Gaussian 09 GINC-KIMIK2069 CBGUSER 000205854 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 317.0326609999999 0 1 AuxInfo=1/0/N:14,15,16,9,10,13,12,11,1,8,4,5,7,6,3,2/E:(1,2)(4,5)(11,12)/CRV:6.3,7.3,8.3,10.2,15.4,16.1/rA:29BrS1P4OOOON2CCC3C3C3CCCHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;s7;s4;s5;s6s8;s1s11;s7s12;s9;s10;s13;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21636.inp" -scrdir="/scratch/" chk=000205854.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000205854 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 79 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 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 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 3 3 4 5 6 7 7 8 9 9 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 12 3 4 5 6 9 10 11 8 13 11 14 17 18 15 19 20 12 13 16 21 22 23 24 25 26 27 28 29 1.8446 1.8901 1.6217 1.6292 1.7177 1.4686 1.4737 1.3385 1.3972 1.4034 1.3525 1.5136 1.1111 1.108 1.5152 1.1072 1.1078 1.4517 1.3778 1.4626 1.0977 1.0999 1.0997 1.0959 1.1004 1.099 1.1058 1.1034 1.1054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 2 2 2 4 4 5 3 3 3 8 7 4 4 4 14 14 17 5 5 5 15 15 19 6 6 8 1 1 11 7 7 12 9 9 9 21 21 22 10 10 10 24 24 25 13 13 13 27 27 28 3 3 3 3 3 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 4 5 6 5 6 6 9 10 11 13 11 14 17 18 17 18 18 15 19 20 19 20 20 8 12 12 11 13 13 12 16 16 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 122.8351 119.6583 112.7228 98.6458 103.5568 94.8197 118.3282 115.9827 115.7751 108.463 107.0201 110.0836 99.1842 111.3368 112.4999 113.5747 109.279 102.3204 109.7453 108.4746 112.2901 112.3657 111.2079 125.6268 123.8239 110.5342 126.0075 129.4793 104.5132 109.4687 115.352 135.1791 110.9971 112.8794 111.4291 106.7792 107.1713 107.2807 111.4916 110.9835 111.3543 108.1554 108.2627 106.3896 111.2384 112.4165 111.327 107.3779 106.6961 107.5011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 5 6 2 4 6 2 4 5 3 3 3 3 3 3 3 3 13 8 8 7 7 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 8 8 1 1 11 11 7 7 7 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 11 11 8 13 13 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 9 9 9 10 10 10 11 11 11 14 17 18 15 19 20 8 12 11 12 16 6 12 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 13 1 13 7 16 7 16 27 28 29 27 28 29 -9.8737 -143.806 119.066 52.1865 -171.9466 -67.4238 63.4093 -71.4748 -171.5835 83.1433 -158.7013 -43.7262 -176.6633 -57.2644 64.4146 14.8663 -166.685 -0.2851 0.162 -179.9931 178.9259 0.302 156.4755 -83.6842 37.112 46.8792 166.7195 -72.4842 -77.9171 41.9232 162.7195 -176.55 -55.9077 62.4151 65.8522 -173.5055 -55.1828 -60.4074 60.2349 178.5577 1.2349 -178.856 179.8884 -0.2025 179.9239 0.1227 0.0191 -179.782 -119.6066 0.8543 121.5364 60.186 -179.3532 -58.6711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 174 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 29 29 29 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= 8385 NPrTT= 40544 LenC2= 7502 LenP2D= 23056. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 1.97D-03 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00316 0.00338 0.00565 0.00720 0.00897 0.01299 0.01630 0.01838 0.01894 0.02004 0.02350 0.02502 0.03015 0.03815 0.05352 0.05568 0.05585 0.05638 0.05708 0.05835 0.05845 0.05920 0.07564 0.07629 0.10991 0.11413 0.11611 0.13098 0.13373 0.13868 0.15815 0.15928 0.16001 0.16004 0.16005 0.16030 0.16041 0.16118 0.16267 0.16447 0.18492 0.19638 0.21425 0.21900 0.22342 0.22793 0.24317 0.24973 0.25015 0.25060 0.25214 0.25419 0.29477 0.30786 0.31288 0.32605 0.32836 0.32894 0.32917 0.32976 0.33069 0.33127 0.33312 0.33662 0.33723 0.33737 0.33904 0.34051 0.34139 0.34705 0.35644 0.35983 0.37285 0.38124 0.42951 0.44071 0.46709 0.48631 0.48933 0.53380 0.58221 RFO step: Lambda=-2.58616526D-07. 1 2 3 0.00128817 0.00000160 0.00000000 0.00000068 0.00000024 0.00000024 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 A48 A49 A50 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 3.61636 3.88330 3.22104 3.22591 3.42911 2.84666 2.83711 2.58853 2.78491 2.65499 2.56316 2.88535 2.08221 2.08690 2.88012 2.09207 2.08800 2.71745 2.61619 2.81827 2.09112 2.08519 2.08489 2.08953 2.08390 2.08395 2.08758 2.08221 2.08754 2.10836 2.10017 1.99500 1.70349 1.82091 1.66219 2.08994 2.06339 2.10846 1.90390 1.81127 1.92153 1.78825 1.90873 1.96428 1.97046 1.90153 1.84456 1.89823 1.88673 1.95860 1.95932 1.91304 2.14467 2.17297 1.96532 2.21138 2.21957 1.85223 1.89202 2.04542 2.34574 1.90785 1.94067 1.93351 1.88839 1.89025 1.90194 1.91184 1.93158 1.93436 1.89357 1.89561 1.89604 1.93671 1.91947 1.93635 1.89637 1.87651 1.89718 -0.35192 -2.66056 1.92233 0.90087 -3.06837 -1.23146 1.09616 -1.24342 -2.97545 1.66650 -2.52351 -0.50806 -2.99437 -0.88816 1.18776 0.29431 -2.87184 -0.00723 0.00670 -3.13746 3.12487 0.00520 3.02284 -1.17658 0.94120 1.03985 3.12362 -1.04179 -1.12176 0.96201 3.07978 -3.12775 -1.04067 1.06411 1.08905 -3.10707 -1.00229 -1.07484 1.01224 3.11701 0.02387 -3.12060 -3.14006 -0.00135 3.13527 -0.00313 -0.00343 3.14136 -2.09480 0.00394 2.10346 1.04339 -3.14106 -1.04154 -0.00006 0.00017 0.00009 0.00001 -0.00008 -0.00002 -0.00005 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00010 -0.00009 -0.00011 -0.00003 0.00003 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00003 0.00003 -0.00005 0.00002 0.00004 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00005 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00062 0.00045 0.00040 0.00007 -0.00018 -0.00023 -0.00014 0.00011 0.00016 0.00013 0.00012 0.00002 0.00004 0.00006 0.00002 0.00003 -0.00006 -0.00008 0.00004 -0.00006 -0.00007 0.00005 0.00001 -0.00002 -0.00004 -0.00002 -0.00001 -0.00001 -0.00012 0.00032 0.00007 -0.00010 -0.00001 -0.00020 -0.00034 -0.00017 -0.00007 0.00003 -0.00005 -0.00012 0.00006 0.00023 -0.00012 -0.00002 -0.00002 -0.00003 0.00018 0.00008 -0.00008 -0.00011 -0.00003 -0.00007 0.00010 -0.00004 0.00009 -0.00025 0.00016 -0.00010 -0.00014 0.00023 0.00009 0.00001 -0.00025 0.00027 -0.00013 0.00002 -0.00004 0.00000 0.00005 -0.00005 -0.00002 0.00005 -0.00005 -0.00007 -0.00002 0.00004 0.00008 0.00003 0.00052 0.00026 0.00051 -0.00005 -0.00007 -0.00013 -0.00056 -0.00043 -0.00027 0.00025 0.00010 0.00020 0.00007 0.00006 0.00017 0.00071 0.00017 -0.00031 0.00026 0.00024 -0.00023 0.00025 -0.00218 -0.00178 -0.00192 -0.00212 -0.00172 -0.00186 -0.00199 -0.00159 -0.00173 0.00008 -0.00001 0.00009 -0.00008 -0.00016 -0.00006 0.00010 0.00002 0.00012 0.00023 0.00039 -0.00026 -0.00011 0.00006 0.00008 -0.00010 -0.00008 -0.00021 -0.00025 -0.00026 -0.00024 -0.00028 -0.00029 -0.00017 0.00021 0.00007 -0.00008 -0.00003 0.00010 -0.00003 0.00003 -0.00011 -0.00007 -0.00008 -0.00004 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00005 0.00004 -0.00011 0.00002 0.00002 -0.00002 -0.00004 0.00003 0.00003 0.00001 0.00001 0.00002 -0.00010 0.00003 -0.00010 -0.00009 0.00034 -0.00004 -0.00020 -0.00024 -0.00024 -0.00011 0.00012 0.00005 -0.00001 0.00009 -0.00006 0.00001 -0.00007 -0.00005 0.00000 0.00000 -0.00002 0.00001 0.00006 0.00001 -0.00001 -0.00002 0.00007 0.00006 -0.00013 0.00014 -0.00014 0.00000 0.00018 -0.00001 0.00007 -0.00015 0.00000 -0.00010 0.00012 0.00002 -0.00003 0.00001 0.00001 -0.00013 0.00007 0.00005 0.00008 -0.00003 -0.00010 -0.00008 -0.00155 -0.00144 -0.00143 -0.00071 -0.00091 -0.00058 -0.00108 -0.00118 -0.00112 0.00129 0.00124 0.00118 0.00019 0.00014 0.00021 0.00234 0.00143 0.00010 -0.00072 -0.00031 -0.00027 0.00055 0.00009 0.00002 -0.00007 0.00011 0.00003 -0.00005 0.00025 0.00017 0.00009 -0.00013 -0.00003 -0.00020 -0.00008 0.00002 -0.00015 -0.00016 -0.00005 -0.00023 0.00049 -0.00017 -0.00034 -0.00100 0.00035 -0.00016 0.00101 0.00051 -0.00143 -0.00138 -0.00140 -0.00089 -0.00085 -0.00087 -0.00016 0.00083 0.00053 0.00032 0.00004 -0.00008 -0.00027 -0.00010 0.00000 0.00009 0.00005 0.00008 0.00002 0.00003 0.00007 0.00000 0.00002 -0.00001 -0.00004 -0.00007 -0.00004 -0.00005 0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00022 0.00035 -0.00003 -0.00019 0.00033 -0.00025 -0.00054 -0.00041 -0.00031 -0.00009 0.00007 -0.00007 0.00006 0.00031 -0.00018 -0.00001 -0.00009 -0.00008 0.00018 0.00008 -0.00010 -0.00010 0.00003 -0.00005 0.00008 -0.00006 0.00016 -0.00019 0.00003 0.00004 -0.00028 0.00024 0.00028 0.00000 -0.00018 0.00012 -0.00013 -0.00008 0.00008 0.00002 0.00002 -0.00004 -0.00001 -0.00007 0.00002 -0.00002 0.00006 0.00001 -0.00003 -0.00004 -0.00103 -0.00118 -0.00092 -0.00076 -0.00098 -0.00071 -0.00164 -0.00161 -0.00139 0.00154 0.00133 0.00139 0.00027 0.00020 0.00038 0.00305 0.00160 -0.00021 -0.00046 -0.00008 -0.00050 0.00080 -0.00209 -0.00176 -0.00199 -0.00201 -0.00168 -0.00191 -0.00174 -0.00142 -0.00164 -0.00005 -0.00004 -0.00010 -0.00016 -0.00015 -0.00022 -0.00005 -0.00004 -0.00010 0.00072 0.00022 -0.00060 -0.00111 0.00040 -0.00007 0.00091 0.00043 -0.00164 -0.00163 -0.00166 -0.00113 -0.00112 -0.00116 3.61621 3.88412 3.22157 3.22623 3.42915 2.84659 2.83684 2.58843 2.78491 2.65508 2.56321 2.88542 2.08223 2.08693 2.88019 2.09207 2.08802 2.71744 2.61615 2.81821 2.09108 2.08515 2.08493 2.08950 2.08391 2.08394 2.08757 2.08221 2.08755 2.10815 2.10052 1.99497 1.70330 1.82124 1.66194 2.08940 2.06298 2.10815 1.90381 1.81134 1.92146 1.78830 1.90904 1.96410 1.97045 1.90144 1.84448 1.89840 1.88681 1.95850 1.95922 1.91307 2.14462 2.17305 1.96526 2.21154 2.21938 1.85226 1.89207 2.04514 2.34597 1.90813 1.94067 1.93333 1.88851 1.89011 1.90185 1.91191 1.93160 1.93438 1.89353 1.89560 1.89597 1.93673 1.91945 1.93641 1.89639 1.87649 1.89714 -0.35295 -2.66174 1.92141 0.90011 -3.06935 -1.23217 1.09452 -1.24503 -2.97685 1.66804 -2.52217 -0.50667 -2.99411 -0.88796 1.18814 0.29736 -2.87025 -0.00744 0.00624 -3.13753 3.12437 0.00599 3.02075 -1.17834 0.93921 1.03784 3.12193 -1.04370 -1.12350 0.96059 3.07814 -3.12780 -1.04071 1.06400 1.08888 -3.10721 -1.00250 -1.07489 1.01220 3.11691 0.02460 -3.12038 -3.14066 -0.00245 3.13567 -0.00321 -0.00252 -3.14139 -2.09644 0.00231 2.10179 1.04225 3.14100 -1.04270 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000029 0.005461 0.001288 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.933052e-07 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 3 3 4 5 6 7 7 8 9 9 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 12 3 4 5 6 9 10 11 8 13 11 14 17 18 15 19 20 12 13 16 21 22 23 24 25 26 27 28 29 1.9137 2.055 1.7045 1.7071 1.8146 1.5064 1.5013 1.3698 1.4737 1.405 1.3564 1.5269 1.1019 1.1043 1.5241 1.1071 1.1049 1.438 1.3844 1.4914 1.1066 1.1034 1.1033 1.1057 1.1028 1.1028 1.1047 1.1019 1.1047 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-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 A48 A49 A50 2 2 2 4 4 5 3 3 3 8 7 4 4 4 14 14 17 5 5 5 15 15 19 6 6 8 1 1 11 7 7 12 9 9 9 21 21 22 10 10 10 24 24 25 13 13 13 27 27 28 3 3 3 3 3 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 4 5 6 5 6 6 9 10 11 13 11 14 17 18 17 18 18 15 19 20 19 20 20 8 12 12 11 13 13 12 16 16 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 120.8004 120.3308 114.3051 97.6028 104.3303 95.2365 119.7446 118.2234 120.8059 109.0853 103.7784 110.0957 102.459 109.3621 112.545 112.8993 108.9494 105.6855 108.7604 108.1014 112.2197 112.2606 109.6091 122.8807 124.5018 112.6046 126.7028 127.1718 106.1252 108.4049 117.194 134.4009 109.312 111.1922 110.7819 108.1966 108.3031 108.973 109.5401 110.6714 110.8305 108.4935 108.6102 108.6351 110.9655 109.9776 110.9445 108.6542 107.5163 108.7006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 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 2 5 6 2 4 6 2 4 5 3 3 3 3 3 3 3 3 13 8 8 7 7 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 8 8 1 1 11 11 7 7 7 12 12 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 11 11 8 13 13 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 9 9 9 10 10 10 11 11 11 14 17 18 15 19 20 8 12 11 12 16 6 12 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 13 1 13 7 16 7 16 27 28 29 27 28 -20.1635 -152.4391 110.1415 51.6162 -175.8047 -70.5574 62.8054 -71.2427 -170.4809 95.4835 -144.5862 -29.1096 -171.565 -50.8876 68.0537 16.8626 -164.5444 -0.4144 0.3838 -179.7632 179.0416 0.2977 173.1958 -67.4132 53.9266 59.579 178.97 -59.6903 -64.2721 55.119 176.4587 -179.2067 -59.6261 60.9688 62.3977 -178.0217 -57.4269 -61.5837 57.9968 178.5917 1.3679 -178.7973 -179.9121 -0.0773 179.6375 -0.1795 -0.1963 -180.0133 -120.0232 0.2258 120.5192 59.7816 180.0306 -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 = 0.0001|-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 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 0 317.0326609999999 AuxInfo=1/0/N:14,15,16,9,10,13,12,11,1,8,4,5,7,6,3,2/E:(1,2)(4,5)(11,12)/CRV:6.3,7.3,8.3,10.2,15.4,16.1/rA:29BrS1P4OOOON2CCC3C3C3CCCHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;s7;s4;s5;s6s8;s1s11;s7s12;s9;s10;s13;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.773476 0.000000 4.993930 1.890150 0.000000 5.772491 3.086546 1.621716 0.000000 5.447132 3.045437 1.629231 2.465507 0.000000 3.303274 3.005268 1.717749 2.624235 2.464819 0.000000 4.081169 4.612738 4.301551 4.380981 5.713728 3.511827 0.000000 4.083401 3.431274 2.927452 3.042543 4.380198 2.393738 1.397225 0.000000 6.729900 3.365548 2.654609 1.468580 3.767998 3.736609 4.391491 3.210604 0.000000 5.301923 3.477062 2.632506 3.856854 1.473734 2.965852 6.382945 5.161364 5.112812 0.000000 2.942550 3.433877 2.596520 3.148471 3.727934 1.338524 2.210833 1.352502 3.860117 4.261385 0.000000 1.844649 4.663780 3.981238 4.550214 4.921534 2.462155 2.270806 2.305207 5.235693 5.192816 1.451669 0.000000 2.921099 5.220777 4.777151 5.104079 5.962215 3.527498 1.403360 2.272357 5.441833 6.384446 2.237875 1.377784 0.000000 7.989839 3.634115 3.343639 2.444237 4.134281 4.813169 5.766547 4.568686 1.513594 5.430922 5.148942 6.573306 6.836595 0.000000 6.368093 4.834610 3.868950 4.747283 2.328203 4.242705 7.730874 6.491062 6.047554 1.515162 5.577088 6.461352 7.701035 6.189407 0.000000 3.609469 6.565610 6.235455 6.515237 7.412053 4.962555 2.422021 3.621868 6.746219 7.772524 3.695717 2.626033 1.462563 8.151501 9.078224 0.000000 7.004306 4.419903 3.463108 1.977935 4.419148 4.243115 4.552263 3.545917 1.111128 5.830635 4.245786 5.501856 5.605250 2.193800 6.651951 6.821982 0.000000 6.425631 3.073583 2.819537 2.137371 4.251161 3.682127 3.614789 2.556989 1.107958 5.434752 3.484468 4.781531 4.790747 2.204529 6.565681 6.029000 1.809725 0.000000 5.782385 3.035006 2.853387 4.262060 2.121388 3.451609 6.595973 5.386410 5.310061 1.107196 4.615136 5.571596 6.675861 5.453373 2.189566 8.046472 6.176608 5.510115 0.000000 4.306454 3.804214 2.892057 4.170449 2.105649 2.546618 5.954724 4.876963 5.479423 1.107785 3.772234 4.452897 5.734978 6.052489 2.190953 7.055361 6.124795 5.672740 1.827696 0.000000 8.858592 4.555541 4.390179 3.370234 5.220011 5.775469 6.261896 5.205493 2.164828 6.528093 5.963354 7.342839 7.445814 1.097667 7.255777 8.674342 2.470751 2.677380 6.534445 7.140953 0.000000 8.068444 3.030701 3.296654 2.933010 4.138726 4.890723 5.927418 4.722413 2.189847 5.237758 5.260783 6.683437 6.974167 1.099947 6.086428 8.294663 3.115427 2.492393 5.039674 5.913643 1.764045 0.000000 8.280625 4.102212 3.509680 2.559928 3.851448 5.025441 6.498976 5.224856 2.171783 5.177276 5.590811 7.028461 7.452895 1.099726 5.683003 8.819328 2.635821 3.102735 5.296828 5.911358 1.768342 1.771421 0.000000 6.640908 5.527942 4.757521 5.772552 3.319875 4.951148 8.435317 7.262608 7.071020 2.171016 6.252548 6.981672 8.275055 7.213819 1.095877 9.595162 7.704336 7.521074 2.587337 2.554335 8.286439 7.033858 6.732644 0.000000 6.265373 5.416974 4.112199 4.702298 2.532780 4.280201 7.753424 6.545244 6.088588 2.168104 5.597653 6.424494 7.676765 6.358576 1.100393 9.032675 6.522781 6.698046 3.101889 2.548017 7.394163 6.442867 5.783619 1.778570 0.000000 7.317402 4.949720 4.125696 4.840738 2.593824 4.875574 8.264458 6.950386 6.003470 2.171700 6.198185 7.228110 8.393698 5.879445 1.099024 9.811284 6.635470 6.617406 2.520607 3.107211 6.900438 5.739916 5.253197 1.778666 1.761022 0.000000 3.632610 6.812177 6.684842 7.187599 7.825471 5.382605 3.167575 4.269211 7.467232 8.000306 4.194033 3.012983 2.129208 8.807706 9.339826 1.105771 7.663033 6.704640 8.181980 7.223621 9.378242 8.833982 9.485758 9.753054 9.379956 10.114344 0.000000 4.677879 6.906718 6.699867 6.825000 8.008250 5.622388 2.496657 3.872245 6.822764 8.491843 4.295464 3.485424 2.141854 8.204558 9.829471 1.103448 6.838886 6.018234 8.715822 7.864376 8.599859 8.364698 8.963147 10.410036 9.801165 10.489719 1.780221 0.000000 3.614124 7.345754 6.779548 6.952756 7.814601 5.375406 3.180131 4.277790 7.288694 8.178574 4.196212 3.006618 2.130013 8.750409 9.381609 1.105395 7.238640 6.685247 8.576035 7.398104 9.278159 8.993637 9.339887 9.883349 9.217462 10.166748 1.773967 1.781323 0.000000 0.4619139 0.2207737 0.1660087 -18.79617 -14.05658 -10.01523 -9.99214 -9.97080 -9.96062 -9.95603 -9.92281 -9.88949 -9.88607 -7.66985 -6.49600 -5.69472 -5.68201 -5.68199 -4.71197 -4.71157 -4.71086 -1.08206 -1.04246 -0.99244 -0.96539 -0.81445 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0.82282 0.84055 0.87315 0.88147 0.89114 0.89240 0.92457 0.94664 0.94931 0.97871 0.99193 1.01176 1.01799 1.04345 1.04805 1.07396 1.07994 1.08651 1.09387 1.11801 1.12275 1.14624 1.17487 1.21788 1.24536 1.27220 1.29482 1.39279 1.55743 1.61320 1.70431 1.79023 4.61362 4.70037 4.82096 5.14343 5.16572 5.21288 6.32872 7.38294 8.81451 22.29167 22.47455 22.49034 22.49166 22.61068 22.62436 22.63232 22.68723 31.47320 41.45192 41.47641 41.48997 41.56698 166.72561 191.57804 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 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|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 -88.06360 -76.51886 -18.86610 -18.82691 -18.80298 -18.79617 -14.05658 -10.01523 -9.99214 -9.97080 -9.96062 -9.95603 -9.92281 -9.88949 -9.88607 -7.66985 -6.49600 -5.69472 -5.68201 -5.68199 -4.71197 -4.71157 -4.71086 -1.08206 -1.04246 -0.99244 -0.96539 -0.81445 -0.80600 -0.74498 -0.73514 -0.70063 -0.69013 -0.67299 -0.61528 -0.58741 -0.56988 -0.56441 -0.51253 -0.49021 -0.47754 -0.45227 -0.44666 -0.43586 -0.42703 -0.41373 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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 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|18 H 1S|2S|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|29 H 1S|2S 1.21224 0.82034 1.38245 0.92342 1.37079 0.49758 0.15589 0.52373 0.03154 0.01394 0.02044 0.74109 1.22729 0.97794 1.00870 1.07743 0.91832 1.80419 1.80360 1.78943 0.21014 0.20997 0.21246 0.76993 0.76660 0.59152 0.83405 0.79060 0.38951 0.74225 1.22729 0.95425 1.02500 1.02368 0.38665 1.82877 1.83059 1.83427 0.16573 0.16479 0.16146 0.54808 0.57462 0.66136 0.43824 0.36742 0.28216 1.13233 0.85940 0.93650 0.94416 1.30825 1.00880 1.12999 0.51525 0.22370 0.38812 1.13236 0.85937 0.93638 0.95553 1.22262 1.03557 1.18400 0.44152 0.26321 0.42448 1.13229 0.85936 0.93791 0.92322 1.00181 1.18605 1.27808 0.22252 0.42736 0.46023 1.13260 0.85894 0.97980 0.90976 0.95795 1.15508 1.24902 0.18973 0.31862 0.43992 1.16010 0.82985 0.91959 0.79461 0.78287 1.04032 0.97664 0.07063 0.18672 0.31028 1.17444 0.81421 0.75296 0.59453 0.94749 0.64353 0.98804 0.08267 0.02989 0.22521 1.17443 0.81422 0.74966 0.60848 0.96052 0.72496 0.89545 0.13130 0.03766 0.11681 1.17431 0.81412 0.78707 0.14591 0.84053 0.87434 0.85456 -0.08320 0.01756 0.17482 1.17421 0.81409 0.71776 0.79649 0.90664 0.82573 0.90989 0.17043 -0.11595 0.30782 1.17444 0.81402 0.78032 0.26401 0.92647 0.77014 0.83404 -0.12972 -0.04673 0.16869 1.17419 0.81438 0.72664 0.67382 0.87330 0.92282 0.94091 0.12051 0.20050 0.22199 1.17420 0.81434 0.72794 0.67142 0.89952 0.91650 0.91355 0.17018 0.18910 0.19308 1.17411 0.81438 0.72313 0.72238 0.86837 0.95835 0.94084 0.12546 0.23555 0.21356 0.51212 0.25923 0.50558 0.22581 0.51181 0.26194 0.51231 0.24212 0.51012 0.26709 0.50896 0.24746 0.50794 0.25235 0.51121 0.27881 0.50875 0.25132 0.51019 0.25589 0.50314 0.24196 0.50307 0.23581 0.50325 0.24236 -1.6539 0.8779 0.0127 1.8725 -99.9098 -109.2355 -124.5920 0.8522 1.3672 -4.2442 11.3359 2.0103 -13.3463 0.8522 1.3672 -4.2442 -108.7832 -49.0877 -9.8688 21.9384 -6.0991 -12.3729 -23.2047 -18.5867 7.5065 -6.0740 -4091.5018 -2182.1528 -572.9257 263.3528 -92.4649 167.8350 -27.3202 -131.7965 -1.5854 -1076.6403 -862.7251 -483.1972 -9.1300 -29.6207 70.6504 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 0 317.0326609999999 AuxInfo=1/0/N:14,15,16,9,10,13,12,11,1,8,4,5,7,6,3,2/E:(1,2)(4,5)(11,12)/CRV:6.3,7.3,8.3,10.2,15.4,16.1/rA:29BrS1P4OOOON2CCC3C3C3CCCHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;s7;s4;s5;s6s8;s1s11;s7s12;s9;s10;s13;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.073854 0.000000 5.159347 2.054952 0.000000 6.046640 3.273411 1.704500 0.000000 5.582223 3.268017 1.707079 2.566979 0.000000 3.382190 3.253499 1.814608 2.780149 2.602374 0.000000 4.132062 4.997155 4.530921 4.672215 5.951814 3.559764 0.000000 4.170570 3.758254 3.089129 3.248321 4.562728 2.394447 1.473710 0.000000 6.954057 3.573623 2.778906 1.506388 3.958265 3.847231 4.620371 3.352668 0.000000 5.472624 3.730656 2.755386 4.005694 1.501332 3.177136 6.674405 5.406570 5.344482 0.000000 3.003257 3.765667 2.777603 3.390257 3.918955 1.369793 2.227934 1.356365 4.029650 4.513891 0.000000 1.913696 4.966977 4.133868 4.786787 5.072441 2.485096 2.262474 2.325296 5.403733 5.405455 1.438011 0.000000 2.963176 5.582763 4.986371 5.393131 6.165689 3.577272 1.404962 2.345154 5.663163 6.641666 2.256184 1.384427 0.000000 8.312318 3.968947 3.595416 2.486171 4.468948 5.052502 6.056462 4.789514 1.526860 5.820179 5.420497 6.830367 7.127523 0.000000 6.594580 5.067745 4.022924 4.926010 2.411245 4.505178 8.052628 6.766698 6.309812 1.524095 5.869376 6.719125 7.992983 6.588011 0.000000 3.613486 6.957092 6.474150 6.845624 7.630989 5.031946 2.472494 3.740422 7.020287 8.033354 3.739140 2.651420 1.491366 8.486291 9.369328 0.000000 7.116191 4.589685 3.556684 2.049263 4.613350 4.264227 4.590883 3.509757 1.101857 6.050353 4.272485 5.527983 5.657532 2.198970 6.945261 6.925132 0.000000 6.620806 3.131147 2.823099 2.142855 4.329288 3.709508 3.906182 2.724473 1.104338 5.557356 3.620427 4.941484 5.047700 2.205239 6.712998 6.360609 1.795532 0.000000 5.885710 3.208848 2.910740 4.364763 2.132769 3.585458 6.849574 5.591253 5.514745 1.107075 4.808667 5.723568 6.885028 5.856840 2.196498 8.264761 6.361919 5.585525 0.000000 4.495964 4.098260 3.036005 4.357994 2.122656 2.784165 6.254328 5.137019 5.723563 1.104924 4.044319 4.694206 6.009465 6.436187 2.195357 7.325499 6.333790 5.829737 1.807626 0.000000 9.061087 4.697374 4.560971 3.440320 5.555357 5.915283 6.371735 5.263221 2.161789 6.893324 6.094661 7.455051 7.569364 1.106571 7.689638 8.838281 2.531890 2.568515 6.881289 7.482110 0.000000 8.377062 3.319675 3.406963 2.812759 4.246796 5.066946 6.350151 5.031642 2.183340 5.430286 5.552045 6.977085 7.361824 1.103438 6.222198 8.751513 3.114769 2.538602 5.280113 6.137495 1.790162 0.000000 8.738172 4.690848 3.988554 2.698227 4.469480 5.444836 6.790782 5.486266 2.178055 5.867666 5.971456 7.379518 7.780874 1.103279 6.398861 9.163179 2.553297 3.115576 6.034090 6.555866 1.791236 1.796220 0.000000 6.858790 5.702760 4.884157 5.946103 3.387686 5.198545 8.731873 7.517330 7.318238 2.161672 6.525549 7.227778 8.547024 7.604068 1.105734 9.861360 7.982965 7.643002 2.548448 2.542636 8.697865 7.167660 7.456885 0.000000 6.507382 5.712927 4.322170 4.953147 2.650402 4.578339 8.102477 6.854063 6.411102 2.173828 5.920091 6.707436 7.991934 6.788179 1.102752 9.341267 6.889210 6.918465 3.109143 2.535716 7.893027 6.593563 6.488420 1.792277 0.000000 7.527208 5.122162 4.241421 4.966531 2.664202 5.104780 8.570718 7.202712 6.234735 2.175854 6.465625 7.460547 8.667115 6.254754 1.102777 10.091234 6.922766 6.722695 2.535159 3.109122 7.339269 5.818934 5.974278 1.793611 1.791468 0.000000 3.605469 7.165301 6.892847 7.489768 8.016630 5.433451 3.210942 4.374557 7.719575 8.237011 4.222350 3.027877 2.150233 9.141412 9.601530 1.104697 7.744440 6.996488 8.375825 7.472604 9.522974 9.293943 9.859977 9.987385 9.652890 10.363925 0.000000 4.677782 7.289092 6.932476 7.142658 8.230756 5.673823 2.519014 3.968865 7.086904 8.757268 4.317250 3.484949 2.135680 8.519528 10.123363 1.101860 6.924414 6.360703 8.944119 8.135945 8.735292 8.836594 9.252721 10.676355 10.115352 10.773961 1.792518 0.000000 3.606230 7.720838 6.993221 7.265223 7.992584 5.424889 3.213707 4.373745 7.544505 8.391266 4.221747 3.027002 2.149958 9.051119 9.630074 1.104681 7.337983 7.006987 8.745932 7.619039 9.437843 9.393646 9.633414 10.113777 9.483527 10.405579 1.781927 1.793025 0.000000 0.4241402 0.2030749 0.1536664 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= 196 196 196 196 197 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8385 NPrTT= 40544 LenC2= 7409 LenP2D= 22510. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 2.06D-03 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 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= 29 MxSgA2= 29. 1 Closed 1 1 1 -1419.51297744977 -1419.57790140749 -0.064923957716 -1419.84025130414 -0.262349896652 -1419.84629351085 -0.006042206705 -1419.89786289778 -0.051569386932 -1419.90025921845 -0.002396320672 -1419.90085464064 -0.000595422186 -1419.90092379570 -0.000069155059 -1419.90093045563 -0.000006659937 -1419.90093084984 -0.000000394205 -1419.90093089422 -0.000000044378 -1419.90093089943 -0.000000005217 -1419.90093090020 -0.000000000765 -1419.90093090028 -0.000000000083 -1419.90093090029 -0.000000000009 -1419.90093090 15 1.407193373293e+03 -6.225626126881e+03 1.957960865358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=218768972. IVT= 144671 IEndB= 144671 NGot= 402653184 MDV= 188128943 LenX= 188128943 LenY= 188087293 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.50684562e-01 3.45407537e-01 4.99865691e-03 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 35 16 15 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005613757 0.027477288 0.001386221 0.011747539 -0.027822970 -0.084940609 -0.001541024 0.015099954 0.026650314 -0.001495947 -0.017209327 0.025819621 0.023850365 0.018687611 0.014227898 -0.010017610 0.014822680 0.007150372 -0.019263095 0.003110612 -0.002896751 0.042031818 -0.004437870 0.006340212 -0.007780437 -0.016394722 0.017067864 0.007497408 0.010497667 0.006102532 -0.046702714 0.002652450 -0.002982702 0.014982249 -0.030780549 -0.000500788 -0.004230385 -0.002140046 -0.000530343 0.010227064 -0.005876980 -0.004414651 0.005586699 0.006745974 0.002932815 -0.021762314 0.004514794 -0.002945581 0.001654440 -0.005197314 -0.007108245 0.001405570 0.003027862 0.002153438 -0.002109541 0.000492861 -0.000168707 0.002125087 -0.000295429 -0.002384989 -0.001744802 -0.005518615 0.001446638 -0.001288087 0.002356875 -0.002512388 0.000065079 0.001393922 0.004069353 0.000794067 0.005597239 -0.003069073 -0.003468523 0.000702959 0.000946723 0.002009090 -0.002536721 -0.002515338 -0.000371556 0.000548182 -0.000060851 0.003769615 -0.000066117 0.000568490 -0.000356299 0.000547729 0.000168527 0.084940609 0.015069625 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1419.93842066175 -1419.93844958037 -0.000028918623 -1419.93844784197 0.000001738405 -1419.93845004541 -0.000002203445 -1419.93845005612 -0.000000010706 -1419.93845009304 -0.000000036921 -1419.93845009553 -0.000000002487 -1419.93845009571 -0.000000000182 -1419.93845009573 -0.000000000020 -1419.93845010 9 1.405872832269e+03 -6.108299977862e+03 1.900271658338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=218768972. IVT= 144671 IEndB= 144671 NGot= 402653184 MDV= 188128943 LenX= 188128943 LenY= 188087293 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= 20706 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 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 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 -88.074647 -76.524958 -18.861249 -18.826403 -18.808868 -18.807712 -14.061560 -10.018057 -9.998518 -9.975098 -9.965807 -9.959943 -9.927354 -9.898307 -9.892089 -7.675246 -6.493487 -5.701898 -5.687733 -5.687579 -4.709963 -4.709681 -4.709230 -1.053609 -1.003809 -0.966590 -0.942910 -0.809687 -0.795889 -0.730791 -0.719260 -0.690131 -0.680561 -0.673396 -0.604431 -0.576120 -0.564117 -0.554760 -0.516129 -0.484549 -0.468597 -0.442847 -0.437905 -0.433251 -0.424069 -0.411013 -0.405461 -0.390584 -0.385831 -0.379609 -0.372735 -0.362139 -0.354695 -0.351694 -0.343873 -0.335311 -0.332774 -0.328432 -0.306803 -0.306488 -0.294706 -0.289070 -0.274373 -0.263286 -0.260107 -0.244036 -0.231182 -0.224535 -0.221565 -0.095804 -0.068663 -0.061221 -0.036643 -0.024680 -0.006825 0.008538 0.020136 0.031747 0.043474 0.049426 0.072974 0.089735 0.096381 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22.611311 22.621611 22.679834 31.464390 41.423033 41.464558 41.466378 41.545445 166.632603 191.482339 121.096244 106.133142 29.116197 29.115919 29.117372 29.117343 22.047558 15.954665 15.956024 15.954875 15.960260 15.960227 15.955623 15.956564 15.956638 18.392889 15.610631 17.447968 17.469845 17.470006 14.678718 14.674661 14.676756 2.364810 2.551141 2.638868 2.667502 2.271426 1.120728 1.446483 1.812050 1.572429 1.969805 1.639714 2.016748 1.755128 1.548569 1.846876 1.855083 1.729116 1.688414 1.471236 1.319106 1.295580 1.290288 1.655772 1.532401 1.279621 1.408111 1.308126 1.615565 1.868656 1.715964 1.352761 1.558670 2.047166 1.318809 1.509724 1.270954 1.699851 1.793211 1.740834 1.550011 1.681686 2.219204 2.034635 1.343032 1.865030 1.875395 3.224149 2.154760 1.695799 2.633177 2.431516 2.836440 2.248995 2.433136 0.586552 0.230508 0.427347 2.112933 1.749100 1.802995 1.216660 1.217794 1.184464 1.368933 1.566484 1.009243 1.392847 1.229981 1.108672 1.114561 1.062409 1.733633 1.137616 1.184285 1.618595 1.392556 1.527844 1.496708 1.294789 1.261316 1.422992 1.409756 1.454373 1.385606 1.402094 1.406071 1.244404 1.435898 1.298293 1.410696 1.677054 2.132768 2.099112 2.112277 1.896577 1.680946 1.863555 1.622247 2.042208 3.053645 2.639163 2.401077 2.148958 1.485898 1.624014 1.737433 2.783363 2.383682 2.011777 2.482403 2.843548 2.482792 2.477366 2.349492 2.599105 2.177197 2.540199 2.730069 2.214078 2.405317 2.580565 2.410931 2.706372 2.647061 2.780057 2.700241 2.784066 2.786456 3.062639 2.966696 2.963059 2.911463 2.858201 2.956586 2.878220 2.780875 2.925810 3.012288 2.541089 2.760679 2.534770 2.595462 2.705739 2.666789 2.740513 3.066395 2.788603 2.946212 2.602981 2.876387 2.758689 4.236284 4.773589 5.143582 5.170480 5.408632 11.803199 11.470703 11.479360 13.835548 13.840832 13.769028 25.357955 29.494695 3.681994 57.407476 57.405664 57.404831 57.407841 57.386688 57.382019 57.381459 57.372430 80.067768 105.851799 105.846579 105.843644 105.842555 431.498783 494.993253 1.405872832269D+03 PT2461.300S 2017-11-15T13:36:05.000+01:00 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 29 Br S P O O O O N C C C C C C C C H H H H H H H H H H H H H 0.047635 -0.122761 0.783400 -0.446496 -0.455042 -0.428821 -0.191403 -0.071617 -0.252967 -0.213493 0.399986 -0.507111 0.444315 -0.669062 -0.669832 -0.776130 0.228657 0.268606 0.226254 0.245567 0.222795 0.243574 0.239704 0.209977 0.239935 0.233921 0.254902 0.261118 0.254387 0.00000 -18.80771 -14.06156 -10.01806 -9.99852 -9.97510 -9.96581 -9.95994 -9.92735 -9.89831 -9.89209 -7.67525 -6.49349 -5.70190 -5.68773 -5.68758 -4.70996 -4.70968 -4.70923 -1.05361 -1.00381 -0.96659 -0.94291 -0.80969 -0.79589 -0.73079 -0.71926 -0.69013 -0.68056 -0.67340 -0.60443 -0.57612 -0.56412 -0.55476 -0.51613 -0.48455 -0.46860 -0.44285 -0.43791 -0.43325 -0.42407 -0.41101 -0.40546 -0.39058 -0.38583 -0.37961 -0.37274 -0.36214 -0.35470 -0.35169 -0.34387 -0.33531 -0.33277 -0.32843 -0.30680 -0.30649 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5.14077 5.19744 6.26395 7.28966 8.38997 22.27900 22.46713 22.47784 22.48577 22.59924 22.61131 22.62161 22.67983 31.46439 41.42303 41.46456 41.46638 41.54544 166.63260 191.48234 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 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|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 -88.07465 -76.52496 -18.86125 -18.82640 -18.80887 -18.80771 -14.06156 -10.01806 -9.99852 -9.97510 -9.96581 -9.95994 -9.92735 -9.89831 -9.89209 -7.67525 -6.49349 -5.70190 -5.68773 -5.68758 -4.70996 -4.70968 -4.70923 -1.05361 -1.00381 -0.96659 -0.94291 -0.80969 -0.79589 -0.73079 -0.71926 -0.69013 -0.68056 -0.67340 -0.60443 -0.57612 -0.56412 -0.55476 -0.51613 -0.48455 -0.46860 -0.44285 -0.43791 -0.43325 -0.42407 -0.41101 -0.40546 -0.39058 -0.38583 -0.37961 -0.37274 -0.36214 -0.35470 -0.35169 -0.34387 -0.33531 -0.33277 -0.32843 -0.30680 -0.30649 -0.29471 -0.28907 -0.27437 -0.26329 -0.26011 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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 H 1S|2S|18 H 1S|2S|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|29 H 1S|2S 1.21446 0.80873 1.37690 0.91103 1.37186 0.51124 0.17087 0.53815 0.03167 0.01294 0.02141 0.74115 1.22720 0.97914 1.00862 1.08798 0.91562 1.80404 1.80319 1.78554 0.21098 0.21094 0.21372 0.75640 0.74794 0.52467 0.88669 0.86038 0.43481 0.74235 1.22714 0.95631 1.02440 1.03284 0.46934 1.82654 1.82833 1.83093 0.16675 0.16585 0.16302 0.50666 0.53400 0.59963 0.41104 0.34204 0.29485 1.13248 0.85931 0.94625 0.95373 1.29738 0.98685 1.10046 0.51659 0.25419 0.41195 1.13249 0.85929 0.94630 0.96228 1.20892 1.00997 1.16568 0.46048 0.28097 0.43978 1.13241 0.85928 0.94649 0.92896 0.96960 1.17206 1.26826 0.24757 0.44695 0.47561 1.13266 0.85891 0.98214 0.91845 0.94680 1.14049 1.24485 0.21982 0.31943 0.44880 1.16032 0.82965 0.93415 0.84084 0.72758 1.02518 0.97948 0.08821 0.18025 0.31851 1.17449 0.81422 0.75508 0.60549 0.93880 0.63353 0.98746 0.09108 0.02915 0.20954 1.17447 0.81423 0.75156 0.61157 0.95556 0.71094 0.89753 0.13352 0.04143 0.12530 1.17438 0.81410 0.79022 0.17523 0.83204 0.87283 0.84157 -0.06185 -0.00326 0.18018 1.17429 0.81409 0.72093 0.77581 0.89741 0.79993 0.91127 0.13194 -0.07366 0.30197 1.17449 0.81404 0.78171 0.28816 0.92475 0.76673 0.81588 -0.12273 -0.04323 0.17285 1.17423 0.81439 0.72777 0.67500 0.87283 0.90910 0.93832 0.12661 0.18249 0.22472 1.17422 0.81437 0.72761 0.67707 0.89479 0.90864 0.91645 0.16574 0.18192 0.19259 1.17415 0.81438 0.72447 0.72610 0.85067 0.95934 0.94292 0.12227 0.22611 0.21320 0.51399 0.24766 0.50880 0.23625 0.51205 0.26136 0.51351 0.24228 0.50587 0.27915 0.50730 0.25380 0.50802 0.25884 0.50608 0.28233 0.50783 0.25325 0.50809 0.25688 0.50298 0.23957 0.50388 0.23820 0.50302 0.24019 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 29 Br S P O O O O N C C C C C C C C H H H H H H H H H H H H H 0.030746 -0.199021 0.877985 -0.459183 -0.466168 -0.447189 -0.212350 -0.084168 -0.238837 -0.216112 0.384565 -0.453968 0.427352 -0.645458 -0.653403 -0.753601 0.238358 0.254948 0.226591 0.244208 0.214983 0.238897 0.233137 0.211587 0.238924 0.235021 0.257446 0.257924 0.256787 0.00000 -5.88927471e-01 4.15412727e-01 9.18380768e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4969 1.0559 0.2334 1.8466 -98.7611 -107.3690 -125.4815 1.8713 1.7502 -4.5414 11.7761 3.1682 -14.9443 1.8713 1.7502 -4.5414 -119.0761 -45.5144 5.3348 31.9485 2.6072 -7.3367 -24.2124 -18.2833 13.3236 -6.2386 -4386.1961 -2324.6158 -633.9297 294.7502 -73.9712 194.0235 -22.6024 -114.9665 7.7518 -1151.6062 -938.6252 -524.9662 -9.1971 -21.4759 74.0562 0 -1419.9384501 8.512E-9 4.633E-5 8.7552231,2.3554918,-11.110715,1.3912553,1.30124,-3.3764283 C01 [X(C8H13Br1N1O4P1S1)] -0.5889275 0.4154127 0.0918381 @ -0.000000012 -0.000056551 -0.000010511 0.000022408 -0.000066687 -0.000157413 -0.000117502 0.000128481 0.000014782 -0.000000547 -0.000067393 0.000146741 0.000022830 0.000063880 0.000040547 0.000054063 0.000000958 0.000106241 -0.000010319 -0.000023590 0.000012271 -0.000058096 0.000030699 0.000051415 0.000021087 0.000074555 -0.000054553 -0.000034718 -0.000065974 -0.000035829 0.000069167 -0.000054068 -0.000144402 -0.000010146 0.000088903 0.000014892 0.000006973 0.000018014 -0.000024612 -0.000048169 -0.000024337 0.000027788 -0.000015935 0.000017192 -0.000027957 0.000071722 -0.000033722 -0.000011910 0.000003705 0.000006662 -0.000000110 -0.000009825 -0.000020654 -0.000003481 0.000010223 0.000001557 0.000007318 0.000001171 -0.000000200 0.000008927 0.000024804 0.000000100 0.000009194 -0.000000722 -0.000007954 0.000011912 0.000011004 0.000004279 0.000006471 0.000002421 -0.000017030 0.000013898 0.000004500 0.000001709 0.000013503 0.000006279 -0.000004509 0.000015368 -0.000006635 0.000010865 -0.000005009 -0.000004590 0.000002980 -0.000019031 -0.000015141 -0.000008167 -0.000006452 317.0326609999999 AuxInfo=1/0/N:14,15,16,9,10,13,12,11,1,8,4,5,7,6,3,2/E:(1,2)(4,5)(11,12)/CRV:6.3,7.3,8.3,10.2,15.4,16.1/rA:29BrS1P4OOOON2CCC3C3C3CCCHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;s7;s4;s5;s6s8;s1s11;s7s12;s9;s10;s13;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000205854 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H13BrNO4PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.0326609999999 0 1 AuxInfo=1/0/N:14,15,16,9,10,13,12,11,1,8,4,5,7,6,3,2/E:(1,2)(4,5)(11,12)/CRV:6.3,7.3,8.3,10.2,15.4,16.1/rA:29BrS1P4OOOON2CCC3C3C3CCCHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;s7;s4;s5;s6s8;s1s11;s7s12;s9;s10;s13;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12724.inp" -scrdir="/scratch/" chk=000205854-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 000205854 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 79 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000281 0.000060 0.080738 0.031751 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.328720e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1382.2170727176 203 455 203 69 69 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 29 29 29 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 0 317.0326609999999 AuxInfo=1/0/N:14,15,16,9,10,13,12,11,1,8,4,5,7,6,3,2/E:(1,2)(4,5)(11,12)/CRV:6.3,7.3,8.3,10.2,15.4,16.1/rA:29BrS1P4OOOON2CCC3C3C3CCCHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;s7;s4;s5;s6s8;s1s11;s7s12;s9;s10;s13;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.073854 0.000000 5.159346 2.054952 0.000000 6.046639 3.273411 1.704500 0.000000 5.582222 3.268017 1.707079 2.566979 0.000000 3.382189 3.253499 1.814608 2.780149 2.602373 0.000000 4.132061 4.997155 4.530921 4.672215 5.951814 3.559764 0.000000 4.170569 3.758255 3.089130 3.248322 4.562729 2.394447 1.473710 0.000000 6.954056 3.573622 2.778905 1.506388 3.958264 3.847231 4.620371 3.352668 0.000000 5.472623 3.730656 2.755386 4.005693 1.501332 3.177135 6.674405 5.406570 5.344481 0.000000 3.003257 3.765666 2.777603 3.390257 3.918956 1.369793 2.227934 1.356366 4.029649 4.513890 0.000000 1.913696 4.966977 4.133867 4.786787 5.072441 2.485096 2.262474 2.325296 5.403733 5.405454 1.438011 0.000000 2.963176 5.582763 4.986370 5.393131 6.165689 3.577272 1.404961 2.345154 5.663163 6.641666 2.256184 1.384427 0.000000 8.312317 3.968947 3.595416 2.486171 4.468948 5.052502 6.056461 4.789514 1.526859 5.820178 5.420496 6.830367 7.127522 0.000000 6.594580 5.067745 4.022924 4.926009 2.411245 4.505178 8.052628 6.766699 6.309811 1.524095 5.869376 6.719125 7.992983 6.588011 0.000000 3.613485 6.957092 6.474150 6.845624 7.630989 5.031946 2.472494 3.740422 7.020287 8.033353 3.739139 2.651420 1.491366 8.486290 9.369328 0.000000 7.116191 4.589686 3.556684 2.049264 4.613350 4.264227 4.590883 3.509757 1.101858 6.050352 4.272486 5.527984 5.657532 2.198970 6.945261 6.925132 0.000000 6.620806 3.131147 2.823099 2.142855 4.329288 3.709509 3.906183 2.724474 1.104337 5.557356 3.620427 4.941485 5.047700 2.205238 6.712998 6.360609 1.795532 0.000000 5.885710 3.208847 2.910740 4.364762 2.132769 3.585458 6.849573 5.591253 5.514744 1.107075 4.808666 5.723567 6.885027 5.856839 2.196499 8.264760 6.361919 5.585524 0.000000 4.495965 4.098260 3.036005 4.357993 2.122655 2.784165 6.254328 5.137019 5.723562 1.104923 4.044319 4.694206 6.009465 6.436186 2.195357 7.325499 6.333790 5.829737 1.807625 0.000000 9.061086 4.697374 4.560971 3.440320 5.555357 5.915283 6.371735 5.263221 2.161789 6.893323 6.094661 7.455052 7.569364 1.106571 7.689638 8.838281 2.531890 2.568514 6.881289 7.482109 0.000000 8.377062 3.319675 3.406963 2.812758 4.246796 5.066946 6.350152 5.031643 2.183340 5.430286 5.552045 6.977086 7.361825 1.103438 6.222198 8.751512 3.114770 2.538602 5.280113 6.137495 1.790162 0.000000 8.738171 4.690847 3.988554 2.698227 4.469480 5.444836 6.790783 5.486266 2.178055 5.867666 5.971456 7.379518 7.780874 1.103279 6.398860 9.163179 2.553297 3.115576 6.034090 6.555865 1.791236 1.796220 0.000000 6.858790 5.702760 4.884157 5.946103 3.387686 5.198545 8.731873 7.517331 7.318238 2.161673 6.525549 7.227778 8.547024 7.604068 1.105734 9.861359 7.982965 7.643002 2.548448 2.542636 8.697865 7.167660 7.456884 0.000000 6.507381 5.712926 4.322170 4.953146 2.650401 4.578338 8.102476 6.854063 6.411101 2.173827 5.920090 6.707436 7.991934 6.788178 1.102752 9.341266 6.889209 6.918465 3.109144 2.535715 7.893026 6.593563 6.488419 1.792277 0.000000 7.527208 5.122161 4.241422 4.966530 2.664202 5.104780 8.570718 7.202712 6.234734 2.175854 6.465625 7.460547 8.667115 6.254754 1.102778 10.091233 6.922766 6.722695 2.535160 3.109122 7.339269 5.818933 5.974277 1.793612 1.791469 0.000000 3.605469 7.165301 6.892846 7.489769 8.016630 5.433451 3.210942 4.374557 7.719575 8.237010 4.222350 3.027877 2.150234 9.141411 9.601530 1.104698 7.744440 6.996488 8.375825 7.472604 9.522974 9.293944 9.859977 9.987385 9.652889 10.363925 0.000000 4.677782 7.289092 6.932476 7.142659 8.230756 5.673824 2.519014 3.968865 7.086904 8.757267 4.317250 3.484949 2.135680 8.519528 10.123363 1.101860 6.924414 6.360704 8.944118 8.135945 8.735292 8.836594 9.252721 10.676355 10.115352 10.773962 1.792519 0.000000 3.606230 7.720839 6.993221 7.265223 7.992585 5.424889 3.213707 4.373745 7.544505 8.391266 4.221747 3.027002 2.149959 9.051119 9.630074 1.104681 7.337983 7.006988 8.745932 7.619040 9.437843 9.393646 9.633414 10.113777 9.483527 10.405579 1.781928 1.793026 0.000000 C8H13BrNO4PS 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 0 317.0326609999999 AuxInfo=1/0/N:14,15,16,9,10,13,12,11,1,8,4,5,7,6,3,2/E:(1,2)(4,5)(11,12)/CRV:6.3,7.3,8.3,10.2,15.4,16.1/rA:29BrS1P4OOOON2CCC3C3C3CCCHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;s7;s4;s5;s6s8;s1s11;s7s12;s9;s10;s13;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4241402 0.2030749 0.1536664 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= 8385 NPrTT= 40544 LenC2= 7409 LenP2D= 22510. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 2.06D-03 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 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= 29 MxSgA2= 29. 1 Closed 1 1 1 -1419.53830794166 -1419.54538349906 -0.007075557401 -1419.84705604714 -0.301672548078 -1419.81196761128 0.035088435866 -1419.93357339708 -0.121605785801 -1419.93758320124 -0.004009804164 -1419.93820304372 -0.000619842478 -1419.93843348651 -0.000230442789 -1419.93844211994 -0.000008633429 -1419.93844476514 -0.000002645205 -1419.93844506157 -0.000000296423 -1419.93844509994 -0.000000038377 -1419.93844510421 -0.000000004271 -1419.93844510465 -0.000000000438 -1419.93844510473 -0.000000000073 -1419.93844510471 0.000000000014 -1419.93844510 16 1.405872906457e+03 -6.108300494884e+03 1.900272070605e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=218769304. IVT= 145003 IEndB= 145003 NGot= 402653184 MDV= 188128611 LenX= 188128611 LenY= 188086961 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652687 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=218633178. 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 88 vectors produced by pass 0 Test12= 1.03D-14 1.11D-09 XBig12= 2.84D+02 5.91D+00. AX will form 88 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.03D-14 1.11D-09 XBig12= 2.10D+02 3.77D+00. 87 vectors produced by pass 2 Test12= 1.03D-14 1.11D-09 XBig12= 2.51D+00 1.90D-01. 87 vectors produced by pass 3 Test12= 1.03D-14 1.11D-09 XBig12= 1.61D-03 4.41D-03. 64 vectors produced by pass 4 Test12= 1.03D-14 1.11D-09 XBig12= 2.94D-07 5.41D-05. 12 vectors produced by pass 5 Test12= 1.03D-14 1.11D-09 XBig12= 1.85D-11 4.48D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.11D-09 XBig12= 2.60D-15 7.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 428 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.724 0.774 185.457 -3.229 -3.730 124.974 283.778 12.431 336.780 -13.576 -28.391 280.655 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1523.400S 2017-11-15T13:42:42.000+01:00 -88.07463 -76.52496 -18.86124 -18.82640 -18.80887 -18.80771 -14.06155 -10.01805 -9.99850 -9.97508 -9.96581 -9.95995 -9.92735 -9.89831 -9.89210 -7.67524 -6.49349 -5.70189 -5.68772 -5.68757 -4.70996 -4.70968 -4.70923 -1.05360 -1.00380 -0.96659 -0.94291 -0.80968 -0.79588 -0.73078 -0.71926 -0.69014 -0.68056 -0.67339 -0.60443 -0.57612 -0.56412 -0.55475 -0.51613 -0.48455 -0.46860 -0.44284 -0.43790 -0.43325 -0.42407 -0.41101 -0.40546 -0.39058 -0.38583 -0.37961 -0.37274 -0.36214 -0.35469 -0.35170 -0.34387 -0.33531 -0.33278 -0.32843 -0.30680 -0.30649 -0.29470 -0.28907 -0.27437 -0.26328 -0.26011 -0.24403 -0.23118 -0.22452 -0.22156 -0.09580 -0.06865 -0.06121 -0.03664 -0.02468 -0.00681 0.00855 0.02014 0.03176 0.04345 0.04942 0.07297 0.08973 0.09639 0.09841 0.10978 0.11452 0.11893 0.12547 0.13257 0.15704 0.16201 0.16319 0.16568 0.17026 0.17217 0.18458 0.18576 0.19056 0.19398 0.19879 0.21796 0.22517 0.24330 0.24749 0.25385 0.26301 0.26710 0.26940 0.27818 0.28131 0.28602 0.29667 0.30179 0.31324 0.32155 0.33181 0.34382 0.35312 0.35440 0.38047 0.39780 0.40093 0.42279 0.42742 0.43850 0.44360 0.45030 0.45596 0.47550 0.48360 0.49000 0.51109 0.52794 0.53260 0.56925 0.57972 0.59483 0.60603 0.64000 0.64999 0.65879 0.69137 0.70448 0.71999 0.75831 0.79034 0.79835 0.81125 0.83543 0.85861 0.86955 0.88131 0.88798 0.90440 0.90680 0.94452 0.97147 0.98889 0.99975 1.01990 1.02880 1.04499 1.05577 1.06975 1.07555 1.09030 1.10150 1.11448 1.11998 1.14560 1.18317 1.22469 1.25169 1.27172 1.38256 1.54611 1.59832 1.68086 1.76414 4.56255 4.66376 4.77146 5.12495 5.14074 5.19744 6.26393 7.28966 8.38998 22.27902 22.46712 22.47784 22.48578 22.59925 22.61131 22.62160 22.67985 31.46440 41.42303 41.46456 41.46639 41.54544 166.63260 191.48235 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 29 Br S P O O O O N C C C C C C C C H H H H H H H H H H H H H 0.030735 -0.199075 0.878065 -0.459198 -0.466184 -0.447119 -0.212377 -0.084171 -0.238943 -0.216104 0.384565 -0.454013 0.427419 -0.645413 -0.653438 -0.753621 0.238378 0.254978 0.226571 0.244231 0.214997 0.238868 0.233145 0.211592 0.238932 0.235022 0.257447 0.257920 0.256790 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 Br S P O O O O N C C C C C C C C 0.030735 -0.199075 0.878065 -0.459198 -0.466184 -0.447119 -0.212377 -0.084171 0.254413 0.254699 0.384565 -0.454013 0.427419 0.041597 0.032109 0.018537 0.00000 6.83522789e-01 2.12756914e-01 -1.20350016e-01 1.91723960e+02 7.73728849e-01 1.85457335e+02 -3.22856275e+00 -3.73001448e+00 1.24974011e+02 -47.8643 -9.2663 -3.8080 -0.0010 0.0006 0.0014 5.2656 18.1338 29.2208 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 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|A|A|A -47.8542 16.8784 28.9801 33.0182 44.4306 53.0645 57.5583 71.5943 95.7330 110.3380 125.9340 143.9532 173.4361 204.7647 220.4076 231.8359 247.3703 250.7232 282.5468 299.5786 306.4628 367.6820 372.1927 402.4890 413.5512 432.2512 522.6973 573.7574 599.1688 643.4611 686.7091 689.0677 723.2584 758.3496 789.4179 813.3186 854.6690 866.6154 887.2343 921.6732 1001.1389 1017.3190 1035.7990 1038.1403 1062.3246 1093.7640 1106.7742 1134.2974 1143.8425 1207.0907 1257.3474 1264.8544 1351.8219 1358.0318 1382.1079 1390.6954 1396.2994 1404.1067 1435.1331 1456.2208 1457.7872 1459.3466 1465.6748 1467.1201 1477.7577 1483.0824 1487.2639 1597.1639 2989.6284 2993.9094 2994.8770 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1.0771 1.1962 4.0641 1.0631 1.0441 1.3157 1.3621 6.4471 1.4107 1.4274 1.5138 11.0385 1.3029 1.3014 1.3093 1.3997 1.3686 1.3587 1.3687 1.4066 15.0635 5.4575 5.5582 5.4806 5.5161 5.7339 6.1270 6.1250 6.1553 6.2125 6.1966 6.2787 6.3015 6.3309 0.1394 0.6175 1.0918 0.6218 1.3673 1.9734 2.3160 0.7395 1.8881 1.4592 2.9584 6.1554 6.3461 1.8443 0.2996 2.3584 1.2435 1.8551 18.9849 1.6197 7.0144 14.9567 7.8655 8.1402 3.2691 39.4464 25.8625 7.3289 147.7655 62.8095 12.5004 40.9599 115.8040 56.5619 6.2532 3.9840 14.6048 286.2004 101.5862 14.7468 177.3842 70.4245 35.4212 5.6494 112.0447 7.9866 6.5225 5.0166 9.3590 2.1519 0.1620 0.5196 7.2908 7.1753 3.9346 36.6480 28.5844 7.7242 422.3834 17.8771 12.8075 12.3502 28.1308 20.0018 5.3177 11.6050 12.0134 56.7551 19.9481 17.9692 8.4003 22.8800 12.0159 9.9623 7.0258 22.9711 4.7134 22.5708 3.9448 29.3562 22.8193 35 16 15 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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