Gaussian 09 GINC-KIMIK2073 CBGUSER 000102858 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 219.99909999999988 0 1 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,12,1,2,3/CRV:9.3,12.1/rA:29BrOO1CCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s2s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27793.inp" -scrdir="/scratch/" chk=000102858.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102858 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 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 10 12 29 12 5 6 13 14 7 15 16 8 17 18 9 19 20 10 21 22 11 23 24 12 25 26 27 28 1.9632 1.3585 0.981 1.2244 1.5316 1.5323 1.0973 1.0954 1.53 1.097 1.097 1.5336 1.0974 1.0969 1.5293 1.0965 1.0968 1.5251 1.0982 1.0977 1.5206 1.0961 1.0962 1.5123 1.0931 1.0947 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 12 5 5 5 6 6 13 4 4 4 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 11 11 23 1 1 1 8 8 12 9 9 9 26 26 27 2 2 3 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 10 10 10 11 11 11 11 11 11 12 12 12 29 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 8 12 25 12 25 25 26 27 28 27 28 28 3 10 10 111.8835 115.8259 108.8401 107.5588 108.5769 109.4077 106.2131 113.441 109.0702 108.6675 109.1108 109.5678 106.7669 115.6915 108.4134 109.0393 108.1075 109.3212 105.8101 111.182 109.6312 109.3996 109.8631 109.516 107.1602 114.2348 107.7646 108.6749 110.1169 109.4738 106.257 111.5116 109.8298 109.9074 109.2418 109.023 107.2242 108.9007 105.934 104.6384 112.386 113.4803 110.9027 110.9986 110.9786 110.2604 108.3129 108.0928 108.0927 122.5151 112.1012 125.3483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D66 D67 D68 D69 D70 D71 29 29 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 8 8 25 25 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 3 10 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 1 12 25 1 12 25 1 12 25 26 27 28 26 27 28 26 27 28 2 3 2 3 2 3 -0.6214 -178.5619 -176.5602 -54.7262 61.3122 60.8175 -177.3486 -61.3102 -53.8532 67.9807 -175.9809 177.5697 -60.8515 53.8983 -59.669 61.9097 176.6595 55.8436 177.4223 -67.8278 -176.2913 62.0333 -55.2067 61.8974 -59.778 -177.0179 -54.6654 -176.3408 66.4192 -58.0173 179.2798 64.5343 -179.7597 57.5374 -57.2081 65.5065 -57.1964 -171.9419 178.4157 -60.3399 57.3945 -60.0442 61.2002 178.9346 57.3994 178.6438 -63.6218 -177.9688 -60.9134 65.9292 -56.555 60.5004 -172.657 59.9159 176.9713 -56.1861 -60.3457 60.1602 179.9007 178.0683 -61.4259 58.3147 61.19 -178.3042 -58.5636 -144.5623 37.567 96.6268 -81.244 -31.5849 150.5443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 174 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= 5565 NPrTT= 27084 LenC2= 5114 LenP2D= 17053. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 1.72D-03 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00285 0.00313 0.00348 0.00365 0.00375 0.00490 0.00494 0.02192 0.03368 0.03456 0.03471 0.03507 0.03549 0.03602 0.03981 0.04675 0.04724 0.04792 0.04813 0.04835 0.04897 0.04978 0.05543 0.05613 0.06193 0.08178 0.08373 0.08445 0.08456 0.08465 0.08644 0.11041 0.12022 0.12203 0.12265 0.12290 0.12299 0.12515 0.15442 0.15915 0.15993 0.16001 0.16430 0.17614 0.20887 0.21615 0.21851 0.21979 0.22055 0.22395 0.22920 0.24858 0.25848 0.28632 0.29254 0.29440 0.29514 0.29626 0.29892 0.30787 0.33715 0.33828 0.33905 0.33950 0.33985 0.34016 0.34027 0.34059 0.34086 0.34109 0.34125 0.34182 0.34268 0.34272 0.34311 0.34522 0.35458 0.39221 0.51005 0.86644 RFO step: Lambda=-7.44889945D-09. 1 2 0.00086037 0.00000038 0.00000023 0.00000001 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 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 A51 A52 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 D66 D67 D68 D69 D70 D71 3.88638 2.64373 1.88185 2.36005 2.92083 2.92310 2.09820 2.09682 2.92044 2.09796 2.09796 2.93747 2.09426 2.09344 2.92119 2.09809 2.09815 2.89215 2.08732 2.08954 2.91787 2.09621 2.09612 2.87643 2.07686 2.09093 2.09092 2.08915 1.91190 1.96568 1.90638 1.89689 1.90851 1.92605 1.85707 1.97744 1.90749 1.90586 1.90742 1.90743 1.85414 2.00260 1.89980 1.91988 1.86939 1.91377 1.85167 1.97697 1.90880 1.90844 1.90561 1.90600 1.85398 1.96949 1.91103 1.91190 1.89584 1.89131 1.88220 1.97120 1.90516 1.90547 1.91172 1.91228 1.85434 1.91636 1.84004 1.79247 1.98339 1.99150 1.92411 1.93733 1.93664 1.94656 1.87797 1.88114 1.88142 2.14439 1.93259 2.20603 -0.05778 3.10265 -3.13325 -1.00178 1.01964 1.02581 -3.12590 -1.10449 -0.99352 1.13795 -3.12382 -3.01825 -0.92432 1.09761 -0.89533 1.19860 -3.06266 1.14168 -3.04758 -1.02566 -3.13887 1.01453 -1.00886 1.01279 -1.11699 -3.14038 -1.00945 -3.13923 1.12056 -1.08565 3.08372 1.02300 3.08682 0.97301 -1.08771 1.08491 -1.02890 -3.08962 -3.14108 -1.01002 1.01011 -1.00952 1.12154 -3.14151 1.01073 -3.14139 -1.12126 3.08095 -1.14645 1.07993 -1.07982 0.97597 -3.08084 0.96059 3.01638 -1.04042 -1.04787 1.03949 3.13735 3.10795 -1.08789 1.00997 1.08030 -3.11553 -1.01767 -1.55065 1.61060 2.63309 -0.48884 0.37224 -2.74970 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00009 0.00001 -0.00002 0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00008 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00008 0.00000 0.00001 0.00007 0.00005 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00005 -0.00002 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00008 0.00003 -0.00006 -0.00006 0.00005 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00004 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00008 -0.00008 -0.00008 0.00015 0.00019 0.00014 0.00014 0.00018 0.00013 0.00015 0.00019 0.00014 0.00002 0.00001 0.00002 0.00003 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00018 -0.00019 -0.00023 -0.00018 -0.00019 -0.00023 -0.00019 -0.00020 -0.00024 0.00018 0.00019 0.00018 0.00018 0.00020 0.00018 0.00018 0.00019 0.00018 -0.00030 -0.00026 -0.00029 -0.00026 -0.00021 -0.00024 -0.00024 -0.00019 -0.00022 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00063 -0.00067 -0.00061 -0.00065 -0.00053 -0.00057 -0.00005 -0.00002 0.00001 0.00000 0.00000 0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 0.00007 -0.00002 -0.00004 -0.00005 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00006 -0.00005 0.00001 -0.00006 0.00006 -0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00003 0.00003 -0.00009 0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00004 -0.00003 0.00007 -0.00007 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00005 -0.00002 0.00015 0.00000 0.00001 0.00001 0.00003 0.00003 0.00004 0.00005 0.00006 0.00006 0.00010 0.00002 -0.00003 0.00010 0.00002 -0.00004 0.00008 0.00000 -0.00005 0.00009 0.00009 0.00007 0.00008 0.00008 0.00006 0.00009 0.00008 0.00007 -0.00062 -0.00054 -0.00055 -0.00055 -0.00047 -0.00047 -0.00052 -0.00044 -0.00044 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 -0.00024 -0.00029 -0.00034 -0.00025 -0.00031 -0.00035 -0.00031 -0.00036 -0.00041 0.00006 0.00007 0.00007 0.00006 0.00008 0.00007 0.00005 0.00007 0.00006 -0.00007 0.00010 -0.00006 0.00012 0.00001 0.00018 -0.00014 -0.00001 -0.00001 0.00002 0.00001 0.00007 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00006 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00006 -0.00002 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00005 0.00002 0.00001 0.00011 -0.00007 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00008 -0.00002 -0.00011 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00006 0.00010 -0.00013 -0.00008 0.00008 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00005 -0.00005 -0.00002 0.00011 -0.00004 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00025 0.00021 0.00011 0.00024 0.00020 0.00009 0.00023 0.00020 0.00009 0.00011 0.00010 0.00009 0.00011 0.00010 0.00010 0.00010 0.00008 0.00008 -0.00080 -0.00073 -0.00077 -0.00073 -0.00066 -0.00070 -0.00070 -0.00063 -0.00068 0.00017 0.00019 0.00018 0.00019 0.00021 0.00020 0.00020 0.00022 0.00021 -0.00054 -0.00055 -0.00063 -0.00051 -0.00052 -0.00060 -0.00054 -0.00055 -0.00063 0.00007 0.00007 0.00008 0.00005 0.00006 0.00006 0.00006 0.00007 0.00007 -0.00070 -0.00056 -0.00067 -0.00053 -0.00052 -0.00038 3.88624 2.64372 1.88184 2.36007 2.92084 2.92317 2.09820 2.09681 2.92044 2.09795 2.09797 2.93743 2.09426 2.09347 2.92120 2.09808 2.09815 2.89221 2.08733 2.08953 2.91789 2.09621 2.09612 2.87645 2.07686 2.09093 2.09092 2.08916 1.91185 1.96574 1.90636 1.89688 1.90846 1.92604 1.85710 1.97743 1.90750 1.90585 1.90743 1.90743 1.85415 2.00258 1.89976 1.91990 1.86940 1.91389 1.85160 1.97697 1.90881 1.90842 1.90562 1.90599 1.85399 1.96950 1.91110 1.91188 1.89573 1.89133 1.88221 1.97123 1.90515 1.90546 1.91173 1.91226 1.85434 1.91637 1.84010 1.79257 1.98325 1.99142 1.92419 1.93733 1.93665 1.94657 1.87797 1.88112 1.88141 2.14440 1.93264 2.20598 -0.05780 3.10275 -3.13329 -1.00181 1.01961 1.02580 -3.12591 -1.10449 -0.99354 1.13793 -3.12383 -3.01799 -0.92410 1.09771 -0.89509 1.19880 -3.06257 1.14191 -3.04739 -1.02557 -3.13876 1.01463 -1.00877 1.01291 -1.11689 -3.14029 -1.00935 -3.13915 1.12064 -1.08645 3.08299 1.02223 3.08609 0.97235 -1.08842 1.08421 -1.02953 -3.09030 -3.14091 -1.00983 1.01029 -1.00934 1.12175 -3.14132 1.01093 -3.14117 -1.12105 3.08041 -1.14700 1.07930 -1.08033 0.97545 -3.08143 0.96005 3.01583 -1.04105 -1.04780 1.03956 3.13742 3.10800 -1.08783 1.01003 1.08036 -3.11546 -1.01760 -1.55135 1.61003 2.63243 -0.48938 0.37172 -2.75009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.004429 0.000860 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.350167e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 10 12 29 12 5 6 13 14 7 15 16 8 17 18 9 19 20 10 21 22 11 23 24 12 25 26 27 28 2.0566 1.399 0.9958 1.2489 1.5456 1.5468 1.1103 1.1096 1.5454 1.1102 1.1102 1.5544 1.1082 1.1078 1.5458 1.1103 1.1103 1.5305 1.1046 1.1057 1.5441 1.1093 1.1092 1.5221 1.099 1.1065 1.1065 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A51 A52 12 5 5 5 6 6 13 4 4 4 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 11 11 23 1 1 1 8 8 12 9 9 9 26 26 27 2 2 3 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 10 10 10 11 11 11 11 11 11 12 12 12 29 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 8 12 25 12 25 25 26 27 28 27 28 28 3 10 10 109.5436 112.6254 109.2275 108.6837 109.3493 110.3546 106.4025 113.2992 109.2913 109.1977 109.2871 109.2875 106.2346 114.7406 108.8508 110.0013 107.1082 109.6512 106.093 113.2719 109.3664 109.3453 109.1835 109.2057 106.2254 112.8433 109.4937 109.5436 108.6234 108.364 107.8423 112.9416 109.1574 109.1751 109.5338 109.5654 106.2458 109.7996 105.4266 102.7009 113.6397 114.1044 110.2433 111.0007 110.9612 111.5297 107.5996 107.7815 107.7975 122.8648 110.729 126.3963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 29 29 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 8 8 25 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 12 12 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 3 10 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 1 12 25 1 12 25 1 12 25 26 27 28 26 27 28 26 27 28 2 3 2 3 2 -3.3105 177.7686 -179.5221 -57.3975 58.4209 58.7746 -179.1008 -63.2824 -56.9246 65.2 -178.9816 -172.9327 -52.9595 62.8883 -51.2985 68.6746 -175.4775 65.4132 -174.6137 -58.7658 -179.8443 58.1283 -57.8036 58.0288 -63.9987 -179.9306 -57.8373 -179.8648 64.2033 -62.2033 176.6844 58.6137 176.8616 55.7493 -62.3213 62.1608 -58.9515 -177.0221 -179.9709 -57.8699 57.875 -57.8414 64.2596 -179.9955 57.9107 -179.9884 -64.2435 176.5253 -65.6869 61.8754 -61.8691 55.9187 -176.519 55.038 172.8258 -59.6119 -60.0383 59.5581 179.7566 178.0722 -62.3313 57.8672 61.8966 -178.5069 -58.3084 -88.8456 92.2805 150.8652 -28.0087 21.3276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.99909999999988 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,12,1,2,3/CRV:9.3,12.1/rA:29BrOO1CCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s2s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.947882 0.000000 3.031194 2.265565 0.000000 4.958137 3.440232 4.783676 0.000000 6.437018 4.253560 5.828218 1.531581 0.000000 4.287674 3.263696 3.886853 1.532293 2.595843 0.000000 7.311491 5.018109 6.895069 2.559454 1.529952 3.952353 0.000000 2.849528 3.280979 3.225799 2.595653 3.977707 1.533612 5.152847 0.000000 8.761023 6.189188 8.080341 3.905470 2.523938 5.119762 1.529274 6.467564 0.000000 1.963201 2.382998 2.434939 3.127456 4.542897 2.568662 5.464499 1.525096 6.871124 0.000000 9.757761 7.209196 9.242084 5.078529 3.877995 6.434702 2.521136 7.673359 1.520555 7.929053 0.000000 2.787747 1.358490 1.224394 3.718263 4.833041 3.076667 5.798032 2.523872 7.059116 1.512347 8.161868 0.000000 5.047812 4.282799 5.479238 1.097293 2.152954 2.150179 2.801792 2.832983 4.186348 3.461922 5.197631 4.396123 0.000000 4.626727 2.728729 4.400405 1.095387 2.134917 2.159457 2.726866 2.816637 4.168237 2.765769 5.164131 3.226187 1.753604 0.000000 6.639901 3.902098 5.509480 2.155670 1.096959 2.804732 2.154764 4.237126 2.770738 4.688551 4.183320 4.628940 3.056375 2.506800 0.000000 6.962216 5.128939 6.448824 2.150497 1.096982 2.847783 2.160635 4.287154 2.720115 5.151049 4.136167 5.539900 2.475213 3.038786 1.760957 0.000000 4.991651 4.321662 4.720609 2.148178 2.840660 1.097450 4.269299 2.145357 5.258793 3.489541 6.636188 4.058530 2.472337 3.054787 3.143204 2.652602 0.000000 4.627248 2.818296 3.434683 2.155833 2.798405 1.096872 4.212055 2.160611 5.217997 2.859209 6.595724 2.787863 3.053916 2.532761 2.560117 3.141095 1.750273 0.000000 7.106900 4.536230 6.604899 2.822766 2.161053 4.236846 1.096457 5.277833 2.163412 5.277129 2.767017 5.478266 3.189487 2.542440 2.481814 3.065775 4.791532 4.391553 0.000000 7.334781 5.583658 7.364330 2.766465 2.158314 4.231023 1.096754 5.263852 2.159208 5.625928 2.740878 6.217506 2.560200 3.001323 3.060038 2.529443 4.464225 4.735646 1.764850 0.000000 2.974413 3.769194 3.062799 3.507737 4.735476 2.141421 6.041252 1.098182 7.258817 2.164254 8.547759 2.782622 3.806370 3.806591 4.855967 4.913425 2.427710 2.443813 6.215156 6.216607 0.000000 2.996552 4.199738 4.183164 2.872731 4.303400 2.152897 5.345056 1.097695 6.700654 2.155703 7.823481 3.464524 2.672768 3.206125 4.799488 4.487860 2.439340 3.055797 5.561362 5.229956 1.756665 0.000000 8.950910 5.993047 7.892967 4.216992 2.768451 5.256637 2.162750 6.662850 1.096138 7.006566 2.147597 6.960729 4.738684 4.403995 2.562946 3.052595 5.449102 5.122836 2.504334 3.066716 7.369597 7.059973 0.000000 9.119498 6.806986 8.519530 4.163940 2.746202 5.228729 2.163791 6.632064 1.096210 7.258523 2.144849 7.540033 4.329092 4.674635 3.102442 2.483670 5.136028 5.394888 3.070373 2.516393 7.347328 6.784634 1.764883 0.000000 2.476606 2.502397 3.260637 2.912097 4.328381 2.919909 4.970325 2.202073 6.447639 1.093070 7.348175 2.159072 3.103459 2.292036 4.605930 5.057401 3.891398 3.346879 4.666321 5.032923 3.096270 2.516788 6.675867 6.928100 0.000000 9.812646 7.649447 9.630677 5.217777 4.191660 6.636956 2.783647 7.779470 2.168771 8.077553 1.094743 8.500194 5.104017 5.351648 4.736326 4.356683 6.785080 6.967576 3.134629 2.550603 8.701021 7.776396 3.066154 2.500268 7.430250 0.000000 9.655085 6.931042 9.078631 5.260618 4.207021 6.660019 2.781864 7.806422 2.168498 7.850623 1.094714 7.988202 5.457331 5.115134 4.401184 4.707410 7.027689 6.759268 2.577134 3.095806 8.720912 8.019335 2.504741 3.064054 7.193655 1.774815 0.000000 10.760572 8.079625 10.097179 5.997605 4.677386 7.271153 3.471803 8.584623 2.159309 8.899523 1.094494 9.061059 6.157825 6.144797 4.857788 4.795322 7.392359 7.358606 3.767016 3.747167 9.406618 8.763394 2.473913 2.472204 8.368573 1.772171 1.772147 0.000000 4.647986 0.980969 2.385411 4.221937 4.815460 3.981023 5.566228 4.094005 6.582623 3.255870 7.600063 1.949667 5.145422 3.556463 4.264998 5.682241 4.975252 3.318158 5.038875 6.252700 4.420106 5.077786 6.230478 7.233146 3.461163 8.150163 7.270213 8.395971 0.000000 1.4446843 0.1971903 0.1889284 -9.89857 -9.88724 -9.88520 -9.88412 -9.88353 -9.87479 -1.05171 -0.96290 -0.78947 -0.73911 -0.71762 -0.68419 -0.65670 -0.61766 -0.57601 -0.54366 -0.52033 -0.51680 -0.47674 -0.44819 -0.42760 -0.42499 -0.40258 -0.40181 -0.38776 -0.37727 -0.36680 -0.35798 -0.35389 -0.33633 -0.32361 -0.31912 -0.30751 -0.29629 -0.29252 -0.28377 -0.28239 -0.27745 -0.26749 -0.24832 -0.24402 -0.23916 -0.07336 -0.02938 0.02748 0.03905 0.05266 0.06073 0.08522 0.08788 0.10380 0.10901 0.11340 0.12536 0.13824 0.14149 0.14512 0.15066 0.15571 0.16677 0.17259 0.18098 0.18348 0.19049 0.19384 0.20318 0.20661 0.21334 0.22598 0.22827 0.23990 0.24969 0.25185 0.26116 0.27419 0.27687 0.28785 0.30158 0.30553 0.31367 0.32503 0.32920 0.34047 0.36064 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 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0.66964 0.90135 0.92183 0.89978 0.18319 0.22966 0.18160 1.17458 0.81395 0.81042 0.17691 0.80548 0.87284 0.78564 0.09460 0.09111 0.13621 0.51910 0.28275 0.52011 0.26524 0.51875 0.28632 0.51891 0.28983 0.51760 0.26762 0.51933 0.26534 0.51866 0.28338 0.51868 0.28937 0.51299 0.22997 0.51440 0.24709 0.51957 0.27919 0.51944 0.27903 0.51229 0.15216 0.51561 0.27199 0.51563 0.27225 0.51619 0.26566 0.47547 0.13770 3.4590 0.3780 0.4033 3.5028 -103.8818 -77.1148 -85.4671 0.0418 1.3478 -0.6167 -15.0606 11.7064 3.3542 0.0418 1.3478 -0.6167 141.3234 54.9130 36.9493 18.3403 -2.1725 7.6478 25.1263 9.7614 16.9337 6.8688 -5742.4747 -520.7341 -438.3017 -73.5027 -35.1773 -170.3546 -17.9423 -128.9177 -30.2613 -1006.9763 -999.7051 -170.8807 -27.0396 -43.5272 -41.9124 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 0 219.99909999999988 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,12,1,2,3/CRV:9.3,12.1/rA:29BrOO1CCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s2s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.480486 0.000000 3.605128 2.326625 0.000000 5.017279 4.422429 4.447902 0.000000 6.538377 5.539513 5.467744 1.545639 0.000000 4.397961 4.123751 3.392426 1.546836 2.573177 0.000000 7.441998 6.317609 6.694644 2.582043 1.545428 3.959768 0.000000 2.950284 3.715459 2.960409 2.611817 3.977619 1.554442 5.190919 0.000000 8.923712 7.598263 7.849461 3.965202 2.581795 5.154939 1.545827 6.527614 0.000000 2.056583 2.404492 2.476410 3.151547 4.611174 2.570161 5.596203 1.530461 7.022994 0.000000 9.939052 8.573776 9.116071 5.157790 3.960177 6.498459 2.575752 7.765667 1.544070 8.119771 0.000000 2.865635 1.399001 1.248887 3.867860 5.076086 3.143672 6.125632 2.554893 7.417100 1.522144 8.563161 0.000000 4.977001 5.031787 5.160368 1.110318 2.179938 2.182567 2.816779 2.796721 4.256109 3.412964 5.281204 4.467767 0.000000 4.777084 3.669250 4.225145 1.109589 2.172321 2.194968 2.793391 2.920067 4.238571 2.881373 5.257515 3.440350 1.777578 0.000000 6.837481 5.345777 5.160232 2.180671 1.110190 2.794968 2.180431 4.287365 2.811351 4.811285 4.249943 4.936948 3.095724 2.534179 0.000000 6.987650 6.363784 5.966547 2.179460 1.110195 2.801590 2.180439 4.218796 2.809859 5.155865 4.249268 5.711570 2.528196 3.089223 1.776010 0.000000 5.106566 5.180997 4.144310 2.174545 2.753243 1.108232 4.212167 2.158245 5.220316 3.495455 6.635012 4.101037 2.562006 3.098825 3.045416 2.521408 0.000000 4.758681 3.774779 2.802649 2.189101 2.849151 1.107803 4.278789 2.191284 5.320239 2.838930 6.715611 2.830006 3.100990 2.527200 2.618599 3.194190 1.770887 0.000000 7.276291 5.807050 6.537397 2.813803 2.181510 4.250660 1.110259 5.347303 2.179489 5.442763 2.801244 5.855880 3.147917 2.567122 2.536255 3.096798 4.751929 4.453761 0.000000 7.414880 6.753874 7.189433 2.810944 2.181262 4.253628 1.110293 5.290462 2.179802 5.747235 2.802152 6.520343 2.589108 3.114042 3.096628 2.537354 4.433487 4.813816 1.776037 0.000000 3.096042 4.109491 2.731709 3.547606 4.752522 2.186842 6.091173 1.104563 7.332520 2.154548 8.651740 2.760805 3.798236 3.916539 4.927124 4.853506 2.454161 2.514316 6.305542 6.246471 0.000000 3.025104 4.521914 4.006695 2.854524 4.245972 2.188359 5.305328 1.105738 6.684619 2.152042 7.833795 3.485034 2.589872 3.284528 4.798500 4.364016 2.499290 3.101820 5.545977 5.172307 1.786382 0.000000 9.143765 7.457385 7.637173 4.251144 2.807802 5.267136 2.178411 6.719026 1.109265 7.154549 2.181743 7.321386 4.788193 4.433422 2.580464 3.130334 5.377855 5.198578 2.533239 3.093647 7.445017 7.046605 0.000000 9.255033 8.216181 8.202463 4.249844 2.808103 5.270193 2.178606 6.674610 1.109217 7.389298 2.182115 7.863192 4.441686 4.771265 3.132965 2.579186 5.099554 5.510569 3.093534 2.533718 7.395810 6.757371 1.774618 0.000000 2.535994 2.451556 3.313260 2.894931 4.365835 2.893836 5.079774 2.219017 6.569658 1.099024 7.513746 2.163893 3.037384 2.350430 4.674139 5.056383 3.896420 3.268588 4.787653 5.158769 3.104305 2.541776 6.777184 7.044660 0.000000 9.964375 8.942271 9.524892 5.318040 4.284696 6.720686 2.844715 7.874635 2.198405 8.268888 1.106470 8.891866 5.207231 5.478411 4.815841 4.473466 6.813268 7.105235 3.166672 2.618218 8.802130 7.787126 3.108303 2.547135 7.613024 0.000000 9.854601 8.240703 9.035340 5.314425 4.281232 6.714300 2.840360 7.907829 2.197903 8.053040 1.106467 8.408542 5.502470 5.179518 4.471548 4.812205 7.022070 6.861092 2.612405 3.161482 8.839481 8.035966 2.548935 3.108282 7.358668 1.785749 0.000000 10.962562 9.502606 9.952363 6.097826 4.779880 7.351643 3.539273 8.690856 2.204371 9.102641 1.105532 9.478322 6.270009 6.247953 4.937797 4.938166 7.404454 7.499224 3.816801 3.819613 9.525508 8.789341 2.528318 2.531560 8.542712 1.787066 1.787245 0.000000 4.244040 0.995834 2.413066 5.147783 6.114653 4.763909 6.916365 4.469741 8.088546 3.276324 9.078759 1.970023 5.864749 4.409669 5.757479 6.941805 5.778139 4.215712 6.376202 7.461235 4.711855 5.365325 7.821369 8.728441 3.433081 9.540607 8.708174 9.950596 0.000000 1.2343124 0.1878705 0.1804345 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= 152 152 152 152 152 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= 5565 NPrTT= 27084 LenC2= 5070 LenP2D= 16762. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 1.85D-03 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 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= 153 153 153 153 153 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -515.964340944685 -515.981151785544 -0.016810840859 -516.205799681431 -0.224647895888 -515.267183321873 0.938616359559 -516.217774520641 -0.950591198769 -516.321506687692 -0.103732167051 -516.322356308679 -0.000849620987 -516.322571924118 -0.000215615440 -516.322578386605 -0.000006462487 -516.322578611667 -0.000000225061 -516.322578668560 -0.000000056894 -516.322578671499 -0.000000002939 -516.322578671983 -0.000000000484 -516.322578672005 -0.000000000023 -516.322578672 14 5.055345602083e+02 -2.567336708167e+03 8.609698969877e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75080768. IVT= 92543 IEndB= 92543 NGot= 402653184 MDV= 329470547 LenX= 329470547 LenY= 329446081 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.36085832e+00 1.48698610e-01 1.58655661e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019432993 -0.010704436 -0.012119201 0.028741774 0.005359866 -0.014849115 -0.028270229 0.011481610 0.022583340 -0.001881539 0.000530981 -0.006416256 -0.007647898 -0.002699143 0.000945515 0.007992820 0.004584546 0.004018014 -0.002087310 -0.002279312 0.009037000 0.006749838 -0.006920790 0.005876861 -0.000646414 0.000068325 -0.005546272 0.004314845 0.002218235 -0.002361255 0.006179418 0.001905346 0.000850257 0.002963383 -0.014136519 -0.004739863 0.001406681 -0.007275842 -0.005273091 -0.002741984 0.006028328 -0.005442442 -0.000782851 0.006358977 0.005417067 0.004005636 -0.005115550 0.005863288 0.000217191 -0.005581878 0.004964881 -0.000363791 0.006540200 0.004647065 -0.001882024 0.005760655 -0.005269864 0.001199899 -0.005841408 -0.005633677 -0.006337712 0.001185720 0.001313770 -0.001134609 -0.003404838 -0.005844600 -0.001747245 0.005358466 0.005844433 0.000450029 -0.005624185 0.005706557 0.005550111 0.000447721 -0.000579540 0.001478513 -0.005130493 -0.004904213 -0.000946908 0.005239923 -0.005057395 0.007901792 0.001934332 0.000821026 -0.003248420 0.009711163 0.006147709 0.028741774 0.007614749 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -516.335304753857 -516.335317937487 -0.000013183630 -516.335317931927 0.000000005560 -516.335318014263 -0.000000082336 -516.335318022889 -0.000000008626 -516.335318028174 -0.000000005285 -516.335318028352 -0.000000000178 -516.335318028379 -0.000000000028 -516.335318028373 0.000000000006 -516.335318028 9 5.048338380946e+02 -2.533062110110e+03 8.442820376975e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75080768. IVT= 92543 IEndB= 92543 NGot= 402653184 MDV= 329470547 LenX= 329470547 LenY= 329446081 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= 12090 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.826725 -18.784173 -10.056624 -9.980727 -9.915207 -9.903460 -9.897568 -9.892477 -9.890264 -9.889465 -9.880915 -1.033316 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0.941923 0.957522 0.966168 0.990249 0.991669 1.006173 1.018960 1.043492 1.075926 1.083073 1.109816 1.124345 1.143418 1.158184 1.163067 1.186090 1.208311 1.236199 1.253951 1.309676 1.379791 1.490567 1.591893 1.687200 6.815479 22.358409 22.479577 22.536951 22.578252 22.612065 22.635198 22.658303 22.674064 22.683066 41.439151 41.520581 29.116013 29.116886 15.957816 15.958280 15.957306 15.957973 15.958129 15.958092 15.958992 15.958240 15.957721 2.512576 2.855427 1.084706 1.208909 1.176739 1.281421 1.483110 1.502380 1.566745 1.498911 1.276496 1.343423 1.370620 1.010757 2.239055 1.080244 1.084303 1.259604 1.122332 1.210519 1.317489 1.528629 1.497970 1.248182 1.191403 1.213885 1.157301 1.213757 2.093426 1.301772 1.173729 1.020730 1.438041 1.470364 0.813397 1.713119 1.752284 1.914693 1.244542 0.428275 0.584600 0.561074 0.981721 0.994027 0.910211 1.054825 1.504731 1.564379 1.258589 1.121786 1.188274 1.491173 0.952370 1.144411 1.301844 1.273331 0.986828 1.006789 1.174150 1.325045 1.381488 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0.00655 -0.05005 -0.02615 0.12326 0.28611 0.04953 0.09586 0.11721 -0.51468 0.34924 0.02581 -0.01372 0.00323 0.00362 0.00064 -0.00005 -0.00025 0.00087 0.00158 0.00122 -0.02708 0.01113 0.00043 -0.00007 -0.00048 0.00145 0.00030 0.00011 0.00009 0.00008 0.00000 0.00002 0.00002 0.00937 0.00454 -0.02035 -0.00354 0.00124 0.01625 0.03741 -0.04036 0.05521 0.04971 0.04299 -0.03319 0.02950 -0.00888 -0.04074 0.00197 -0.02616 0.01268 -0.02763 -0.01203 0.05476 0.03021 0.06114 -0.05082 -0.02732 0.01700 0.02471 -0.01054 0.00460 -0.01590 0.00042 -0.00192 -0.00782 -0.00203 0.01080 0.03203 0.02668 -0.08048 1.08545 0.05514 0.39270 -0.76073 -0.10294 -0.07848 0.11914 0.08736 -0.26397 -0.24757 -0.28258 -0.36334 0.23338 0.40574 0.02438 -0.15562 -0.09062 -0.10541 -0.04329 -0.14788 0.23345 -0.18317 0.25731 -0.17871 -0.17322 -0.37864 0.08707 -0.04440 0.00907 0.12838 0.12265 0.02120 0.01510 0.03596 0.02310 0.00029 0.05714 -0.19216 0.11309 0.44892 -0.20770 -0.28909 -0.22623 -0.48648 0.01506 0.01132 -0.18932 -0.27482 0.18336 0.20652 -0.08735 0.15993 -0.33931 0.25116 -0.09153 0.02066 -0.07883 -0.06395 -0.05030 0.15592 -0.04021 -0.20340 -0.09703 0.94722 0.01242 1.34477 -0.68387 -0.40754 0.77113 0.31945 -0.72283 -0.59303 0.14533 -0.01634 0.11221 -0.03442 0.18914 0.26166 -0.11512 -0.07192 0.08441 -0.29728 0.09734 0.05498 0.01411 -0.23178 -0.33636 0.23371 0.20909 0.14469 -0.13197 -0.08631 0.31434 -0.26003 -0.01154 -0.00083 -0.03199 -0.05336 -0.02983 0.02592 0.01379 -0.00151 -0.00267 -0.00320 -0.00688 0.00353 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.21612 0.76836 1.05016 1.29974 1.29010 0.28747 0.50156 0.48730 0.02316 0.02779 0.02926 1.13238 0.85936 0.95597 0.89068 1.24806 0.99783 1.19584 0.49560 0.20801 0.41643 1.13255 0.85912 0.98002 0.85190 1.01773 1.30145 1.05077 0.35335 0.44558 0.21767 1.17430 0.81423 0.72329 0.61895 0.86247 0.91380 0.87792 0.06025 0.19956 0.13744 1.17431 0.81422 0.72365 0.62200 0.85932 0.91403 0.87883 0.04772 0.18906 0.13945 1.17430 0.81422 0.72217 0.63758 0.84759 0.92343 0.88396 0.04992 0.20774 0.13954 1.17432 0.81424 0.72478 0.61268 0.86127 0.91236 0.87624 0.04779 0.18996 0.13901 1.17429 0.81419 0.72483 0.63806 0.88667 0.87696 0.89895 0.10112 0.13718 0.10951 1.17431 0.81428 0.72462 0.60683 0.85557 0.91439 0.87923 0.06015 0.19116 0.13480 1.17452 0.81398 0.72987 0.78211 0.76811 0.86256 0.91156 0.19708 0.11619 0.20945 1.17426 0.81436 0.72490 0.68463 0.89191 0.91480 0.89238 0.18275 0.22927 0.18570 1.17469 0.81399 0.81060 0.21582 0.73664 0.84818 0.83707 0.17392 0.07220 0.06493 0.51321 0.29177 0.51517 0.28630 0.51321 0.29478 0.51322 0.29802 0.51281 0.27792 0.51286 0.25993 0.51332 0.29862 0.51338 0.29859 0.50896 0.23588 0.51105 0.26140 0.51409 0.29045 0.51409 0.29041 0.50965 0.15669 0.51089 0.27896 0.51088 0.27916 0.51131 0.27217 0.47163 0.14443 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 O O C C C C C C C C C H H H H H H H H H H H H H H H H H 0.018972 -0.400180 -0.210145 -0.382213 -0.362579 -0.400454 -0.352651 -0.361778 -0.355339 -0.565432 -0.694957 0.251958 0.195014 0.198536 0.192004 0.188761 0.209272 0.227210 0.188065 0.188026 0.255155 0.227545 0.195462 0.195506 0.333659 0.210155 0.209961 0.216528 0.383939 0.00000 9.74572355e-01 2.40474625e-01 -6.05189682e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4771 0.6112 -0.1538 2.5560 -94.6652 -76.8107 -90.3970 -4.4737 1.6664 -1.0661 -7.3742 10.4803 -3.1061 -4.4737 1.6664 -1.0661 100.5615 62.7563 32.4010 3.3882 25.5342 8.0052 40.2982 4.1255 14.7337 4.2282 -5824.6594 -509.1614 -537.9859 -124.2182 -74.6914 -171.3108 -29.2695 -131.9367 -36.5883 -979.3762 -1100.3615 -195.4668 -14.4602 -51.0645 -2.6868 0 -516.335318 3.37E-9 7.274E-6 -5.4825387,7.7918208,-2.309282,-3.3260586,1.2389384,-0.7925849 C01 [X(C9H17Br1O2)] 0.9745724 0.2404746 -0.060519 @ 0.000013059 0.000004240 0.000004709 0.000005908 0.000011239 -0.000001038 0.000001761 -0.000005521 0.000005178 0.000013223 0.000003890 -0.000001828 -0.000001307 -0.000000131 -0.000001924 -0.000026933 -0.000005052 -0.000012178 -0.000003674 0.000000855 -0.000004553 0.000026682 -0.000000099 0.000007238 -0.000001776 -0.000000996 0.000005566 -0.000028337 -0.000002674 -0.000023451 0.000001040 0.000002069 0.000000098 -0.000018049 0.000009782 0.000007496 0.000000653 -0.000004237 -0.000003702 0.000002437 0.000000988 0.000001849 -0.000000763 -0.000002171 0.000000415 0.000001294 -0.000002810 -0.000000385 0.000000778 -0.000001489 0.000000829 0.000003182 0.000000705 0.000006906 0.000000690 0.000000351 0.000002934 -0.000000269 0.000000992 0.000001835 -0.000005874 -0.000001018 -0.000002629 -0.000002267 0.000000894 -0.000001944 -0.000001330 -0.000001433 0.000001679 0.000000079 -0.000002314 -0.000000776 0.000009238 -0.000001764 0.000000273 0.000002027 0.000000881 -0.000000521 0.000002409 0.000002201 0.000002337 0.000003634 -0.000000316 0.000001979 0.000002482 -0.000007061 0.000003609 219.99909999999988 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,12,1,2,3/CRV:9.3,12.1/rA:29BrOO1CCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s2s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000102858 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H17BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.99909999999988 0 1 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,12,1,2,3/CRV:9.3,12.1/rA:29BrOO1CCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s2s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27811.inp" -scrdir="/scratch/" chk=000102858-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 000102858 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 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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| 0.000285 0.000070 0.082228 0.031736 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.615140e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 667.6108983029 155 351 155 47 47 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 0 219.99909999999988 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,12,1,2,3/CRV:9.3,12.1/rA:29BrOO1CCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s2s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.480485 0.000000 3.605128 2.326625 0.000000 5.017280 4.422429 4.447902 0.000000 6.538378 5.539513 5.467745 1.545638 0.000000 4.397961 4.123750 3.392426 1.546836 2.573177 0.000000 7.441998 6.317609 6.694644 2.582043 1.545428 3.959768 0.000000 2.950284 3.715459 2.960409 2.611817 3.977620 1.554443 5.190919 0.000000 8.923713 7.598264 7.849461 3.965202 2.581795 5.154939 1.545827 6.527614 0.000000 2.056583 2.404492 2.476410 3.151547 4.611174 2.570160 5.596204 1.530460 7.022995 0.000000 9.939053 8.573776 9.116071 5.157790 3.960177 6.498459 2.575752 7.765668 1.544070 8.119771 0.000000 2.865635 1.399002 1.248888 3.867860 5.076086 3.143671 6.125632 2.554893 7.417100 1.522143 8.563161 0.000000 4.977001 5.031787 5.160368 1.110318 2.179938 2.182567 2.816779 2.796721 4.256109 3.412965 5.281205 4.467766 0.000000 4.777084 3.669250 4.225145 1.109589 2.172321 2.194968 2.793391 2.920067 4.238571 2.881373 5.257515 3.440350 1.777578 0.000000 6.837481 5.345778 5.160232 2.180670 1.110190 2.794968 2.180432 4.287365 2.811351 4.811286 4.249944 4.936948 3.095725 2.534179 0.000000 6.987650 6.363784 5.966546 2.179459 1.110195 2.801590 2.180440 4.218796 2.809859 5.155865 4.249268 5.711569 2.528197 3.089223 1.776009 0.000000 5.106567 5.180997 4.144310 2.174545 2.753243 1.108233 4.212167 2.158245 5.220316 3.495455 6.635012 4.101036 2.562007 3.098824 3.045415 2.521407 0.000000 4.758681 3.774779 2.802649 2.189101 2.849152 1.107803 4.278789 2.191284 5.320239 2.838930 6.715611 2.830006 3.100990 2.527200 2.618599 3.194190 1.770886 0.000000 7.276292 5.807050 6.537397 2.813803 2.181510 4.250660 1.110259 5.347303 2.179489 5.442764 2.801244 5.855880 3.147918 2.567123 2.536255 3.096798 4.751929 4.453761 0.000000 7.414880 6.753874 7.189433 2.810944 2.181262 4.253628 1.110294 5.290462 2.179803 5.747236 2.802153 6.520342 2.589107 3.114043 3.096629 2.537355 4.433488 4.813817 1.776037 0.000000 3.096042 4.109491 2.731708 3.547606 4.752522 2.186841 6.091173 1.104563 7.332520 2.154547 8.651740 2.760805 3.798236 3.916539 4.927123 4.853506 2.454161 2.514316 6.305542 6.246471 0.000000 3.025104 4.521914 4.006695 2.854525 4.245972 2.188359 5.305329 1.105738 6.684619 2.152042 7.833795 3.485034 2.589872 3.284528 4.798500 4.364017 2.499290 3.101820 5.545978 5.172307 1.786382 0.000000 9.143765 7.457385 7.637173 4.251143 2.807802 5.267135 2.178411 6.719026 1.109266 7.154549 2.181743 7.321385 4.788194 4.433421 2.580464 3.130334 5.377854 5.198577 2.533238 3.093648 7.445017 7.046606 0.000000 9.255034 8.216182 8.202463 4.249843 2.808103 5.270194 2.178606 6.674611 1.109216 7.389299 2.182115 7.863192 4.441686 4.771266 3.132965 2.579186 5.099554 5.510569 3.093534 2.533719 7.395810 6.757372 1.774619 0.000000 2.535994 2.451555 3.313260 2.894931 4.365836 2.893836 5.079775 2.219017 6.569659 1.099025 7.513746 2.163892 3.037385 2.350430 4.674139 5.056383 3.896420 3.268588 4.787653 5.158769 3.104305 2.541777 6.777183 7.044661 0.000000 9.964376 8.942272 9.524892 5.318040 4.284696 6.720686 2.844715 7.874635 2.198406 8.268889 1.106471 8.891866 5.207231 5.478412 4.815842 4.473467 6.813269 7.105235 3.166672 2.618219 8.802130 7.787127 3.108304 2.547135 7.613025 0.000000 9.854601 8.240703 9.035339 5.314424 4.281231 6.714299 2.840360 7.907829 2.197903 8.053040 1.106467 8.408542 5.502469 5.179518 4.471548 4.812204 7.022069 6.861092 2.612405 3.161482 8.839480 8.035966 2.548935 3.108281 7.358668 1.785749 0.000000 10.962562 9.502606 9.952362 6.097825 4.779879 7.351642 3.539272 8.690856 2.204370 9.102642 1.105532 9.478321 6.270008 6.247953 4.937797 4.938166 7.404453 7.499224 3.816801 3.819613 9.525508 8.789341 2.528318 2.531559 8.542712 1.787066 1.787245 0.000000 4.244039 0.995834 2.413066 5.147783 6.114654 4.763908 6.916365 4.469741 8.088547 3.276323 9.078760 1.970023 5.864749 4.409669 5.757480 6.941805 5.778139 4.215712 6.376203 7.461235 4.711855 5.365324 7.821369 8.728442 3.433080 9.540608 8.708174 9.950596 0.000000 C9H17BrO2 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 0 219.99909999999988 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,12,1,2,3/CRV:9.3,12.1/rA:29BrOO1CCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s2s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2343125 0.1878705 0.1804345 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= 5565 NPrTT= 27084 LenC2= 5070 LenP2D= 16762. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 1.85D-03 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 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= 153 153 153 153 153 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -515.989193865314 -515.960227892007 0.028965973306 -516.192486802092 -0.232258910084 -515.286093708462 0.906393093629 -516.247228171809 -0.961134463347 -516.331811182269 -0.084583010459 -516.334378871368 -0.002567689100 -516.335274843158 -0.000895971789 -516.335301894524 -0.000027051366 -516.335302913412 -0.000001018888 -516.335302991233 -0.000000077821 -516.335302997341 -0.000000006109 -516.335302998463 -0.000000001121 -516.335302998504 -0.000000000041 -516.335302998502 0.000000000002 -516.335302999 15 5.048339844523e+02 -2.533062435698e+03 8.442822499443e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=75081028. IVT= 92803 IEndB= 92803 NGot= 402653184 MDV= 329470287 LenX= 329470287 LenY= 329445821 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= 12090 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= 402652735 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=74996838. 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= 12090 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. 89 vectors produced by pass 0 Test12= 5.64D-15 1.11D-09 XBig12= 1.38D+02 4.37D+00. AX will form 89 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 5.64D-15 1.11D-09 XBig12= 2.55D+01 1.17D+00. 87 vectors produced by pass 2 Test12= 5.64D-15 1.11D-09 XBig12= 8.58D-02 4.30D-02. 86 vectors produced by pass 3 Test12= 5.64D-15 1.11D-09 XBig12= 3.02D-05 5.87D-04. 40 vectors produced by pass 4 Test12= 5.64D-15 1.11D-09 XBig12= 1.98D-09 4.44D-06. 3 vectors produced by pass 5 Test12= 5.64D-15 1.11D-09 XBig12= 7.11D-14 3.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 392 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.006 11.089 108.156 3.604 1.320 102.965 200.649 24.651 183.016 8.954 11.798 187.334 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1104.200S 2017-07-30T12:06:34.000+02:00 -18.82672 -18.78417 -10.05662 -9.98072 -9.91520 -9.90345 -9.89756 -9.89247 -9.89026 -9.88946 -9.88091 -1.03331 -0.95397 -0.77816 -0.73447 -0.71201 -0.68262 -0.65240 -0.61434 -0.57004 -0.53782 -0.51758 -0.51328 -0.47388 -0.43840 -0.42623 -0.42331 -0.40362 -0.39073 -0.38486 -0.37561 -0.36244 -0.35382 -0.35070 -0.33688 -0.32102 -0.31761 -0.30628 -0.29886 -0.29277 -0.28486 -0.28376 -0.27655 -0.26964 -0.25988 -0.24802 -0.24349 -0.10598 -0.02513 0.01923 0.04100 0.05336 0.06268 0.08124 0.08545 0.09630 0.10302 0.11167 0.12304 0.12624 0.13516 0.14076 0.14704 0.15049 0.15995 0.16672 0.17119 0.17608 0.18261 0.18798 0.19080 0.19626 0.20161 0.22279 0.22763 0.23340 0.24078 0.24566 0.25408 0.26766 0.27729 0.28535 0.29139 0.30519 0.30646 0.32098 0.34006 0.34066 0.35422 0.36276 0.36937 0.38648 0.39094 0.40609 0.41444 0.42597 0.42812 0.44514 0.46039 0.46963 0.47823 0.48669 0.49398 0.49628 0.51305 0.51554 0.55233 0.58096 0.59910 0.64381 0.70918 0.71773 0.74377 0.78669 0.81867 0.84021 0.84523 0.86950 0.89935 0.94193 0.95753 0.96617 0.99025 0.99168 1.00617 1.01898 1.04349 1.07593 1.08308 1.10982 1.12435 1.14342 1.15819 1.16307 1.18609 1.20831 1.23621 1.25396 1.30968 1.37980 1.49057 1.59190 1.68721 6.81552 22.35841 22.47958 22.53696 22.57826 22.61207 22.63520 22.65831 22.67407 22.68308 41.43916 41.52058 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 O O C C C C C C C C C H H H H H H H H H H H H H H H H H 0.019015 -0.400185 -0.210178 -0.382300 -0.362572 -0.400164 -0.352615 -0.361963 -0.355343 -0.565508 -0.694923 0.252043 0.195024 0.198531 0.191992 0.188748 0.209221 0.227147 0.188052 0.188015 0.255172 0.227564 0.195462 0.195502 0.333721 0.210146 0.209953 0.216516 0.383928 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O O C C C C C C C C C 0.019015 -0.016258 -0.210178 0.011255 0.018167 0.036204 0.023453 0.120773 0.035621 -0.231787 -0.058309 0.252043 0.00000 9.75846767e-01 8.87906245e-02 -2.25483093e-01 1.50005782e+02 1.10891477e+01 1.08155751e+02 3.60373867e+00 1.31992600e+00 1.02965108e+02 -17.3948 -6.6990 -3.2632 -0.0005 0.0000 0.0003 21.0112 29.4302 40.0011 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 19.5316 29.0583 39.9726 49.6359 64.3020 108.9217 112.0618 125.4689 146.4860 167.0602 194.2868 226.6274 242.3967 273.4386 340.7985 406.0827 446.7069 482.3778 534.3983 583.8530 644.8252 716.3322 724.2959 744.6522 766.1953 797.3539 863.9708 876.3437 906.6161 941.5939 996.5908 1006.1327 1034.7222 1049.8775 1069.0643 1080.8213 1091.6622 1116.4999 1121.5776 1167.2386 1191.0064 1213.2403 1233.7756 1246.9275 1265.6933 1277.3052 1282.7681 1290.7192 1296.0952 1322.7585 1334.2921 1350.8450 1353.7304 1369.5627 1388.8130 1458.2239 1461.8268 1463.3515 1468.3782 1475.0531 1476.8355 1483.0692 1488.1132 1658.3132 2950.1735 2951.1467 2958.4059 2967.7806 2971.7929 2980.6870 2985.3090 2995.7803 3009.2638 3014.9125 3032.1851 3045.2192 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1.3815 1.3680 1.3497 1.3547 1.3610 1.3764 1.3401 1.4039 1.4246 14.1325 5.4290 5.4337 5.4618 5.4954 5.3925 5.5480 5.7602 5.8152 5.7254 5.8551 5.9737 6.0199 6.1049 6.1097 6.1459 6.2213 7.7499 0.3367 0.0634 0.4625 1.4033 0.4151 0.0077 0.0835 0.1778 0.8290 1.0054 1.1672 0.0048 0.4114 1.3457 3.0074 1.0589 16.0223 7.9273 10.2535 18.9908 185.2099 16.8159 6.2360 0.8426 19.4682 1.3270 3.2402 1.6781 5.1779 17.5756 0.6433 16.9929 185.6517 17.0885 25.6764 2.4452 8.6080 16.9160 17.0674 7.9441 0.3389 7.7473 1.0743 1.8161 8.3962 1.7257 0.3383 1.6799 4.0190 4.9078 4.1743 1.9820 7.8982 18.5120 11.2494 16.5244 0.2506 0.5256 1.3849 2.9911 12.6992 2.2142 27.1551 193.4091 0.9812 0.0952 24.7626 96.8614 36.6619 53.3403 0.8142 1.0747 7.0155 1.7322 25.1899 109.1430 92.9799 54.3568 18.1054 4.7027 32.9704 35 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.06 0.05 0.04 0.22 -0.12 -0.09 0.15 -0.01 -0.10 -0.03 -0.06 0.01 -0.03 -0.08 0.04 -0.02 -0.12 0.04 -0.03 0.07 -0.01 -0.03 -0.09 0.01 -0.04 0.05 0.03 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