.95189999999985 AuxInfo=1/0/N:16,13,14,8,18,11,10,17,12,9,15,2,1,7,4,5,6,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,17.2,18.1/rA:28BrBrO1NNN2N2CC3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;;s4;s4s5;s8;s5s6;s1s9;s10;s7s10;s3s6s12;s11;s2s13;s7s17;s8;s8;s4;s5;s13;s14;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.851171 0.000000 3.191541 9.396594 0.000000 3.158463 5.694288 4.873793 0.000000 4.192615 7.616479 4.097190 2.392057 0.000000 4.271687 9.268550 2.355556 4.221690 2.394679 0.000000 7.141324 4.214914 9.607991 4.802432 6.742569 8.943405 0.000000 4.605184 5.486603 6.208809 1.469131 2.912629 5.171830 3.831600 0.000000 2.890927 6.779152 3.681961 1.382604 1.401081 2.841688 6.159561 2.540118 0.000000 5.178829 4.245925 7.307844 2.467894 4.361443 6.533920 2.449704 1.522771 3.779805 0.000000 4.708241 8.814466 3.544234 3.689176 1.409275 1.313346 8.151449 4.321665 2.440731 5.762439 0.000000 1.952369 7.362263 2.418776 2.457862 2.387844 2.458653 7.200542 3.831912 1.396722 4.895947 2.755948 0.000000 5.116526 2.927945 7.429449 2.995074 4.957184 6.906708 2.838075 2.562406 4.218100 1.418839 6.278389 5.117113 0.000000 6.268008 4.706144 8.500953 3.643967 5.460169 7.698076 1.364859 2.555909 4.959122 1.415327 6.867333 6.084264 2.429365 0.000000 2.947571 8.657071 1.260434 3.804822 2.837399 1.453092 8.599777 5.056623 2.516933 6.245255 2.411261 1.465533 6.473064 7.439385 0.000000 6.216769 9.781656 4.819316 4.860097 2.471982 2.463820 8.901338 5.140833 3.781691 6.600997 1.511477 4.264583 7.211456 7.599158 3.814744 0.000000 6.163285 1.954740 8.695505 4.337197 6.361927 8.296571 2.425830 3.837507 5.595459 2.427476 7.685840 6.420506 1.407703 2.752162 7.800105 8.598835 0.000000 7.087982 2.926231 9.688227 5.067552 7.114823 9.198445 1.362136 4.314069 6.414535 2.792378 8.498672 7.335821 2.446573 2.340875 8.750207 9.334545 1.415582 0.000000 5.137144 6.369904 6.588215 2.147126 3.168766 5.432073 3.983167 1.111224 3.007701 2.156785 4.513786 4.290178 3.459054 2.618805 5.425373 5.192025 4.583222 4.768862 0.000000 5.187597 5.704239 6.363105 2.114369 2.679961 5.017416 4.382774 1.111291 2.758701 2.147165 4.011649 4.117896 2.914084 3.185119 5.153410 4.603500 4.196257 4.772556 1.789964 0.000000 2.612808 5.354931 4.969063 1.023738 3.289882 4.789817 4.684296 2.152975 2.041038 2.613441 4.476491 2.619854 2.912563 3.691653 4.078917 5.755453 4.098637 4.836346 2.763813 2.980710 0.000000 4.999858 7.535937 5.115995 2.598300 1.020926 3.293582 6.304083 2.554213 2.109709 4.024226 2.103803 3.321900 4.779989 5.000721 3.856907 2.601305 6.149057 6.779243 2.675047 2.091417 3.603848 0.000000 4.573056 3.050387 6.724015 2.803359 4.567662 6.293019 3.932710 2.786573 3.788603 2.188911 5.774839 4.540223 1.094645 3.431532 5.820016 6.773004 2.184007 3.445676 3.846643 2.948602 2.757829 4.547926 0.000000 6.666367 5.801118 8.710740 3.951817 5.506524 7.771836 2.088419 2.782103 5.156929 2.189730 6.878068 6.331150 3.435334 1.096610 7.618231 7.500904 3.847955 3.310979 2.381449 3.421627 4.105189 4.961807 4.358373 0.000000 6.678579 10.155535 5.486438 5.054683 2.791439 3.193300 8.801166 5.143760 4.124494 6.635338 2.177003 4.761253 7.438237 7.465749 4.454799 1.106525 8.803528 9.387063 4.960697 4.670109 5.971108 2.659874 7.153144 7.210624 0.000000 6.695436 10.679229 4.771876 5.759794 3.380499 2.538379 9.962418 6.173177 4.564169 7.632316 2.128581 4.770883 8.184243 8.660828 3.990986 1.098530 9.578994 10.364702 6.235847 5.664270 6.591973 3.662699 7.675429 8.568016 1.790182 0.000000 6.675770 9.457207 5.499199 5.037907 2.785386 3.199092 8.755699 5.129469 4.116684 6.489347 2.176979 4.760518 7.005395 7.510635 4.462346 1.106320 8.351606 9.118569 5.299820 4.386351 5.989145 2.672518 6.542629 7.487161 1.791801 1.791094 0.000000 7.989915 3.049177 10.685559 6.136808 8.204399 10.267779 2.098953 5.407594 7.483646 3.886428 9.584227 8.360379 3.446090 3.319113 9.782816 10.416912 2.193900 1.094401 5.831664 5.844972 5.847819 7.866994 4.363708 4.182018 10.470451 11.446972 10.176429 0.000000 C11H10Br2N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.95189999999985 AuxInfo=1/0/N:16,13,14,8,18,11,10,17,12,9,15,2,1,7,4,5,6,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,17.2,18.1/rA:28BrBrO1NNN2N2CC3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;;s4;s4s5;s8;s5s6;s1s9;s10;s7s10;s3s6s12;s11;s2s13;s7s17;s8;s8;s4;s5;s13;s14;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3860804 0.1093727 0.0961891 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= 8001 NPrTT= 40281 LenC2= 7096 LenP2D= 23213. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 202 RedAO= T EigKep= 1.46D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 197 197 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -744.908232966407 -743.939903337914 0.968329628493 -744.798278495361 -0.858375157447 -745.177578323290 -0.379299827929 -745.186080482572 -0.008502159282 -745.210536988736 -0.024456506164 -745.210927054925 -0.000390066189 -745.211654078264 -0.000727023340 -745.211810494104 -0.000156415839 -745.211848341623 -0.000037847519 -745.211855342151 -0.000007000528 -745.211856241826 -0.000000899675 -745.211856472796 -0.000000230970 -745.211856482278 -0.000000009481 -745.211856484104 -0.000000001827 -745.211856484214 -0.000000000109 -745.211856484237 -0.000000000023 -745.211856484 17 7.241100848914e+02 -3.989721911861e+03 1.387617375817e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523138. IVT= 143770 IEndB= 143770 NGot= 402653184 MDV= 192312659 LenX= 192312659 LenY= 192271414 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652698 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214387982. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.01D-14 1.15D-09 XBig12= 4.71D+02 7.78D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.01D-14 1.15D-09 XBig12= 2.01D+02 2.64D+00. 84 vectors produced by pass 2 Test12= 1.01D-14 1.15D-09 XBig12= 1.39D+00 2.09D-01. 84 vectors produced by pass 3 Test12= 1.01D-14 1.15D-09 XBig12= 1.27D-03 3.31D-03. 76 vectors produced by pass 4 Test12= 1.01D-14 1.15D-09 XBig12= 3.07D-07 5.25D-05. 18 vectors produced by pass 5 Test12= 1.01D-14 1.15D-09 XBig12= 3.09D-11 5.07D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.15D-09 XBig12= 2.47D-15 5.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 433 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.741 -10.734 199.882 18.002 14.406 124.733 415.764 19.582 411.545 40.380 51.146 228.068 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1730.600S 2017-07-15T23:35:35.000+02:00 -18.72311 -14.08878 -14.06614 -14.04096 -14.00473 -10.03297 -10.01305 -9.99996 -9.99906 -9.99713 -9.97802 -9.97574 -9.97447 -9.96724 -9.95935 -9.92533 -0.96316 -0.92995 -0.90915 -0.89728 -0.83218 -0.80472 -0.79019 -0.76804 -0.73111 -0.72130 -0.69243 -0.66288 -0.61649 -0.61111 -0.59746 -0.58479 -0.54353 -0.51556 -0.50987 -0.50029 -0.49350 -0.45535 -0.44602 -0.43312 -0.42827 -0.41649 -0.40954 -0.40099 -0.39824 -0.38827 -0.38410 -0.37633 -0.36527 -0.34451 -0.33795 -0.32193 -0.31922 -0.29218 -0.28283 -0.26981 -0.26762 -0.25610 -0.24482 -0.23971 -0.22574 -0.19708 -0.19210 -0.10496 -0.09116 -0.07339 -0.06694 -0.05603 -0.05447 0.00329 0.01800 0.02337 0.03004 0.04233 0.04879 0.05070 0.05769 0.06104 0.06813 0.08181 0.08391 0.08855 0.10094 0.11280 0.11889 0.12241 0.12646 0.13530 0.14677 0.15882 0.15971 0.16289 0.17766 0.18859 0.19704 0.20286 0.21106 0.21899 0.23155 0.23509 0.24493 0.25275 0.25546 0.26364 0.27028 0.27654 0.29048 0.30062 0.30830 0.31234 0.31879 0.32624 0.33265 0.34188 0.34781 0.35355 0.36069 0.36115 0.37101 0.37287 0.37730 0.38028 0.38887 0.39910 0.40577 0.40957 0.41575 0.43731 0.44464 0.45251 0.46585 0.46681 0.48144 0.48773 0.50666 0.52136 0.52859 0.53314 0.53940 0.55808 0.56815 0.58082 0.59705 0.60920 0.62173 0.63964 0.65890 0.67258 0.68749 0.70345 0.73458 0.76162 0.77777 0.80000 0.80647 0.81277 0.82548 0.85137 0.85216 0.87617 0.88500 0.89626 0.91880 0.93370 0.95287 0.96217 0.99748 1.01458 1.03576 1.04066 1.07549 1.10949 1.11193 1.14223 1.16544 1.20688 1.23963 1.26862 1.28652 1.33887 1.38450 1.42579 1.50223 1.74658 7.54598 8.00820 22.28389 22.32302 22.41002 22.45469 22.52483 22.55153 22.56271 22.59820 22.61194 22.67925 22.68220 31.42422 31.47289 31.49362 31.52230 41.58789 1-A. Mulliken charges: 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 Br Br O N N N N C C C C C C C C C C C H H H H H H H H H H 0.026868 0.043563 -0.213277 -0.413365 -0.451177 -0.007421 0.011325 -0.500264 0.600442 0.414503 0.166495 -0.527986 -0.239726 -0.486944 0.097764 -0.769676 -0.143374 -0.309259 0.243774 0.220687 0.326686 0.336074 0.287862 0.261417 0.232623 0.290719 0.232869 0.268797 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br O N N N N C C C C C C C C C C C 0.026868 0.043563 -0.213277 -0.086679 -0.115103 -0.007421 0.011325 -0.035804 0.600442 0.414503 0.166495 -0.527986 0.048136 -0.225527 0.097764 -0.013465 -0.143374 -0.040462 0.00000 2.06114728e+00 3.07546780e+00 -2.15541842e-02 2.39741147e+02 -1.07343389e+01 1.99881947e+02 1.80015063e+01 1.44060060e+01 1.24733134e+02 -3.6568 0.0004 0.0005 0.0007 4.2422 6.3349 13.2860 16.8561 35.4141 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 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|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 12.9871 16.6737 35.3888 53.1493 80.4462 81.3198 111.9181 150.9232 158.2968 174.3290 188.3520 200.7463 241.8610 253.4689 279.2434 290.7046 300.4128 334.2778 406.3771 444.8867 498.3500 514.9542 521.6700 555.1826 564.4156 587.3401 593.7146 611.7611 638.1122 647.6800 694.7043 714.3316 746.7548 854.6747 884.7384 893.3395 929.5859 934.1446 959.9625 981.9598 999.6415 1019.6309 1046.6900 1055.7377 1082.6234 1091.1673 1135.2430 1201.3876 1223.3726 1228.4778 1257.5134 1301.3688 1307.4016 1338.3071 1378.2619 1393.3075 1411.9761 1419.6528 1428.9296 1449.2531 1470.8627 1471.2722 1485.4661 1533.1279 1571.8056 1590.6830 1611.0774 1639.1353 2932.5786 2973.8410 2984.2203 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