Gaussian 09 GINC-KIMIK2074 CBGUSER 000154409 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 543.6483999999999 0 1 AuxInfo=1/0/N:16,17,11,15,13,7,10,9,14,6,12,8,3,2,5,4,1/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:22BrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s3s7;s7;s4s8;s9;s5s12s13;s10;s11;s15s16;s11;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12580.inp" -scrdir="/scratch/" chk=000154409.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 000154409 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 79 79 79 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 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 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 3 4 5 6 6 6 7 7 8 9 10 11 11 12 13 13 15 15 16 16 17 8 9 10 12 14 7 8 9 10 11 12 13 15 16 18 14 14 19 17 20 17 21 22 1.9217 1.9036 1.9008 1.9187 1.9047 1.4508 1.3977 1.3977 1.395 1.3949 1.3951 1.3947 1.395 1.3949 1.0877 1.395 1.3948 1.0883 1.3948 1.0872 1.3948 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 6 6 10 1 1 6 2 2 6 3 3 7 7 7 16 4 4 8 9 9 14 5 5 12 10 10 17 11 11 17 15 15 16 6 6 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 8 9 9 10 11 11 6 12 12 6 13 13 7 15 15 16 18 18 8 14 14 14 19 19 12 13 13 17 20 20 17 21 21 16 22 22 120.9225 119.4649 119.6124 122.0423 117.9623 119.9954 118.7105 121.101 120.1885 122.518 117.2809 120.2011 122.2739 117.7351 119.991 120.0016 121.132 118.8664 120.6729 119.3366 119.9905 120.0024 119.8645 120.1331 123.8803 116.1146 120.0051 120.0125 121.1145 118.873 120.008 120.0074 119.9846 119.9915 120.0143 119.9942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 1 1 6 6 2 2 6 6 3 3 7 7 7 7 18 18 4 4 8 8 9 9 19 19 10 10 20 20 11 11 21 21 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 10 11 10 11 1 12 1 12 2 13 2 13 3 15 3 15 16 18 16 18 4 14 4 14 14 19 14 19 17 20 17 20 17 21 17 21 5 13 5 13 5 12 5 12 16 22 16 22 15 22 15 22 90.1709 -89.8244 -90.0075 89.9972 -0.1932 179.8163 179.9855 -0.005 0.2257 -179.8147 -179.9503 0.0092 -0.0424 -179.9902 179.9528 0.005 179.985 -0.0079 -0.0104 179.9967 -0.0066 -179.9967 179.9837 -0.0064 179.9596 -0.0194 -0.002 -179.981 -179.9451 0.0335 0.0049 179.9836 0.0058 -179.9894 179.9988 0.0036 -0.023 -179.9766 179.9673 0.0137 -179.9666 -0.0095 0.0124 179.9695 -0.0095 179.993 -179.9887 0.0138 0.0042 -179.9984 179.9994 -0.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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= 5778 NPrTT= 27558 LenC2= 5553 LenP2D= 18984. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 185 RedAO= T EigKep= 4.18D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01417 0.01890 0.01926 0.02113 0.02136 0.02140 0.02148 0.02154 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.02161 0.12931 0.16000 0.16001 0.16005 0.16036 0.16458 0.17329 0.18015 0.18163 0.18422 0.20865 0.22023 0.22600 0.23933 0.24656 0.24993 0.24998 0.25000 0.25000 0.25000 0.25019 0.25628 0.26398 0.35027 0.35097 0.35186 0.35279 0.35306 0.38283 0.42068 0.42370 0.42660 0.43093 0.46040 0.46210 0.46354 0.46476 0.46487 0.46506 0.46788 0.50423 RFO step: Lambda=-1.31212571D-06. 1 2 0.00104503 0.00000058 0.00000046 0.00000006 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 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 3.68108 3.69066 3.70538 3.66676 3.68249 2.83113 2.69178 2.68044 2.67750 2.68235 2.68728 2.65783 2.66424 2.66463 2.07023 2.68030 2.66303 2.06282 2.67004 2.06675 2.67069 2.06875 2.06951 2.12405 2.11761 2.04118 2.14203 2.08352 2.05755 2.05226 2.09984 2.13107 2.09744 2.04983 2.13589 2.09344 2.06474 2.12500 2.11405 2.06929 2.09985 2.11477 2.10064 2.06778 2.08192 2.10472 2.09655 2.13470 2.03998 2.10850 2.08213 2.09478 2.10627 2.09161 2.09195 2.09963 2.09603 2.08393 2.10323 1.59245 -1.56320 -1.57807 1.54947 -0.02736 3.12016 -3.14124 0.00628 0.02738 -3.12171 3.14137 -0.00772 -0.01293 3.12981 -3.14066 0.00208 -3.12985 0.01305 -0.00164 3.14126 0.00513 -3.13749 3.14063 -0.00199 3.13909 -0.00192 0.00480 -3.13621 3.14131 0.00017 -0.00141 3.14064 0.00055 -3.14122 3.14082 -0.00095 -0.00155 3.13934 3.14107 -0.00123 3.14081 -0.00012 -0.00136 3.14089 0.00026 -3.14089 3.14139 0.00024 0.00016 3.14131 -3.14125 -0.00011 0.00006 0.00001 0.00001 -0.00012 0.00013 -0.00035 0.00027 0.00002 -0.00002 0.00018 -0.00009 0.00013 0.00010 0.00004 -0.00004 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00016 -0.00004 -0.00012 0.00018 -0.00011 -0.00006 0.00025 -0.00035 0.00011 0.00005 -0.00006 0.00001 0.00004 -0.00008 0.00004 0.00000 0.00008 -0.00008 -0.00013 0.00017 -0.00004 0.00002 0.00001 -0.00003 0.00003 -0.00007 0.00003 0.00002 0.00006 -0.00007 0.00004 0.00001 -0.00005 -0.00003 0.00006 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00008 0.00014 0.00014 -0.00012 0.00006 -0.00012 0.00000 -0.00005 -0.00003 0.00002 0.00002 -0.00007 -0.00005 -0.00004 0.00000 0.00002 -0.00002 -0.00003 0.00000 -0.00002 -0.00004 -0.00001 0.00000 -0.00002 0.00010 -0.00009 0.00006 0.00002 -0.00008 -0.00009 0.00000 0.00009 -0.00011 0.00000 0.00011 -0.00010 -0.00001 0.00011 0.00001 -0.00008 0.00007 0.00005 0.00008 -0.00013 -0.00010 0.00006 0.00004 -0.00010 -0.00001 0.00011 -0.00007 -0.00004 0.00011 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00007 0.00008 -0.00005 -0.00004 -0.00012 -0.00011 -0.00001 0.00000 0.00011 0.00010 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00041 0.00018 0.00016 -0.00080 0.00074 -0.00095 0.00060 0.00004 -0.00005 0.00041 -0.00021 0.00022 0.00017 0.00007 -0.00010 0.00002 -0.00004 -0.00006 0.00004 -0.00003 -0.00002 0.00003 -0.00007 0.00065 -0.00011 -0.00054 0.00073 -0.00043 -0.00031 0.00097 -0.00148 0.00051 0.00008 -0.00027 0.00019 0.00005 -0.00033 0.00027 0.00001 0.00040 -0.00041 -0.00049 0.00079 -0.00031 -0.00003 0.00016 -0.00012 0.00005 -0.00023 0.00018 -0.00002 0.00034 -0.00031 0.00020 0.00008 -0.00028 -0.00015 0.00031 -0.00016 0.00087 0.00035 0.00109 0.00057 -0.00042 -0.00006 -0.00064 -0.00027 0.00008 0.00002 0.00030 0.00024 0.00027 0.00006 0.00078 0.00057 -0.00008 -0.00010 -0.00057 -0.00059 0.00018 0.00056 -0.00019 0.00019 -0.00019 -0.00003 -0.00014 0.00002 -0.00026 -0.00025 -0.00005 -0.00004 0.00005 0.00014 0.00007 0.00016 0.00038 0.00030 0.00000 -0.00008 -0.00002 0.00005 -0.00018 -0.00011 -0.00049 0.00008 -0.00050 0.00007 0.00049 -0.00008 0.00040 -0.00018 0.00049 0.00032 0.00030 -0.00092 0.00079 -0.00107 0.00060 -0.00001 -0.00008 0.00043 -0.00019 0.00015 0.00012 0.00002 -0.00010 0.00004 -0.00006 -0.00008 0.00005 -0.00006 -0.00005 0.00002 -0.00007 0.00064 -0.00001 -0.00063 0.00079 -0.00041 -0.00038 0.00088 -0.00148 0.00060 -0.00003 -0.00028 0.00030 -0.00004 -0.00034 0.00038 0.00001 0.00033 -0.00034 -0.00044 0.00088 -0.00043 -0.00013 0.00021 -0.00008 -0.00006 -0.00023 0.00029 -0.00009 0.00030 -0.00021 0.00023 0.00006 -0.00029 -0.00015 0.00030 -0.00015 0.00094 0.00043 0.00104 0.00053 -0.00054 -0.00017 -0.00064 -0.00027 0.00019 0.00012 0.00030 0.00024 0.00025 0.00006 0.00076 0.00056 -0.00009 -0.00009 -0.00056 -0.00056 0.00020 0.00056 -0.00017 0.00019 -0.00018 -0.00002 -0.00012 0.00004 -0.00025 -0.00024 -0.00005 -0.00005 0.00006 0.00014 0.00006 0.00014 0.00036 0.00029 0.00000 -0.00007 -0.00003 0.00003 -0.00018 -0.00012 -0.00047 0.00009 -0.00048 0.00008 0.00047 -0.00009 0.00039 -0.00018 3.68157 3.69098 3.70568 3.66583 3.68328 2.83005 2.69238 2.68043 2.67742 2.68278 2.68709 2.65799 2.66436 2.66465 2.07014 2.68034 2.66297 2.06274 2.67009 2.06669 2.67064 2.06877 2.06944 2.12469 2.11760 2.04055 2.14282 2.08310 2.05717 2.05314 2.09835 2.13167 2.09742 2.04955 2.13620 2.09340 2.06440 2.12539 2.11406 2.06961 2.09951 2.11433 2.10151 2.06735 2.08179 2.10493 2.09646 2.13464 2.03975 2.10879 2.08204 2.09508 2.10607 2.09184 2.09201 2.09934 2.09588 2.08423 2.10308 1.59339 -1.56277 -1.57703 1.55000 -0.02790 3.11999 3.14131 0.00601 0.02757 -3.12159 -3.14152 -0.00749 -0.01267 3.12987 -3.13990 0.00264 -3.12994 0.01296 -0.00220 3.14070 0.00533 -3.13693 3.14046 -0.00180 3.13890 -0.00195 0.00468 -3.13618 3.14106 -0.00007 -0.00147 3.14059 0.00061 -3.14108 3.14088 -0.00081 -0.00119 3.13964 3.14106 -0.00129 3.14078 -0.00008 -0.00155 3.14077 -0.00021 -3.14080 3.14091 0.00032 0.00063 3.14121 -3.14087 -0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000353 0.000079 0.005483 0.001045 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.335980e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 6 6 6 7 7 8 9 10 11 11 12 13 13 15 15 16 16 17 8 9 10 12 14 7 8 9 10 11 12 13 15 16 18 14 14 19 17 20 17 21 22 1.9479 1.953 1.9608 1.9404 1.9487 1.4982 1.4244 1.4184 1.4169 1.4194 1.422 1.4065 1.4099 1.4101 1.0955 1.4184 1.4092 1.0916 1.4129 1.0937 1.4133 1.0947 1.0951 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 7 7 8 6 6 10 1 1 6 2 2 6 3 3 7 7 7 16 4 4 8 9 9 14 5 5 12 10 10 17 11 11 17 15 15 16 6 6 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 8 9 9 10 11 11 6 12 12 6 13 13 7 15 15 16 18 18 8 14 14 14 19 19 12 13 13 17 20 20 17 21 21 16 22 22 121.6993 121.3301 116.951 122.7294 119.3767 117.8892 117.5859 120.3117 122.1015 120.1747 117.4463 122.3776 119.9455 118.3006 121.7538 121.1261 118.5615 120.3124 121.1674 120.3575 118.475 119.2854 120.5914 120.1232 122.3093 116.8825 120.8082 119.2971 120.0223 120.6806 119.8403 119.8596 120.3001 120.0934 119.4002 120.5064 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 1 1 6 6 2 2 6 6 3 3 7 7 7 7 18 18 4 4 8 8 9 9 19 19 10 10 20 20 11 11 21 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 10 11 10 11 1 12 1 12 2 13 2 13 3 15 3 15 16 18 16 18 4 14 4 14 14 19 14 19 17 20 17 20 17 21 17 21 5 13 5 13 5 12 5 12 16 22 16 22 15 22 15 91.2405 -89.565 -90.4166 88.7779 -1.5675 178.7721 180.0204 0.36 1.5688 -178.8608 -180.0128 -0.4424 -0.7407 179.325 -179.9466 0.1192 -179.3271 0.7475 -0.0937 179.9809 0.2938 -179.7652 179.9451 -0.1139 179.8564 -0.1102 0.2749 -179.6917 179.9837 0.01 -0.081 179.9453 0.0315 -179.9785 179.9556 -0.0544 -0.0887 179.8711 179.9698 -0.0704 179.9552 -0.0067 -0.0781 179.96 0.0147 -179.9599 179.9882 0.0136 0.0093 179.9836 -179.9806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 543.6483999999999 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-0.17874 -0.10176 0.06585 -0.51004 -0.82239 -0.66541 1.43481 0.33249 -0.25927 -0.24442 0.73427 1.81164 0.18051 -0.65642 -0.28959 -0.76801 -0.51483 0.71505 0.09062 0.14732 -0.22998 0.42174 -0.41155 0.31477 0.10682 -0.18885 -0.06396 0.16726 0.58535 0.32142 0.49756 -0.36122 0.33099 -0.09057 0.29528 0.88111 0.82502 -0.04698 0.49619 1.25974 -0.03008 0.09890 2.89539 1.95149 0.59325 0.33499 -0.00889 -0.77087 -0.41083 0.20407 -0.12379 0.17338 -0.21015 -0.91072 -0.45679 -0.83696 -0.19533 0.17408 0.33642 0.02614 -0.51221 -0.81998 -2.16896 -1.11168 1.48131 2.04358 2.41852 0.26564 2.65155 -0.14487 -0.37293 -0.05693 -0.02722 0.08347 -0.06213 -0.09737 -0.06304 -0.01211 -0.05941 0.10470 0.01533 -0.00157 -0.00266 0.09908 -0.02079 -0.01782 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 5 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21551 0.79664 1.30822 0.99042 1.35725 0.44092 0.20764 0.52485 0.01102 0.01365 0.01751 1.21411 0.79865 1.25359 1.05448 1.35988 0.40212 0.25388 0.52723 0.01815 0.01599 0.01863 1.21295 0.79775 1.31660 1.35765 1.00143 0.46278 0.52980 0.21359 0.02146 0.01949 0.01170 1.21552 0.79443 1.21128 1.08697 1.35515 0.37672 0.28358 0.53690 0.00685 0.00167 0.01624 1.21482 0.79441 0.93368 1.36702 1.35954 0.15432 0.49886 0.53710 0.00644 0.01567 0.01646 1.17425 0.81372 0.75250 0.36312 0.93371 0.90374 0.80936 -0.03935 -0.40064 0.18644 1.17425 0.81375 0.75072 0.40301 0.91007 0.81434 0.92477 -0.11560 0.23715 -0.23669 1.17441 0.81376 0.73231 0.75493 0.90785 0.81880 0.84058 0.03554 0.00195 0.26724 1.17442 0.81379 0.73756 0.74116 0.89722 0.84229 0.82962 0.11182 -0.02798 0.28282 1.17443 0.81378 0.73835 0.74672 0.92682 0.83056 0.81218 0.10969 0.27073 -0.03595 1.17436 0.81395 0.75518 0.52253 0.93305 0.76592 0.93079 0.05255 0.21185 0.14406 1.17439 0.81389 0.73364 0.70923 0.88266 0.84351 0.85217 -0.05197 -0.05895 0.24535 1.17434 0.81395 0.75565 0.48606 0.90710 0.94729 0.78409 -0.07342 0.15355 0.19237 1.17441 0.81393 0.73869 0.69275 0.80295 0.93371 0.83779 -0.03170 -0.01348 0.25827 1.17436 0.81402 0.75665 0.50103 0.91253 0.77018 0.94967 -0.00428 0.21191 0.09125 1.17437 0.81412 0.75609 0.51163 0.92392 0.75898 0.94444 0.00071 0.23203 0.11223 1.17439 0.81412 0.75748 0.51964 0.94907 0.75729 0.91707 0.15172 0.23486 -0.04103 0.51714 0.22786 0.51073 0.20597 0.51592 0.22972 0.51932 0.23963 0.51875 0.23889 -2.0411 -0.5319 1.4585 2.5644 -131.7262 -142.9156 -141.6315 -3.9101 -2.6616 0.0445 7.0316 -4.1578 -2.8738 -3.9101 -2.6616 0.0445 -237.9320 -27.4022 68.8381 -46.8282 -8.2760 24.0069 -75.5195 -8.2831 20.0935 -0.6656 -5468.5913 -2296.4866 -1041.2221 -196.2932 -114.2687 -119.7197 -1.1984 -131.4589 5.3002 -1366.9263 -1156.3650 -613.8484 1.1236 -31.9084 -54.4294 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 543.6483999999999 AuxInfo=1/0/N:16,17,11,15,13,7,10,9,14,6,12,8,3,2,5,4,1/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:22BrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s3s7;s7;s4s8;s9;s5s12s13;s10;s11;s15s16;s11;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.814950 0.000000 4.260789 4.305126 0.000000 3.409479 6.716058 6.150585 0.000000 5.883357 5.721068 6.866798 3.440667 0.000000 2.897119 2.934458 3.235616 4.283958 4.802607 0.000000 3.146583 3.205500 2.936991 5.483951 6.300110 1.498168 0.000000 1.947945 4.245768 3.826381 2.939953 4.270721 1.424428 2.552686 0.000000 4.214546 1.953015 3.820793 4.763997 4.202446 1.418429 2.542903 2.423301 0.000000 3.723377 3.771203 1.960803 6.279151 7.180385 2.558794 1.416874 3.468205 3.452575 0.000000 3.704364 3.750537 4.252657 6.202173 7.089034 2.519060 1.419436 3.411297 3.395686 2.429780 0.000000 2.934765 4.775949 4.779955 1.940364 2.960355 2.490805 3.866710 1.422048 2.823649 4.764879 4.689149 0.000000 4.766138 2.885230 4.763444 4.249761 2.875181 2.475214 3.846302 2.818385 1.406465 4.739084 4.664402 2.458663 0.000000 4.250969 4.213204 5.170377 2.925502 1.948688 2.855538 4.353501 2.440745 2.429625 5.268732 5.186024 1.418355 1.409217 0.000000 4.643802 4.680627 2.907521 7.532300 8.567092 3.855027 2.469366 4.741868 4.720029 1.409855 2.823351 6.096571 6.064592 6.642191 0.000000 4.625316 4.660102 4.772034 7.465940 8.488356 3.824396 2.464206 4.696869 4.674755 2.811457 1.410062 6.034676 6.003300 6.573967 2.448708 0.000000 5.030662 5.062737 4.235524 8.054276 9.144496 4.344808 2.847044 5.242041 5.217471 2.435895 2.443109 6.633496 6.599036 7.199023 1.412924 1.413271 0.000000 3.863629 3.908957 5.105338 5.964613 6.741947 2.700087 2.168382 3.415231 3.405909 3.419813 1.095520 4.507018 4.488521 4.941521 3.918846 2.178934 3.438704 0.000000 5.857696 2.970137 5.482456 5.097991 2.947124 3.460652 4.717684 3.909982 2.175408 5.545181 5.471100 3.446299 1.091600 2.172904 6.823504 6.760559 7.349555 5.262501 0.000000 5.369696 5.401435 2.990067 8.244822 9.300109 4.731366 3.454655 5.558700 5.536585 2.174116 3.916984 6.872587 6.839809 7.413593 1.093675 3.443896 2.183906 5.012452 7.561418 0.000000 5.345391 5.373760 5.866768 8.142465 9.177063 4.691924 3.451798 5.495594 5.473023 3.906180 2.173434 6.780488 6.748639 7.310606 3.442286 1.094737 2.181045 2.508033 7.465803 4.352337 0.000000 5.962493 5.987952 5.078296 9.087167 10.239191 5.439940 3.942159 6.313537 6.286814 3.426382 3.439141 7.713465 7.676367 8.294002 2.171380 2.183580 1.095139 4.349558 8.399522 2.508622 2.521527 0.000000 0.2079579 0.1163866 0.0905750 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= 184 184 184 184 184 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 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= 5778 NPrTT= 27558 LenC2= 5533 LenP2D= 18823. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 185 RedAO= T EigKep= 4.94D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 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= 184 184 184 184 184 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -526.275889924761 -526.321372688221 -0.045482763460 -526.479152745025 -0.157780056804 -526.486191493752 -0.007038748727 -526.496097693665 -0.009906199913 -526.496665930874 -0.000568237209 -526.496795306742 -0.000129375868 -526.496802370184 -0.000007063442 -526.496803392483 -0.000001022299 -526.496803508371 -0.000000115887 -526.496803517861 -0.000000009490 -526.496803519988 -0.000000002127 -526.496803520231 -0.000000000243 -526.496803520232 -0.000000000002 -526.496803520234 -0.000000000002 -526.496803520 15 4.804756439858e+02 -3.105841018687e+03 1.144368186211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=151355439. IVT= 123489 IEndB= 123489 NGot= 402653184 MDV= 254515081 LenX= 254515081 LenY= 254480415 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= 17205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.03013788e-01 -2.09253741e-01 5.73812592e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.004020258 0.007806072 -0.000130106 -0.011203875 -0.012626070 0.000256696 0.010868975 -0.001287011 -0.017751827 0.006880921 0.009158244 -0.000241089 0.016938547 -0.001256791 -0.000456171 -0.002256508 -0.004843255 -0.002940025 -0.001026790 0.002104272 0.000561744 -0.000270123 0.003832692 0.000616118 0.014719334 0.001545415 0.000302390 -0.012418083 0.001042031 0.003022254 -0.007924081 0.000599447 0.011425133 0.014811835 0.015106168 -0.000469336 0.002409643 -0.012861439 0.000152640 -0.001956804 -0.009114792 -0.000044242 -0.010857167 0.000934419 -0.009037114 -0.004281582 0.000411953 0.011673088 -0.008902533 0.001043639 0.001792972 0.005973254 -0.000479726 0.001800889 0.001890235 -0.002101743 -0.000078529 -0.000715714 -0.000001552 -0.005494811 -0.002499574 0.000338435 0.005724215 -0.006159653 0.000649593 -0.000684890 0.017751827 0.006911705 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -526.507742675963 -526.507777993355 -0.000035317392 -526.507767051335 0.000010942020 -526.507784183921 -0.000017132586 -526.507784725581 -0.000000541660 -526.507784752188 -0.000000026608 -526.507784756575 -0.000000004386 -526.507784756896 -0.000000000322 -526.507784756946 -0.000000000049 -526.507784756939 0.000000000007 -526.507784756954 -0.000000000016 -526.507784757 11 4.795947149111e+02 -3.070656832957e+03 1.127305654516e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=151355439. IVT= 123489 IEndB= 123489 NGot= 402653184 MDV= 254515081 LenX= 254515081 LenY= 254480415 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= 17205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 5 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21633 0.79329 1.30590 0.98726 1.35659 0.44615 0.21244 0.53099 0.01005 0.01270 0.01729 1.21550 0.79189 1.23879 1.05846 1.35923 0.40464 0.27090 0.53727 0.01787 0.01560 0.01907 1.21452 0.78927 1.30290 1.35662 1.00221 0.46673 0.54134 0.23224 0.02177 0.02000 0.01136 1.21651 0.79267 1.20904 1.07871 1.35747 0.37896 0.28308 0.53781 0.00647 0.00141 0.01598 1.21612 0.79001 0.92156 1.36872 1.35941 0.16060 0.50979 0.54346 0.00623 0.01580 0.01681 1.17433 0.81381 0.75004 0.41606 0.91087 0.88712 0.80394 -0.04564 -0.36021 0.19868 1.17433 0.81383 0.74833 0.44705 0.88575 0.80807 0.91123 -0.10788 0.24135 -0.23172 1.17450 0.81380 0.73507 0.76728 0.89325 0.80207 0.82919 0.01551 0.02168 0.26883 1.17451 0.81381 0.74055 0.74651 0.88395 0.82193 0.82056 0.08882 -0.00417 0.27743 1.17453 0.81380 0.74223 0.74403 0.91388 0.81948 0.78542 0.08639 0.26531 0.00437 1.17441 0.81399 0.75544 0.54380 0.92560 0.75818 0.92077 0.04316 0.21774 0.13786 1.17445 0.81395 0.73330 0.71570 0.86687 0.83196 0.84584 -0.03163 -0.04474 0.25045 1.17436 0.81399 0.75568 0.49985 0.89692 0.94401 0.78492 -0.06416 0.14878 0.19921 1.17450 0.81396 0.74098 0.70232 0.78277 0.92101 0.82770 -0.00345 -0.03199 0.25712 1.17439 0.81406 0.75651 0.51953 0.90207 0.76829 0.94378 0.00712 0.21930 0.07915 1.17440 0.81416 0.75565 0.52311 0.91325 0.75754 0.93752 0.00618 0.23690 0.10747 1.17443 0.81415 0.75749 0.53518 0.94275 0.75124 0.90626 0.14846 0.23790 -0.04033 0.51346 0.23888 0.50767 0.20825 0.51186 0.23459 0.51456 0.24823 0.51430 0.24707 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 Br Br Br Br C C C C C C C C C C C C H H H H H 0.111016 0.070768 0.041019 0.121892 0.091484 0.451018 0.309667 -0.321183 -0.363888 -0.349436 -0.290948 -0.156140 -0.153556 -0.184926 -0.184206 -0.226179 -0.227521 0.247659 0.284083 0.253543 0.237206 0.238629 0.00000 -8.16440886e-01 -1.62377388e-01 6.35942319e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0752 -0.4127 1.6164 2.6626 -130.4396 -143.6158 -142.5159 -3.7637 -3.0103 0.0596 8.4175 -4.7587 -3.6588 -3.7637 -3.0103 0.0596 -252.7655 -26.5293 72.3932 -47.7291 -6.6887 25.4712 -79.6658 -8.2823 20.7312 -0.6718 -5717.0851 -2348.9249 -1069.6600 -198.8483 -118.1770 -122.7497 0.4548 -139.0685 7.3645 -1421.4843 -1210.4046 -629.0824 1.7271 -32.3919 -57.3482 0 -526.5077848 3.057E-9 1.241E-4 6.2581807,-3.537974,-2.7202067,-2.7982318,-2.2380549,0.0443412 C01 [X(C12H5Br5)] -0.8164409 -0.1623774 0.6359423 @ 0.000127261 0.000121804 -0.000020091 0.000012624 -0.000029720 0.000001065 -0.000030210 -0.000011275 -0.000021253 -0.000131075 -0.000049407 -0.000010891 0.000120224 -0.000056519 -0.000004995 -0.000556130 -0.000046304 0.000142696 0.000432266 -0.000090769 -0.000361355 0.000156044 -0.000097546 0.000002099 -0.000122923 0.000050774 -0.000020064 0.000067746 -0.000018983 0.000141966 0.000091844 -0.000005592 0.000154396 0.000135676 0.000228264 0.000007889 0.000126821 -0.000075154 0.000005958 -0.000211778 0.000007904 -0.000016851 0.000006071 -0.000006940 -0.000081186 0.000018394 -0.000009062 0.000003084 -0.000120813 0.000048079 -0.000019250 -0.000082614 0.000001783 0.000011444 0.000006988 0.000019075 -0.000003924 -0.000048692 0.000006029 0.000046599 -0.000027188 0.000012988 -0.000001298 0.000029464 0.000000572 0.000043963 543.6483999999999 AuxInfo=1/0/N:16,17,11,15,13,7,10,9,14,6,12,8,3,2,5,4,1/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:22BrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s3s7;s7;s4s8;s9;s5s12s13;s10;s11;s15s16;s11;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000154409 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H5Br5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 543.6483999999999 0 1 AuxInfo=1/0/N:16,17,11,15,13,7,10,9,14,6,12,8,3,2,5,4,1/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:22BrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s3s7;s7;s4s8;s9;s5s12s13;s10;s11;s15s16;s11;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22343.inp" -scrdir="/scratch/" chk=000154409-Freq.chk nprocshared=8 mem=21GB #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 000154409 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 79 79 79 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 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 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000578 0.000124 0.052331 0.015869 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.073846e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 937.2486552627 185 403 185 56 56 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 0 543.6483999999999 AuxInfo=1/0/N:16,17,11,15,13,7,10,9,14,6,12,8,3,2,5,4,1/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:22BrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s3s7;s7;s4s8;s9;s5s12s13;s10;s11;s15s16;s11;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.814951 0.000000 4.260789 4.305127 0.000000 3.409479 6.716058 6.150585 0.000000 5.883357 5.721068 6.866797 3.440667 0.000000 2.897120 2.934458 3.235616 4.283958 4.802607 0.000000 3.146583 3.205500 2.936991 5.483951 6.300109 1.498167 0.000000 1.947946 4.245768 3.826381 2.939953 4.270721 1.424428 2.552686 0.000000 4.214546 1.953015 3.820793 4.763998 4.202447 1.418429 2.542903 2.423301 0.000000 3.723378 3.771203 1.960803 6.279151 7.180385 2.558793 1.416874 3.468204 3.452575 0.000000 3.704365 3.750537 4.252657 6.202173 7.089034 2.519060 1.419436 3.411297 3.395686 2.429779 0.000000 2.934764 4.775950 4.779955 1.940364 2.960355 2.490805 3.866709 1.422048 2.823649 4.764879 4.689148 0.000000 4.766139 2.885230 4.763444 4.249761 2.875181 2.475215 3.846302 2.818385 1.406465 4.739084 4.664402 2.458664 0.000000 4.250969 4.213204 5.170377 2.925501 1.948688 2.855538 4.353501 2.440744 2.429626 5.268732 5.186024 1.418355 1.409218 0.000000 4.643803 4.680628 2.907521 7.532300 8.567092 3.855027 2.469367 4.741868 4.720030 1.409855 2.823352 6.096572 6.064593 6.642191 0.000000 4.625317 4.660102 4.772034 7.465941 8.488356 3.824396 2.464207 4.696869 4.674755 2.811457 1.410062 6.034676 6.003300 6.573967 2.448708 0.000000 5.030662 5.062737 4.235525 8.054275 9.144495 4.344807 2.847044 5.242041 5.217471 2.435895 2.443108 6.633495 6.599036 7.199022 1.412924 1.413270 0.000000 3.863629 3.908957 5.105338 5.964613 6.741947 2.700087 2.168381 3.415231 3.405909 3.419813 1.095520 4.507018 4.488521 4.941521 3.918846 2.178934 3.438703 0.000000 5.857696 2.970136 5.482456 5.097992 2.947125 3.460653 4.717683 3.909982 2.175408 5.545181 5.471100 3.446299 1.091600 2.172905 6.823505 6.760559 7.349554 5.262501 0.000000 5.369696 5.401435 2.990067 8.244822 9.300109 4.731366 3.454655 5.558700 5.536585 2.174116 3.916984 6.872587 6.839809 7.413593 1.093675 3.443896 2.183907 5.012452 7.561417 0.000000 5.345391 5.373761 5.866769 8.142464 9.177063 4.691924 3.451799 5.495594 5.473023 3.906180 2.173434 6.780487 6.748639 7.310606 3.442286 1.094737 2.181045 2.508033 7.465803 4.352337 0.000000 5.962494 5.987952 5.078296 9.087166 10.239190 5.439939 3.942159 6.313537 6.286814 3.426381 3.439140 7.713464 7.676366 8.294001 2.171380 2.183580 1.095139 4.349557 8.399521 2.508622 2.521528 0.000000 C12H5Br5 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 0 543.6483999999999 AuxInfo=1/0/N:16,17,11,15,13,7,10,9,14,6,12,8,3,2,5,4,1/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:22BrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s3s7;s7;s4s8;s9;s5s12s13;s10;s11;s15s16;s11;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.2079578 0.1163866 0.0905750 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= 5778 NPrTT= 27558 LenC2= 5533 LenP2D= 18823. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 185 RedAO= T EigKep= 4.94D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 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= 184 184 184 184 184 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -526.316898545149 -526.355482149048 -0.038583603899 -526.490684651184 -0.135202502135 -526.498548658921 -0.007864007737 -526.507392883017 -0.008844224097 -526.507656977801 -0.000264094783 -526.507722074478 -0.000065096678 -526.507726705488 -0.000004631010 -526.507727776876 -0.000001071388 -526.507727889189 -0.000000112313 -526.507727903508 -0.000000014319 -526.507727905336 -0.000000001828 -526.507727905654 -0.000000000318 -526.507727905677 -0.000000000023 -526.507727905685 -0.000000000009 -526.507727906 15 4.795948687472e+02 -3.070656943739e+03 1.127305691823e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=151356101. IVT= 124151 IEndB= 124151 NGot= 2818572288 MDV= 2670433523 LenX= 2670433523 LenY= 2670398857 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= 17205 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= 2818571879 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=151238860. 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= 17205 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= 1.05D-14 1.45D-09 XBig12= 5.23D+02 8.50D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.45D-09 XBig12= 7.76D+01 1.36D+00. 66 vectors produced by pass 2 Test12= 1.05D-14 1.45D-09 XBig12= 9.90D-01 1.39D-01. 66 vectors produced by pass 3 Test12= 1.05D-14 1.45D-09 XBig12= 2.15D-03 6.76D-03. 63 vectors produced by pass 4 Test12= 1.05D-14 1.45D-09 XBig12= 6.73D-07 7.44D-05. 19 vectors produced by pass 5 Test12= 1.05D-14 1.45D-09 XBig12= 1.47D-10 1.33D-06. 3 vectors produced by pass 6 Test12= 1.05D-14 1.45D-09 XBig12= 2.59D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 349 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.938 2.761 204.522 25.148 4.537 151.791 482.044 1.628 375.130 49.581 9.034 282.004 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1195.200S Fri Sep 1 04:22:20 2017 -10.00017 -9.99947 -9.99898 -9.99327 -9.97679 -9.96842 -9.95249 -9.95141 -9.93212 -9.93157 -9.93077 -9.92722 -0.85543 -0.81806 -0.79699 -0.79144 -0.76510 -0.75756 -0.74761 -0.72609 -0.68892 -0.68424 -0.67259 -0.59266 -0.57397 -0.56586 -0.54690 -0.49404 -0.47920 -0.46296 -0.43868 -0.42808 -0.41859 -0.40520 -0.40251 -0.39316 -0.38910 -0.36689 -0.36254 -0.34918 -0.33314 -0.33169 -0.32544 -0.31594 -0.29200 -0.28870 -0.28012 -0.27611 -0.27166 -0.26616 -0.26123 -0.25362 -0.24119 -0.23930 -0.23203 -0.22871 -0.10602 -0.08258 -0.08033 -0.06640 -0.06326 -0.05930 -0.05350 -0.04622 -0.02800 0.01464 0.02428 0.03049 0.03545 0.03784 0.04412 0.04589 0.04922 0.05630 0.06316 0.06824 0.07165 0.07280 0.07578 0.08421 0.08671 0.09226 0.11209 0.12438 0.13056 0.14916 0.15791 0.16429 0.18331 0.20128 0.20456 0.22005 0.22396 0.23300 0.24640 0.25678 0.28579 0.29345 0.30711 0.31457 0.31976 0.32500 0.33552 0.33713 0.33976 0.34922 0.34995 0.35480 0.35573 0.35849 0.36200 0.36309 0.37158 0.37462 0.37904 0.38173 0.38646 0.38950 0.39636 0.40244 0.40969 0.41732 0.42282 0.42977 0.43383 0.44470 0.45341 0.45556 0.46504 0.47268 0.48223 0.49475 0.50119 0.50376 0.51563 0.52157 0.54161 0.54234 0.55942 0.56866 0.57323 0.59701 0.60751 0.63352 0.67553 0.71873 0.72619 0.74357 0.76228 0.78491 0.83528 0.86450 0.90357 0.90897 0.91696 0.94605 0.96675 0.99621 1.02988 1.05374 1.07064 1.09613 1.15025 1.18276 1.19275 1.26353 1.30179 1.45539 6.55780 7.83338 8.15205 8.56317 9.17862 22.22781 22.39803 22.50193 22.53025 22.54529 22.57541 22.63318 22.63930 22.64443 22.65680 22.75969 22.77655 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 Br Br Br Br C C C C C C C C C C C C H H H H H 0.110844 0.070802 0.041000 0.121917 0.091520 0.450964 0.309545 -0.321092 -0.363923 -0.349239 -0.290991 -0.156001 -0.153529 -0.185059 -0.184281 -0.226134 -0.227521 0.247681 0.284084 0.253582 0.237192 0.238638 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 Br Br Br Br Br C C C C C C C C C C C C 0.110844 0.070802 0.041000 0.121917 0.091520 0.450964 0.309545 -0.321092 -0.363923 -0.349239 -0.043310 -0.156001 0.130555 -0.185059 0.069301 0.011058 0.011116 0.00000 -7.61002322e-01 5.82570898e-02 -7.17835625e-01 2.80938179e+02 2.76115504e+00 2.04522202e+02 2.51475870e+01 4.53688934e+00 1.51790648e+02 -4.9709 -4.0604 -0.0003 -0.0003 -0.0003 1.9795 21.4137 24.8798 41.2510 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 21.3955 24.8669 41.2500 53.2042 65.2507 114.1081 122.5882 127.3472 133.3354 140.7029 176.8815 204.1205 221.9899 240.4034 258.2170 284.8695 306.7144 413.6291 420.0343 444.8073 467.1245 492.5530 518.9462 585.4823 613.1390 635.4963 674.4242 722.7903 731.0320 733.6517 761.8370 792.0731 866.2745 871.4767 949.9800 976.3622 989.9325 1012.1011 1039.6308 1088.8072 1121.2346 1146.5773 1174.2734 1237.8892 1260.9145 1296.6862 1317.5599 1357.1559 1388.1991 1417.9397 1464.8463 1505.9869 1548.2438 1567.4231 1600.8172 3136.0889 3146.2322 3162.8278 3175.7072 3187.8591 20.2923 21.5951 65.2370 6.8041 40.4534 19.0128 8.5428 7.7945 11.9496 55.6396 9.8813 54.2630 70.5608 7.7142 5.6944 8.6734 10.6668 5.2410 8.3030 5.7612 4.9726 7.7108 4.6583 4.6045 9.6806 6.9220 8.3229 9.3909 3.7925 8.0619 1.3222 7.9953 1.3675 1.4052 1.3793 8.9210 1.3340 7.2129 2.6310 3.8666 1.6957 2.0552 1.0555 2.3959 1.8573 3.6760 10.0751 8.5397 2.8039 2.2301 3.0410 9.6538 9.4838 6.1120 7.1634 1.0861 1.0907 1.0952 1.1001 1.0932 0.0055 0.0079 0.0654 0.0113 0.1015 0.1459 0.0756 0.0745 0.1252 0.6490 0.1821 1.3321 2.0487 0.2627 0.2237 0.4147 0.5912 0.5283 0.8631 0.6716 0.6393 1.1022 0.7391 0.9299 2.1442 1.6471 2.2304 2.8906 1.1941 2.5566 0.4522 2.9554 0.6046 0.6288 0.7334 5.0106 0.7702 4.3532 1.6754 2.7007 1.2560 1.5919 0.8575 2.1631 1.7399 3.6416 10.3048 9.2673 3.1835 2.6418 3.8446 12.9001 13.3940 8.8473 10.8156 6.2935 6.3610 6.4551 6.5369 6.5456 0.0773 0.1279 0.0051 0.6674 0.1524 0.0702 0.0603 0.3430 0.0206 0.0997 0.6451 0.0321 0.0085 0.9159 0.4816 0.9682 4.4840 1.4914 1.3523 14.5205 2.9596 23.0144 5.5049 17.0405 1.2325 3.6307 27.8739 41.4007 3.3662 3.2892 62.6759 9.3456 0.3813 13.7715 0.1043 30.1083 0.0272 38.1638 14.3383 2.0768 2.6036 50.4486 0.3099 17.7227 24.2582 94.5126 1.0281 3.1142 112.6614 40.0948 8.4934 31.6062 43.9719 11.4855 2.5058 0.5464 9.6572 11.7504 15.3444 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