Gaussian 09 GINC-KIMIK2069 CBGUSER 000221279 EM64L-G09RevD.01 30-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 207.9883999999999 0 1 AuxInfo=1/0/N:9,7,8,5,6,11,4,10,1,3,2/E:(2,3)(4,5)/CRV:8.3,10.1/rA:24BrOO1CCCCCCC3CHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2s3;s1s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25358.inp" -scrdir="/scratch/" chk=000221279.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 000221279 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 4 10 10 5 6 12 7 13 14 8 15 16 9 17 18 9 19 20 21 22 11 23 24 1.9442 1.4834 1.3661 1.2067 1.5295 1.5299 1.1103 1.5331 1.1081 1.108 1.5337 1.1057 1.1091 1.5353 1.1066 1.1076 1.5353 1.1075 1.1066 1.106 1.1073 1.5045 1.1094 1.1086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 2 5 5 6 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 2 2 3 1 1 1 10 10 23 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 5 6 12 6 12 12 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 3 11 11 10 23 24 23 24 24 118.2847 107.4532 102.455 107.6394 113.4889 112.1774 112.8402 110.1465 109.7105 109.9692 110.4871 110.592 105.8517 109.9833 110.2963 109.5047 110.8207 110.4847 105.668 111.3956 109.6343 109.8336 109.9828 109.9309 105.9166 111.3966 109.8935 109.5952 109.8597 109.9636 105.9885 111.3944 109.908 109.7039 109.8976 109.724 106.0727 123.3075 108.5178 128.1572 109.2148 108.0673 108.3221 111.8996 110.6303 108.6077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 D65 10 10 10 4 4 2 2 2 6 6 6 12 12 12 2 2 2 5 5 5 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 2 2 2 3 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 4186 NPrTT= 20556 LenC2= 4033 LenP2D= 14093. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 1.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00500 0.00519 0.00596 0.00617 0.01867 0.01919 0.02212 0.03696 0.03985 0.04022 0.04412 0.04618 0.04745 0.04812 0.04885 0.05495 0.05558 0.05951 0.05985 0.06100 0.07386 0.07518 0.07845 0.07895 0.08054 0.08098 0.08185 0.08358 0.08726 0.11949 0.12025 0.14027 0.14806 0.15931 0.15963 0.16899 0.17620 0.21047 0.21553 0.24149 0.25314 0.26121 0.27636 0.27731 0.27932 0.29043 0.29442 0.29691 0.32408 0.32602 0.32676 0.32698 0.32767 0.32825 0.32856 0.32863 0.32890 0.32924 0.32967 0.32997 0.33060 0.33574 0.36927 0.51006 0.90406 RFO step: Lambda=-6.22215580D-08. 1 2 3 0.00099796 0.00000116 0.00000000 0.00000112 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 D63 D64 D65 3.83297 2.85025 2.62076 2.36803 2.90873 2.89760 2.09349 2.92914 2.09338 2.08824 2.92861 2.08948 2.09295 2.92482 2.09039 2.09656 2.92608 2.09682 2.09057 2.09148 2.09662 2.86705 2.07490 2.07379 2.04469 1.91172 1.85312 1.87299 1.96427 1.91630 1.94208 1.91717 1.89744 1.91944 1.91697 1.93065 1.88156 1.92092 1.91835 1.89895 1.93384 1.91619 1.87475 1.94362 1.90942 1.90897 1.92897 1.90881 1.86219 1.94273 1.91113 1.91114 1.90716 1.92757 1.86232 1.94019 1.92211 1.90579 1.92231 1.90581 1.86600 2.18012 1.92485 2.17806 1.91696 1.84086 1.83985 1.95794 1.93109 1.97066 1.46466 -2.69325 -0.61481 0.05486 -3.10550 3.05187 0.95385 -1.10248 0.99479 -1.10323 3.12363 -1.17878 3.00639 0.95006 -3.08639 1.06222 -0.98613 -0.99504 -3.12960 1.10523 1.16429 -0.97028 -3.01863 -0.96812 -3.10560 1.14369 1.11801 -1.01947 -3.05337 -3.09027 1.05543 -0.97846 0.96726 -1.14334 3.10356 3.09265 0.98205 -1.05424 -1.12256 3.05002 1.01374 0.96632 3.10180 -1.13744 3.09251 -1.05520 0.98874 -1.14557 0.98991 3.03384 -0.96395 -3.09932 1.13980 1.14898 -0.98639 -3.03045 -3.09074 1.05707 -0.98699 1.51898 -0.52234 -2.74021 -1.64136 2.60051 0.38264 -0.00005 0.00010 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00006 -0.00001 0.00000 -0.00004 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -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 0.00000 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 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00035 0.00010 0.00000 0.00006 0.00004 0.00004 -0.00004 -0.00004 -0.00001 0.00000 -0.00005 0.00001 -0.00002 0.00005 0.00001 -0.00001 0.00008 0.00000 0.00000 -0.00002 -0.00001 0.00004 0.00001 0.00000 -0.00015 0.00003 -0.00012 -0.00014 0.00001 0.00011 0.00010 0.00005 -0.00011 0.00004 -0.00003 0.00004 0.00000 0.00008 0.00003 -0.00016 0.00006 0.00000 -0.00002 0.00001 -0.00003 0.00004 0.00007 -0.00008 -0.00001 0.00003 0.00005 -0.00003 -0.00008 0.00005 -0.00003 -0.00004 0.00001 -0.00003 0.00004 0.00001 0.00001 -0.00013 0.00015 -0.00002 0.00041 0.00005 0.00011 -0.00023 -0.00027 -0.00002 -0.00033 -0.00038 -0.00040 -0.00010 -0.00003 -0.00026 -0.00018 -0.00015 -0.00013 -0.00006 -0.00002 -0.00034 -0.00027 -0.00023 0.00021 0.00006 0.00016 0.00017 0.00002 0.00012 0.00039 0.00024 0.00034 0.00000 -0.00008 -0.00007 -0.00012 -0.00019 -0.00018 -0.00011 -0.00019 -0.00017 -0.00008 -0.00004 -0.00001 0.00005 0.00010 0.00012 0.00007 0.00011 0.00014 0.00002 0.00004 0.00004 0.00004 0.00006 0.00007 0.00001 0.00003 0.00004 0.00003 0.00002 -0.00002 0.00006 0.00005 0.00000 0.00000 0.00000 -0.00005 -0.00223 -0.00242 -0.00200 -0.00215 -0.00234 -0.00192 -0.00019 0.00026 0.00002 0.00001 -0.00004 -0.00012 0.00002 0.00002 0.00003 -0.00006 -0.00002 -0.00003 0.00004 -0.00004 -0.00001 0.00002 -0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00007 0.00002 0.00001 0.00003 0.00012 -0.00021 0.00007 -0.00010 0.00002 0.00010 -0.00006 0.00005 -0.00001 -0.00005 -0.00002 0.00009 -0.00008 -0.00001 0.00010 -0.00003 0.00001 0.00002 -0.00007 0.00008 0.00000 -0.00006 0.00003 0.00002 -0.00005 0.00005 0.00001 0.00002 -0.00007 0.00005 -0.00010 0.00000 0.00006 -0.00005 0.00003 0.00008 0.00009 -0.00007 -0.00002 0.00017 0.00003 0.00011 -0.00014 -0.00004 -0.00009 0.00024 0.00007 0.00011 0.00053 0.00045 -0.00002 0.00004 -0.00010 0.00022 0.00028 0.00014 0.00015 0.00021 0.00007 -0.00020 -0.00010 -0.00018 -0.00024 -0.00014 -0.00022 -0.00021 -0.00012 -0.00019 -0.00018 -0.00011 -0.00018 -0.00018 -0.00011 -0.00018 -0.00011 -0.00004 -0.00011 0.00026 0.00023 0.00014 0.00016 0.00014 0.00005 0.00018 0.00015 0.00006 0.00015 0.00001 0.00014 0.00016 0.00003 0.00016 0.00017 0.00003 0.00016 -0.00019 -0.00009 -0.00017 -0.00015 -0.00004 -0.00012 -0.00013 -0.00002 -0.00010 -0.00037 -0.00042 -0.00016 -0.00044 -0.00050 -0.00024 -0.00054 0.00036 0.00002 0.00007 -0.00001 -0.00008 -0.00002 -0.00002 0.00001 -0.00006 -0.00007 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00004 0.00001 -0.00012 0.00015 -0.00033 -0.00007 -0.00009 0.00013 0.00019 -0.00001 -0.00005 0.00003 -0.00008 0.00002 0.00010 0.00000 0.00002 -0.00006 0.00003 0.00001 0.00000 -0.00005 0.00005 0.00004 0.00000 -0.00005 0.00000 -0.00001 0.00010 -0.00002 -0.00006 -0.00002 0.00001 -0.00014 0.00001 0.00003 -0.00002 0.00004 0.00009 -0.00004 0.00008 -0.00004 0.00058 0.00008 0.00022 -0.00037 -0.00030 -0.00011 -0.00009 -0.00031 -0.00029 0.00043 0.00042 -0.00028 -0.00015 -0.00025 0.00009 0.00022 0.00012 -0.00019 -0.00006 -0.00016 0.00001 -0.00005 -0.00002 -0.00007 -0.00012 -0.00010 0.00018 0.00013 0.00015 -0.00019 -0.00019 -0.00025 -0.00030 -0.00031 -0.00037 -0.00023 -0.00023 -0.00029 0.00017 0.00019 0.00013 0.00022 0.00023 0.00017 0.00025 0.00026 0.00020 0.00017 0.00005 0.00019 0.00020 0.00009 0.00022 0.00018 0.00006 0.00020 -0.00017 -0.00007 -0.00020 -0.00009 0.00001 -0.00012 -0.00012 -0.00002 -0.00015 -0.00259 -0.00284 -0.00216 -0.00259 -0.00284 -0.00216 3.83243 2.85061 2.62077 2.36810 2.90873 2.89752 2.09347 2.92913 2.09339 2.08819 2.92854 2.08946 2.09297 2.92483 2.09038 2.09657 2.92610 2.09683 2.09056 2.09146 2.09661 2.86702 2.07494 2.07380 2.04457 1.91187 1.85279 1.87292 1.96418 1.91643 1.94227 1.91716 1.89739 1.91947 1.91689 1.93067 1.88166 1.92091 1.91837 1.89888 1.93387 1.91620 1.87476 1.94357 1.90948 1.90901 1.92897 1.90876 1.86219 1.94271 1.91123 1.91113 1.90710 1.92755 1.86234 1.94005 1.92212 1.90581 1.92229 1.90585 1.86609 2.18007 1.92493 2.17802 1.91754 1.84094 1.84006 1.95758 1.93078 1.97055 1.46456 -2.69357 -0.61510 0.05529 -3.10508 3.05159 0.95370 -1.10272 0.99488 -1.10301 3.12375 -1.17897 3.00633 0.94990 -3.08639 1.06218 -0.98615 -0.99511 -3.12973 1.10513 1.16446 -0.97015 -3.01848 -0.96831 -3.10579 1.14344 1.11770 -1.01978 -3.05374 -3.09050 1.05520 -0.97875 0.96743 -1.14315 3.10369 3.09286 0.98228 -1.05407 -1.12232 3.05029 1.01394 0.96649 3.10186 -1.13726 3.09271 -1.05511 0.98896 -1.14540 0.98997 3.03404 -0.96412 -3.09938 1.13961 1.14889 -0.98638 -3.03057 -3.09087 1.05705 -0.98714 1.51638 -0.52518 -2.74237 -1.64396 2.59767 0.38048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000014 0.005918 0.000998 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.017384e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 4 10 10 5 6 12 7 13 14 8 15 16 9 17 18 9 19 20 21 22 11 23 24 2.0283 1.5083 1.3868 1.2531 1.5392 1.5333 1.1078 1.55 1.1078 1.1051 1.5498 1.1057 1.1075 1.5477 1.1062 1.1095 1.5484 1.1096 1.1063 1.1068 1.1095 1.5172 1.098 1.0974 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 2 2 2 5 5 6 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 2 2 3 1 1 1 10 10 23 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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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 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 D63 D64 10 10 10 4 4 2 2 2 6 6 6 12 12 12 2 2 2 5 5 5 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 2 2 2 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 4 4 4 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 5 6 12 3 11 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 9 19 20 9 19 20 9 19 20 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 7 21 22 1 23 24 1 23 83.9187 -154.312 -35.2257 3.1434 -177.9322 174.8591 54.6515 -63.1672 56.9972 -63.2104 178.9709 -67.5391 172.2533 54.4346 -176.8373 60.8609 -56.5008 -57.0113 -179.3131 63.3252 66.7088 -55.5929 -172.9547 -55.4692 -177.9378 65.5284 64.0571 -58.4115 -174.9453 -177.0595 60.4719 -56.0619 55.4201 -65.5085 177.821 177.1957 56.2672 -60.4033 -64.3181 174.7534 58.0828 55.3663 177.7203 -65.1707 177.1875 -60.4585 56.6505 -65.6366 56.7174 173.8264 -55.2303 -177.5779 65.3059 65.8317 -56.5159 -173.6321 -177.0865 60.5659 -56.5504 87.0309 -29.9277 -157.0025 -94.0433 148.9982 -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|-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 0 207.9883999999999 AuxInfo=1/0/N:9,7,8,5,6,11,4,10,1,3,2/E:(2,3)(4,5)/CRV:8.3,10.1/rA:24BrOO1CCCCCCC3CHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2s3;s1s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.515903 0.000000 3.496417 2.265534 0.000000 4.762837 1.483404 2.748828 0.000000 4.790886 2.429154 3.251769 1.529486 0.000000 5.747378 2.349500 4.139956 1.529940 2.558394 0.000000 6.306058 3.783671 4.533701 2.510990 1.533126 2.974391 0.000000 7.054349 3.732685 5.200467 2.509329 2.972309 1.533697 2.536540 0.000000 7.079113 4.196919 5.492597 2.929622 2.534749 2.535255 1.535293 1.535316 0.000000 2.822933 1.366083 1.206674 2.446865 3.127492 3.615965 4.565263 4.908822 5.286916 0.000000 1.944236 2.331356 2.441891 3.735236 4.363948 4.623235 5.863916 6.057267 6.470177 1.504503 0.000000 5.238624 2.105108 2.457242 1.110315 2.203224 2.211849 2.908122 2.911456 3.476969 2.584748 4.017197 0.000000 4.398238 2.558872 3.768995 2.170357 1.108105 2.865923 2.183475 3.420027 2.848377 3.355791 4.288156 3.098417 0.000000 4.460073 2.761123 2.759498 2.173629 1.108049 3.508780 2.184767 3.969031 3.499034 2.953286 4.220623 2.474198 1.768172 0.000000 6.076947 2.640802 4.331848 2.176410 3.509438 1.105664 3.973423 2.186369 3.499453 3.782615 4.663476 2.493861 3.864841 4.334261 0.000000 5.484886 2.477916 4.604861 2.168872 2.860748 1.109123 3.415288 2.184714 2.844121 3.843749 4.569379 3.104468 2.724239 3.862579 1.764941 0.000000 6.626184 4.580183 5.195591 3.471137 2.171440 3.975258 1.106591 3.494853 2.177809 5.261890 6.486275 3.906514 2.486166 2.531115 5.019024 4.238140 0.000000 6.830623 4.203518 4.522847 2.817722 2.174763 3.408500 1.107616 2.835636 2.177912 4.806535 6.230370 2.776261 3.094320 2.485966 4.228739 4.109981 1.767374 0.000000 7.563729 4.152854 5.225118 2.813696 3.402733 2.175922 2.833271 1.107469 2.176911 5.150263 6.421157 2.777300 4.110295 4.217113 2.494429 3.096656 3.840024 2.683765 0.000000 7.810550 4.509442 6.171635 3.469892 3.974249 2.171406 3.494690 1.106550 2.177554 5.767121 6.784376 3.911115 4.245461 5.016468 2.528864 2.490113 4.332251 3.841529 1.768061 0.000000 8.145256 5.266759 6.421504 3.933315 3.491791 3.492304 2.176406 2.176293 1.105995 6.316451 7.546359 4.314011 3.851690 4.336807 4.338227 3.848029 2.517589 2.488410 2.488074 2.516353 0.000000 6.937312 4.347873 5.912099 3.356467 2.828281 2.827408 2.174790 2.175069 1.107334 5.521161 6.522045 4.148556 2.694232 3.845268 3.840909 2.687485 2.486284 3.090052 3.089614 2.487099 1.768488 0.000000 2.519685 2.406258 3.294404 3.882463 4.673029 4.409799 6.119187 5.922282 6.470920 2.177037 1.109433 4.317326 4.473059 4.778331 4.330763 4.179648 6.798162 6.584288 6.389024 6.495100 7.564383 6.417537 0.000000 2.522758 3.212492 2.711186 4.523411 5.248483 5.441023 6.716867 6.866284 7.373729 2.160548 1.108639 4.579935 5.297656 4.994687 5.332267 5.502179 7.370623 6.954717 7.105439 7.603458 8.425158 7.514315 1.801347 0.000000 1.8346141 0.3052569 0.2953623 -9.89770 -9.89627 -9.89571 -9.89553 -9.89302 -1.03582 -0.95353 -0.78216 -0.76316 -0.69456 -0.68031 -0.65085 -0.57346 -0.55705 -0.50667 -0.50537 -0.46428 -0.43934 -0.42948 -0.41898 -0.39727 -0.39569 -0.39015 -0.37021 -0.35329 -0.34763 -0.34211 -0.33088 -0.30595 -0.30232 -0.28519 -0.28150 -0.27451 -0.26033 -0.25476 -0.24737 -0.23310 -0.07964 -0.00898 0.04084 0.04801 0.05878 0.06409 0.09460 0.10218 0.10922 0.11675 0.11715 0.12007 0.13873 0.14355 0.15074 0.16291 0.16985 0.17460 0.18030 0.18715 0.20061 0.20745 0.21106 0.21442 0.22484 0.22980 0.24682 0.26270 0.26533 0.28491 0.29781 0.29965 0.30408 0.31205 0.33050 0.35088 0.35819 0.36647 0.37174 0.38337 0.40532 0.41920 0.42140 0.44381 0.45305 0.45886 0.48028 0.48600 0.50037 0.51246 0.52921 0.54162 0.55422 0.63928 0.66808 0.67938 0.69083 0.73921 0.80674 0.83665 0.85526 0.87470 0.90190 0.90970 0.95642 0.96428 0.97354 1.01364 1.02213 1.06073 1.08545 1.10066 1.10470 1.13155 1.16561 1.17479 1.19669 1.20997 1.25436 1.33721 1.38287 1.44150 1.64450 1.75744 6.45465 22.37559 22.45410 22.56901 22.57832 22.59758 22.65241 22.67027 22.68436 41.52027 41.53070 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80484 -18.76742 -10.03665 -9.96290 -9.96005 -9.89770 -9.89627 -9.89571 -9.89553 -9.89302 -1.03582 -0.95353 -0.78216 -0.76316 -0.69456 -0.68031 -0.65085 -0.57346 -0.55705 -0.50667 -0.50537 -0.46428 -0.43934 -0.42948 -0.41898 -0.39727 -0.39569 -0.39015 -0.37021 -0.35329 -0.34763 -0.34211 -0.33088 -0.30595 -0.30232 -0.28519 -0.28150 -0.27451 -0.26033 -0.25476 -0.24737 -0.23310 -0.07964 -0.00898 0.04084 0.04801 0.05878 0.06409 0.09460 0.10218 0.10922 0.11675 0.11715 0.12007 0.13873 0.14355 0.15074 0.16291 0.16985 0.17460 0.18030 0.18715 0.20061 0.20745 0.21106 0.21442 0.22484 0.22980 0.24682 0.26270 0.26533 0.28491 0.29781 0.29965 0.30408 0.31205 0.33050 0.35088 0.35819 0.36647 0.37174 0.38337 0.40532 0.41920 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0.11806 0.09994 0.07122 -0.37795 0.46154 -0.16743 -0.39417 0.00862 -0.27822 -0.02231 0.25424 -0.50748 0.17759 -1.29280 -1.28912 0.13464 -0.03908 0.32670 -0.60720 0.10214 0.26657 -2.11093 -0.07071 -0.22352 -0.47540 0.25382 -0.40422 0.54350 0.36362 -0.02636 0.11791 0.01845 -0.08818 -0.22421 0.15773 -0.18693 -0.09285 0.01925 -0.00867 -0.12791 0.02769 0.00990 0.00041 0.00532 -0.02313 0.02537 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.21352 0.77154 1.32155 1.12429 1.21352 0.50398 0.32608 0.40773 0.02549 0.02177 0.02546 1.13237 0.85928 0.94977 0.89364 0.99038 1.22795 1.21779 0.13906 0.44407 0.39998 1.13245 0.85922 0.97409 0.83618 1.31478 1.03676 1.06010 0.42699 0.31796 0.23446 1.17449 0.81401 0.74993 0.55327 0.71297 0.90010 0.92398 -0.01965 0.03186 0.14380 1.17425 0.81421 0.72384 0.62659 0.89295 0.86753 0.91954 0.11206 0.11211 0.19389 1.17426 0.81419 0.72377 0.63142 0.86608 0.89398 0.91556 0.06926 0.16938 0.19455 1.17427 0.81425 0.72212 0.62685 0.85329 0.90248 0.91023 0.05633 0.15716 0.19077 1.17427 0.81427 0.72261 0.61856 0.87400 0.88101 0.91094 0.11730 0.09669 0.19221 1.17428 0.81428 0.72317 0.62247 0.90001 0.85995 0.90386 0.15174 0.06114 0.18232 1.17453 0.81404 0.80868 0.17112 0.85787 0.78775 0.84542 0.00266 0.13222 0.06544 1.17431 0.81413 0.71765 0.89797 0.91380 0.85011 0.88495 0.20078 0.16927 0.19805 0.51185 0.23643 0.51018 0.27272 0.51224 0.24864 0.51431 0.27151 0.51020 0.27267 0.51453 0.27635 0.51376 0.28396 0.51407 0.28706 0.51515 0.27694 0.51548 0.27733 0.51362 0.29251 0.50186 0.19303 0.50182 0.20184 -2.3690 -1.6114 -0.4018 2.8931 -76.1387 -73.0392 -79.7836 -5.9610 -0.8140 -1.6665 0.1818 3.2813 -3.4631 -5.9610 -0.8140 -1.6665 -81.9176 -21.8717 70.7161 -17.4550 -25.2746 27.4158 -35.8542 -7.7400 21.2611 -3.8775 -3130.6901 -476.2639 -478.2403 -41.7200 263.8133 8.2078 21.7084 228.1973 16.0850 -567.2133 -619.0126 -152.2515 -4.1530 68.7014 8.5910 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.9883999999999 AuxInfo=1/0/N:9,7,8,5,6,11,4,10,1,3,2/E:(2,3)(4,5)/CRV:8.3,10.1/rA:24BrOO1CCCCCCC3CHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2s3;s1s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.505865 0.000000 3.674939 2.341539 0.000000 4.780820 1.508286 2.810708 0.000000 4.859673 2.489314 3.363574 1.539235 0.000000 5.811360 2.432012 4.209518 1.533345 2.555425 0.000000 6.397218 3.857238 4.554847 2.528200 1.550036 2.987006 0.000000 7.146902 3.821570 5.212185 2.526476 2.989313 1.549754 2.554147 0.000000 7.224169 4.318225 5.542042 2.959440 2.558484 2.558020 1.547745 1.548413 0.000000 2.916183 1.386844 1.253107 2.471319 3.209569 3.682823 4.610401 4.952588 5.375531 0.000000 2.028322 2.384143 2.458011 3.795995 4.478905 4.768312 5.967941 6.188785 6.651373 1.517177 0.000000 5.267228 2.120561 2.457702 1.107826 2.179804 2.193406 2.829792 2.842859 3.403761 2.571832 4.035410 0.000000 4.586715 2.674114 4.001491 2.165786 1.107767 2.816049 2.189741 3.390555 2.836863 3.555472 4.548012 3.083336 0.000000 4.463056 2.761880 2.862500 2.180034 1.105051 3.506917 2.197745 3.988813 3.519912 2.987441 4.247912 2.481699 1.788001 0.000000 6.092188 2.672472 4.367252 2.174546 3.508244 1.105704 3.989018 2.200308 3.521868 3.801935 4.750294 2.505671 3.816307 4.336372 0.000000 5.608969 2.619065 4.752469 2.161587 2.816840 1.107542 3.390272 2.188753 2.837495 3.998346 4.840087 3.093161 2.624010 3.817377 1.783893 0.000000 6.743565 4.661147 5.234320 3.486820 2.182986 3.988966 1.106186 3.517038 2.195350 5.326751 6.613197 3.831760 2.508982 2.532824 5.034615 4.212615 0.000000 6.848210 4.211169 4.427191 2.809448 2.185076 3.404760 1.109454 2.838634 2.182949 4.751843 6.217486 2.658657 3.101029 2.505951 4.228547 4.076889 1.777549 0.000000 7.587849 4.180601 5.133868 2.811197 3.409704 2.186535 2.839083 1.109589 2.182407 5.103249 6.443282 2.676896 4.079649 4.230241 2.512106 3.101372 3.850067 2.673334 0.000000 7.925343 4.610354 6.194385 3.484515 3.990159 2.184083 3.516303 1.106280 2.194988 5.827910 6.951133 3.848780 4.210918 5.033922 2.536753 2.507380 4.362797 3.850158 1.777823 0.000000 8.286003 5.376731 6.428473 3.960515 3.518189 3.517891 2.190764 2.191494 1.106765 6.378658 7.703389 4.226534 3.848340 4.362248 4.365035 3.849061 2.541120 2.501140 2.499236 2.541427 0.000000 7.132840 4.497369 6.024723 3.379108 2.836805 2.837418 2.180725 2.181329 1.109483 5.666936 6.783020 4.086898 2.665190 3.848329 3.849848 2.667134 2.503794 3.094256 3.093883 2.502613 1.780554 0.000000 2.551083 2.500756 3.300268 3.993857 4.859039 4.632814 6.320130 6.148590 6.765351 2.182954 1.097992 4.365969 4.802520 4.858771 4.465018 4.566554 7.031199 6.657950 6.491457 6.766070 7.840726 6.806174 0.000000 2.549849 3.300578 2.648132 4.599748 5.311731 5.635701 6.752263 7.010834 7.519084 2.163346 1.097401 4.620700 5.502956 4.947436 5.520663 5.823780 7.401324 6.866074 7.136054 7.801290 8.535297 7.741879 1.829760 0.000000 1.7637496 0.2959126 0.2863130 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= 136 136 136 136 136 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4186 NPrTT= 20556 LenC2= 4025 LenP2D= 14011. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 1.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 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= 136 136 136 136 136 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -475.610652386208 -475.593888269806 0.016764116402 -475.776829565455 -0.182941295649 -475.720807016944 0.056022548511 -475.859232219751 -0.138425202807 -475.881124958293 -0.021892738542 -475.881428924261 -0.000303965968 -475.881512436453 -0.000083512192 -475.881515146257 -0.000002709804 -475.881515329289 -0.000000183031 -475.881515349207 -0.000000019918 -475.881515350259 -0.000000001052 -475.881515350339 -0.000000000080 -475.881515350344 -0.000000000005 -475.881515350 14 4.651432302185e+02 -2.336540520715e+03 7.797723707126e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=46074847. IVT= 76549 IEndB= 76549 NGot= 402653184 MDV= 357892305 LenX= 357892305 LenY= 357873095 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.32035787e-01 -6.33979356e-01 -1.58084702e-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 35 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010200727 0.016233955 -0.014647383 -0.002422033 -0.010625337 -0.013939414 0.011227096 0.036522568 0.060394347 0.002944371 -0.006148140 -0.006364996 0.004004901 0.007866904 0.002791971 -0.003287371 -0.003132443 0.001454515 -0.003492629 0.008652720 0.000303551 -0.007597025 -0.006334831 -0.000755286 -0.007304080 0.002366160 -0.000392791 -0.003246216 -0.030711581 -0.042578311 0.006844882 -0.027857431 0.009767992 -0.003306306 0.002014471 -0.001869386 -0.002046212 -0.003551604 -0.000195756 -0.000949705 -0.001464495 0.000716767 0.001028792 0.000380248 0.001788735 0.000200977 0.003617664 0.001182247 0.000384832 0.000411589 0.000023773 -0.000311956 -0.001305186 0.001227549 0.000330549 0.001078068 0.001512091 -0.000280641 -0.000484665 0.000028140 -0.000898888 0.000305030 0.000444950 0.001507493 -0.000417027 -0.001335355 -0.000736933 0.007350712 0.002947599 -0.002794623 0.005232654 -0.002505549 0.060394347 0.011962371 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -475.890507810272 -475.890605926160 -0.000098115888 -475.890604792131 0.000001134028 -475.890606416720 -0.000001624589 -475.890606613545 -0.000000196824 -475.890606630075 -0.000000016531 -475.890606630961 -0.000000000886 -475.890606630986 -0.000000000025 -475.890606631008 -0.000000000021 -475.890606631 9 4.646940886291e+02 -2.319320850949e+03 7.714359105798e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=46074847. IVT= 76549 IEndB= 76549 NGot= 402653184 MDV= 357892305 LenX= 357892305 LenY= 357873095 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.21553 0.76994 1.32639 1.15271 1.16286 0.52854 0.37329 0.38455 0.02616 0.02202 0.02614 1.13242 0.85925 0.95163 0.90975 0.98276 1.22393 1.20400 0.15956 0.44680 0.39128 1.13255 0.85914 0.97788 0.86011 1.31331 1.01928 1.03774 0.44273 0.33674 0.24843 1.17451 0.81401 0.74823 0.55607 0.70253 0.89508 0.92884 -0.03073 0.03498 0.13609 1.17427 0.81422 0.72452 0.62936 0.88969 0.86272 0.91710 0.11841 0.10869 0.18661 1.17427 0.81421 0.72381 0.63477 0.85823 0.89654 0.91477 0.06948 0.17074 0.18840 1.17430 0.81427 0.72232 0.63275 0.84521 0.90122 0.90766 0.05739 0.15802 0.18714 1.17430 0.81428 0.72276 0.62634 0.86791 0.87693 0.90871 0.12082 0.09513 0.18959 1.17430 0.81429 0.72291 0.62853 0.89461 0.85386 0.90522 0.14293 0.06371 0.18796 1.17464 0.81407 0.80972 0.20224 0.84803 0.76790 0.82627 0.00380 0.13844 0.06399 1.17440 0.81411 0.72428 0.88681 0.90811 0.84582 0.85885 0.18121 0.19460 0.19100 0.51232 0.25185 0.51078 0.28092 0.51296 0.25137 0.51351 0.27314 0.51117 0.27810 0.51424 0.27624 0.51279 0.28661 0.51302 0.28878 0.51466 0.27684 0.51467 0.27995 0.51285 0.29431 0.50558 0.19397 0.50488 0.19300 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 Br O O C C C C C C C C H H H H H H H H H H H H H 0.011878 -0.261375 -0.227918 0.040392 -0.425590 -0.445221 -0.400278 -0.396769 -0.388317 0.350898 -0.779174 0.235830 0.208306 0.235666 0.213346 0.210724 0.209521 0.200598 0.198201 0.208500 0.205382 0.192841 0.300444 0.302115 0.00000 -9.98181179e-01 -6.08936187e-01 -1.20559497e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5371 -1.5478 -0.3064 2.9877 -75.0938 -73.0841 -80.8581 -5.9213 0.0885 -1.7662 1.2516 3.2612 -4.5128 -5.9213 0.0885 -1.7662 -84.5301 -17.9368 73.1757 -19.1776 -24.3911 32.0328 -38.3338 -4.9824 23.1138 -4.0169 -3219.8831 -471.7134 -507.9000 -27.0521 287.0906 21.9994 21.3711 234.9659 11.6022 -584.9911 -641.9692 -158.4690 -4.3708 72.4899 16.9639 0 -475.8906066 7.039E-9 3.285E-5 0.9305047,2.4246568,-3.3551615,-4.4023694,0.0657935,-1.3131423 C01 [X(C8H13Br1O2)] -0.9981812 -0.6089362 -0.1205595 @ -0.000010819 0.000002199 0.000026498 0.000066615 -0.000056807 -0.000059928 -0.000014841 0.000022289 0.000015580 -0.000108533 0.000062341 0.000060438 0.000008568 0.000006628 0.000009177 0.000042743 -0.000007790 -0.000014114 -0.000005888 -0.000010622 0.000014900 0.000029260 -0.000029705 0.000009627 -0.000025688 -0.000011102 -0.000014572 0.000049410 -0.000035367 0.000002696 0.000016212 0.000139752 -0.000075651 0.000015657 -0.000007093 -0.000006135 -0.000024245 0.000003652 0.000006452 -0.000030196 -0.000005951 0.000008480 0.000016162 -0.000001117 -0.000020229 0.000007641 0.000004952 -0.000012019 -0.000028168 -0.000016044 0.000023140 -0.000015479 -0.000026401 0.000012465 0.000005038 -0.000022763 -0.000003333 0.000013781 -0.000021577 -0.000006829 -0.000001396 -0.000035928 0.000014332 -0.000002374 -0.000014890 0.000011680 -0.000003283 0.000029139 -0.000006285 -0.000000174 0.000032203 0.000003629 207.9883999999999 AuxInfo=1/0/N:9,7,8,5,6,11,4,10,1,3,2/E:(2,3)(4,5)/CRV:8.3,10.1/rA:24BrOO1CCCCCCC3CHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2s3;s1s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000221279 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H13BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.9883999999999 0 1 AuxInfo=1/0/N:9,7,8,5,6,11,4,10,1,3,2/E:(2,3)(4,5)/CRV:8.3,10.1/rA:24BrOO1CCCCCCC3CHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2s3;s1s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25943.inp" -scrdir="/scratch/" chk=000221279-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 000221279 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 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 (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| 0.000421 0.000108 0.088129 0.028193 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.390334e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 607.3002202120 137 311 137 42 42 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 24 24 24 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 0 207.9883999999999 AuxInfo=1/0/N:9,7,8,5,6,11,4,10,1,3,2/E:(2,3)(4,5)/CRV:8.3,10.1/rA:24BrOO1CCCCCCC3CHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2s3;s1s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.505865 0.000000 3.674939 2.341540 0.000000 4.780820 1.508287 2.810710 0.000000 4.859673 2.489314 3.363575 1.539236 0.000000 5.811359 2.432012 4.209518 1.533344 2.555425 0.000000 6.397218 3.857238 4.554847 2.528200 1.550035 2.987006 0.000000 7.146901 3.821570 5.212185 2.526475 2.989313 1.549754 2.554147 0.000000 7.224169 4.318225 5.542043 2.959439 2.558484 2.558020 1.547746 1.548413 0.000000 2.916182 1.386844 1.253108 2.471319 3.209569 3.682823 4.610401 4.952588 5.375532 0.000000 2.028322 2.384142 2.458011 3.795996 4.478905 4.768312 5.967940 6.188785 6.651374 1.517177 0.000000 5.267228 2.120562 2.457702 1.107827 2.179804 2.193406 2.829792 2.842859 3.403761 2.571832 4.035410 0.000000 4.586715 2.674113 4.001491 2.165786 1.107767 2.816048 2.189741 3.390555 2.836863 3.555471 4.548012 3.083335 0.000000 4.463055 2.761881 2.862500 2.180034 1.105052 3.506917 2.197745 3.988813 3.519912 2.987441 4.247912 2.481699 1.788001 0.000000 6.092188 2.672473 4.367253 2.174545 3.508244 1.105704 3.989018 2.200308 3.521867 3.801935 4.750294 2.505672 3.816307 4.336372 0.000000 5.608969 2.619065 4.752470 2.161587 2.816840 1.107542 3.390272 2.188753 2.837495 3.998346 4.840087 3.093161 2.624010 3.817377 1.783893 0.000000 6.743565 4.661147 5.234320 3.486821 2.182987 3.988967 1.106186 3.517038 2.195351 5.326751 6.613197 3.831760 2.508982 2.532824 5.034615 4.212615 0.000000 6.848210 4.211169 4.427191 2.809448 2.185076 3.404760 1.109454 2.838634 2.182950 4.751843 6.217486 2.658657 3.101029 2.505951 4.228547 4.076889 1.777549 0.000000 7.587849 4.180602 5.133869 2.811196 3.409704 2.186536 2.839083 1.109588 2.182407 5.103249 6.443282 2.676896 4.079649 4.230241 2.512107 3.101372 3.850067 2.673334 0.000000 7.925343 4.610355 6.194386 3.484514 3.990160 2.184083 3.516304 1.106280 2.194987 5.827910 6.951133 3.848780 4.210918 5.033923 2.536753 2.507380 4.362798 3.850159 1.777823 0.000000 8.286003 5.376731 6.428474 3.960515 3.518189 3.517891 2.190764 2.191494 1.106765 6.378658 7.703389 4.226534 3.848340 4.362248 4.365035 3.849061 2.541120 2.501140 2.499235 2.541427 0.000000 7.132840 4.497369 6.024723 3.379107 2.836804 2.837418 2.180725 2.181329 1.109483 5.666936 6.783020 4.086898 2.665190 3.848329 3.849848 2.667133 2.503795 3.094256 3.093882 2.502612 1.780554 0.000000 2.551083 2.500755 3.300267 3.993856 4.859039 4.632813 6.320129 6.148589 6.765351 2.182953 1.097991 4.365968 4.802519 4.858771 4.465017 4.566554 7.031199 6.657949 6.491457 6.766070 7.840726 6.806173 0.000000 2.549848 3.300578 2.648133 4.599749 5.311732 5.635701 6.752263 7.010835 7.519085 2.163346 1.097401 4.620700 5.502956 4.947436 5.520664 5.823780 7.401324 6.866074 7.136054 7.801291 8.535298 7.741879 1.829760 0.000000 C8H13BrO2 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 0 207.9883999999999 AuxInfo=1/0/N:9,7,8,5,6,11,4,10,1,3,2/E:(2,3)(4,5)/CRV:8.3,10.1/rA:24BrOO1CCCCCCC3CHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2s3;s1s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.7637496 0.2959126 0.2863130 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= 4186 NPrTT= 20556 LenC2= 4025 LenP2D= 14011. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 1.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 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= 136 136 136 136 136 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -475.623039807803 -475.545140894586 0.077898913217 -475.734295161704 -0.189154267118 -475.332479386728 0.401815774977 -475.862827050659 -0.530347663931 -475.888094124365 -0.025267073706 -475.890520135537 -0.002426011172 -475.890622404984 -0.000102269447 -475.890631292505 -0.000008887520 -475.890632269402 -0.000000976898 -475.890632334000 -0.000000064598 -475.890632339982 -0.000000005982 -475.890632340701 -0.000000000719 -475.890632340764 -0.000000000063 -475.890632340764 -0.000000000001 -475.890632341 15 4.646939966723e+02 -2.319320683673e+03 7.714358344483e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=46075075. IVT= 76777 IEndB= 76777 NGot= 402653184 MDV= 357892077 LenX= 357892077 LenY= 357872867 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652803 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=46005518. 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 74 vectors produced by pass 0 Test12= 5.32D-15 1.33D-09 XBig12= 1.13D+02 3.47D+00. AX will form 74 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.32D-15 1.33D-09 XBig12= 8.59D+01 1.73D+00. 72 vectors produced by pass 2 Test12= 5.32D-15 1.33D-09 XBig12= 1.94D-01 4.67D-02. 72 vectors produced by pass 3 Test12= 5.32D-15 1.33D-09 XBig12= 9.55D-05 9.82D-04. 38 vectors produced by pass 4 Test12= 5.32D-15 1.33D-09 XBig12= 5.89D-09 7.94D-06. 3 vectors produced by pass 5 Test12= 5.32D-15 1.33D-09 XBig12= 2.28D-13 6.72D-08. 1 vectors produced by pass 6 Test12= 5.32D-15 1.33D-09 XBig12= 1.48D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 332 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.965 5.982 97.567 -0.594 1.569 86.435 168.331 18.876 163.963 1.103 13.944 168.406 (Enter /mnt/data/applications/G09/g09/l716.exe) PT806.100S 2017-11-30T12:47:27.000+01:00 -18.81297 -18.77124 -10.04292 -9.96940 -9.96263 -9.90190 -9.90138 -9.89958 -9.89892 -9.89709 -1.01591 -0.93982 -0.77026 -0.75825 -0.69125 -0.67859 -0.65510 -0.57200 -0.55715 -0.50997 -0.50622 -0.45977 -0.43768 -0.42009 -0.41984 -0.39791 -0.39569 -0.39407 -0.36692 -0.35488 -0.34402 -0.34089 -0.32773 -0.30822 -0.30151 -0.28657 -0.28262 -0.27825 -0.25970 -0.25559 -0.24809 -0.23391 -0.09985 -0.01910 0.03793 0.04826 0.05106 0.05905 0.09263 0.10154 0.10728 0.11123 0.11215 0.11757 0.13178 0.14318 0.14519 0.16422 0.16762 0.17370 0.18032 0.18646 0.19459 0.19744 0.20481 0.20559 0.21727 0.22312 0.23796 0.26211 0.26649 0.28379 0.29619 0.29796 0.30056 0.30789 0.32650 0.34354 0.35419 0.36279 0.36390 0.38301 0.39848 0.41238 0.42009 0.43635 0.45116 0.45532 0.46922 0.47609 0.48286 0.50905 0.51553 0.52221 0.55274 0.62256 0.67080 0.68785 0.69843 0.72763 0.80041 0.83498 0.84514 0.85967 0.89861 0.91221 0.95306 0.96031 0.97148 1.01956 1.02889 1.06182 1.09344 1.10422 1.10637 1.13106 1.16032 1.17438 1.19623 1.21098 1.23418 1.30455 1.38294 1.43137 1.63840 1.75284 6.20313 22.35763 22.45120 22.56463 22.56892 22.59447 22.64653 22.65968 22.67629 41.51312 41.52228 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 Br O O C C C C C C C C H H H H H H H H H H H H H 0.011864 -0.261333 -0.227886 0.040446 -0.425576 -0.445310 -0.400448 -0.396804 -0.388175 0.350848 -0.779180 0.235812 0.208313 0.235661 0.213361 0.210755 0.209551 0.200644 0.198210 0.208504 0.205363 0.192822 0.300444 0.302113 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br O O C C C C C C C C 0.011864 -0.261333 -0.227886 0.276258 0.018397 -0.021194 0.009747 0.009911 0.010010 0.350848 -0.176623 0.00000 9.59387822e-01 3.15733089e-01 -6.01311743e-01 1.26964820e+02 5.98190938e+00 9.75669058e+01 -5.93571912e-01 1.56938500e+00 8.64345047e+01 -2.2153 -0.0008 -0.0004 -0.0004 9.7142 17.2878 28.4365 43.1085 64.0753 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 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 26.7580 42.4514 63.7358 90.8426 143.1257 202.3861 222.2823 282.8427 326.5538 335.8887 428.6067 439.1132 451.0530 501.1913 536.5966 639.7926 725.1689 787.1781 791.3037 823.0583 857.6481 882.6539 894.1911 904.1421 924.2724 944.3406 997.7925 1044.4711 1055.1512 1081.1203 1087.8826 1109.7730 1152.5285 1200.1587 1219.6748 1232.2819 1240.9208 1255.3700 1261.2422 1302.1543 1310.9283 1333.0244 1338.7656 1341.5039 1351.4936 1363.1525 1425.1389 1464.1896 1466.5814 1467.7339 1474.4761 1483.4103 1626.9345 2972.5406 2974.1053 2975.9969 2990.5554 2992.4990 3010.3151 3036.8533 3038.7574 3046.8786 3057.4009 3066.1879 3083.3097 3181.0342 5.4765 4.6846 6.5382 3.3395 6.8328 3.4854 1.8430 3.5803 2.0037 4.0672 3.2926 3.2040 2.1855 3.0593 2.7328 4.8616 7.2698 1.7371 1.7897 3.5222 2.0016 1.9103 1.7257 1.7132 1.7664 4.5894 2.7301 1.8549 1.0984 1.3578 1.2973 2.6868 2.2961 1.5120 1.6086 1.6471 1.3110 1.2801 1.3108 1.2105 1.3241 1.3551 1.4882 1.4602 1.5364 1.4732 1.1184 1.0861 1.0909 1.0907 1.0833 1.0975 10.6646 1.0660 1.0615 1.0627 1.0610 1.0643 1.0825 1.0957 1.0980 1.1012 1.1029 1.1030 1.0556 1.1125 0.0023 0.0050 0.0156 0.0162 0.0825 0.0841 0.0537 0.1688 0.1259 0.2704 0.3564 0.3640 0.2620 0.4528 0.4636 1.1725 2.2524 0.6342 0.6602 1.4058 0.8674 0.8769 0.8130 0.8251 0.8891 2.4114 1.6015 1.1923 0.7205 0.9350 0.9046 1.9497 1.7970 1.2832 1.4099 1.4736 1.1894 1.1886 1.2285 1.2093 1.3407 1.4188 1.5715 1.5483 1.6534 1.6129 1.3384 1.3718 1.3825 1.3844 1.3876 1.4229 16.6316 5.5497 5.5318 5.5455 5.5909 5.6153 5.7799 5.9535 5.9737 6.0230 6.0743 6.1100 5.9129 6.6324 0.6684 0.7604 0.6494 1.6547 1.4487 6.3371 0.3375 1.5652 2.3454 3.6167 3.9576 2.2702 0.6697 8.7377 14.5138 13.3480 0.0937 2.6059 3.1414 3.6690 4.2044 2.7012 10.0158 8.9757 3.6894 91.6978 70.9323 0.2262 0.3117 73.8931 61.3707 0.4429 1.5406 1.6475 160.0169 123.1884 1.6030 2.7833 1.8913 4.8375 0.4119 0.3717 1.6155 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