Gaussian 09 GINC-KIMIK2063 CBGUSER 000271753 EM64L-G09RevD.01 15-Mar-2018 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 323.92449999999985 0 1 AuxInfo=1/0/N:7,8,15,13,12,5,14,10,11,6,9,2,1,4,3/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,15.1/rA:27BrBrO1OCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s3s6;s9;s4s10;s10;s11;s2s12;s13s14;s5;s6;s7;s7;s7;s8;s8;s8;s12;s13;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24763.inp" -scrdir="/scratch/" chk=000271753.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 000271753 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 79 79 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 12 12 13 13 14 15 6 14 9 11 27 6 7 8 16 9 17 18 19 20 21 22 23 10 11 12 13 14 24 15 25 15 26 1.9731 1.9031 1.2281 1.3421 1.0452 1.5439 1.5342 1.5293 1.1222 1.5211 1.1147 1.0944 1.0973 1.0978 1.0953 1.0973 1.0972 1.4687 1.4176 1.4143 1.4221 1.3832 1.095 1.3784 1.0905 1.4155 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 6 7 7 8 1 1 1 5 5 9 5 5 5 18 18 19 5 5 5 21 21 22 3 3 6 9 9 11 4 4 10 10 10 14 11 11 15 2 2 12 13 13 14 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 27 7 8 16 8 16 16 5 9 17 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 6 10 10 11 12 12 10 13 13 14 24 24 15 25 25 12 15 15 14 26 26 113.0191 109.0743 111.0956 108.2899 110.5615 108.5316 109.2215 111.7838 104.4322 105.9352 112.893 109.7719 111.7205 112.5308 110.7117 111.5432 107.0346 108.2365 106.4937 112.3943 112.1614 110.8954 107.4672 107.0741 106.5234 120.3143 120.147 119.5383 119.0821 123.094 117.8211 123.7772 114.7899 121.4324 120.2816 119.4018 120.3162 119.3375 118.5158 122.1462 119.7469 118.719 121.534 119.5859 120.4516 119.9624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 7 7 7 8 8 8 16 16 16 6 6 6 8 8 8 16 16 16 6 6 6 7 7 7 16 16 16 1 1 5 5 17 17 3 3 6 6 9 9 12 12 9 9 11 11 4 4 10 10 10 10 24 24 11 11 25 25 2 2 12 12 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 10 13 1 9 17 1 9 17 1 9 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 3 10 3 10 3 10 11 12 11 12 4 13 4 13 14 24 14 24 15 25 15 25 2 15 2 15 14 26 14 26 13 26 13 26 -1.5341 178.7048 179.8898 -62.7162 62.6416 57.7691 175.163 -59.4791 -62.175 55.219 -179.4232 -59.3003 -179.031 62.5713 63.142 -56.5886 -174.9864 -177.0834 63.186 -55.2118 52.6579 -68.5651 172.4743 -68.5946 170.1824 51.2218 172.0466 50.8236 -68.137 98.5192 -81.6896 -23.1245 156.6667 -147.4214 32.3698 0.4385 -178.9322 -179.353 1.2763 -0.1488 179.597 179.2551 -0.9991 -179.6524 0.5946 0.9694 -178.7835 -179.7078 0.0454 0.525 -179.7219 179.6144 -0.4841 -0.6349 179.2666 -0.0017 179.8973 -179.7456 0.1535 179.8862 -0.0133 -0.0163 -179.9158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 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 27 27 27 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= 6328 NPrTT= 31197 LenC2= 5954 LenP2D= 20056. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 176 RedAO= T EigKep= 5.12D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00302 0.00315 0.00432 0.00545 0.01296 0.01677 0.01766 0.01930 0.02008 0.02027 0.02102 0.02109 0.02113 0.02207 0.02228 0.03713 0.03827 0.04629 0.05262 0.05392 0.05431 0.05624 0.05655 0.05687 0.08912 0.10958 0.13849 0.15783 0.15959 0.15990 0.16000 0.16000 0.16000 0.16002 0.16027 0.16115 0.16547 0.17361 0.18241 0.18475 0.21113 0.22313 0.23079 0.23745 0.23972 0.24976 0.25034 0.26396 0.27763 0.28527 0.29001 0.29947 0.30820 0.31319 0.32133 0.33743 0.33930 0.33990 0.34150 0.34161 0.34246 0.34327 0.34341 0.34749 0.35097 0.38236 0.39942 0.40017 0.42248 0.43266 0.47215 0.48644 0.60285 0.76424 0.83728 RFO step: Lambda=-5.30402179D-07. 1 2 3 0.00190634 0.00000391 0.00000000 0.00000152 0.00000036 0.00000036 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 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 3.91049 3.70630 2.44106 2.58999 1.95532 2.90775 2.94189 2.91755 2.08896 2.88997 2.08236 2.09186 2.08696 2.08401 2.09235 2.08406 2.08765 2.77945 2.73214 2.70101 2.68340 2.63874 2.06488 2.64902 2.06559 2.68637 2.06709 1.87115 1.88711 1.96419 1.88166 1.92172 1.88975 1.91744 1.95811 1.80069 1.79105 1.99907 1.93514 1.96478 1.94109 1.90635 1.95588 1.87834 1.89950 1.88010 1.94056 1.95232 1.91492 1.88738 1.88011 1.88627 2.06407 2.09433 2.12470 2.06664 2.14631 2.07023 2.13052 2.05795 2.09471 2.09559 2.09980 2.08752 2.10013 2.06593 2.11712 2.08854 2.07727 2.11737 2.08824 2.09720 2.09773 -0.00834 3.13285 3.10961 -1.12842 1.11845 0.98320 3.02835 -1.00797 -1.13410 0.91106 -3.12526 -1.07633 3.13621 1.05424 1.07603 -0.99461 -3.07658 -3.11057 1.10198 -0.97999 1.00553 -1.10656 3.08350 -1.10113 3.06996 0.97684 3.10229 0.99019 -1.10293 1.67173 -1.48445 -0.46152 2.66549 -2.69343 0.43357 0.02038 -3.12292 -3.10638 0.03351 -0.01715 3.12485 3.12606 -0.01512 -3.12868 0.03851 0.01121 -3.10478 -3.13283 0.00458 0.00837 -3.13740 -3.13891 -0.00054 -0.02274 3.11563 0.00245 3.13965 -3.13484 0.00236 3.13190 -0.00530 -0.00649 3.13950 0.00003 -0.00003 0.00019 -0.00007 0.00003 0.00003 -0.00001 0.00003 -0.00003 0.00007 0.00001 0.00005 0.00004 -0.00002 0.00004 0.00001 0.00003 0.00003 0.00017 -0.00009 0.00000 -0.00003 0.00000 -0.00012 0.00003 0.00003 0.00001 -0.00014 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00004 0.00003 0.00001 0.00003 -0.00006 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00005 0.00007 -0.00002 0.00002 -0.00005 0.00003 0.00002 0.00005 -0.00006 -0.00004 -0.00001 0.00005 0.00003 -0.00002 -0.00001 0.00002 -0.00006 0.00004 0.00000 0.00001 -0.00001 -0.00004 -0.00005 0.00000 0.00002 -0.00003 0.00001 0.00004 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00001 -0.00004 0.00004 -0.00003 0.00004 0.00002 0.00001 -0.00005 -0.00007 -0.00003 -0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00040 0.00011 0.00029 0.00044 -0.00055 -0.00002 0.00004 0.00026 0.00001 -0.00013 0.00005 -0.00001 -0.00003 -0.00012 -0.00004 -0.00009 -0.00005 -0.00008 -0.00008 -0.00012 -0.00032 0.00005 -0.00006 0.00011 0.00001 -0.00028 -0.00005 -0.00008 0.00008 -0.00010 -0.00005 -0.00003 0.00001 0.00008 -0.00010 0.00006 0.00005 0.00010 0.00006 -0.00017 -0.00009 -0.00001 -0.00019 -0.00005 0.00010 0.00025 -0.00009 -0.00012 0.00001 -0.00001 0.00000 0.00022 -0.00028 0.00002 0.00027 0.00018 -0.00007 -0.00011 -0.00005 -0.00012 0.00017 -0.00009 0.00006 0.00003 0.00002 0.00014 -0.00016 -0.00015 -0.00007 0.00021 -0.00020 0.00002 0.00018 -0.00004 0.00002 0.00026 0.00034 0.00023 0.00031 0.00038 0.00027 0.00030 0.00037 0.00026 -0.00060 -0.00047 -0.00066 -0.00068 -0.00055 -0.00075 -0.00059 -0.00046 -0.00065 -0.00143 -0.00128 -0.00148 -0.00145 -0.00130 -0.00150 -0.00150 -0.00135 -0.00155 -0.00159 -0.00057 -0.00156 -0.00054 -0.00157 -0.00055 0.00067 0.00033 -0.00037 -0.00070 -0.00026 -0.00032 0.00006 0.00000 0.00038 0.00050 0.00005 0.00016 -0.00010 -0.00005 -0.00004 0.00001 -0.00007 -0.00005 -0.00018 -0.00017 0.00004 0.00003 -0.00001 -0.00002 0.00003 0.00003 0.00001 0.00002 -0.00045 -0.00032 0.00000 -0.00052 0.00060 0.00004 -0.00006 -0.00024 -0.00014 0.00035 -0.00005 0.00019 0.00016 0.00012 0.00019 0.00017 0.00016 0.00010 0.00055 -0.00010 0.00031 -0.00010 0.00010 -0.00036 0.00010 0.00039 0.00010 -0.00101 -0.00038 0.00010 0.00020 -0.00006 0.00009 0.00005 -0.00005 0.00012 0.00015 -0.00019 0.00024 -0.00026 0.00003 -0.00020 0.00016 0.00012 -0.00008 -0.00003 0.00010 0.00007 -0.00016 0.00002 0.00005 -0.00008 0.00018 0.00022 -0.00034 -0.00014 -0.00019 0.00032 0.00007 0.00034 -0.00041 -0.00013 -0.00012 0.00026 0.00009 -0.00023 0.00015 0.00018 -0.00015 -0.00003 0.00017 0.00003 -0.00020 -0.00137 -0.00179 0.00194 0.00193 0.00163 0.00220 0.00220 0.00190 0.00195 0.00194 0.00164 0.00228 0.00224 0.00230 0.00212 0.00208 0.00215 0.00220 0.00216 0.00223 0.00037 0.00022 0.00039 0.00083 0.00068 0.00085 0.00072 0.00058 0.00074 -0.00125 0.00330 -0.00117 0.00338 -0.00112 0.00343 0.00082 0.00041 -0.00381 -0.00421 -0.00118 -0.00075 -0.00079 -0.00036 0.00061 0.00011 0.00020 -0.00030 0.00072 0.00046 0.00031 0.00005 -0.00009 0.00002 0.00040 0.00051 -0.00009 -0.00017 0.00018 0.00010 0.00003 0.00011 -0.00008 0.00000 -0.00005 -0.00022 0.00028 -0.00009 0.00004 0.00003 -0.00002 0.00002 -0.00012 0.00022 0.00000 0.00018 0.00013 0.00001 0.00015 0.00007 0.00011 0.00001 0.00047 -0.00022 -0.00001 -0.00005 0.00004 -0.00025 0.00011 0.00011 0.00005 -0.00109 -0.00030 0.00001 0.00015 -0.00008 0.00010 0.00013 -0.00015 0.00018 0.00019 -0.00009 0.00030 -0.00043 -0.00006 -0.00021 -0.00003 0.00007 0.00002 0.00023 0.00001 -0.00005 -0.00016 0.00002 0.00005 0.00014 -0.00011 0.00023 -0.00007 0.00005 -0.00026 0.00021 0.00002 0.00022 -0.00024 -0.00023 -0.00005 0.00029 0.00010 -0.00009 -0.00001 0.00004 -0.00022 0.00018 -0.00003 0.00005 -0.00002 -0.00141 -0.00177 0.00220 0.00227 0.00187 0.00251 0.00258 0.00218 0.00224 0.00231 0.00191 0.00168 0.00177 0.00164 0.00144 0.00153 0.00140 0.00161 0.00170 0.00157 -0.00106 -0.00106 -0.00109 -0.00063 -0.00062 -0.00066 -0.00078 -0.00077 -0.00081 -0.00284 0.00273 -0.00273 0.00284 -0.00269 0.00288 0.00148 0.00074 -0.00417 -0.00492 -0.00144 -0.00107 -0.00073 -0.00036 0.00099 0.00061 0.00024 -0.00014 0.00062 0.00041 0.00027 0.00006 -0.00015 -0.00003 0.00022 0.00035 -0.00005 -0.00014 0.00016 0.00008 0.00005 0.00014 -0.00007 0.00001 3.91044 3.70609 2.44134 2.58990 1.95536 2.90778 2.94187 2.91757 2.08884 2.89019 2.08236 2.09204 2.08709 2.08402 2.09250 2.08413 2.08776 2.77947 2.73261 2.70079 2.68339 2.63869 2.06492 2.64877 2.06570 2.68648 2.06715 1.87006 1.88681 1.96420 1.88181 1.92164 1.88985 1.91757 1.95795 1.80088 1.79125 1.99898 1.93544 1.96435 1.94103 1.90614 1.95585 1.87840 1.89952 1.88033 1.94057 1.95227 1.91476 1.88739 1.88016 1.88640 2.06396 2.09456 2.12463 2.06669 2.14605 2.07044 2.13054 2.05817 2.09447 2.09536 2.09974 2.08781 2.10023 2.06584 2.11711 2.08857 2.07706 2.11755 2.08821 2.09725 2.09771 -0.00975 3.13108 3.11182 -1.12615 1.12031 0.98571 3.03093 -1.00579 -1.13186 0.91336 -3.12336 -1.07465 3.13798 1.05588 1.07747 -0.99308 -3.07518 -3.10896 1.10367 -0.97842 1.00447 -1.10762 3.08241 -1.10176 3.06934 0.97618 3.10151 0.98942 -1.10373 1.66889 -1.48172 -0.46424 2.66833 -2.69612 0.43645 0.02186 -3.12218 -3.11055 0.02860 -0.01860 3.12377 3.12533 -0.01548 -3.12769 0.03912 0.01145 -3.10492 -3.13221 0.00499 0.00864 -3.13734 -3.13906 -0.00056 -0.02252 3.11598 0.00240 3.13951 -3.13467 0.00244 3.13195 -0.00516 -0.00657 3.13951 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000039 0.008496 0.001905 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.302445e-06 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 1 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 12 12 13 13 14 15 6 14 9 11 27 6 7 8 16 9 17 18 19 20 21 22 23 10 11 12 13 14 24 15 25 15 26 2.0693 1.9613 1.2918 1.3706 1.0347 1.5387 1.5568 1.5439 1.1054 1.5293 1.1019 1.107 1.1044 1.1028 1.1072 1.1028 1.1047 1.4708 1.4458 1.4293 1.42 1.3964 1.0927 1.4018 1.0931 1.4216 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0002|-DE/DX = -0.0001|-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 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 11 6 6 6 7 7 8 1 1 1 5 5 9 5 5 5 18 18 19 5 5 5 21 21 22 3 3 6 9 9 11 4 4 10 10 10 14 11 11 15 2 2 12 13 13 14 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 27 7 8 16 8 16 16 5 9 17 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 6 10 10 11 12 12 10 13 13 14 24 24 15 25 25 12 15 15 14 26 26 107.2092 108.1235 112.54 107.811 110.1066 108.2747 109.8612 112.1912 103.172 102.6198 114.5385 110.8751 112.5733 111.2162 109.2258 112.0639 107.6208 108.8333 107.7219 111.186 111.8599 109.7166 108.1386 107.7225 108.0751 118.2625 119.996 121.7362 118.4099 122.9746 118.6154 122.0698 117.9119 120.0183 120.0684 120.3095 119.606 120.3284 118.3688 121.3023 119.6645 119.0189 121.3164 119.6475 120.1606 120.1913 -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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 27 27 7 7 7 8 8 8 16 16 16 6 6 6 8 8 8 16 16 16 6 6 6 7 7 7 16 16 16 1 1 5 5 17 17 3 3 6 6 9 9 12 12 9 9 11 11 4 4 10 10 10 10 24 24 11 11 25 25 2 2 12 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 11 11 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 10 13 1 9 17 1 9 17 1 9 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 3 10 3 10 3 10 11 12 11 12 4 13 4 13 14 24 14 24 15 25 15 25 2 15 2 15 14 26 14 26 13 26 13 -0.478 179.499 178.1677 -64.6536 64.0822 56.333 173.5118 -57.7524 -64.979 52.1997 -179.0645 -61.6694 179.6918 60.4035 61.652 -56.9869 -176.2751 -178.2224 63.1387 -56.1495 57.6127 -63.4013 176.6717 -63.0902 175.8959 55.9688 177.7479 56.7339 -63.1931 95.7833 -85.0527 -26.4429 152.7212 -154.3221 24.842 1.1675 -178.93 -177.9824 1.9201 -0.9829 179.0406 179.1103 -0.8663 -179.2602 2.2066 0.6421 -177.891 -179.4977 0.2626 0.4798 -179.7599 -179.8462 -0.0308 -1.3027 178.5127 0.1402 179.8884 -179.6129 0.1353 179.4445 -0.3036 -0.372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 323.92449999999985 AuxInfo=1/0/N:7,8,15,13,12,5,14,10,11,6,9,2,1,4,3/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,15.1/rA:27BrBrO1OCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s3s6;s9;s4s10;s10;s11;s2s12;s13s14;s5;s6;s7;s7;s7;s8;s8;s8;s12;s13;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.766840 0.000000 3.508148 6.481816 0.000000 5.254874 6.015203 2.560373 0.000000 2.922012 7.021844 2.808875 5.234534 0.000000 1.973143 5.574609 2.389103 4.402290 1.543946 0.000000 4.299693 7.331699 3.110163 5.253764 1.534157 2.507096 0.000000 3.254846 7.602319 4.294469 6.697434 1.529255 2.534171 2.517982 0.000000 2.775444 5.384670 1.228120 2.882495 2.554342 1.521093 3.026062 3.898547 0.000000 3.474071 4.183667 2.340301 2.434388 3.884814 2.583307 4.184027 5.097680 1.468676 0.000000 4.676311 4.677077 2.780127 1.342123 5.009470 3.875430 5.126570 6.349227 2.488045 1.417556 0.000000 3.595525 2.854372 3.635117 3.684177 4.462331 2.994124 4.829706 5.369655 2.534829 1.414255 2.425056 0.000000 5.705986 4.157741 4.201990 2.329002 6.302743 5.059917 6.373582 7.566190 3.806439 2.476778 1.422109 2.819554 0.000000 4.820657 1.903108 4.766427 4.113085 5.834330 4.377248 6.096145 6.725353 3.790736 2.426177 2.774052 1.383236 2.414591 0.000000 5.761966 2.866056 5.008061 3.596302 6.642501 5.255881 6.781290 7.722228 4.304484 2.836739 2.417280 2.442334 1.378404 1.415490 0.000000 3.094869 7.723981 2.569650 5.128749 1.122211 2.174998 2.169647 2.174388 2.754061 4.212065 5.151931 5.024468 6.529038 6.385169 7.046374 0.000000 2.518655 4.913213 3.250717 4.896105 2.188777 1.114714 2.769960 2.779194 2.193470 2.744672 4.129449 2.668480 5.112088 3.984077 5.050909 3.104598 0.000000 4.630265 6.868058 3.779605 5.629600 2.199538 2.772532 1.094376 2.822628 3.403313 4.275586 5.292642 4.646951 6.389558 5.827753 6.613685 3.104702 2.577849 0.000000 5.097985 8.404711 3.917343 6.114673 2.179063 3.473703 1.097259 2.744694 4.029749 5.247909 6.123368 5.926298 7.394321 7.191471 7.854430 2.528562 3.770705 1.762155 0.000000 4.633705 7.281975 2.509709 4.417102 2.189918 2.785984 1.097817 3.482577 2.705296 3.783146 4.471495 4.666073 5.736415 5.847922 6.318923 2.489426 3.175879 1.776178 1.758741 0.000000 3.528079 7.118404 4.844872 7.055313 2.194186 2.755354 2.864256 1.095263 4.214613 5.188744 6.523561 5.190860 7.616219 6.474369 7.591535 3.104451 2.543528 2.736382 3.204590 3.880517 0.000000 2.866476 7.825211 4.644156 7.047208 2.192876 2.877884 3.483267 1.097312 4.248918 5.430084 6.690783 5.658722 7.897688 7.005514 8.028354 2.478581 3.254367 3.866287 3.718780 4.340093 1.767819 0.000000 4.285972 8.611733 4.921898 7.393132 2.177009 3.490753 2.705244 1.097203 4.720235 5.992063 7.171190 6.355040 8.431459 7.709492 8.660537 2.570779 3.750543 3.075248 2.472525 3.714048 1.763273 1.758631 0.000000 3.101271 2.965778 3.985821 4.593011 4.079396 2.621321 4.590456 4.713898 2.767611 2.172487 3.420999 1.095010 3.914435 2.154413 3.433980 4.788485 2.022906 4.310255 5.659481 4.681378 4.391787 4.963155 5.738070 0.000000 6.648558 5.031352 4.831247 2.518928 7.164389 6.006988 7.159171 8.495391 4.653897 3.448454 2.166151 3.909465 1.090474 3.420958 2.165338 7.295123 6.132524 7.230408 8.130658 6.414939 8.604116 8.833625 9.318304 5.004405 0.000000 6.750476 2.965398 6.082380 4.478069 7.717724 6.320020 7.824867 8.763030 5.398525 3.930611 3.417604 3.425556 2.150719 2.178872 1.094068 8.139049 6.053259 7.601379 8.895262 7.356236 8.579770 9.061729 9.709160 4.325955 2.513189 0.000000 4.812666 6.554754 1.713298 1.045168 4.495733 3.889230 4.551723 5.990514 2.411500 2.548295 1.997680 3.946100 3.253354 4.669695 4.407557 4.251155 4.560037 5.090226 5.333573 3.707103 6.470103 6.335484 6.611630 4.679062 3.557282 5.369337 0.000000 0.4675007 0.1986238 0.1648879 -9.96773 -9.93975 -9.93876 -9.93843 -9.92595 -9.92557 -9.89235 -9.88859 -1.01999 -0.98845 -0.82425 -0.79589 -0.76792 -0.73085 -0.72617 -0.68081 -0.65570 -0.62761 -0.61165 -0.57044 -0.55175 -0.51433 -0.49429 -0.48311 -0.45331 -0.43894 -0.42895 -0.42114 -0.41360 -0.40501 -0.39584 -0.38408 -0.36057 -0.35884 -0.35520 -0.35159 -0.34160 -0.33786 -0.32181 -0.31672 -0.30537 -0.30026 -0.27367 -0.26595 -0.26444 -0.26188 -0.25263 -0.23443 -0.21009 -0.12080 -0.06138 -0.04804 -0.03947 -0.00997 0.02375 0.03858 0.04205 0.04476 0.05594 0.05776 0.07693 0.09062 0.09755 0.10217 0.11056 0.11802 0.12885 0.13659 0.14442 0.14637 0.15334 0.16330 0.16804 0.18026 0.18436 0.18753 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-0.01755 -0.00091 -0.04342 0.03023 -0.02135 -0.01815 -0.00355 -0.04053 0.01143 -0.00626 -0.06715 -0.03352 -0.01786 -0.00712 0.03645 0.01773 0.00170 -0.02084 -0.25711 0.08242 0.19065 0.08849 0.02184 0.02671 0.05967 -0.07879 0.02174 -0.28845 -0.12092 0.06060 -0.14596 0.05393 -0.02985 0.20307 -0.06064 0.20943 -0.26517 0.56713 0.19672 -0.48912 -0.21389 -0.04754 -0.45909 0.27502 0.23487 0.16831 0.48061 0.38268 -0.07805 -0.02086 0.01999 -0.00165 0.20135 -0.24257 -0.07213 0.00709 -0.03912 -0.00500 0.01997 -0.64724 -0.00976 -0.01887 -0.00349 0.00316 -0.00097 0.00830 0.00002 0.00163 -0.00238 -0.00047 0.00449 -0.00319 0.00091 -0.03393 0.00200 0.00027 -0.00054 -0.00049 -0.00035 0.00061 -0.00022 -0.00001 0.00004 -0.00051 0.00094 0.00052 0.00005 0.00031 -0.00719 -0.00682 0.00389 -0.00481 -0.00052 -0.00711 -0.00879 -0.02603 -0.00012 -0.00362 0.03386 0.03925 -0.09091 -0.04291 0.02993 0.01652 0.05923 0.06390 0.05431 -0.00139 0.00195 0.01234 0.02904 0.02517 -0.01553 -0.04957 -0.02345 0.00979 -0.01481 -0.00037 -0.02761 -0.04207 0.00266 0.00722 -0.00002 -0.00238 -0.01338 -0.00266 0.00858 0.03103 -0.00264 -0.00405 -0.01262 0.01796 -0.00650 -0.03191 0.02346 0.02190 -0.23948 0.20516 0.00514 0.34029 -0.74198 0.18279 0.26650 0.20769 0.25187 -0.70540 -0.32697 0.16794 -0.30993 -0.00498 0.03561 0.24085 0.42909 0.40830 0.07772 0.19331 0.68222 0.05451 0.10014 -0.41884 -0.46136 0.09758 -0.52721 -0.19507 0.27179 0.37559 -0.03844 0.18221 -0.05660 0.14617 -0.02303 -0.08323 0.19886 -0.05883 0.13617 0.21606 -0.11964 0.21841 -0.05285 0.12001 -0.11445 0.22392 0.54679 -0.35405 0.07361 -0.06536 -0.21316 -0.08839 -0.04998 -0.00718 0.08695 -0.03655 -0.04159 0.16447 -0.08650 0.11893 -0.05860 0.29930 0.72236 -0.13272 -0.09196 0.09862 0.09969 0.82487 0.43256 -0.28796 0.51521 -0.12818 0.31820 -0.62160 0.09779 0.03853 0.23565 -2.13100 -1.27003 0.85707 0.48841 0.71057 0.17243 -1.69375 -0.00375 0.08898 0.97974 -0.10736 0.45789 0.59496 0.10811 -0.43309 0.10948 -0.05597 -0.51182 0.08296 -0.59375 -0.27445 0.27705 0.47968 0.02045 0.00730 -0.00442 -0.00905 -0.02139 -0.05258 -0.00027 -0.02086 -0.00607 -0.00247 -0.01183 0.00211 -0.02869 -0.00097 0.02090 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.21450 0.77200 1.36119 1.34643 0.94569 0.52995 0.50738 0.17915 0.02847 0.03040 0.02503 1.21269 0.79443 1.32575 1.08095 1.26664 0.48598 0.29086 0.46254 0.02754 0.01269 0.01720 1.13239 0.85929 0.96085 0.87346 1.31642 1.07802 1.02598 0.44233 0.24305 0.32717 1.13224 0.85950 0.94394 0.88984 1.15099 1.11775 1.20551 0.32458 0.33033 0.44326 1.17433 0.81414 0.72500 0.53506 0.83866 0.92349 0.85133 0.03486 0.10371 -0.00323 1.17448 0.81384 0.71858 0.84352 0.91447 0.92831 0.72276 0.18063 0.30181 0.10389 1.17421 0.81430 0.72475 0.69622 0.93296 0.92791 0.86412 0.24173 0.22026 0.13409 1.17421 0.81427 0.72403 0.70409 0.89771 0.89907 0.92799 0.18317 0.18065 0.21264 1.17454 0.81368 0.78957 0.29674 0.94012 0.83486 0.72608 -0.03854 0.03527 0.13774 1.17420 0.81388 0.74465 0.44296 0.89912 0.89763 0.86493 -0.04896 -0.11719 0.13452 1.17442 0.81384 0.77812 0.31716 0.96038 0.80101 0.78304 0.02562 0.06627 0.14339 1.17434 0.81388 0.75273 0.55088 0.93195 0.89358 0.80591 -0.00576 0.12049 0.17212 1.17432 0.81405 0.75262 0.53550 0.91118 0.90732 0.82275 0.09157 0.13513 0.20310 1.17439 0.81397 0.73679 0.71049 0.93341 0.81126 0.83465 0.06092 0.04035 0.20180 1.17440 0.81402 0.76026 0.50998 0.95174 0.87518 0.78744 0.14653 -0.01100 0.14151 0.50571 0.23910 0.50765 0.19216 0.51413 0.27491 0.51264 0.25761 0.51342 0.23315 0.51490 0.27019 0.51205 0.24308 0.51361 0.26115 0.51357 0.22522 0.51007 0.21930 0.51203 0.23189 0.42940 0.16590 -0.6849 -1.2211 1.2892 1.9032 -99.8392 -111.3204 -111.9760 5.1670 -1.8144 -2.1595 7.8726 -3.6085 -4.2641 5.1670 -1.8144 -2.1595 -11.0590 111.9025 141.9550 -20.2925 44.6433 57.9839 -18.6587 41.4030 43.6495 -0.6718 -3970.4362 -1358.5969 -1186.3668 187.7165 183.6429 110.0491 -301.2709 217.7590 -322.1025 -966.8644 -929.7805 -427.4600 -112.3559 54.9767 31.9581 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 0 323.92449999999985 AuxInfo=1/0/N:7,8,15,13,12,5,14,10,11,6,9,2,1,4,3/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,15.1/rA:27BrBrO1OCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s3s6;s9;s4s10;s10;s11;s2s12;s13s14;s5;s6;s7;s7;s7;s8;s8;s8;s12;s13;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.006854 0.000000 3.555497 6.616381 0.000000 5.303180 6.152618 2.518929 0.000000 3.009170 7.115586 2.851363 5.218609 0.000000 2.069343 5.699482 2.424505 4.405361 1.538715 0.000000 4.403732 7.328222 3.218628 5.257456 1.556782 2.506291 0.000000 3.340035 7.755880 4.341103 6.706600 1.543903 2.563702 2.541595 0.000000 2.839587 5.460447 1.291751 2.876395 2.580888 1.529306 3.070453 3.944595 0.000000 3.589964 4.261062 2.394087 2.464337 3.910484 2.620772 4.184436 5.161282 1.470824 0.000000 4.794120 4.783190 2.808766 1.370563 5.039542 3.923625 5.137611 6.417316 2.505415 1.445788 0.000000 3.764010 2.916732 3.708118 3.742423 4.499327 3.055156 4.803419 5.457207 2.548458 1.429311 2.472372 0.000000 5.833175 4.243490 4.228410 2.391003 6.320483 5.101543 6.350181 7.629165 3.810859 2.482101 1.419992 2.840888 0.000000 5.006650 1.961291 4.842054 4.191888 5.879763 4.451056 6.064647 6.827649 3.813986 2.448001 2.822051 1.396360 2.440775 0.000000 5.926832 2.927885 5.064589 3.678479 6.676183 5.317578 6.748387 7.809180 4.321339 2.851461 2.447796 2.456451 1.401802 1.421566 0.000000 3.184398 7.816634 2.542894 5.056371 1.105431 2.151786 2.173663 2.182951 2.749227 4.210894 5.142210 5.049412 6.514339 6.417517 7.058807 0.000000 2.548105 5.007257 3.315184 4.934935 2.188670 1.101936 2.784380 2.809481 2.201550 2.778655 4.193290 2.705329 5.163768 4.041089 5.108519 3.079817 0.000000 4.713211 6.838191 3.937179 5.706054 2.212741 2.775850 1.106963 2.817234 3.473862 4.304632 5.354006 4.619680 6.408801 5.797216 6.601741 3.104921 2.597477 0.000000 5.191413 8.408908 3.997041 6.098547 2.185287 3.468625 1.104370 2.747773 4.067024 5.247794 6.125308 5.907429 7.364493 7.165233 7.820788 2.517876 3.789591 1.784696 0.000000 4.742245 7.217102 2.646726 4.408381 2.220268 2.776280 1.102812 3.516070 2.741824 3.745236 4.443351 4.588291 5.663405 5.755807 6.226646 2.514526 3.170764 1.797145 1.782494 0.000000 3.674782 7.295869 4.924604 7.103281 2.201171 2.816796 2.825488 1.107223 4.283631 5.280678 6.624803 5.305983 7.711728 6.605550 7.708587 3.110048 2.610944 2.649784 3.139323 3.853987 0.000000 2.882427 7.957987 4.655116 7.028437 2.206314 2.870291 3.516868 1.102836 4.258461 5.462263 6.732063 5.718345 7.937733 7.084800 8.094093 2.527936 3.214744 3.850424 3.753848 4.386753 1.789548 0.000000 4.352789 8.771778 4.936642 7.366673 2.180578 3.512050 2.743760 1.104739 4.753072 6.042271 7.215015 6.438562 8.472654 7.806895 8.734271 2.537964 3.804504 3.113918 2.486396 3.753952 1.786362 1.786816 0.000000 3.292033 3.003253 4.077321 4.647142 4.145435 2.708919 4.586858 4.834260 2.796724 2.193917 3.469806 1.092687 3.933150 2.156701 3.440956 4.848822 2.070648 4.283202 5.668413 4.628075 4.540476 5.050650 5.863563 0.000000 6.770720 5.107608 4.858869 2.592955 7.187577 6.052372 7.148735 8.559458 4.668981 3.462651 2.164753 3.933791 1.093065 3.442489 2.179913 7.283208 6.191348 7.269619 8.110550 6.360741 8.699731 8.875943 9.356496 5.026085 0.000000 6.923629 3.022693 6.134896 4.557506 7.751708 6.385353 7.783472 8.855045 5.415180 3.945264 3.440287 3.442224 2.168500 2.186631 1.093859 8.151592 6.116050 7.580177 8.851778 7.250896 8.703404 9.135243 9.787871 4.335318 2.519319 0.000000 4.730059 6.565901 1.586628 1.034708 4.391977 3.767539 4.506201 5.897039 2.293169 2.455796 1.946331 3.873875 3.242530 4.628574 4.393460 4.111922 4.464505 5.100226 5.283977 3.688783 6.399608 6.213621 6.495606 4.601426 3.598089 5.363537 0.000000 0.4490800 0.1889358 0.1592887 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= 174 174 174 174 174 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6328 NPrTT= 31197 LenC2= 5944 LenP2D= 19972. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 176 RedAO= T EigKep= 5.57D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 174 174 174 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -602.532497292433 -602.557316542444 -0.024819250011 -602.759601459271 -0.202284916827 -602.770176776958 -0.010575317687 -602.820881157417 -0.050704380458 -602.822546461226 -0.001665303809 -602.822748444319 -0.000201983093 -602.822804158633 -0.000055714314 -602.822812007002 -0.000007848369 -602.822812578663 -0.000000571661 -602.822812640654 -0.000000061991 -602.822812648909 -0.000000008255 -602.822812649704 -0.000000000794 -602.822812649746 -0.000000000043 -602.822812649750 -0.000000000004 -602.822812650 15 5.828025298897e+02 -3.232839099869e+03 1.127883372403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199848. IVT= 113644 IEndB= 113644 NGot= 402653184 MDV= 281225865 LenX= 281225865 LenY= 281194448 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.69449552e-01 -4.80418102e-01 5.07212867e-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 35 35 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002109619 0.003721425 -0.023369860 0.007446286 -0.018161313 -0.010647927 -0.026499880 0.064671793 0.035444947 -0.025297876 0.033258888 0.018348534 -0.002886015 0.008392422 -0.005218274 -0.004633442 -0.011204871 0.019396468 0.001938140 0.005050067 0.007599884 -0.007991741 0.000521005 -0.003632989 0.028010149 -0.053020345 -0.029156140 -0.002526229 -0.003912648 -0.003153833 0.013378889 -0.001383210 -0.000629534 -0.009074609 -0.007838776 -0.002159557 -0.006333960 0.007722152 0.004498172 0.001342478 0.005113996 0.002542128 0.010874640 -0.009167932 -0.005396819 0.004486286 -0.008513868 0.000587350 -0.003260918 0.006792651 -0.000834352 0.002986465 -0.007986656 -0.000604944 -0.005299415 0.000098272 0.000570787 0.002633404 0.001796222 0.001599528 0.004095030 -0.006886264 0.000379694 0.000188439 0.001301350 -0.004178039 -0.003505764 0.000745289 0.004519743 0.002999760 0.000309245 -0.000661112 0.000248864 0.001281338 0.000712974 0.000037266 -0.000307434 -0.000137620 0.018753373 -0.012392800 -0.006419207 0.064671793 0.014147957 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -602.836077426522 -602.836206607238 -0.000129180716 -602.836201900267 0.000004706971 -602.836207856404 -0.000005956137 -602.836208072162 -0.000000215758 -602.836208098402 -0.000000026240 -602.836208110436 -0.000000012034 -602.836208110766 -0.000000000330 -602.836208110856 -0.000000000090 -602.836208110866 -0.000000000009 -602.836208111 10 5.821648312396e+02 -3.210219982041e+03 1.116883599982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199848. IVT= 113644 IEndB= 113644 NGot= 402653184 MDV= 281225865 LenX= 281225865 LenY= 281194448 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798186 -18.793472 -10.026771 -10.002544 -9.983297 -9.979091 -9.953199 -9.948685 -9.948659 -9.934530 -9.929487 -9.900300 -9.894635 -1.001544 -0.970548 -0.821306 -0.784826 -0.763658 -0.730210 -0.724484 -0.686799 -0.658569 -0.627016 -0.613959 -0.571451 -0.551150 -0.517526 -0.493488 -0.483961 -0.454433 -0.436898 -0.425115 -0.420904 -0.412252 -0.404837 -0.393264 -0.381518 -0.362741 -0.361149 -0.355293 -0.348479 -0.338878 -0.334259 -0.324102 -0.322296 -0.306838 -0.302852 -0.274354 -0.267601 -0.266530 -0.260021 -0.253839 -0.240376 -0.217248 -0.136329 -0.076849 -0.059842 -0.057287 -0.020808 0.022647 0.038684 0.042806 0.043565 0.051633 0.054923 0.077108 0.086800 0.087485 0.097416 0.105768 0.118552 0.127177 0.129998 0.140243 0.144549 0.147090 0.158297 0.163522 0.176614 0.179613 0.182442 0.198408 0.201543 0.213151 0.217584 0.228193 0.233084 0.253743 0.266060 0.269939 0.275271 0.281984 0.294650 0.311152 0.315836 0.329078 0.332063 0.342975 0.345007 0.349525 0.357309 0.360906 0.363443 0.369825 0.378559 0.382409 0.385641 0.397905 0.400979 0.406844 0.425602 0.430738 0.441188 0.444901 0.445648 0.465597 0.473838 0.486580 0.497692 0.502235 0.505891 0.527151 0.566406 0.571855 0.587012 0.597971 0.621517 0.637315 0.684247 0.715561 0.721847 0.737004 0.751038 0.798666 0.828270 0.853849 0.911098 0.930296 0.941503 0.955609 0.968670 0.973366 0.999569 1.012446 1.038960 1.045493 1.081393 1.083119 1.102908 1.120952 1.126421 1.135831 1.150558 1.180354 1.207404 1.283589 1.309986 1.371265 1.397320 1.658371 1.742133 6.812680 7.791499 22.267486 22.463336 22.498037 22.537621 22.569667 22.598021 22.630751 22.652490 22.661381 22.672211 22.747410 41.522343 41.527358 29.115618 29.116768 15.955799 15.955818 15.957625 15.956607 15.952912 15.953146 15.955373 15.954000 15.959151 15.956861 15.956614 2.446858 2.695482 1.425746 1.125119 0.954291 1.505017 1.050980 1.575813 1.460434 1.358528 1.538945 1.498643 1.635108 1.333483 1.540320 1.392667 1.491974 1.317308 1.173017 1.200235 1.563811 1.081324 1.411211 1.277592 1.504986 1.360829 1.186746 1.264046 1.186999 1.390193 1.698585 1.592761 1.233127 1.180238 1.143223 0.771237 1.154525 1.063134 0.879317 2.134300 1.537972 1.774236 1.394077 1.452875 1.650830 1.663323 0.449761 0.342005 0.362311 0.453279 0.441850 0.596446 1.371664 1.123217 1.755625 1.204726 1.182904 1.479640 1.210847 1.488889 1.078681 1.296292 1.329209 0.906477 1.499713 1.463634 1.042463 1.406379 1.511627 1.335308 1.303415 1.717091 1.675090 1.398862 1.466294 1.475218 1.402712 1.372044 1.505021 1.501047 1.355927 1.230303 1.428005 1.386649 1.330755 1.874154 1.839680 2.052349 1.759727 2.005419 1.714417 1.632966 1.871842 1.766015 1.641474 2.337531 1.620441 1.535038 2.024444 1.627787 1.718244 2.019521 1.852857 1.988471 1.942614 1.934929 1.918471 1.515032 2.179055 1.941371 2.000322 2.817324 2.559201 2.124216 2.093768 2.402823 2.389501 2.424932 2.501076 2.401952 2.127700 2.207128 3.004090 2.838659 2.910754 2.779825 2.870742 2.988028 2.967580 3.059785 2.921882 2.732391 2.661319 2.790853 2.875195 2.957811 2.741304 2.707018 2.656192 2.545986 2.832554 2.850533 2.696948 2.786757 2.846991 2.848152 5.271907 5.131266 3.260771 3.461676 57.403024 57.407056 57.412646 57.404083 57.400793 57.393025 57.395421 57.375468 57.393987 57.390532 57.380517 105.841185 105.847100 5.821648312396D+02 PT2188.800S 2018-03-15T12:35:41.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br Br O O C C C C C C C C C C C H H H H H H H H H H H H 0.059803 0.022727 -0.258964 -0.397937 0.002656 -0.702310 -0.730544 -0.717816 0.289940 0.194269 0.136746 -0.210106 -0.347549 -0.318011 -0.150065 0.255193 0.300193 0.210955 0.229748 0.253432 0.214913 0.244869 0.225241 0.261209 0.270626 0.256083 0.404699 0.00000 -9.97909 -9.95320 -9.94869 -9.94866 -9.93453 -9.92949 -9.90030 -9.89463 -1.00154 -0.97055 -0.82131 -0.78483 -0.76366 -0.73021 -0.72448 -0.68680 -0.65857 -0.62702 -0.61396 -0.57145 -0.55115 -0.51753 -0.49349 -0.48396 -0.45443 -0.43690 -0.42512 -0.42090 -0.41225 -0.40484 -0.39326 -0.38152 -0.36274 -0.36115 -0.35529 -0.34848 -0.33888 -0.33426 -0.32410 -0.32230 -0.30684 -0.30285 -0.27435 -0.26760 -0.26653 -0.26002 -0.25384 -0.24038 -0.21725 -0.13633 -0.07685 -0.05984 -0.05729 -0.02081 0.02265 0.03868 0.04281 0.04357 0.05163 0.05492 0.07711 0.08680 0.08749 0.09742 0.10577 0.11855 0.12718 0.13000 0.14024 0.14455 0.14709 0.15830 0.16352 0.17661 0.17961 0.18244 0.19841 0.20154 0.21315 0.21758 0.22819 0.23308 0.25374 0.26606 0.26994 0.27527 0.28198 0.29465 0.31115 0.31584 0.32908 0.33206 0.34297 0.34501 0.34953 0.35731 0.36091 0.36344 0.36983 0.37856 0.38241 0.38564 0.39791 0.40098 0.40684 0.42560 0.43074 0.44119 0.44490 0.44565 0.46560 0.47384 0.48658 0.49769 0.50223 0.50589 0.52715 0.56641 0.57185 0.58701 0.59797 0.62152 0.63732 0.68425 0.71556 0.72185 0.73700 0.75104 0.79867 0.82827 0.85385 0.91110 0.93030 0.94150 0.95561 0.96867 0.97337 0.99957 1.01245 1.03896 1.04549 1.08139 1.08312 1.10291 1.12095 1.12642 1.13583 1.15056 1.18035 1.20740 1.28359 1.30999 1.37126 1.39732 1.65837 1.74213 6.81268 7.79150 22.26749 22.46334 22.49804 22.53762 22.56967 22.59802 22.63075 22.65249 22.66138 22.67221 22.74741 41.52234 41.52736 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79819 -18.79347 -10.02677 -10.00254 -9.98330 -9.97909 -9.95320 -9.94869 -9.94866 -9.93453 -9.92949 -9.90030 -9.89463 -1.00154 -0.97055 -0.82131 -0.78483 -0.76366 -0.73021 -0.72448 -0.68680 -0.65857 -0.62702 -0.61396 -0.57145 -0.55115 -0.51753 -0.49349 -0.48396 -0.45443 -0.43690 -0.42512 -0.42090 -0.41225 -0.40484 -0.39326 -0.38152 -0.36274 -0.36115 -0.35529 -0.34848 -0.33888 -0.33426 -0.32410 -0.32230 -0.30684 -0.30285 -0.27435 -0.26760 -0.26653 -0.26002 -0.25384 -0.24038 -0.21725 -0.13633 -0.07685 -0.05984 -0.05729 -0.02081 0.02265 0.03868 0.04281 0.04357 0.05163 0.05492 0.07711 0.08680 0.08749 0.09742 0.10577 0.11855 0.12718 0.13000 0.14024 0.14455 0.14709 0.15830 0.16352 0.17661 0.17961 0.18244 0.19841 0.20154 0.21315 0.21758 0.22819 0.23308 0.25374 0.26606 0.26994 0.27527 0.28198 0.29465 0.31115 0.31584 0.32908 0.33206 0.34297 0.34501 0.34953 0.35731 0.36091 0.36344 0.36983 0.37856 0.38241 0.38564 0.39791 0.40098 0.40684 0.42560 0.43074 0.44119 0.44490 0.44565 0.46560 0.47384 0.48658 0.49769 0.50223 0.50589 0.52715 0.56641 0.57185 0.58701 0.59797 0.62152 0.63732 0.68425 0.71556 0.72185 0.73700 0.75104 0.79867 0.82827 0.85385 0.91110 0.93030 0.94150 0.95561 0.96867 0.97337 0.99957 1.01245 1.03896 1.04549 1.08139 1.08312 1.10291 1.12095 1.12642 1.13583 1.15056 1.18035 1.20740 1.28359 1.30999 1.37126 1.39732 1.65837 1.74213 6.81268 7.79150 22.26749 22.46334 22.49804 22.53762 22.56967 22.59802 22.63075 22.65249 22.66138 22.67221 22.74741 41.52234 41.52736 -0.00001 0.00006 -0.00031 -0.00015 0.00021 -0.00018 -0.00006 0.00004 -0.00012 -0.00013 -0.00016 -0.00024 0.00002 0.00615 0.00934 0.03131 0.30823 0.08428 -0.10282 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.21641 0.76893 1.35180 1.34184 0.94359 0.54332 0.52225 0.21262 0.02932 0.03099 0.02368 1.21456 0.78815 1.31988 1.06548 1.27285 0.49210 0.29437 0.47760 0.02697 0.01244 0.01775 1.13249 0.85922 0.96273 0.90547 1.30142 1.05387 1.02416 0.45469 0.25434 0.35349 1.13230 0.85941 0.94943 0.89761 1.15024 1.10338 1.20152 0.29638 0.33966 0.45377 1.17434 0.81414 0.72601 0.54642 0.83836 0.93254 0.83958 0.03900 0.11916 -0.00515 1.17457 0.81383 0.72631 0.82428 0.90892 0.92407 0.69480 0.15372 0.26723 0.13954 1.17425 0.81432 0.72425 0.70489 0.92888 0.91901 0.85555 0.23616 0.21125 0.13699 1.17425 0.81429 0.72333 0.71094 0.88762 0.89409 0.92564 0.17355 0.17900 0.21071 1.17463 0.81371 0.78716 0.34830 0.93043 0.82020 0.70781 -0.04611 0.02556 0.14931 1.17425 0.81391 0.74384 0.47205 0.88990 0.89090 0.85588 -0.06539 -0.11400 0.14603 1.17447 0.81387 0.77628 0.34139 0.95070 0.79393 0.77502 0.01701 0.06860 0.15169 1.17436 0.81390 0.75372 0.56418 0.92669 0.89104 0.79905 0.00990 0.11963 0.17804 1.17434 0.81408 0.75214 0.54451 0.91160 0.90231 0.81580 0.08415 0.13075 0.21036 1.17447 0.81398 0.73877 0.70682 0.92270 0.79292 0.82446 0.04341 0.05344 0.20955 1.17444 0.81404 0.76131 0.52566 0.95327 0.86876 0.77547 0.14647 -0.01306 0.14806 0.51113 0.22433 0.51259 0.19153 0.50934 0.28467 0.50958 0.26194 0.51134 0.23920 0.51006 0.28363 0.50907 0.24732 0.51038 0.26847 0.51302 0.22901 0.50878 0.22244 0.51121 0.23045 0.43894 0.17156 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 Br Br O O C C C C C C C C C C C H H H H H H H H H H H H 0.015235 0.017856 -0.301892 -0.383696 -0.024400 -0.627270 -0.705563 -0.693429 0.289010 0.192619 0.137040 -0.230520 -0.340050 -0.280523 -0.154415 0.264537 0.295876 0.205987 0.228474 0.249455 0.206306 0.243616 0.221155 0.257968 0.268782 0.258347 0.389495 0.00000 -1.48931913e-01 -7.35850878e-01 5.27929225e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3785 -1.8703 1.3419 2.3328 -98.6413 -113.3638 -112.9181 5.7648 -2.4846 -2.4507 9.6664 -5.0560 -4.6104 5.7648 -2.4846 -2.4507 -7.8427 102.1336 145.1228 -19.5914 43.7756 62.5466 -17.8681 39.3070 41.4433 -0.1621 -4056.0156 -1448.0883 -1204.9766 223.7710 154.8584 138.6360 -291.2243 190.0627 -310.2862 -995.6357 -951.0149 -446.1735 -104.6000 43.7830 42.1861 0 -602.8362081 8.698E-9 7.724E-5 7.1867326,-3.7590407,-3.4276919,4.2860075,-1.8472708,-1.8220342 C01 [X(C11H12Br2O2)] -0.1489319 -0.7358509 0.5279292 @ -0.000033797 0.000019741 -0.000025197 0.000005433 0.000033423 0.000018532 -0.000104753 0.000180238 0.000013035 0.000091754 0.000004854 0.000036543 -0.000042847 0.000087180 0.000016563 -0.000070619 -0.000008860 -0.000157182 0.000035033 0.000052666 0.000016230 -0.000011611 0.000003519 -0.000001581 0.000163250 -0.000269373 0.000235756 0.000015694 -0.000150672 -0.000201750 0.000031254 0.000229006 0.000118326 -0.000027075 0.000008733 0.000001448 0.000004433 -0.000191003 -0.000093805 -0.000073153 -0.000006380 0.000007740 0.000006318 0.000125629 0.000066297 0.000016918 -0.000024755 -0.000004459 0.000055855 0.000013459 0.000043577 0.000021201 -0.000044532 -0.000004508 -0.000045574 -0.000015190 -0.000001362 -0.000008236 -0.000006869 -0.000026446 0.000009829 -0.000032885 -0.000010776 -0.000000140 0.000008306 -0.000013680 -0.000014475 -0.000000063 0.000025807 -0.000022428 0.000013997 0.000006953 0.000015603 0.000024269 0.000017366 0.000011312 -0.000011088 -0.000009014 -0.000029178 -0.000043353 -0.000074414 323.92449999999985 AuxInfo=1/0/N:7,8,15,13,12,5,14,10,11,6,9,2,1,4,3/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,15.1/rA:27BrBrO1OCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s3s6;s9;s4s10;s10;s11;s2s12;s13s14;s5;s6;s7;s7;s7;s8;s8;s8;s12;s13;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000271753 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H12Br2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.92449999999985 0 1 AuxInfo=1/0/N:7,8,15,13,12,5,14,10,11,6,9,2,1,4,3/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,15.1/rA:27BrBrO1OCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s3s6;s9;s4s10;s10;s11;s2s12;s13s14;s5;s6;s7;s7;s7;s8;s8;s8;s12;s13;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24699.inp" -scrdir="/scratch/" chk=000271753-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 000271753 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 79 79 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000412 0.000091 0.041308 0.012314 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.424758e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 908.3353329063 176 398 176 54 54 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 27 27 27 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 0 323.92449999999985 AuxInfo=1/0/N:7,8,15,13,12,5,14,10,11,6,9,2,1,4,3/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,15.1/rA:27BrBrO1OCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s3s6;s9;s4s10;s10;s11;s2s12;s13s14;s5;s6;s7;s7;s7;s8;s8;s8;s12;s13;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.006854 0.000000 3.555498 6.616381 0.000000 5.303180 6.152618 2.518929 0.000000 3.009169 7.115585 2.851363 5.218609 0.000000 2.069343 5.699482 2.424505 4.405361 1.538714 0.000000 4.403732 7.328223 3.218628 5.257456 1.556782 2.506291 0.000000 3.340034 7.755879 4.341104 6.706600 1.543903 2.563702 2.541596 0.000000 2.839586 5.460446 1.291751 2.876395 2.580888 1.529306 3.070453 3.944594 0.000000 3.589965 4.261061 2.394088 2.464337 3.910484 2.620773 4.184436 5.161282 1.470824 0.000000 4.794120 4.783190 2.808766 1.370563 5.039541 3.923625 5.137611 6.417316 2.505415 1.445788 0.000000 3.764010 2.916731 3.708118 3.742422 4.499327 3.055156 4.803420 5.457208 2.548458 1.429311 2.472372 0.000000 5.833175 4.243490 4.228410 2.391003 6.320483 5.101543 6.350182 7.629166 3.810860 2.482101 1.419993 2.840888 0.000000 5.006651 1.961291 4.842055 4.191888 5.879763 4.451056 6.064647 6.827650 3.813986 2.448001 2.822051 1.396360 2.440775 0.000000 5.926832 2.927885 5.064589 3.678479 6.676183 5.317578 6.748387 7.809179 4.321339 2.851461 2.447797 2.456450 1.401803 1.421565 0.000000 3.184398 7.816633 2.542894 5.056371 1.105431 2.151786 2.173663 2.182952 2.749226 4.210894 5.142210 5.049412 6.514339 6.417518 7.058806 0.000000 2.548105 5.007257 3.315184 4.934934 2.188670 1.101936 2.784381 2.809481 2.201549 2.778655 4.193289 2.705329 5.163769 4.041089 5.108518 3.079817 0.000000 4.713211 6.838190 3.937179 5.706054 2.212741 2.775849 1.106964 2.817234 3.473862 4.304632 5.354006 4.619680 6.408801 5.797216 6.601741 3.104922 2.597477 0.000000 5.191413 8.408907 3.997041 6.098547 2.185287 3.468624 1.104370 2.747773 4.067023 5.247794 6.125307 5.907429 7.364493 7.165233 7.820788 2.517877 3.789591 1.784696 0.000000 4.742245 7.217102 2.646726 4.408381 2.220268 2.776280 1.102812 3.516071 2.741824 3.745236 4.443351 4.588291 5.663405 5.755807 6.226645 2.514526 3.170764 1.797145 1.782494 0.000000 3.674782 7.295869 4.924605 7.103281 2.201172 2.816796 2.825489 1.107223 4.283631 5.280679 6.624803 5.305984 7.711729 6.605551 7.708587 3.110048 2.610945 2.649784 3.139323 3.853988 0.000000 2.882427 7.957986 4.655116 7.028437 2.206314 2.870291 3.516868 1.102836 4.258461 5.462264 6.732062 5.718346 7.937733 7.084801 8.094093 2.527935 3.214744 3.850424 3.753848 4.386752 1.789547 0.000000 4.352788 8.771777 4.936642 7.366673 2.180578 3.512050 2.743760 1.104738 4.753072 6.042270 7.215015 6.438562 8.472654 7.806895 8.734271 2.537965 3.804504 3.113918 2.486396 3.753952 1.786361 1.786815 0.000000 3.292033 3.003253 4.077322 4.647142 4.145435 2.708919 4.586859 4.834260 2.796724 2.193917 3.469806 1.092687 3.933150 2.156701 3.440956 4.848823 2.070648 4.283202 5.668413 4.628075 4.540476 5.050650 5.863563 0.000000 6.770720 5.107609 4.858869 2.592955 7.187576 6.052372 7.148735 8.559458 4.668981 3.462651 2.164753 3.933791 1.093064 3.442489 2.179914 7.283207 6.191348 7.269618 8.110550 6.360740 8.699731 8.875943 9.356495 5.026084 0.000000 6.923629 3.022693 6.134897 4.557507 7.751708 6.385353 7.783472 8.855045 5.415180 3.945264 3.440287 3.442223 2.168500 2.186630 1.093859 8.151592 6.116050 7.580177 8.851777 7.250895 8.703405 9.135243 9.787871 4.335318 2.519320 0.000000 4.730059 6.565901 1.586628 1.034709 4.391977 3.767539 4.506201 5.897039 2.293169 2.455796 1.946331 3.873875 3.242530 4.628574 4.393460 4.111922 4.464506 5.100226 5.283976 3.688783 6.399608 6.213621 6.495606 4.601426 3.598089 5.363538 0.000000 C11H12Br2O2 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 0 323.92449999999985 AuxInfo=1/0/N:7,8,15,13,12,5,14,10,11,6,9,2,1,4,3/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,15.1/rA:27BrBrO1OCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s3s6;s9;s4s10;s10;s11;s2s12;s13s14;s5;s6;s7;s7;s7;s8;s8;s8;s12;s13;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4490800 0.1889358 0.1592887 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= 6328 NPrTT= 31197 LenC2= 5944 LenP2D= 19972. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 176 RedAO= T EigKep= 5.57D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 174 174 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -602.557030098359 -602.533741514174 0.023288584185 -602.744736438249 -0.210994924075 -602.744050740637 0.000685697612 -602.819442190978 -0.075391450340 -602.834868553607 -0.015426362629 -602.835837422321 -0.000968868714 -602.836155216801 -0.000317794480 -602.836187372648 -0.000032155846 -602.836188892564 -0.000001519916 -602.836189032501 -0.000000139938 -602.836189067123 -0.000000034621 -602.836189070421 -0.000000003298 -602.836189070798 -0.000000000377 -602.836189070845 -0.000000000047 -602.836189070864 -0.000000000018 -602.836189071 16 5.821646611087e+02 -3.210219558184e+03 1.116883375098e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200136. IVT= 113932 IEndB= 113932 NGot= 402653184 MDV= 281225577 LenX= 281225577 LenY= 281194160 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652734 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094419. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 82 vectors produced by pass 0 Test12= 7.84D-15 1.19D-09 XBig12= 5.32D+02 1.27D+01. AX will form 82 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.84D-15 1.19D-09 XBig12= 1.69D+02 2.02D+00. 81 vectors produced by pass 2 Test12= 7.84D-15 1.19D-09 XBig12= 7.24D-01 1.79D-01. 81 vectors produced by pass 3 Test12= 7.84D-15 1.19D-09 XBig12= 7.03D-04 2.95D-03. 56 vectors produced by pass 4 Test12= 7.84D-15 1.19D-09 XBig12= 1.31D-07 3.34D-05. 7 vectors produced by pass 5 Test12= 7.84D-15 1.19D-09 XBig12= 1.27D-11 4.07D-07. 2 vectors produced by pass 6 Test12= 7.84D-15 1.19D-09 XBig12= 1.53D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 390 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.929 -4.202 173.647 -2.132 -1.292 110.047 387.669 -31.406 360.499 5.307 -7.619 184.789 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1433S 2018-03-15T12:41:47.000+01:00 -18.79819 -18.79347 -10.02677 -10.00255 -9.98330 -9.97909 -9.95320 -9.94869 -9.94867 -9.93454 -9.92950 -9.90030 -9.89464 -1.00154 -0.97055 -0.82131 -0.78483 -0.76366 -0.73021 -0.72448 -0.68680 -0.65857 -0.62702 -0.61396 -0.57145 -0.55115 -0.51753 -0.49349 -0.48396 -0.45443 -0.43690 -0.42511 -0.42091 -0.41225 -0.40484 -0.39327 -0.38152 -0.36274 -0.36115 -0.35530 -0.34848 -0.33888 -0.33426 -0.32410 -0.32230 -0.30684 -0.30285 -0.27435 -0.26759 -0.26653 -0.26003 -0.25384 -0.24038 -0.21725 -0.13633 -0.07685 -0.05985 -0.05729 -0.02081 0.02269 0.03865 0.04280 0.04359 0.05165 0.05492 0.07711 0.08680 0.08749 0.09740 0.10576 0.11854 0.12718 0.13000 0.14023 0.14456 0.14708 0.15830 0.16352 0.17661 0.17960 0.18243 0.19841 0.20153 0.21314 0.21756 0.22820 0.23308 0.25373 0.26604 0.26993 0.27524 0.28198 0.29463 0.31112 0.31584 0.32901 0.33206 0.34295 0.34499 0.34951 0.35729 0.36090 0.36344 0.36981 0.37856 0.38242 0.38563 0.39787 0.40097 0.40684 0.42557 0.43072 0.44117 0.44487 0.44563 0.46559 0.47387 0.48657 0.49770 0.50225 0.50591 0.52713 0.56639 0.57188 0.58702 0.59797 0.62151 0.63731 0.68427 0.71555 0.72183 0.73702 0.75106 0.79872 0.82825 0.85383 0.91110 0.93029 0.94148 0.95558 0.96866 0.97334 0.99955 1.01245 1.03896 1.04549 1.08138 1.08311 1.10288 1.12094 1.12640 1.13583 1.15053 1.18033 1.20737 1.28358 1.30998 1.37126 1.39731 1.65838 1.74210 6.81266 7.79150 22.26748 22.46333 22.49803 22.53762 22.56966 22.59802 22.63074 22.65248 22.66138 22.67221 22.74741 41.52235 41.52736 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 Br Br O O C C C C C C C C C C C H H H H H H H H H H H H 0.015175 0.017862 -0.301890 -0.383652 -0.024661 -0.627138 -0.705543 -0.693363 0.289050 0.192674 0.136955 -0.230514 -0.340056 -0.280514 -0.154471 0.264607 0.295869 0.206002 0.228486 0.249452 0.206306 0.243622 0.221146 0.257961 0.268776 0.258366 0.389497 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br Br O O C C C C C C C C C C C 0.015175 0.017862 -0.301890 0.005845 0.239945 -0.331269 -0.021604 -0.022290 0.289050 0.192674 0.136955 0.027447 -0.071280 -0.280514 0.103895 0.00000 -1.69033051e-02 -2.38232927e-01 8.86300056e-01 2.12929155e+02 -4.20203119e+00 1.73646966e+02 -2.13229451e+00 -1.29172260e+00 1.10046610e+02 -8.4427 -4.5392 -2.8290 -0.0002 0.0003 0.0003 24.8863 39.4688 63.2612 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 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 24.7501 39.4423 63.2563 75.2676 107.6120 140.9119 146.9707 167.2588 195.6572 196.7422 224.7533 263.7516 266.2601 301.5057 312.8773 337.3928 398.9428 420.9660 431.1393 446.5855 493.7910 516.3960 580.0964 610.8185 677.4781 698.9350 760.1174 772.6457 830.7352 834.9992 848.1302 876.5181 923.0220 931.3772 936.4084 959.0530 967.9482 1004.8505 1069.1984 1098.6953 1120.2210 1129.6095 1153.9782 1179.9380 1215.9293 1256.1746 1265.5936 1283.5781 1298.9429 1334.6692 1370.9959 1380.4160 1385.3284 1398.3366 1401.5770 1457.2814 1464.1388 1471.7423 1480.0519 1491.0753 1535.1972 1564.3208 1625.8397 2794.2716 2978.8315 2983.0805 3030.6415 3070.1671 3073.4600 3083.4547 3095.0552 3098.6881 3163.3829 3173.7345 3185.0499 9.5008 6.1149 3.0041 4.8481 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