Gaussian 09 GINC-KIMIK2073 CBGUSER 000233966 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 235.99849999999986 0 1 AuxInfo=1/0/N:12,10,11,7,6,13,5,8,9,1,4,3,2/CRV:1.3,2.3,3.3,6.3,8.3,9.3/rA:22BrOOOCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s3s5;s4s5;s2;s3s8;s8;s9;s10;s1s11s12;s5;s6;s6;s7;s7;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15144.inp" -scrdir="/scratch/" chk=000233966.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 000233966 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 5 8 6 9 7 22 6 7 14 15 16 17 18 9 10 11 12 19 13 20 13 21 1.9107 1.467 1.3826 1.4546 1.3839 1.4273 0.9833 1.5305 1.535 1.1151 1.1048 1.106 1.1086 1.1074 1.4154 1.3968 1.3968 1.3998 1.089 1.3981 1.0908 1.3971 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 2 2 2 6 6 7 3 3 3 5 5 15 4 4 4 5 5 17 2 2 9 3 3 8 8 8 12 9 9 13 10 10 13 1 1 11 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 9 22 6 7 14 7 14 14 5 15 16 15 16 16 5 17 18 17 18 18 9 10 10 8 11 11 12 19 19 13 20 20 13 21 21 11 12 12 114.1291 113.4456 110.3445 109.5079 102.9998 106.7217 113.7712 111.4764 111.769 110.2082 107.7417 101.9431 112.5687 113.1087 110.6308 109.8948 110.3883 102.9967 110.8935 112.6476 109.7595 122.045 117.3032 120.6377 122.0687 117.179 120.7292 118.8436 119.9379 121.2183 117.6301 120.0078 122.362 119.8264 119.473 120.7001 118.592 119.0847 122.3227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 9 9 9 6 6 22 22 22 2 2 2 7 7 7 14 14 14 2 2 2 6 6 6 14 14 14 2 2 10 10 2 2 9 9 3 3 8 8 8 8 19 19 9 9 20 20 10 10 21 21 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 8 8 6 6 6 9 9 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 7 14 9 10 5 15 16 8 11 5 17 18 3 15 16 3 15 16 3 15 16 4 17 18 4 17 18 4 17 18 3 11 3 11 12 19 12 19 13 20 13 20 13 21 13 21 1 12 1 12 1 11 1 11 44.6834 166.0606 -76.1137 -16.4785 164.8802 47.3027 -75.8694 167.6561 -18.6772 163.06 -70.7604 51.8632 168.9882 -61.1358 59.1709 -174.5155 -175.7692 -55.4624 70.8512 56.7301 177.0369 -56.6495 104.2139 -18.1107 -141.5721 -137.3502 100.3251 -23.1362 -10.0011 -132.3257 104.2129 2.0935 -179.7044 -179.3098 -1.1076 179.3527 -0.8233 0.6912 -179.4848 178.8508 -1.2183 0.5633 -179.5057 0.2294 179.9639 -179.5923 0.1423 -179.9047 0.3728 0.1661 -179.5563 179.4993 -0.7795 -0.2319 179.4893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 132 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 22 22 22 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= 4560 NPrTT= 23076 LenC2= 4320 LenP2D= 15098. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 5.40D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00804 0.00917 0.01441 0.01883 0.01986 0.02010 0.02104 0.02114 0.02120 0.02122 0.02125 0.02129 0.04139 0.04659 0.05071 0.05252 0.05866 0.06133 0.08457 0.10982 0.11593 0.11802 0.13515 0.15746 0.15925 0.15999 0.16004 0.16881 0.17931 0.19651 0.21492 0.22513 0.22701 0.24156 0.24858 0.24972 0.25318 0.28761 0.29655 0.32103 0.32801 0.32945 0.33053 0.33161 0.34657 0.34739 0.34883 0.35075 0.36777 0.39203 0.41926 0.42638 0.44103 0.44918 0.45864 0.46337 0.46898 0.47815 0.50491 RFO step: Lambda=-4.50615181D-07. 1 2 3 0.00121162 0.00000129 0.00000000 0.00000117 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.71144 2.82256 2.67060 2.79878 2.66559 2.76044 1.87511 2.89546 2.89470 2.09400 2.09348 2.08164 2.09951 2.08429 2.68769 2.66096 2.66493 2.66817 2.06752 2.65854 2.06493 2.66822 2.06484 1.98576 1.98158 1.87734 1.90100 1.83117 1.88008 1.99618 1.92362 1.92616 1.92701 1.90574 1.83424 1.92812 1.94766 1.91867 1.93949 1.94235 1.84244 1.90993 1.92321 1.90536 2.12361 2.06669 2.09288 2.13461 2.05049 2.09808 2.10153 2.07519 2.10643 2.07411 2.07646 2.13257 2.07304 2.10074 2.10937 2.07441 2.08226 2.12650 0.81653 2.96106 -1.26980 -0.28974 2.85588 0.79841 -1.32471 2.90095 -0.25731 2.88865 -0.94053 1.19276 -3.02540 -1.08739 1.02244 -3.12057 -3.12949 -1.01967 1.12051 0.97167 3.08149 -1.06151 1.04784 -1.10415 3.08380 3.12966 0.97767 -1.11756 -0.97284 -3.12483 1.06312 -0.01339 3.12373 3.12412 -0.02195 -3.13237 -0.00008 0.01318 -3.13772 -3.13391 -0.00132 0.01195 -3.13864 0.00524 3.13799 -3.12688 0.00587 -3.13991 0.00687 0.01098 -3.12542 3.13131 -0.01550 -0.00140 3.13498 0.00003 -0.00009 0.00003 -0.00010 0.00009 0.00008 -0.00002 0.00010 -0.00021 -0.00004 0.00000 0.00001 -0.00004 0.00003 0.00005 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00009 -0.00010 0.00010 0.00005 -0.00010 0.00003 0.00004 -0.00002 -0.00001 0.00006 -0.00002 -0.00004 0.00001 0.00000 0.00000 -0.00012 0.00008 0.00003 -0.00004 0.00007 -0.00002 0.00005 -0.00004 -0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 -0.00005 0.00001 0.00002 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00002 -0.00006 -0.00003 -0.00007 -0.00006 -0.00005 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00011 -0.00022 0.00021 0.00003 0.00026 0.00015 -0.00011 0.00009 -0.00028 -0.00003 0.00001 0.00003 0.00000 -0.00005 -0.00010 0.00005 0.00007 -0.00005 0.00001 -0.00008 -0.00001 0.00005 -0.00002 -0.00036 -0.00020 -0.00004 0.00008 -0.00031 0.00018 0.00012 0.00001 -0.00009 0.00003 -0.00011 0.00006 0.00002 0.00002 -0.00003 -0.00055 0.00016 -0.00012 -0.00008 0.00053 0.00008 0.00007 -0.00007 0.00001 0.00015 -0.00016 0.00001 0.00003 -0.00011 0.00008 -0.00006 -0.00003 0.00008 -0.00008 0.00007 0.00001 -0.00001 -0.00007 0.00009 0.00055 0.00055 0.00038 -0.00024 -0.00035 -0.00048 -0.00046 -0.00041 0.00074 0.00056 -0.00356 -0.00395 -0.00384 -0.00039 -0.00049 -0.00050 -0.00014 -0.00023 -0.00024 -0.00012 -0.00022 -0.00022 -0.00212 -0.00189 -0.00227 -0.00216 -0.00193 -0.00231 -0.00212 -0.00189 -0.00227 -0.00039 -0.00021 -0.00029 -0.00011 0.00015 0.00009 0.00005 -0.00001 0.00027 0.00024 0.00010 0.00007 0.00002 0.00004 0.00008 0.00010 0.00004 -0.00003 0.00007 0.00000 -0.00010 -0.00003 -0.00012 -0.00005 0.00008 -0.00006 -0.00003 -0.00029 0.00000 0.00008 0.00007 0.00017 -0.00029 -0.00007 -0.00001 0.00000 -0.00009 0.00009 0.00022 -0.00006 -0.00010 0.00004 0.00003 0.00002 0.00000 -0.00002 -0.00003 -0.00021 -0.00046 0.00053 0.00007 -0.00011 0.00009 -0.00006 0.00000 0.00000 0.00015 -0.00018 -0.00012 0.00016 -0.00007 0.00004 0.00001 0.00023 0.00026 -0.00029 0.00002 -0.00023 0.00022 -0.00016 -0.00006 0.00006 -0.00008 0.00001 0.00007 0.00003 -0.00011 -0.00003 0.00006 -0.00003 -0.00009 -0.00003 0.00011 -0.00011 0.00002 0.00009 -0.00067 -0.00076 -0.00076 0.00081 0.00079 0.00070 0.00051 0.00062 -0.00048 -0.00059 0.00149 0.00130 0.00131 -0.00040 -0.00042 -0.00030 -0.00028 -0.00030 -0.00018 -0.00025 -0.00026 -0.00015 -0.00047 -0.00057 -0.00013 -0.00049 -0.00059 -0.00014 -0.00052 -0.00063 -0.00018 -0.00025 -0.00014 -0.00024 -0.00013 -0.00016 0.00011 -0.00017 0.00010 0.00025 0.00001 0.00015 -0.00010 0.00044 0.00012 0.00017 -0.00015 -0.00021 0.00014 0.00005 0.00039 -0.00008 -0.00043 0.00024 -0.00011 0.00019 -0.00029 0.00017 -0.00026 0.00026 0.00023 -0.00004 0.00026 -0.00057 -0.00010 0.00000 0.00003 -0.00009 0.00004 0.00012 -0.00001 -0.00003 -0.00001 0.00003 -0.00006 -0.00001 0.00003 -0.00004 -0.00056 -0.00066 0.00049 0.00015 -0.00041 0.00027 0.00006 0.00002 -0.00008 0.00018 -0.00028 -0.00006 0.00019 -0.00005 0.00001 -0.00054 0.00039 0.00014 -0.00037 0.00055 -0.00014 0.00029 -0.00024 -0.00006 0.00022 -0.00024 0.00002 0.00010 -0.00008 -0.00002 -0.00009 0.00003 0.00005 -0.00017 0.00005 0.00012 -0.00012 -0.00006 0.00018 -0.00012 -0.00020 -0.00038 0.00056 0.00045 0.00022 0.00006 0.00021 0.00026 -0.00002 -0.00207 -0.00265 -0.00253 -0.00080 -0.00091 -0.00080 -0.00042 -0.00053 -0.00042 -0.00037 -0.00048 -0.00037 -0.00259 -0.00247 -0.00240 -0.00264 -0.00252 -0.00245 -0.00264 -0.00252 -0.00245 -0.00065 -0.00036 -0.00053 -0.00024 -0.00001 0.00021 -0.00012 0.00009 0.00052 0.00025 0.00025 -0.00003 0.00046 0.00016 0.00024 -0.00005 -0.00017 0.00011 0.00011 0.00039 -0.00018 -0.00046 0.00012 -0.00016 3.71163 2.82227 2.67077 2.79852 2.66585 2.76067 1.87507 2.89572 2.89413 2.09390 2.09347 2.08167 2.09942 2.08434 2.68781 2.66095 2.66490 2.66816 2.06756 2.65848 2.06492 2.66825 2.06479 1.98520 1.98092 1.87784 1.90115 1.83076 1.88035 1.99624 1.92364 1.92607 1.92719 1.90546 1.83418 1.92831 1.94760 1.91868 1.93895 1.94274 1.84259 1.90956 1.92376 1.90522 2.12391 2.06645 2.09282 2.13482 2.05025 2.09810 2.10163 2.07511 2.10641 2.07402 2.07650 2.13263 2.07287 2.10079 2.10949 2.07428 2.08221 2.12668 0.81641 2.96086 -1.27018 -0.28918 2.85632 0.79863 -1.32465 2.90117 -0.25705 2.88863 -0.94260 1.19012 -3.02793 -1.08818 1.02153 -3.12137 -3.12991 -1.02020 1.12009 0.97130 3.08101 -1.06188 1.04525 -1.10662 3.08140 3.12702 0.97515 -1.12001 -0.97548 -3.12735 1.06067 -0.01403 3.12337 3.12359 -0.02219 -3.13237 0.00013 0.01306 -3.13763 -3.13339 -0.00107 0.01219 -3.13867 0.00570 3.13816 -3.12664 0.00582 -3.14008 0.00698 0.01109 -3.12503 3.13113 -0.01595 -0.00128 3.13482 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000042 0.006955 0.001211 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.942929e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 5 8 6 9 7 22 6 7 14 15 16 17 18 9 10 11 12 19 13 20 13 21 1.964 1.4936 1.4132 1.4811 1.4106 1.4608 0.9923 1.5322 1.5318 1.1081 1.1078 1.1016 1.111 1.103 1.4223 1.4081 1.4102 1.4119 1.0941 1.4068 1.0927 1.412 1.0927 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 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 5 6 7 2 2 2 6 6 7 3 3 3 5 5 15 4 4 4 5 5 17 2 2 9 3 3 8 8 8 12 9 9 13 10 10 13 1 1 11 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 9 22 6 7 14 7 14 14 5 15 16 15 16 16 5 17 18 17 18 18 9 10 10 8 11 11 12 19 19 13 20 20 13 21 21 11 12 12 113.7756 113.5362 107.5639 108.919 104.9184 107.7206 114.3729 110.2154 110.3607 110.4096 109.191 105.0944 110.4731 111.5925 109.9318 111.1246 111.2883 105.5642 109.4312 110.1917 109.1692 121.6741 118.4124 119.9131 122.304 117.4844 120.211 120.4087 118.8994 120.6897 118.8377 118.9727 122.1875 118.7763 120.3638 120.858 118.8548 119.3048 121.8397 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 5 5 9 9 9 6 6 22 22 22 2 2 2 7 7 7 14 14 14 2 2 2 6 6 6 14 14 14 2 2 10 10 2 2 9 9 3 3 8 8 8 8 19 19 9 9 20 20 10 10 21 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 8 8 6 6 6 9 9 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 7 14 9 10 5 15 16 8 11 5 17 18 3 15 16 3 15 16 3 15 16 4 17 18 4 17 18 4 17 18 3 11 3 11 12 19 12 19 13 20 13 20 13 21 13 21 1 12 1 12 1 11 1 46.7838 169.6564 -72.7542 -16.601 163.6297 45.7455 -75.9001 166.2124 -14.7425 165.5074 -53.8886 68.3403 -173.3427 -62.3028 58.5813 -178.7956 -179.3068 -58.4227 64.2004 55.6725 176.5566 -60.8203 60.0367 -63.2631 176.6888 179.3164 56.0166 -64.0315 -55.7397 -179.0395 60.9125 -0.767 178.9764 178.9989 -1.2577 -179.4714 -0.0045 0.7552 -179.778 -179.56 -0.0754 0.6845 -179.8309 0.3001 179.7938 -179.1571 0.3366 -179.9038 0.3938 0.629 -179.0735 179.411 -0.8878 -0.0801 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 235.99849999999986 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0.03243 -0.01610 0.01794 0.01933 -0.01502 -0.04420 -0.06738 0.03869 -0.02183 -0.03804 -0.04949 0.02552 -0.00756 0.04092 -0.03873 0.01884 -0.08281 0.09185 0.01865 0.04264 0.05962 -0.01692 -0.38965 0.12137 -0.04821 0.15058 -0.08800 0.01042 -0.06269 0.32995 0.10830 0.53437 0.38694 -0.09300 -0.10360 -0.27548 -0.43449 0.28644 0.43921 0.11435 -0.61297 -0.01320 -0.04958 0.36431 -0.26946 0.05761 0.06748 -0.09404 0.02803 0.11841 -0.00714 -0.60567 0.01334 -0.09167 0.01095 0.00486 0.00638 0.00056 0.00174 0.00243 0.00535 0.00165 0.00062 -0.00162 -0.02196 0.00130 -0.00108 -0.00008 -0.00004 0.00066 -0.00008 0.00009 0.00036 0.00009 0.00095 0.00008 0.00010 0.00005 0.00003 0.00102 -0.00378 0.00663 0.00047 -0.00664 0.01628 -0.00751 -0.02025 0.02586 -0.04388 0.02842 -0.00595 -0.02084 -0.07785 -0.04028 -0.08511 -0.01656 0.01272 -0.02507 -0.00140 0.01827 0.07183 -0.01985 -0.00050 -0.01583 -0.00930 -0.00870 0.00850 0.09790 0.03463 -0.01297 0.00053 0.01911 -0.00135 -0.00505 0.01462 -0.00589 0.00688 -0.15098 -0.89772 0.04786 0.15660 -0.19008 -0.18967 -0.34308 -0.67315 -0.67073 0.52503 0.52985 -0.33845 0.01450 -0.01879 -0.07996 0.02973 -0.11229 0.16977 -0.20730 -0.16710 0.35210 -0.10841 -0.09684 0.24762 0.10791 -0.01697 -0.18399 0.24342 0.23962 0.13680 -0.02643 -0.06855 0.41456 -0.35307 -0.03027 -0.09467 0.00130 0.04226 -0.15138 -0.04970 -0.12275 -0.02690 -0.02862 0.03074 0.00436 -0.02768 -0.15107 0.11236 -0.11410 0.07518 0.08363 0.25381 0.06634 -0.02169 0.01293 0.06811 -0.13430 0.08436 0.25823 -0.80686 0.97252 -0.13740 0.50617 -1.23669 -0.54039 0.08456 0.00482 0.26771 0.52317 -0.27837 -0.29221 0.07997 0.41171 0.38169 -0.09793 -0.10832 0.16409 -0.01913 0.36505 -0.12300 0.12138 0.19377 -0.08981 0.33891 0.01751 0.12282 -0.01889 -0.01185 -0.02497 -0.00613 0.01229 0.01781 0.02440 -0.00132 0.00049 -0.00109 -0.02989 -0.00127 0.00821 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 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 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 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 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 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 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 1.21237 0.79018 0.95171 1.36443 1.35666 0.17502 0.52725 0.55111 0.00964 0.02842 0.02127 1.13232 0.85933 0.94490 0.90781 0.99431 1.16908 1.27912 0.19116 0.36722 0.43577 1.13231 0.85935 0.94620 0.89795 1.00874 1.15540 1.28004 0.18034 0.35087 0.43319 1.13230 0.85954 0.94460 0.89126 1.21390 1.07792 1.16975 0.45085 0.28699 0.39661 1.17444 0.81397 0.75183 0.54332 0.83911 0.79321 0.92626 0.01524 0.01549 0.15123 1.17437 0.81412 0.74743 0.63302 0.73399 0.93260 0.94186 0.08017 0.13756 0.18432 1.17436 0.81422 0.74496 0.63436 0.84912 0.92794 0.82996 0.11379 0.21628 0.08976 1.17430 0.81401 0.76931 0.24017 0.78456 0.94064 0.86418 -0.03473 0.00179 0.21157 1.17431 0.81400 0.77048 0.23888 0.89925 0.82805 0.85808 -0.09502 0.02827 0.21398 1.17432 0.81408 0.74999 0.54953 0.91811 0.93071 0.79326 0.03115 0.16755 0.24231 1.17429 0.81403 0.74835 0.55473 0.90084 0.94338 0.80656 0.01436 0.15086 0.22009 1.17434 0.81411 0.75205 0.50908 0.92552 0.91692 0.79309 0.02537 0.04265 0.21718 1.17443 0.81402 0.74453 0.66134 0.77930 0.94332 0.84453 -0.05333 0.04847 0.27054 0.50725 0.22347 0.51185 0.25767 0.51044 0.24973 0.51008 0.25895 0.51440 0.26600 0.51260 0.22806 0.50858 0.21423 0.51367 0.23561 0.49079 0.15908 -2.2567 -0.6449 -0.9245 2.5226 -97.6904 -78.1822 -86.3712 -2.2028 3.0470 -1.6589 -10.2758 9.2324 1.0434 -2.2028 3.0470 -1.6589 -85.0657 -28.7184 -1.5521 -49.6853 -4.2561 -19.2057 -48.3708 -4.1180 -1.8930 9.4348 -4686.4548 -587.0592 -159.4479 -11.7886 88.1111 -5.3387 -19.8935 -10.3547 -27.9761 -714.6155 -750.7050 -130.9213 -17.5194 -18.5727 6.2342 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.99849999999986 AuxInfo=1/0/N:12,10,11,7,6,13,5,8,9,1,4,3,2/CRV:1.3,2.3,3.3,6.3,8.3,9.3/rA:22BrOOOCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s3s5;s4s5;s2;s3s8;s8;s9;s10;s1s11s12;s5;s6;s6;s7;s7;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.181216 0.000000 5.319527 2.918213 0.000000 8.907742 2.818247 4.942222 0.000000 6.939798 1.493632 2.474657 2.468423 0.000000 6.604408 2.462247 1.481052 3.853162 1.532213 0.000000 8.373986 2.399043 3.864419 1.460762 1.531807 2.575121 0.000000 4.768465 1.413219 2.481292 4.189388 2.435182 2.785811 3.697336 0.000000 4.236188 2.476052 1.410569 5.052795 2.791440 2.419031 4.254522 1.422262 0.000000 4.245490 2.423576 3.755752 5.022385 3.723177 4.184835 4.821715 1.408121 2.450121 0.000000 2.916054 3.757947 2.411326 6.409600 4.190245 3.706170 5.663537 2.455612 1.410219 2.834203 0.000000 2.926702 3.723998 4.242046 6.388048 4.865826 5.045437 6.104549 2.447254 2.832141 1.411935 2.463465 0.000000 1.964008 4.217321 3.698003 6.957098 5.026762 4.831250 6.431816 2.804484 2.425233 2.430348 1.406840 1.411961 0.000000 6.959517 2.113376 2.700521 2.704494 1.108097 2.179206 2.180701 2.782165 3.011033 3.974979 4.286035 5.017853 5.117841 0.000000 6.793636 2.706247 2.121194 4.174462 2.182279 1.107820 2.831820 3.048189 2.812237 4.332181 4.012199 5.195099 5.044330 3.100778 0.000000 7.381116 3.435805 2.063163 4.225770 2.191655 1.101558 2.890577 3.824230 3.302961 5.231262 4.468992 6.043300 5.706401 2.544899 1.809065 0.000000 8.552253 2.654371 4.161240 2.132278 2.170969 2.798328 1.111010 3.915734 4.506933 4.971626 5.890311 6.254220 6.618947 3.095757 2.599708 3.214448 0.000000 9.093380 3.378483 4.216834 2.053035 2.174689 2.868845 1.102960 4.567873 4.889953 5.781264 6.282544 7.004007 7.192281 2.527100 3.238134 2.748584 1.804330 0.000000 5.110054 2.624827 4.637492 4.816423 4.072047 4.809133 4.893282 2.160762 3.435233 1.094085 3.928139 2.183450 3.430470 4.352311 4.895926 5.859942 4.998089 5.928662 0.000000 3.042574 4.634762 2.607300 7.161135 4.807646 4.049539 6.288794 3.438670 2.162317 3.926726 1.092716 3.462063 2.193403 4.848836 4.378398 4.604966 6.526419 6.770101 5.020552 0.000000 3.034257 4.600680 5.334577 7.144352 5.841129 6.108897 6.998968 3.438004 3.924796 2.178803 3.452409 1.092665 2.184077 5.976096 6.216459 7.120509 7.119790 7.942640 2.522680 4.367309 0.000000 8.378083 2.370375 4.947315 0.992267 2.586471 4.029559 1.998307 3.702229 4.780722 4.317270 6.069595 5.712003 6.436507 2.888575 4.274952 4.624464 2.434063 2.871991 3.968160 6.926729 6.382470 0.000000 1.9943629 0.2206828 0.2011562 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= 147 147 147 147 147 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4560 NPrTT= 23076 LenC2= 4321 LenP2D= 15075. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 5.77D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 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= 147 147 147 147 147 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -586.466417962223 -586.497786073789 -0.031368111567 -586.625733625102 -0.127947551313 -586.634625046058 -0.008891420955 -586.644083709171 -0.009458663113 -586.645103686122 -0.001019976952 -586.645118053569 -0.000014367446 -586.645123915364 -0.000005861795 -586.645124398171 -0.000000482807 -586.645124482225 -0.000000084055 -586.645124488351 -0.000000006125 -586.645124489210 -0.000000000859 -586.645124489216 -0.000000000006 -586.645124489228 -0.000000000012 -586.645124489 14 5.756627229054e+02 -2.876473275637e+03 9.587905187394e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=64220310. IVT= 86985 IEndB= 86985 NGot= 402653184 MDV= 340120300 LenX= 340120300 LenY= 340097658 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.87868185e-01 -2.53712527e-01 -3.63728031e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.020261189 0.003022395 0.001566754 -0.005554643 -0.008665541 -0.003695428 0.004344285 0.012233376 0.005345312 -0.021291179 -0.009846486 0.017129373 -0.006992570 0.001053046 -0.008524548 -0.004459959 0.010095831 0.004896158 -0.004747186 0.011059349 -0.001092737 0.007634195 -0.001715296 -0.001752297 0.004926828 -0.004208843 0.002127078 0.002803107 0.000213112 -0.000268174 0.003346218 0.000026674 0.000753266 0.005595193 -0.013644343 -0.002471323 -0.002206323 0.003244151 0.000385219 -0.004493547 0.005950170 -0.004772130 -0.005253036 -0.002433800 -0.002313477 -0.006226246 -0.005429570 -0.004134059 0.005775942 0.005163749 -0.002321897 0.005385161 0.000035324 -0.002121463 -0.001822165 -0.002166203 -0.000455307 -0.000516993 0.001037887 0.000111804 0.001768368 -0.000390277 0.000097572 0.001723362 -0.004634704 0.001510305 0.021291179 0.006405199 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -586.657849004067 -586.657920379233 -0.000071375166 -586.657917442918 0.000002936315 -586.657921936486 -0.000004493568 -586.657921952168 -0.000000015682 -586.657921995600 -0.000000043431 -586.657921997553 -0.000000001953 -586.657921997568 -0.000000000015 -586.657921997586 -0.000000000018 -586.657921997582 0.000000000004 -586.657921998 10 5.750925629073e+02 -2.864792938350e+03 9.532159254326e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=64220310. IVT= 86985 IEndB= 86985 NGot= 402653184 MDV= 340120300 LenX= 340120300 LenY= 340097658 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= 11175 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.815661 -18.814359 -18.770837 -9.986088 -9.984578 -9.982558 -9.982018 -9.967774 -9.967486 -9.927049 -9.926829 -9.925634 -1.008306 -0.974982 -0.939221 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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 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 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 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 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 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 1.21400 0.78530 0.93793 1.36436 1.35680 0.18380 0.53479 0.55731 0.00918 0.02859 0.02156 1.13235 0.85934 0.94293 0.92261 0.98206 1.14701 1.29187 0.22023 0.36263 0.44975 1.13237 0.85930 0.94927 0.90997 0.99609 1.12731 1.29333 0.19832 0.34512 0.44438 1.13236 0.85948 0.94850 0.90556 1.18518 0.97590 1.27445 0.43188 0.22835 0.48834 1.17444 0.81402 0.74884 0.54025 0.84521 0.77084 0.93573 0.02649 0.04391 0.16675 1.17438 0.81415 0.74480 0.63089 0.72396 0.93416 0.94103 0.06692 0.14225 0.15798 1.17438 0.81420 0.74136 0.62607 0.88843 0.78762 0.92149 0.12462 0.10119 0.16127 1.17436 0.81404 0.76759 0.26909 0.76649 0.93819 0.85744 -0.03231 -0.02251 0.21762 1.17437 0.81402 0.76944 0.27063 0.89414 0.81467 0.85091 -0.09283 0.01572 0.21831 1.17434 0.81410 0.75001 0.55658 0.91129 0.92985 0.78691 0.03408 0.15580 0.24580 1.17431 0.81405 0.74863 0.56275 0.89270 0.94618 0.80077 0.00912 0.14442 0.22407 1.17437 0.81413 0.75298 0.52282 0.91621 0.91774 0.78614 0.02060 0.05330 0.22590 1.17451 0.81403 0.74539 0.66821 0.75805 0.93731 0.83348 -0.02449 0.03228 0.27106 0.51055 0.22478 0.51000 0.26637 0.51194 0.25374 0.51111 0.29084 0.51370 0.27011 0.51029 0.23556 0.50736 0.21776 0.51191 0.23467 0.48206 0.16058 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 Br O O O C C C C C C C C C H H H H H H H H H 0.006373 -0.310776 -0.255471 -0.429999 -0.066489 -0.330507 -0.340625 0.249994 0.270623 -0.358756 -0.317016 -0.184181 -0.209841 0.264672 0.223627 0.234312 0.198049 0.216197 0.254152 0.274884 0.253416 0.357363 0.00000 -7.50758574e-01 2.30676609e-01 -4.56723729e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9082 0.5863 -1.1609 2.3093 -97.4279 -79.5285 -87.3857 -9.7919 3.9753 0.5146 -9.3138 8.5855 0.7283 -9.7919 3.9753 0.5146 -94.9485 -24.1000 -4.0048 -40.1986 35.3961 -19.3064 -47.6180 2.9997 -3.8469 -1.9132 -4598.7960 -635.0918 -139.7045 -172.2359 50.7212 -11.9764 4.8293 -28.6154 -0.8440 -780.0031 -760.7252 -146.1120 28.4965 -9.2770 -6.2363 0 -586.657922 2.971E-9 5.822E-5 -6.924614,6.3831308,0.5414832,-7.2800501,2.9555536,0.3825779 C01 [X(C9H9Br1O3)] -0.7507586 0.2306766 -0.4567237 @ 0.000029719 -0.000001019 0.000000192 -0.000180404 -0.000090002 0.000019623 -0.000099855 0.000180657 -0.000020497 0.000136466 -0.000055924 0.000047866 -0.000036089 -0.000148003 -0.000009797 0.000129985 -0.000009707 -0.000005441 0.000109431 0.000098159 0.000008494 -0.000013161 0.000033095 -0.000005626 0.000057013 -0.000093247 -0.000004500 -0.000016133 0.000028062 0.000012041 0.000006607 0.000040139 0.000011673 0.000050573 -0.000050575 -0.000034082 -0.000093124 -0.000011747 0.000009375 -0.000031364 0.000013883 -0.000033949 0.000034287 0.000020098 0.000003253 0.000004990 0.000016373 0.000008967 0.000051102 0.000065458 0.000035714 -0.000046981 0.000011645 -0.000022299 -0.000009798 -0.000010874 -0.000007361 0.000004748 -0.000011052 -0.000002840 -0.000020373 -0.000002682 -0.000006989 -0.000067638 -0.000022737 -0.000003817 235.99849999999986 AuxInfo=1/0/N:12,10,11,7,6,13,5,8,9,1,4,3,2/CRV:1.3,2.3,3.3,6.3,8.3,9.3/rA:22BrOOOCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s3s5;s4s5;s2;s3s8;s8;s9;s10;s1s11s12;s5;s6;s6;s7;s7;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000233966 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H9BrO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.99849999999986 0 1 AuxInfo=1/0/N:12,10,11,7,6,13,5,8,9,1,4,3,2/CRV:1.3,2.3,3.3,6.3,8.3,9.3/rA:22BrOOOCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s3s5;s4s5;s2;s3s8;s8;s9;s10;s1s11s12;s5;s6;s6;s7;s7;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18568.inp" -scrdir="/scratch/" chk=000233966-Freq.chk nprocshared=4 mem=7GB #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 000233966 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000201 0.000062 0.007096 0.002277 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.625517e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 749.8265608307 149 343 149 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 22 22 22 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 0 235.99849999999986 AuxInfo=1/0/N:12,10,11,7,6,13,5,8,9,1,4,3,2/CRV:1.3,2.3,3.3,6.3,8.3,9.3/rA:22BrOOOCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s3s5;s4s5;s2;s3s8;s8;s9;s10;s1s11s12;s5;s6;s6;s7;s7;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.181216 0.000000 5.319528 2.918213 0.000000 8.907742 2.818247 4.942221 0.000000 6.939799 1.493633 2.474657 2.468422 0.000000 6.604408 2.462248 1.481052 3.853162 1.532213 0.000000 8.373985 2.399043 3.864419 1.460761 1.531807 2.575121 0.000000 4.768465 1.413219 2.481291 4.189387 2.435183 2.785811 3.697336 0.000000 4.236188 2.476052 1.410568 5.052795 2.791440 2.419031 4.254521 1.422262 0.000000 4.245489 2.423576 3.755752 5.022385 3.723178 4.184835 4.821715 1.408121 2.450121 0.000000 2.916055 3.757947 2.411326 6.409600 4.190245 3.706170 5.663536 2.455612 1.410219 2.834204 0.000000 2.926702 3.723997 4.242046 6.388048 4.865826 5.045436 6.104548 2.447253 2.832141 1.411934 2.463465 0.000000 1.964008 4.217320 3.698002 6.957097 5.026762 4.831249 6.431815 2.804484 2.425233 2.430347 1.406840 1.411961 0.000000 6.959517 2.113376 2.700520 2.704494 1.108097 2.179206 2.180701 2.782165 3.011032 3.974979 4.286034 5.017852 5.117840 0.000000 6.793636 2.706247 2.121194 4.174461 2.182279 1.107820 2.831820 3.048188 2.812236 4.332181 4.012198 5.195098 5.044329 3.100778 0.000000 7.381117 3.435806 2.063163 4.225770 2.191654 1.101558 2.890577 3.824230 3.302961 5.231263 4.468991 6.043300 5.706400 2.544898 1.809065 0.000000 8.552253 2.654372 4.161239 2.132278 2.170968 2.798327 1.111011 3.915733 4.506933 4.971626 5.890310 6.254219 6.618946 3.095758 2.599707 3.214447 0.000000 9.093380 3.378483 4.216833 2.053035 2.174688 2.868845 1.102960 4.567873 4.889953 5.781265 6.282544 7.004007 7.192281 2.527101 3.238134 2.748584 1.804330 0.000000 5.110055 2.624827 4.637492 4.816423 4.072048 4.809133 4.893282 2.160762 3.435233 1.094085 3.928140 2.183450 3.430470 4.352311 4.895926 5.859942 4.998089 5.928662 0.000000 3.042574 4.634761 2.607300 7.161134 4.807647 4.049539 6.288794 3.438670 2.162317 3.926726 1.092716 3.462062 2.193403 4.848836 4.378397 4.604966 6.526418 6.770101 5.020552 0.000000 3.034256 4.600679 5.334577 7.144352 5.841129 6.108897 6.998967 3.438004 3.924796 2.178803 3.452409 1.092666 2.184077 5.976096 6.216458 7.120509 7.119790 7.942640 2.522680 4.367309 0.000000 8.378083 2.370375 4.947315 0.992267 2.586471 4.029559 1.998306 3.702229 4.780722 4.317270 6.069595 5.712003 6.436507 2.888576 4.274952 4.624463 2.434064 2.871991 3.968159 6.926729 6.382470 0.000000 C9H9BrO3 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 0 235.99849999999986 AuxInfo=1/0/N:12,10,11,7,6,13,5,8,9,1,4,3,2/CRV:1.3,2.3,3.3,6.3,8.3,9.3/rA:22BrOOOCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s3s5;s4s5;s2;s3s8;s8;s9;s10;s1s11s12;s5;s6;s6;s7;s7;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.9943629 0.2206828 0.2011562 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= 4560 NPrTT= 23076 LenC2= 4321 LenP2D= 15075. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 5.77D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 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= 147 147 147 147 147 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -586.491879272663 -586.514308881111 -0.022429608448 -586.637205385969 -0.122896504859 -586.646407944375 -0.009202558406 -586.656749685693 -0.010341741318 -586.657905465755 -0.001155780062 -586.657927335022 -0.000021869266 -586.657933721334 -0.000006386312 -586.657934404539 -0.000000683205 -586.657934518043 -0.000000113504 -586.657934525866 -0.000000007823 -586.657934527211 -0.000000001345 -586.657934527247 -0.000000000036 -586.657934527242 0.000000000005 -586.657934527 14 5.750924991020e+02 -2.864792902769e+03 9.532159083090e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=64220554. IVT= 87229 IEndB= 87229 NGot= 939524096 MDV= 876990968 LenX= 876990968 LenY= 876968326 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523723 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=64140099. 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.95D-15 1.45D-09 XBig12= 3.21D+02 9.24D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.95D-15 1.45D-09 XBig12= 8.60D+01 1.99D+00. 66 vectors produced by pass 2 Test12= 6.95D-15 1.45D-09 XBig12= 6.85D-01 1.63D-01. 66 vectors produced by pass 3 Test12= 6.95D-15 1.45D-09 XBig12= 4.52D-04 2.65D-03. 52 vectors produced by pass 4 Test12= 6.95D-15 1.45D-09 XBig12= 8.63D-08 4.67D-05. 7 vectors produced by pass 5 Test12= 6.95D-15 1.45D-09 XBig12= 8.35D-12 2.88D-07. 2 vectors produced by pass 6 Test12= 6.95D-15 1.45D-09 XBig12= 1.57D-15 5.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 325 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.018 6.453 112.411 2.181 -3.062 59.866 313.081 6.683 229.616 4.782 -12.894 93.594 (Enter /mnt/data/applications/G09/g09/l716.exe) PT918.400S 2017-12-18T23:38:50.000+01:00 -18.81566 -18.81436 -18.77084 -9.98609 -9.98458 -9.98256 -9.98202 -9.96777 -9.96749 -9.92705 -9.92683 -9.92563 -1.00831 -0.97498 -0.93922 -0.80902 -0.76107 -0.73104 -0.70409 -0.66519 -0.64471 -0.59466 -0.57441 -0.53340 -0.51006 -0.48838 -0.47611 -0.44833 -0.43238 -0.41746 -0.41649 -0.40551 -0.39242 -0.38571 -0.37091 -0.35284 -0.35187 -0.34058 -0.31597 -0.30740 -0.29490 -0.28276 -0.25826 -0.25625 -0.23410 -0.22374 -0.20030 -0.05440 -0.04983 -0.04294 -0.00716 0.04416 0.04643 0.05055 0.05447 0.05933 0.06926 0.09229 0.09891 0.10547 0.11102 0.12935 0.14158 0.14692 0.15913 0.16425 0.17507 0.17799 0.18996 0.20332 0.20690 0.22306 0.23119 0.24866 0.25801 0.27953 0.28729 0.29355 0.31989 0.32893 0.33564 0.33723 0.34373 0.34921 0.35362 0.36607 0.37107 0.38122 0.38866 0.39724 0.40058 0.41316 0.42146 0.43004 0.43568 0.44688 0.45623 0.47771 0.49996 0.53091 0.53367 0.58817 0.60252 0.62240 0.64165 0.65426 0.70657 0.73037 0.74312 0.80222 0.82296 0.83615 0.85148 0.86591 0.88947 0.91668 0.92804 0.94173 0.96690 0.98336 1.00534 1.03022 1.03707 1.05052 1.07739 1.10886 1.12704 1.14965 1.18170 1.18928 1.28413 1.32282 1.40998 1.63372 1.76060 1.76460 7.48877 22.25804 22.44352 22.49860 22.54027 22.56287 22.58959 22.60730 22.66604 22.75514 41.47382 41.53611 41.54335 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 Br O O O C C C C C C C C C H H H H H H H H H 0.006368 -0.310760 -0.255464 -0.429997 -0.066530 -0.330472 -0.340619 0.249958 0.270604 -0.358742 -0.317018 -0.184181 -0.209830 0.264680 0.223619 0.234306 0.198050 0.216201 0.254155 0.274886 0.253422 0.357364 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br O O O C C C C C C C C C 0.006368 -0.310760 -0.255464 -0.072633 0.198150 0.127453 0.073632 0.249958 0.270604 -0.104587 -0.042132 0.069241 -0.209830 0.00000 7.56129409e-01 2.48175521e-01 4.38335851e-01 1.94017966e+02 6.45256910e+00 1.12411062e+02 2.18106058e+00 -3.06240165e+00 5.98659211e+01 0.0010 0.0010 0.0011 4.5003 6.9178 12.9067 44.9023 80.4269 125.3863 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 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