Gaussian 09 GINC-KIMIK2068 CBGUSER 000114896 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 362.3901999999999 0 1 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,7,8,9,10,1,2,3,4,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s7;s8;s9;s10;s1s11;s2s12s15;s3s13;s4s14s17;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26265.inp" -scrdir="/scratch/" chk=000114896.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000114896 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 78.9183361 34.9688527 34.9688527 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R24 1 2 3 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 17 15 16 17 18 7 9 8 10 8 11 12 10 13 14 15 19 16 20 17 21 18 22 16 18 1.9006 1.7295 1.729 1.7291 1.3718 1.3719 1.3719 1.372 1.394 1.3945 1.3943 1.3941 1.3944 1.3944 1.3952 1.0874 1.3952 1.0875 1.3952 1.0874 1.3952 1.0875 1.396 1.396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 5 5 8 6 6 7 5 5 10 6 6 9 7 7 15 8 8 16 9 9 17 10 10 18 1 1 11 2 2 12 3 3 13 4 4 14 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 10 8 11 11 7 12 12 10 13 13 9 14 14 15 19 19 16 20 20 17 21 21 18 22 22 11 16 16 12 15 15 13 18 18 14 17 17 115.7165 115.7152 122.1492 117.6528 120.198 122.1401 117.6554 120.2046 122.1384 117.6632 120.1984 122.1406 117.6623 120.197 119.6605 119.4555 120.884 119.6652 119.5983 120.7365 119.6673 119.6277 120.7049 119.6712 119.6243 120.7045 117.3386 122.5236 120.1378 117.4297 122.4364 120.1339 117.759 122.1071 120.1339 117.7337 122.1341 120.1321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 10 10 8 8 5 5 11 11 5 5 8 8 6 6 7 7 5 5 13 13 5 5 10 10 6 6 9 9 7 7 19 19 8 8 20 20 9 9 21 21 10 10 22 22 1 1 11 11 3 3 13 13 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 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 17 17 17 17 7 7 9 9 8 8 10 10 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 8 11 10 13 7 12 9 14 6 12 6 12 15 19 15 19 16 20 16 20 6 14 6 14 17 21 17 21 18 22 18 22 1 16 1 16 2 15 2 15 3 18 3 18 4 17 4 17 2 12 2 12 4 14 4 14 0.0146 -179.9907 -0.0194 179.9861 -0.0086 179.9866 0.0038 -179.9957 -0.0007 -179.9958 -179.9953 0.0096 -179.9996 -0.0089 -0.0048 179.9859 179.9951 -0.0157 -0.0095 179.9796 0.0108 -179.9897 -179.9948 0.0046 179.9947 -0.0108 0.0001 179.9946 179.9949 0.0063 -0.0046 -179.9932 179.9464 0.0 -0.0441 -179.9905 179.9409 0.0048 -0.0482 -179.9843 179.9956 -0.0048 0.0012 -179.9993 -179.975 -0.0001 0.0134 179.9884 0.1237 -179.9436 -179.9328 0.0 -0.0219 -179.9956 179.9786 0.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 132 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= 8128 NPrTT= 39993 LenC2= 6806 LenP2D= 22023. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 3.12D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02063 0.02115 0.02134 0.02145 0.02145 0.02145 0.02146 0.02147 0.02148 0.02148 0.02149 0.02153 0.02153 0.02157 0.02157 0.02158 0.02158 0.02158 0.02159 0.15999 0.16000 0.16000 0.16008 0.18504 0.19491 0.23129 0.23586 0.23988 0.24175 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25057 0.25273 0.29054 0.32585 0.32606 0.35101 0.35106 0.35112 0.35298 0.39267 0.42371 0.42421 0.42457 0.45055 0.45732 0.46375 0.46476 0.46494 0.46513 0.46640 0.47397 0.49585 0.49708 0.50612 0.51906 RFO step: Lambda=-8.28206299D-05 EMin= 2.06338184D-02 1 2 3 0.00152381 0.00000629 0.00000000 0.00000257 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 3.67888 3.40436 3.40499 3.40504 2.67441 2.67447 2.67353 2.67468 2.68273 2.64810 2.64586 2.68304 2.64687 2.64673 2.67140 2.06573 2.67027 2.06617 2.66864 2.06614 2.66857 2.06614 2.67409 2.67303 2.02239 2.02236 2.13021 2.05545 2.09753 2.13081 2.05465 2.09772 2.13037 2.05529 2.09753 2.13023 2.05481 2.09814 2.09139 2.07885 2.11295 2.09112 2.08317 2.10889 2.09017 2.08424 2.10878 2.09002 2.08423 2.10894 2.06440 2.12574 2.09304 2.06056 2.12706 2.09556 2.06871 2.11914 2.09534 2.06867 2.11935 2.09516 0.00014 -3.14150 -0.00020 3.14145 -0.00018 3.14139 0.00013 -3.14145 0.00005 -3.14152 -3.14149 0.00012 3.14159 0.00001 -0.00005 3.14155 3.14157 -0.00001 -0.00005 3.14156 0.00007 -3.14154 -3.14158 -0.00001 3.14153 -0.00003 -0.00001 -3.14157 3.14158 -0.00003 0.00001 3.14158 3.14153 -0.00010 -0.00007 3.14148 -3.14159 -0.00010 0.00000 3.14148 -3.14154 0.00003 0.00001 3.14158 3.14153 0.00001 -0.00004 -3.14156 0.00002 -3.14146 -3.14153 0.00018 0.00002 3.14154 -3.14155 -0.00003 -0.00067 0.00149 0.00130 0.00129 0.00156 0.00143 0.00156 0.00144 -0.00203 0.00016 0.00032 -0.00194 0.00044 0.00045 -0.00014 -0.00040 -0.00079 -0.00046 -0.00068 -0.00047 -0.00067 -0.00047 -0.00161 -0.00222 -0.00080 -0.00082 0.00037 -0.00053 0.00016 0.00043 -0.00039 -0.00003 0.00041 -0.00048 0.00007 0.00040 -0.00046 0.00006 0.00007 0.00004 -0.00011 -0.00044 0.00025 0.00019 -0.00043 0.00024 0.00019 -0.00043 0.00024 0.00019 0.00013 0.00051 -0.00064 -0.00076 -0.00013 0.00089 -0.00044 0.00007 0.00037 -0.00043 0.00007 0.00037 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00689 0.00697 0.00695 0.00325 0.00322 0.00324 0.00320 0.00126 -0.00125 -0.00142 0.00134 -0.00128 -0.00128 -0.00034 0.00050 -0.00058 0.00052 -0.00069 0.00051 -0.00069 0.00051 -0.00055 -0.00075 -0.00345 -0.00350 0.00167 -0.00256 0.00089 0.00182 -0.00254 0.00072 0.00175 -0.00261 0.00086 0.00171 -0.00262 0.00091 -0.00162 0.00114 0.00048 -0.00199 0.00125 0.00074 -0.00207 0.00131 0.00076 -0.00209 0.00131 0.00078 0.00029 -0.00071 0.00042 -0.00080 -0.00078 0.00158 -0.00048 -0.00073 0.00120 -0.00046 -0.00074 0.00120 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00003 0.00000 0.00003 0.00002 0.00005 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00012 0.00000 0.00009 -0.00003 0.00013 -0.00001 0.00010 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00006 0.00000 -0.00003 0.00003 -0.00027 -0.00012 -0.00015 0.00000 0.00005 -0.00001 0.00005 -0.00001 -0.00319 0.00204 0.00128 0.00125 0.00227 0.00200 0.00227 0.00204 -0.00560 0.00158 0.00210 -0.00530 0.00237 0.00239 0.00036 -0.00162 -0.00116 -0.00186 -0.00084 -0.00186 -0.00082 -0.00185 -0.00330 -0.00484 -0.00099 -0.00106 0.00044 -0.00059 0.00015 0.00059 0.00005 -0.00064 0.00052 -0.00055 0.00003 0.00050 -0.00045 -0.00005 0.00176 -0.00067 -0.00109 -0.00077 0.00038 0.00040 -0.00059 0.00024 0.00035 -0.00057 0.00020 0.00037 0.00065 0.00286 -0.00351 -0.00286 -0.00014 0.00301 -0.00143 0.00084 0.00058 -0.00143 0.00083 0.00060 -0.00002 0.00003 0.00006 0.00001 0.00003 0.00008 0.00000 -0.00003 -0.00002 -0.00007 -0.00008 -0.00013 0.00000 -0.00001 0.00006 0.00004 -0.00003 -0.00004 0.00003 0.00002 -0.00005 -0.00002 0.00000 0.00003 0.00004 -0.00001 0.00000 -0.00005 0.00002 0.00006 -0.00001 0.00003 -0.00001 0.00012 0.00001 0.00014 -0.00009 0.00015 -0.00008 0.00016 -0.00007 -0.00004 -0.00002 0.00001 0.00011 -0.00003 0.00007 -0.00007 0.00016 -0.00009 0.00002 -0.00023 -0.00005 0.00009 -0.00009 0.00005 -0.00309 0.00894 0.00825 0.00821 0.00552 0.00522 0.00550 0.00523 -0.00434 0.00033 0.00068 -0.00396 0.00110 0.00111 0.00002 -0.00113 -0.00174 -0.00134 -0.00153 -0.00134 -0.00151 -0.00134 -0.00385 -0.00559 -0.00444 -0.00456 0.00211 -0.00315 0.00104 0.00241 -0.00249 0.00008 0.00227 -0.00316 0.00088 0.00221 -0.00307 0.00086 0.00014 0.00047 -0.00061 -0.00276 0.00162 0.00114 -0.00266 0.00155 0.00111 -0.00267 0.00151 0.00116 0.00094 0.00215 -0.00309 -0.00366 -0.00093 0.00459 -0.00190 0.00012 0.00179 -0.00188 0.00009 0.00179 -0.00004 0.00003 0.00008 0.00003 0.00002 0.00009 0.00001 -0.00002 -0.00001 -0.00008 -0.00008 -0.00015 0.00000 0.00001 0.00007 0.00008 -0.00003 0.00000 0.00004 0.00006 -0.00006 -0.00004 -0.00001 0.00002 0.00005 0.00001 0.00000 -0.00004 0.00003 0.00004 0.00000 0.00001 0.00011 0.00012 0.00010 0.00011 0.00005 0.00015 0.00002 0.00012 -0.00006 -0.00002 -0.00003 0.00001 0.00005 -0.00003 0.00004 -0.00004 -0.00011 -0.00022 -0.00012 -0.00023 0.00000 0.00008 -0.00004 0.00004 3.67579 3.41330 3.41324 3.41325 2.67993 2.67969 2.67903 2.67992 2.67839 2.64843 2.64654 2.67908 2.64797 2.64784 2.67142 2.06460 2.66853 2.06483 2.66711 2.06479 2.66706 2.06479 2.67024 2.66744 2.01795 2.01781 2.13231 2.05230 2.09857 2.13323 2.05216 2.09780 2.13264 2.05213 2.09841 2.13244 2.05174 2.09901 2.09153 2.07932 2.11234 2.08836 2.08479 2.11003 2.08751 2.08579 2.10988 2.08736 2.08574 2.11009 2.06534 2.12789 2.08995 2.05690 2.12613 2.10015 2.06680 2.11925 2.09713 2.06678 2.11945 2.09696 0.00010 -3.14147 -0.00012 3.14147 -0.00016 3.14148 0.00014 -3.14146 0.00004 3.14159 -3.14157 -0.00003 3.14159 0.00002 0.00002 -3.14156 3.14154 -0.00002 0.00000 -3.14156 0.00000 -3.14158 3.14159 0.00001 3.14157 -0.00002 -0.00001 3.14158 -3.14157 0.00001 0.00001 3.14159 -3.14154 0.00002 0.00003 3.14159 -3.14154 0.00004 0.00002 -3.14158 3.14158 0.00000 -0.00001 -3.14159 3.14158 -0.00002 0.00000 3.14158 -0.00009 3.14151 3.14153 -0.00005 0.00002 -3.14157 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002216 0.000580 0.006583 0.001523 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.213600e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 17 15 16 17 18 7 9 8 10 8 11 12 10 13 14 15 19 16 20 17 21 18 22 16 18 1.9468 1.8015 1.8018 1.8019 1.4152 1.4153 1.4148 1.4154 1.4196 1.4013 1.4001 1.4198 1.4007 1.4006 1.4136 1.0931 1.413 1.0934 1.4122 1.0934 1.4121 1.0934 1.4151 1.4145 -DE/DX = -0.0007|-DE/DX = 0.0015|-DE/DX = 0.0013|-DE/DX = 0.0013|-DE/DX = 0.0016|-DE/DX = 0.0014|-DE/DX = 0.0016|-DE/DX = 0.0014|-DE/DX = -0.002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0019|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0008|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = -0.0016|-DE/DX = -0.0022 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 7 8 5 5 8 6 6 7 5 5 10 6 6 9 7 7 15 8 8 16 9 9 17 10 10 18 1 1 11 2 2 12 3 3 13 4 4 14 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 10 8 11 11 7 12 12 10 13 13 9 14 14 15 19 19 16 20 20 17 21 21 18 22 22 11 16 16 12 15 15 13 18 18 14 17 17 115.8744 115.873 122.0518 117.7685 120.1797 122.0866 117.723 120.1904 122.061 117.7595 120.1795 122.0533 117.732 120.2147 119.8279 119.1091 121.063 119.8126 119.3566 120.8308 119.7582 119.4179 120.8239 119.7494 119.4173 120.8332 118.2813 121.7962 119.9225 118.0616 121.8714 120.067 118.5283 121.4176 120.0541 118.5259 121.4301 120.0441 -DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = 0.0009|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004 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 9 9 7 7 10 10 8 8 5 5 11 11 5 5 8 8 6 6 7 7 5 5 13 13 5 5 10 10 6 6 9 9 7 7 19 19 8 8 20 20 9 9 21 21 10 10 22 22 1 1 11 11 3 3 13 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 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 17 17 17 7 7 9 9 8 8 10 10 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 8 11 10 13 7 12 9 14 6 12 6 12 15 19 15 19 16 20 16 20 6 14 6 14 17 21 17 21 18 22 18 22 1 16 1 16 2 15 2 15 3 18 3 18 4 17 4 17 2 12 2 12 4 14 4 0.0081 -179.9947 -0.0114 179.9917 -0.0105 179.9882 0.0072 -179.9917 0.003 180.0042 -179.9941 0.0071 179.9998 0.0005 -0.0029 -180.0023 179.9986 -0.0008 -0.0026 -180.002 0.0039 -179.9972 180.0007 -0.0004 179.9963 -0.0016 -0.0006 180.0015 -180.0006 -0.0019 0.0005 179.9991 -180.0034 -0.0057 -0.0041 179.9937 -179.9996 -0.006 -0.0002 -180.0066 180.0028 0.0015 0.0007 -180.0006 179.9964 0.0004 -0.0022 180.0018 0.0012 180.0079 180.0035 0.0102 0.0014 -180.0028 -179.9973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 362.3901999999999 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,7,8,9,10,1,2,3,4,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s7;s8;s9;s10;s1s11;s2s12s15;s3s13;s4s14s17;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.348554 0.000000 10.214550 10.580262 0.000000 10.745166 10.070749 3.234733 0.000000 5.184179 5.886299 5.041727 5.886318 0.000000 6.057437 5.036900 5.886299 5.041377 2.853831 0.000000 4.142654 4.514714 6.267548 6.617324 1.371810 2.420789 0.000000 4.685725 3.981174 6.617527 6.267373 2.420812 1.371906 1.394015 0.000000 6.419612 6.615810 3.984094 4.514648 1.371938 2.420948 2.323226 2.709485 0.000000 6.782842 6.263899 4.514594 3.983894 2.420886 1.371979 2.709381 2.323325 1.394115 0.000000 2.827459 4.031621 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1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21390 0.79361 1.06337 1.24008 1.36009 0.25741 0.40326 0.53986 0.01293 0.02039 0.02095 0.74382 1.22403 0.97464 1.00948 1.09235 0.92334 1.78895 1.79719 1.80237 0.22774 0.22722 0.22743 0.75573 0.85922 0.91782 0.63044 0.80202 0.95342 0.74382 1.22403 0.97459 1.00961 1.09223 0.91855 1.78886 1.79724 1.80244 0.22783 0.22727 0.22748 0.75360 0.85946 0.91815 0.63516 0.80149 0.95592 0.74382 1.22403 0.97459 1.00961 1.09221 0.91855 1.78868 1.79741 1.80244 0.22785 0.22725 0.22748 0.75135 0.86166 0.91816 0.63179 0.80489 0.95598 1.13219 0.85942 0.94189 0.89383 0.98453 1.19231 1.30849 0.11714 0.35135 0.45397 1.13219 0.85942 0.94192 0.89398 0.98471 1.19247 1.30801 0.11707 0.35167 0.45404 1.17425 0.81397 0.77254 0.22981 0.83835 0.89815 0.87334 -0.07145 0.02874 0.20985 1.17425 0.81397 0.77201 0.23621 0.83712 0.90069 0.87057 -0.09647 0.02203 0.20895 1.17425 0.81398 0.77196 0.23158 0.83659 0.90000 0.87288 -0.09047 0.02406 0.20934 1.17425 0.81398 0.77194 0.23173 0.83829 0.89818 0.87320 -0.09004 0.02723 0.20962 1.17428 0.81402 0.74911 0.55083 0.89713 0.95983 0.79902 -0.03945 0.19196 0.21242 1.17427 0.81404 0.74597 0.55748 0.89650 0.95709 0.80368 -0.02195 0.19442 0.21960 1.17427 0.81404 0.74595 0.55743 0.89703 0.95765 0.80264 -0.01130 0.18892 0.21973 1.17427 0.81404 0.74597 0.55724 0.89711 0.95759 0.80256 -0.01098 0.18785 0.21974 1.17438 0.81398 0.73588 0.68686 0.84059 0.89109 0.85133 0.00962 -0.06870 0.26936 1.17431 0.81396 0.74329 0.64277 0.84880 0.90361 0.86131 -0.01960 -0.10273 0.23773 1.17430 0.81395 0.74186 0.63742 0.84947 0.90121 0.86384 0.00355 -0.10864 0.24540 1.17430 0.81395 0.74182 0.63763 0.84814 0.90242 0.86401 0.00288 -0.10787 0.24540 0.50887 0.20377 0.50817 0.19789 0.50830 0.20059 0.50828 0.20072 0.0342 -0.0024 0.0000 0.0343 -148.9862 -125.2703 -133.8678 0.6984 0.0022 0.0004 -12.9448 10.7711 2.1737 0.6984 0.0022 0.0004 30.8281 13.8511 -0.0185 10.7240 -2.3087 -0.0203 16.0624 5.4768 -0.0051 -0.0140 -11277.0297 -1498.0838 -148.3448 -8.0711 0.0663 -64.9014 -0.0835 -0.0569 -0.0785 -2004.4025 -1883.2220 -299.9363 0.0623 0.0007 -27.6439 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.3901999999999 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,7,8,9,10,1,2,3,4,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s7;s8;s9;s10;s1s11;s2s12s15;s3s13;s4s14s17;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.394340 0.000000 10.461756 10.848154 0.000000 10.992704 10.331148 3.293353 0.000000 5.298006 6.032566 5.173546 6.032403 0.000000 6.178998 5.165228 6.032004 5.173166 2.922209 0.000000 4.217181 4.617555 6.437971 6.791283 1.415235 2.480068 0.000000 4.764493 4.075179 6.790858 6.437319 2.480057 1.414770 1.419637 0.000000 6.570319 6.788581 4.079602 4.617438 1.415269 2.480345 2.398758 2.787122 0.000000 6.934183 6.431726 4.616937 4.079445 2.480340 1.415380 2.787420 2.398440 1.419801 0.000000 2.897617 4.126072 7.584662 8.175441 2.411330 3.751992 1.401314 2.445241 3.678310 4.188705 0.000000 4.265556 2.763541 8.173654 7.582279 3.751144 2.409339 2.444347 1.400129 4.187225 3.676577 2.828185 0.000000 7.707883 8.172511 2.769727 4.121703 2.410690 3.751832 3.677618 4.187759 1.400665 2.444819 4.821098 5.587876 0.000000 8.318408 7.575284 4.121453 2.769688 3.752007 2.410371 4.187986 3.676961 2.445187 1.400590 5.589284 4.818809 2.828765 0.000000 1.946780 2.817791 8.855186 9.114115 3.712442 4.232382 2.435714 2.818124 4.834471 5.037855 1.413642 2.450044 6.086476 6.406370 0.000000 2.948795 1.801511 9.112458 8.852630 4.231295 3.710048 2.816545 2.433986 5.036138 4.832425 2.448776 1.413046 6.404966 6.083929 1.415066 0.000000 8.982146 9.107228 1.801842 2.811707 3.709987 4.230228 4.831787 5.034807 2.433030 2.815337 6.084579 6.402941 1.412182 2.448496 7.267499 7.401881 0.000000 9.250548 8.845322 2.811513 1.801870 4.230601 3.709696 5.035294 4.831265 2.815811 2.432826 6.404825 6.082463 2.448652 1.412146 7.403769 7.265250 1.414506 0.000000 3.002613 5.005299 7.609851 8.626676 2.609435 4.632467 2.156158 3.430409 4.014769 4.820497 1.093136 3.921178 4.923756 6.198701 2.188155 3.446629 6.286455 6.827237 0.000000 5.134125 2.894984 8.628408 7.611232 4.634174 2.611513 3.431519 2.157963 4.822445 4.016956 3.921476 1.093370 6.200639 4.925385 3.446142 2.185355 6.828979 6.288152 5.014385 0.000000 7.726007 8.630746 2.905274 4.995859 2.614145 4.635517 4.019341 4.824066 2.159092 3.432401 4.929330 6.201901 1.093353 3.922047 6.293699 6.832507 2.184489 3.444772 4.786388 6.933832 0.000000 8.776897 7.603329 4.995726 2.905368 4.635490 2.613561 4.823919 4.018332 3.432643 2.159018 6.202733 4.926557 3.922044 1.093353 6.833185 6.290554 3.444716 2.184554 6.931669 4.787438 5.015270 0.000000 0.7053147 0.0858314 0.0765195 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= 194 194 194 194 197 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 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= 8128 NPrTT= 39993 LenC2= 6744 LenP2D= 21750. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 3.65D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 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= 193 193 193 193 193 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -2002.38518458825 -2002.43693597357 -0.051751385319 -2002.56656596485 -0.129629991281 -2002.55679275659 0.009773208259 -2002.58800401186 -0.031211255268 -2002.59978197225 -0.011777960390 -2002.59996506241 -0.000183090163 -2002.59998322465 -0.000018162234 -2002.59998825248 -0.000005027835 -2002.59998853402 -0.000000281543 -2002.59998859737 -0.000000063344 -2002.59998859888 -0.000000001508 -2002.59998859928 -0.000000000407 -2002.59998859931 -0.000000000028 -2002.59998859930 0.000000000011 -2002.59998860 15 1.988360105202e+03 -7.732720631281e+03 2.238037820067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=264783558. IVT= 157257 IEndB= 157257 NGot= 402653184 MDV= 142769692 LenX= 142769692 LenY= 142723882 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= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.34439238e-02 -9.34314125e-04 1.14534463e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.016648576 -0.008230169 0.000017387 -0.032350449 0.018640866 -0.000002895 0.032967099 -0.018436351 0.000010990 0.033136070 0.018080852 -0.000004158 -0.000103747 -0.030748945 0.000007450 -0.000414044 0.030614786 -0.000011481 -0.023010329 -0.004405638 0.000004945 -0.023163185 0.004987948 -0.000002831 0.023378732 -0.004682258 -0.000003337 0.023646434 0.004286494 -0.000008978 0.006173178 -0.004348079 -0.000004677 0.007367236 0.003552011 -0.000003326 -0.006667607 -0.003293955 0.000003636 -0.006679880 0.003465217 0.000004283 -0.000036305 -0.004429652 -0.000057851 0.014305610 -0.005265595 0.000055556 -0.016104306 0.004968441 -0.000012462 -0.016160574 -0.004761533 0.000016021 0.001154961 -0.003228509 -0.000000022 0.000812030 0.003295437 -0.000001823 -0.000820628 -0.003382777 -0.000002554 -0.000781721 0.003321410 -0.000003874 0.033136070 0.012205690 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2002.61683065202 -2002.61716839043 -0.000337738408 -2002.61713897648 0.000029413942 -2002.61728326041 -0.000144283928 -2002.61728510841 -0.000001847995 -2002.61728577629 -0.000000667887 -2002.61728585073 -0.000000074437 -2002.61728585374 -0.000000003013 -2002.61728585557 -0.000000001829 -2002.61728585560 -0.000000000028 -2002.61728585559 0.000000000015 -2002.61728585558 0.000000000005 -2002.61728586 12 1.987081815996e+03 -7.668168432652e+03 2.206579386148e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=264783558. IVT= 157257 IEndB= 157257 NGot= 402653184 MDV= 142769692 LenX= 142769692 LenY= 142723882 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= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.727582 -100.727160 -100.727156 -18.851806 -18.851617 -10.013694 -10.013657 -10.013382 -10.013161 -10.000286 -10.000055 -9.999762 -9.994841 -9.953413 -9.953405 -9.953374 -9.953253 -9.206566 -9.206131 -9.206091 -7.032772 -7.032360 -7.032356 -7.018464 -7.017977 -7.017971 -7.017836 -7.017384 -7.017372 -1.052717 -1.020603 -0.859439 -0.849033 -0.807102 -0.800037 -0.788234 -0.773661 -0.737962 -0.707902 -0.705272 -0.675942 -0.624779 -0.616233 -0.593472 -0.564976 -0.539145 -0.507153 -0.479179 -0.468238 -0.460594 -0.451435 -0.440848 -0.436012 -0.430987 -0.397836 -0.395598 -0.392015 -0.385738 -0.382816 -0.378639 -0.371546 -0.371009 -0.326585 -0.322332 -0.317781 -0.306529 -0.299608 -0.296007 -0.281154 -0.275315 -0.267471 -0.263291 -0.245582 -0.240700 -0.204611 -0.086140 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5.871916 5.876314 5.883908 5.897433 5.900972 5.938105 7.685604 8.734956 8.868023 8.889771 22.200215 22.245839 22.454739 22.470453 22.516411 22.552980 22.590351 22.620291 22.638135 22.645920 22.741564 22.744159 41.514796 41.517366 217.625864 217.732651 217.803739 137.016824 137.016838 137.016854 29.115287 29.115301 15.955342 15.955788 15.954366 15.954731 15.956279 15.956558 15.955733 15.957108 15.953198 15.952890 15.954204 15.953639 21.398178 21.398225 21.398184 20.478511 20.478506 20.478547 20.497810 20.497839 20.497919 20.498130 20.498083 20.498307 2.414546 2.700561 1.791516 1.824527 2.269414 2.725632 2.007688 1.346452 1.850139 2.077750 1.900590 2.158010 1.999717 1.560223 1.589032 1.793929 1.937322 1.399334 2.129929 1.525767 1.615896 1.326904 1.743501 1.318654 1.263263 1.940212 1.071847 1.992251 1.906118 2.449795 1.904793 1.437247 1.354696 1.598191 2.208117 1.933500 1.414748 2.302906 2.074039 2.552940 1.845057 1.121341 1.477503 1.725003 1.548020 2.053112 1.700976 1.518091 1.736810 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16.506974 16.548550 16.575641 16.511733 4.809680 34.728417 33.723272 34.870185 57.401935 57.407023 57.403854 57.406591 57.402034 57.406424 57.392207 57.395548 57.398165 57.398348 57.385109 57.385678 105.840438 105.842557 561.855483 561.972205 562.049852 1.987081815996D+03 PT731S 2017-08-22T06:25:39.000+02:00 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 Br Cl Cl Cl O O C C C C C C C C C C C C H H H H 0.074146 0.042784 0.042283 0.042227 -0.235117 -0.235477 0.232458 0.260669 0.255850 0.251647 -0.309139 -0.341092 -0.346357 -0.345380 -0.204382 -0.103461 -0.122367 -0.122682 0.287353 0.293935 0.291106 0.290997 0.00000 -10.01369 -10.01366 -10.01338 -10.01316 -10.00029 -10.00006 -9.99976 -9.99484 -9.95341 -9.95341 -9.95337 -9.95325 -9.20657 -9.20613 -9.20609 -7.03277 -7.03236 -7.03236 -7.01846 -7.01798 -7.01797 -7.01784 -7.01738 -7.01737 -1.05272 -1.02060 -0.85944 -0.84903 -0.80710 -0.80004 -0.78823 -0.77366 -0.73796 -0.70790 -0.70527 -0.67594 -0.62478 -0.61623 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173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72758 -100.72716 -100.72716 -18.85181 -18.85162 -10.01369 -10.01366 -10.01338 -10.01316 -10.00029 -10.00006 -9.99976 -9.99484 -9.95341 -9.95341 -9.95337 -9.95325 -9.20657 -9.20613 -9.20609 -7.03277 -7.03236 -7.03236 -7.01846 -7.01798 -7.01797 -7.01784 -7.01738 -7.01737 -1.05272 -1.02060 -0.85944 -0.84903 -0.80710 -0.80004 -0.78823 -0.77366 -0.73796 -0.70790 -0.70527 -0.67594 -0.62478 -0.61623 -0.59347 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-0.00055 -1.08300 0.00004 0.00014 -0.60006 0.61605 -0.01409 -0.73670 0.11193 -0.01325 -0.39184 -0.17705 -0.00140 0.14877 0.22692 -1.17594 0.80822 -0.18200 -1.35700 -0.25292 -1.25135 -1.22355 1.01430 -1.38138 0.43319 -0.85796 0.04423 -0.91960 2.22215 2.13322 -2.25796 2.18899 -0.17823 -0.32770 0.04295 -0.00003 -0.00001 0.00000 -0.04000 0.00220 -0.00059 -0.09734 0.09502 -0.03180 -0.24093 -0.05184 -0.12476 -0.09112 0.02171 0.01028 0.02853 -0.13609 0.13969 0.05248 0.02105 0.00751 0.02277 0.11622 0.07237 -0.03493 -0.02881 -0.05189 -0.00095 -0.02474 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21552 0.78911 1.04460 1.24524 1.36096 0.25881 0.41667 0.54492 0.01246 0.01938 0.02095 0.74384 1.22400 0.97491 1.00971 1.09425 0.92527 1.78775 1.79703 1.80252 0.22817 0.22750 0.22761 0.73587 0.85376 0.91742 0.65008 0.82365 0.96461 0.74384 1.22400 0.97487 1.00982 1.09425 0.92153 1.78751 1.79719 1.80259 0.22829 0.22753 0.22766 0.73183 0.85556 0.91779 0.65280 0.82516 0.96701 0.74384 1.22400 0.97487 1.00982 1.09424 0.92151 1.78734 1.79736 1.80259 0.22830 0.22751 0.22766 0.72969 0.85768 0.91780 0.64985 0.82812 0.96702 1.13231 0.85933 0.94659 0.91499 0.96114 1.16822 1.30817 0.15249 0.35899 0.46514 1.13231 0.85933 0.94658 0.91506 0.96138 1.16836 1.30791 0.15235 0.35912 0.46514 1.17434 0.81400 0.77056 0.27556 0.82137 0.88276 0.86330 -0.06808 0.00093 0.21427 1.17434 0.81400 0.76991 0.28085 0.82033 0.88517 0.86207 -0.08716 -0.00337 0.21373 1.17434 0.81401 0.77005 0.27604 0.81992 0.88453 0.86335 -0.08117 -0.00216 0.21387 1.17434 0.81401 0.77005 0.27626 0.82140 0.88289 0.86356 -0.08116 -0.00009 0.21405 1.17430 0.81405 0.74921 0.56193 0.88745 0.95757 0.79600 -0.03373 0.18694 0.21724 1.17430 0.81407 0.74675 0.56563 0.88731 0.95626 0.79896 -0.01752 0.18733 0.22326 1.17430 0.81407 0.74679 0.56501 0.88759 0.95688 0.79863 -0.00545 0.18336 0.22334 1.17430 0.81407 0.74682 0.56483 0.88767 0.95686 0.79859 -0.00493 0.18257 0.22330 1.17446 0.81402 0.73685 0.69783 0.82303 0.87715 0.84173 0.02327 -0.06301 0.26743 1.17442 0.81399 0.74030 0.67784 0.82066 0.88349 0.85039 -0.01694 -0.10824 0.23994 1.17442 0.81399 0.73909 0.67354 0.82183 0.88181 0.85210 0.00433 -0.11911 0.24664 1.17442 0.81399 0.73907 0.67370 0.82061 0.88299 0.85217 0.00397 -0.11858 0.24664 0.50539 0.20867 0.50455 0.20300 0.50449 0.20520 0.50450 0.20519 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 Cl Cl Cl O O C C C C C C C C C C C C H H H H 0.071387 0.012061 0.010774 0.010783 -0.267369 -0.267537 0.250988 0.270137 0.267220 0.264704 -0.310966 -0.336352 -0.344519 -0.344079 -0.192747 -0.075868 -0.088637 -0.088981 0.285946 0.292445 0.290306 0.290306 0.00000 -5.00736642e-02 -3.06758357e-02 -1.71054689e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1273 -0.0780 0.0000 0.1493 -150.9076 -125.3789 -134.8406 1.1387 0.0001 -0.0010 -13.8653 11.6635 2.2018 1.1387 0.0001 -0.0010 24.0805 13.2275 -0.0104 10.3925 -5.0175 -0.0074 16.0374 5.2615 -0.0028 -0.0009 -11838.9924 -1541.1692 -150.0448 10.5533 0.0385 -61.6313 0.0381 0.0403 0.0524 -2095.6849 -1980.1235 -309.0591 0.0060 0.0120 -26.5806 0 -2002.6172859 3.162E-9 0.001446 -10.3084838,8.6715148,1.636969,0.8465851,0.0000373,-0.0007212 C01 [X(C12H4Br1Cl3O2)] -0.0500737 -0.0306758 -0.0000171 @ 0.000625388 0.000268343 0.000001053 -0.001161395 0.000956729 0.000000553 0.001025405 -0.000814048 0.000000971 0.001027227 0.000786291 0.000001375 0.000096292 -0.002663541 0.000001563 0.000125383 0.002644202 -0.000000199 -0.001049236 0.003693492 -0.000004092 -0.000848809 -0.003874172 0.000004222 0.000740184 0.003854234 -0.000002423 0.000709354 -0.003854877 0.000003293 0.000115425 -0.000308624 0.000000384 -0.001140839 0.001313784 0.000001601 0.000962793 -0.001217826 -0.000001113 0.000984960 0.001199624 -0.000000204 -0.001486395 0.000974315 0.000007611 0.003075374 -0.002902877 -0.000011584 -0.001867390 0.003145036 0.000000325 -0.001880724 -0.003136947 -0.000004280 -0.000077733 0.000402985 -0.000001242 -0.000035671 -0.000461129 0.000001024 0.000031649 0.000463934 0.000000282 0.000028757 -0.000468928 0.000000881 362.3901999999999 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,7,8,9,10,1,2,3,4,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s7;s8;s9;s10;s1s11;s2s12s15;s3s13;s4s14s17;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000114896 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H4BrCl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.3901999999999 0 1 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,7,8,9,10,1,2,3,4,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s7;s8;s9;s10;s1s11;s2s12s15;s3s13;s4s14s17;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26605.inp" -scrdir="/scratch/" chk=000114896-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 000114896 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 78.9183361 34.9688527 34.9688527 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.003974 0.001456 0.008714 0.002737 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.809464e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1471.8900152748 213 479 213 75 75 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 0 362.3901999999999 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,7,8,9,10,1,2,3,4,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s7;s8;s9;s10;s1s11;s2s12s15;s3s13;s4s14s17;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.394340 0.000000 10.461757 10.848154 0.000000 10.992704 10.331147 3.293353 0.000000 5.298006 6.032566 5.173546 6.032402 0.000000 6.178998 5.165228 6.032004 5.173166 2.922209 0.000000 4.217181 4.617555 6.437971 6.791282 1.415235 2.480067 0.000000 4.764493 4.075179 6.790858 6.437319 2.480056 1.414771 1.419636 0.000000 6.570319 6.788581 4.079602 4.617437 1.415269 2.480345 2.398758 2.787122 0.000000 6.934183 6.431725 4.616937 4.079445 2.480339 1.415380 2.787419 2.398439 1.419801 0.000000 2.897617 4.126072 7.584662 8.175440 2.411330 3.751992 1.401314 2.445240 3.678310 4.188704 0.000000 4.265556 2.763541 8.173655 7.582278 3.751143 2.409340 2.444347 1.400129 4.187226 3.676577 2.828185 0.000000 7.707883 8.172511 2.769728 4.121703 2.410689 3.751832 3.677617 4.187759 1.400665 2.444820 4.821098 5.587876 0.000000 8.318408 7.575284 4.121452 2.769687 3.752006 2.410371 4.187986 3.676961 2.445187 1.400590 5.589283 4.818809 2.828766 0.000000 1.946780 2.817790 8.855186 9.114114 3.712442 4.232381 2.435714 2.818123 4.834471 5.037854 1.413642 2.450043 6.086476 6.406370 0.000000 2.948795 1.801510 9.112459 8.852630 4.231295 3.710048 2.816545 2.433986 5.036139 4.832425 2.448776 1.413046 6.404966 6.083930 1.415066 0.000000 8.982146 9.107228 1.801842 2.811707 3.709987 4.230228 4.831787 5.034806 2.433030 2.815337 6.084578 6.402940 1.412183 2.448495 7.267499 7.401881 0.000000 9.250548 8.845322 2.811513 1.801869 4.230600 3.709696 5.035294 4.831265 2.815811 2.432826 6.404824 6.082463 2.448652 1.412145 7.403769 7.265250 1.414506 0.000000 3.002613 5.005299 7.609851 8.626676 2.609435 4.632467 2.156158 3.430409 4.014769 4.820497 1.093136 3.921177 4.923756 6.198701 2.188155 3.446629 6.286455 6.827237 0.000000 5.134126 2.894984 8.628409 7.611232 4.634174 2.611514 3.431519 2.157964 4.822445 4.016957 3.921476 1.093370 6.200640 4.925385 3.446142 2.185355 6.828979 6.288152 5.014385 0.000000 7.726007 8.630746 2.905274 4.995859 2.614145 4.635517 4.019341 4.824066 2.159092 3.432401 4.929329 6.201901 1.093353 3.922047 6.293699 6.832507 2.184489 3.444773 4.786389 6.933832 0.000000 8.776898 7.603328 4.995726 2.905368 4.635490 2.613561 4.823919 4.018332 3.432643 2.159019 6.202733 4.926558 3.922044 1.093353 6.833185 6.290554 3.444715 2.184553 6.931670 4.787439 5.015270 0.000000 C12H4BrCl3O2 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 0 362.3901999999999 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,7,8,9,10,1,2,3,4,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s7;s8;s9;s10;s1s11;s2s12s15;s3s13;s4s14s17;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.7053148 0.0858314 0.0765195 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= 8128 NPrTT= 39993 LenC2= 6744 LenP2D= 21750. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 3.65D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 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= 193 193 193 193 193 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -2002.42272715836 -2002.46201597795 -0.039288819588 -2002.57886010464 -0.116844126685 -2002.56430481259 0.014555292043 -2002.60313520870 -0.038830396109 -2002.61705430116 -0.013919092455 -2002.61728407849 -0.000229777337 -2002.61730226183 -0.000018183332 -2002.61731005269 -0.000007790868 -2002.61731031408 -0.000000261382 -2002.61731037946 -0.000000065385 -2002.61731038127 -0.000000001814 -2002.61731038203 -0.000000000757 -2002.61731038210 -0.000000000068 -2002.61731038209 0.000000000005 -2002.61731038 15 1.987081923161e+03 -7.668168974688e+03 2.206579725870e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=264783898. IVT= 157597 IEndB= 157597 NGot= 402653184 MDV= 142769352 LenX= 142769352 LenY= 142723542 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= 22791 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= 402652747 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=264633385. 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= 22791 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= 1.50D-14 1.45D-09 XBig12= 7.31D+02 1.58D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.50D-14 1.45D-09 XBig12= 1.19D+02 2.68D+00. 66 vectors produced by pass 2 Test12= 1.50D-14 1.45D-09 XBig12= 1.04D+00 1.96D-01. 66 vectors produced by pass 3 Test12= 1.50D-14 1.45D-09 XBig12= 4.10D-03 7.17D-03. 66 vectors produced by pass 4 Test12= 1.50D-14 1.45D-09 XBig12= 1.27D-06 1.21D-04. 23 vectors produced by pass 5 Test12= 1.50D-14 1.45D-09 XBig12= 1.92D-10 1.27D-06. 3 vectors produced by pass 6 Test12= 1.50D-14 1.45D-09 XBig12= 4.50D-14 1.91D-08. 1 vectors produced by pass 7 Test12= 1.50D-14 1.45D-09 XBig12= 2.29D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 357 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.457 2.727 174.508 -0.003 0.008 61.746 574.923 3.449 377.793 -0.005 0.023 88.820 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1348.100S 2017-08-22T06:31:35.000+02:00 -100.72758 -100.72716 -100.72715 -18.85181 -18.85162 -10.01369 -10.01365 -10.01338 -10.01316 -10.00028 -10.00005 -9.99976 -9.99484 -9.95341 -9.95340 -9.95337 -9.95325 -9.20656 -9.20613 -9.20609 -7.03277 -7.03236 -7.03235 -7.01846 -7.01798 -7.01796 -7.01783 -7.01738 -7.01737 -1.05272 -1.02060 -0.85944 -0.84903 -0.80710 -0.80003 -0.78823 -0.77366 -0.73796 -0.70790 -0.70527 -0.67594 -0.62478 -0.61623 -0.59347 -0.56498 -0.53914 -0.50715 -0.47918 -0.46824 -0.46059 -0.45143 -0.44085 -0.43601 -0.43098 -0.39783 -0.39559 -0.39201 -0.38574 -0.38282 -0.37864 -0.37154 -0.37101 -0.32658 -0.32233 -0.31778 -0.30653 -0.29961 -0.29601 -0.28115 -0.27531 -0.26748 -0.26329 -0.24558 -0.24070 -0.20461 -0.08614 -0.07855 -0.07828 -0.07773 -0.06034 -0.04849 -0.02022 -0.00782 -0.00116 0.04273 0.04402 0.05008 0.05702 0.07260 0.07868 0.10193 0.11571 0.12471 0.12978 0.13862 0.15848 0.16817 0.17943 0.19023 0.19848 0.22313 0.22324 0.23276 0.25132 0.25602 0.28116 0.29291 0.29485 0.30082 0.30869 0.31373 0.31451 0.31768 0.32758 0.33053 0.33473 0.34841 0.35088 0.35827 0.35945 0.36598 0.36910 0.37621 0.38554 0.39031 0.39405 0.40027 0.41249 0.42034 0.42594 0.42773 0.45149 0.45682 0.46921 0.49362 0.49662 0.50398 0.51782 0.54634 0.56105 0.57454 0.58052 0.58276 0.62469 0.63357 0.63657 0.65110 0.65752 0.66828 0.67075 0.67762 0.70016 0.70208 0.71329 0.72551 0.79709 0.82791 0.83974 0.84679 0.85106 0.85361 0.85417 0.89763 0.92616 0.94274 0.95208 0.96285 0.96945 0.97920 0.99033 1.02127 1.07914 1.10321 1.13534 1.15506 1.18914 1.21098 1.26163 1.29336 1.37272 1.42968 1.72485 1.76911 5.83548 5.83786 5.85633 5.87193 5.87631 5.88388 5.89743 5.90097 5.93810 7.68560 8.73496 8.86803 8.88978 22.20022 22.24584 22.45474 22.47045 22.51641 22.55298 22.59035 22.62029 22.63814 22.64592 22.74157 22.74416 41.51480 41.51737 217.62587 217.73266 217.80374 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 Cl Cl Cl O O C C C C C C C C C C C C H H H H 0.071395 0.012075 0.010779 0.010794 -0.267410 -0.267577 0.250899 0.270265 0.267356 0.264600 -0.310958 -0.336369 -0.344549 -0.344058 -0.192820 -0.075811 -0.088581 -0.089041 0.285947 0.292447 0.290308 0.290307 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Cl Cl Cl O O C C C C C C C C C C C C 0.071395 0.012075 0.010779 0.010794 -0.267410 -0.267577 0.250899 0.270265 0.267356 0.264600 -0.025011 -0.043922 -0.054241 -0.053751 -0.192820 -0.075811 -0.088581 -0.089041 0.00000 5.17920045e-02 -2.76057354e-02 1.71775347e-05 3.51457250e+02 2.72685932e+00 1.74508341e+02 -2.69615382e-03 8.12105194e-03 6.17464835e+01 -3.4838 0.0020 0.0028 0.0029 5.2957 8.7784 21.8433 42.3247 95.4098 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 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 21.8405 42.3239 95.4082 102.4173 126.2288 149.6084 158.6133 174.2705 193.3961 205.0457 225.2558 270.9168 293.0998 353.4580 361.3843 368.0729 404.8845 442.3997 445.3936 455.4727 504.0692 525.9092 580.4263 598.2111 600.7680 620.2147 655.3280 658.6651 669.0340 717.8759 748.7553 842.9786 844.7218 850.0485 865.5625 870.6310 876.2918 930.7724 1093.7692 1100.7427 1109.2190 1113.3905 1216.4925 1220.5725 1228.0687 1281.4967 1340.5136 1352.8852 1370.4355 1373.0268 1459.3629 1472.7366 1558.8733 1580.5711 1587.3366 1633.9567 3175.0731 3175.8207 3177.5478 3178.0903 17.1966 22.8652 18.5443 10.8064 10.3696 29.6721 11.9144 34.8127 22.7272 5.4363 18.4236 7.9011 14.8692 13.8682 11.9974 12.2609 15.5845 3.1007 3.1205 8.5368 5.2042 12.4119 11.3948 12.1259 10.1365 9.2660 4.1325 7.6821 3.9075 7.2035 7.7865 5.6866 1.4095 1.4282 9.4001 1.3794 1.3830 11.1900 1.8582 1.6884 6.5969 10.4201 5.4016 1.2227 1.3160 5.0952 8.9198 9.1348 6.6075 7.6201 3.7428 4.1757 10.6805 8.0094 10.5792 8.5461 1.0924 1.0922 1.0930 1.0931 0.0048 0.0241 0.0995 0.0668 0.0973 0.3913 0.1766 0.6229 0.5008 0.1347 0.5508 0.3417 0.7526 1.0208 0.9232 0.9787 1.5052 0.3575 0.3647 1.0434 0.7791 2.0226 2.2618 2.5567 2.1555 2.1000 1.0456 1.9636 1.0305 2.1872 2.5720 2.3809 0.5926 0.6080 4.1493 0.6160 0.6257 5.7117 1.3097 1.2053 4.7822 7.6106 4.7097 1.0733 1.1693 4.9300 9.4438 9.8507 7.3115 8.4639 4.6965 5.3361 15.2919 11.7890 15.7051 13.4431 6.4885 6.4905 6.5023 6.5052 0.0088 0.0025 0.0311 0.0043 0.0013 0.1345 0.8698 0.1775 0.0134 0.0474 0.0149 0.0352 0.1116 1.0719 0.4893 6.4167 17.1339 0.0083 18.4480 9.9830 0.2903 0.1243 0.0303 0.0489 0.1714 0.0061 0.0507 23.8061 0.0392 0.0573 23.1143 197.4784 0.0130 0.3418 43.0841 17.3103 91.2103 0.1611 153.6705 49.5715 71.8629 0.5723 2.3120 0.0041 2.2124 326.7664 1.7093 125.1975 1.9304 36.0278 1125.6046 25.1878 29.1559 0.1604 0.0997 5.6415 2.1138 3.5279 2.5841 0.6418 35 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.14 0.00 0.00 0.18 0.00 0.00 0.20 0.00 0.00 0.27 0.00 0.00 -0.45 0.00 0.00 -0.39 0.00 0.00 -0.30 0.00 0.00 -0.27 0.00 0.00 -0.28 0.00 0.00 -0.25 0.00 0.00 -0.18 0.00 0.00 -0.13 0.00 0.00 -0.15 0.00 0.00 -0.09 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 -0.20 0.00 0.00 -0.11 0.00 0.00 -0.17 0.00 0.00 -0.07 0.00 0.00 0.21 0.00 0.00 -0.43 0.00 0.00 -0.40 0.00 0.00 0.38 0.00 0.00 -0.02 0.00 0.00 0.09 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 0.09 0.00 0.00 0.06 0.00 0.00 -0.14 0.00 0.00 -0.17 0.00 0.00 0.21 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 -0.11 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 -0.22 0.00 0.00 -0.32 0.00 0.00 0.36 0.18 0.18 0.00 -0.16 0.03 0.00 -0.24 0.20 0.00 0.12 0.21 0.00 -0.04 -0.25 0.00 0.00 -0.25 0.00 0.00 -0.26 0.00 -0.02 -0.26 0.00 -0.05 -0.22 0.00 0.00 -0.21 0.00 0.05 -0.19 0.00 -0.08 -0.19 0.00 -0.13 -0.12 0.00 0.07 -0.11 0.00 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