Gaussian 09 GINC-KIMIK2033 CBGUSER 000219573 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 315.76489999999995 0 1 AuxInfo=1/0/N:6,7,8,9,5,2,3,1,4/E:(1,2)(6,7)/CRV:3.3,9.1/rA:16BrBrBrO1CCCC3CHHHHHHH/rB:;;;s1;s5;s5;s4s5;s2s3s8;s6;s6;s6;s7;s7;s7;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5200.inp" -scrdir="/scratch/" chk=000219573.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219573 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 79 79 16 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 9 5 9 9 8 6 7 8 10 11 12 13 14 15 9 16 2.007 1.9347 1.9441 1.1996 1.5143 1.5149 1.5458 1.101 1.0986 1.1017 1.0981 1.1024 1.1012 1.5301 1.1156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 6 6 7 5 5 5 10 10 11 5 5 5 13 13 14 4 4 5 2 2 2 3 3 8 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 6 7 8 7 8 8 10 11 12 11 12 12 13 14 15 14 15 15 5 9 9 3 8 16 8 16 16 109.148 108.2549 103.9323 112.6398 111.818 110.6142 111.4993 113.7182 111.1759 106.3224 106.7443 106.9773 112.3293 112.1533 111.1836 107.2479 107.5242 106.0619 122.2351 122.3584 115.4047 111.3149 110.1247 106.7478 107.5503 107.0622 114.0515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 6 6 7 7 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 4 9 4 9 4 9 2 3 16 2 3 16 66.4081 -53.7895 -174.6017 -53.863 -174.0606 65.1271 -179.164 60.6384 -60.1738 -60.5192 60.3658 178.9313 60.2646 -178.8503 -60.2849 -173.7823 -52.8973 65.6682 -116.5204 63.9563 125.8767 -53.6466 -0.5355 179.9412 46.7955 -74.6655 166.7702 -133.6818 104.8571 -13.7071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 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= 2145 NPrTT= 9895 LenC2= 2130 LenP2D= 7828. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 107 RedAO= T EigKep= 3.51D-03 NBF= 107 NBsUse= 107 1.00D-06 EigRej= -1.00D+00 NBFU= 107 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00512 0.00573 0.00870 0.02620 0.03477 0.05510 0.05581 0.05863 0.05936 0.06027 0.07344 0.08969 0.10037 0.12668 0.14634 0.15351 0.15946 0.16011 0.16021 0.16036 0.16146 0.16483 0.17746 0.19542 0.20632 0.22410 0.23730 0.24280 0.25331 0.27758 0.29557 0.30688 0.31620 0.32193 0.33458 0.33526 0.33564 0.33598 0.33911 0.34685 0.90332 RFO step: Lambda=-5.21251836D-08. 1 2 0.00077644 0.00000032 0.00000069 0.00000062 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 3.95793 3.76010 3.83502 2.36282 2.90436 2.89165 2.92994 2.08411 2.08162 2.09191 2.08315 2.07942 2.09092 2.91680 2.07329 1.87019 1.87167 1.78450 1.97338 2.00020 1.94734 1.91136 1.97864 1.90432 1.88907 1.89247 1.88611 1.92299 1.94766 1.90358 1.90922 1.90005 1.87928 2.11463 2.12877 2.03972 1.94922 1.94701 1.86238 1.87078 1.84478 1.98844 1.09404 -1.01750 -3.12026 -0.96441 -3.07594 1.10449 3.06054 0.94901 -1.15375 -1.08294 1.04158 3.11563 0.97464 3.09917 -1.10997 -3.02359 -0.89907 1.17498 -1.99766 1.15622 2.26877 -0.86053 -0.00232 -3.13162 0.75937 -1.37948 2.86937 -2.39462 1.74971 -0.28462 -0.00001 -0.00002 0.00000 -0.00006 0.00001 0.00003 0.00006 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00004 0.00000 0.00002 -0.00001 -0.00006 0.00021 0.00003 0.00001 0.00003 0.00003 0.00000 0.00003 0.00018 -0.00004 0.00008 0.00003 0.00000 -0.00003 0.00009 -0.00016 -0.00004 0.00005 -0.00001 -0.00001 0.00002 0.00000 -0.00005 -0.00001 -0.00007 0.00004 0.00006 0.00005 0.00006 0.00006 -0.00012 -0.00012 -0.00012 0.00005 -0.00004 0.00010 0.00014 0.00023 0.00024 0.00021 0.00016 0.00017 0.00015 0.00032 0.00033 0.00031 -0.00003 -0.00003 -0.00002 0.00007 0.00007 0.00007 0.00003 0.00003 0.00004 -0.00015 -0.00019 -0.00028 -0.00032 -0.00019 -0.00023 -0.00003 0.00022 0.00005 0.00001 0.00027 0.00009 -0.00010 -0.00001 0.00006 -0.00011 -0.00002 0.00018 0.00013 -0.00003 -0.00005 -0.00006 -0.00005 -0.00004 -0.00002 -0.00007 0.00003 0.00000 -0.00007 -0.00030 0.00013 0.00021 -0.00004 -0.00004 -0.00006 -0.00003 0.00007 0.00002 0.00004 0.00001 -0.00011 -0.00011 0.00011 -0.00005 0.00014 -0.00006 0.00002 0.00004 -0.00001 0.00012 -0.00007 0.00003 -0.00003 -0.00005 0.00051 0.00050 0.00051 0.00053 0.00051 0.00052 0.00026 0.00024 0.00025 0.00046 0.00054 0.00058 0.00049 0.00057 0.00061 0.00088 0.00095 0.00100 -0.00001 0.00018 0.00008 0.00027 -0.00027 -0.00008 0.00102 0.00094 0.00098 0.00083 0.00075 0.00079 -0.00008 -0.00005 0.00006 -0.00009 -0.00004 0.00012 0.00034 0.00000 -0.00004 -0.00003 -0.00002 -0.00004 0.00001 0.00010 -0.00001 0.00008 -0.00005 -0.00030 0.00011 0.00030 -0.00019 -0.00008 -0.00002 -0.00004 0.00005 0.00004 0.00004 -0.00004 -0.00013 -0.00017 0.00015 0.00001 0.00019 -0.00001 0.00008 -0.00008 -0.00013 0.00001 -0.00002 -0.00001 0.00007 0.00009 0.00074 0.00073 0.00072 0.00069 0.00068 0.00067 0.00058 0.00057 0.00056 0.00043 0.00051 0.00056 0.00056 0.00063 0.00068 0.00091 0.00098 0.00103 -0.00016 -0.00001 -0.00020 -0.00006 -0.00046 -0.00031 0.00099 0.00116 0.00103 0.00084 0.00101 0.00088 3.95785 3.76005 3.83508 2.36273 2.90432 2.89178 2.93029 2.08411 2.08158 2.09188 2.08313 2.07938 2.09093 2.91691 2.07328 1.87027 1.87162 1.78420 1.97349 2.00051 1.94714 1.91129 1.97862 1.90428 1.88912 1.89251 1.88615 1.92295 1.94754 1.90340 1.90937 1.90005 1.87947 2.11462 2.12885 2.03964 1.94909 1.94701 1.86236 1.87077 1.84485 1.98853 1.09478 -1.01676 -3.11954 -0.96372 -3.07526 1.10515 3.06112 0.94958 -1.15319 -1.08251 1.04209 3.11619 0.97520 3.09980 -1.10929 -3.02268 -0.89808 1.17602 -1.99782 1.15621 2.26857 -0.86059 -0.00277 -3.13193 0.76037 -1.37832 2.87040 -2.39377 1.75072 -0.28374 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000017 0.002670 0.000776 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.034111e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 5 5 5 6 6 6 7 7 7 8 9 5 9 9 8 6 7 8 10 11 12 13 14 15 9 16 2.0944 1.9898 2.0294 1.2504 1.5369 1.5302 1.5505 1.1029 1.1015 1.107 1.1024 1.1004 1.1065 1.5435 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 6 6 7 5 5 5 10 10 11 5 5 5 13 13 14 4 4 5 2 2 2 3 3 8 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 6 7 8 7 8 8 10 11 12 11 12 12 13 14 15 14 15 15 5 9 9 3 8 16 8 16 16 107.1542 107.2387 102.2445 113.0663 114.6033 111.5741 109.513 113.3675 109.1094 108.2357 108.4303 108.0664 110.1793 111.5929 109.0669 109.3902 108.8646 107.6747 121.1593 121.9695 116.8673 111.6821 111.5554 106.7067 107.1881 105.6982 113.9292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 6 6 7 7 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 4 9 4 9 4 9 2 3 16 2 3 62.6837 -58.2984 -178.7775 -55.2565 -176.2385 63.2823 175.3563 54.3742 -66.1049 -62.0481 59.6784 178.5126 55.8427 177.5692 -63.5966 -173.2392 -51.5127 67.3216 -114.4575 66.2466 129.991 -49.3048 -0.1327 -179.4286 43.5089 -79.0387 164.4027 -137.2013 100.2511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 315.76489999999995 AuxInfo=1/0/N:6,7,8,9,5,2,3,1,4/E:(1,2)(6,7)/CRV:3.3,9.1/rA:16BrBrBrO1CCCC3CHHHHHHH/rB:;;;s1;s5;s5;s4s5;s2s3s8;s6;s6;s6;s7;s7;s7;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 4.169413 0.000000 4.960116 3.202601 0.000000 3.702985 3.139998 3.328347 0.000000 2.006993 4.114215 3.799792 2.409687 0.000000 2.883593 4.884897 3.615715 3.497443 1.514349 0.000000 2.868382 5.213318 4.965557 2.748737 1.514874 2.520758 0.000000 2.812725 2.849803 2.813318 1.199583 1.545784 2.534306 2.516578 0.000000 3.248446 1.934671 1.944070 2.396904 2.600045 3.037883 3.914551 1.530145 0.000000 3.118675 5.858776 4.679208 4.409885 2.174317 1.101031 2.751352 3.501522 4.068821 0.000000 3.031371 4.595026 3.234445 3.954933 2.199702 1.098639 3.494649 2.839087 2.748936 1.760453 0.000000 3.890508 5.254039 3.379661 3.524755 2.170758 1.101660 2.833561 2.798653 3.358196 1.767720 1.768467 0.000000 3.052287 6.112990 5.825511 3.837964 2.182811 2.811072 1.098095 3.489844 4.764410 2.590986 3.803463 3.237037 0.000000 3.049677 5.113332 5.444091 2.633610 2.183926 3.488122 1.102381 2.734611 4.192447 3.783820 4.357196 3.832609 1.771697 0.000000 3.880679 5.631209 4.902381 2.789182 2.170973 2.795299 1.101207 2.821419 4.249589 3.093388 3.834678 2.662267 1.773890 1.760579 0.000000 2.842207 2.496306 2.509347 3.312859 2.689870 2.841037 4.173894 2.231029 1.115644 3.726533 2.241081 3.419700 4.824497 4.570891 4.673173 0.000000 0.7308870 0.3802677 0.2985628 -9.91056 -1.03072 -0.82595 -0.80367 -0.75214 -0.71734 -0.66841 -0.65246 -0.57935 -0.50195 -0.47452 -0.45275 -0.43528 -0.41633 -0.40587 -0.39253 -0.37267 -0.36529 -0.35705 -0.33888 -0.33324 -0.28852 -0.27411 -0.27317 -0.26568 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0.10072 -0.97325 -0.39302 -0.16639 0.78562 -1.00697 1.44025 -0.37706 1.21220 -1.60471 -0.46817 -0.97854 0.66688 0.29647 -0.03231 -0.32268 0.34824 -0.05445 -0.01782 -0.06097 0.08439 -0.12209 0.03455 0.00000 -0.00010 -0.00016 -0.00022 -0.00017 -0.00030 0.00225 0.01030 0.02652 -0.00065 -0.03003 0.07444 -0.06414 0.06148 0.03070 0.07660 -0.06622 -0.02244 0.08557 0.05880 -0.01197 0.02400 0.06632 0.03055 0.23126 -0.06577 0.00384 0.01020 -0.00519 0.00987 -0.00783 0.00339 0.00020 0.00431 -0.01423 -0.02374 0.01641 -0.00851 -0.00431 0.01481 0.01964 0.01161 0.01221 0.01108 -0.00435 0.01003 -0.00258 0.00462 0.03356 -0.08931 0.06207 0.07641 -0.01889 -0.05627 0.01795 0.08027 -0.02037 -0.01869 -0.05753 0.00209 0.00453 0.06801 0.04427 0.10097 -0.02307 -0.06167 -0.01096 -0.04256 -0.00270 -0.00244 0.00713 0.00317 0.00507 -0.01218 0.07478 -0.03531 0.08398 -0.00976 -0.02692 0.04235 0.02029 0.07939 -0.08950 -0.07111 -0.13192 0.07572 0.13345 0.27362 -0.12549 0.22801 -0.00435 -1.10056 0.45532 -0.23953 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0.01495 0.00001 -0.00010 -0.00015 -0.00023 -0.00018 -0.00036 0.00181 0.01044 0.02638 -0.00153 -0.04134 0.07455 -0.05637 0.07149 0.04166 0.07760 0.04772 -0.03647 -0.07960 0.00643 -0.10342 -0.13053 -0.05981 0.06894 -0.03830 0.15979 -0.01299 -0.04365 -0.00551 -0.04326 0.02815 -0.00154 0.01215 -0.01897 0.01275 0.05757 -0.02424 0.01307 -0.00774 -0.00098 0.00015 0.01393 0.00892 -0.02598 0.01217 -0.02362 0.00528 0.02407 0.03943 0.04953 0.02429 -0.00774 0.03926 0.14795 0.00581 -0.00343 -0.04868 -0.06723 0.04014 -0.05721 0.04032 0.03155 0.02998 -0.02440 0.02999 0.00418 -0.00366 -0.01027 0.01461 -0.00379 0.01620 0.01191 -0.02485 -0.02522 0.03582 -0.04306 0.05176 -0.05254 0.05072 -0.04105 0.07851 0.04286 -0.13049 -0.11475 0.09639 0.12693 -0.00779 0.18898 -0.09671 0.50642 0.73304 0.58225 -0.35086 -0.72175 -0.17721 0.21397 -0.57388 0.00122 0.11118 -0.00188 0.08039 0.01516 0.01382 0.00729 -0.00393 0.00498 -0.00064 -0.00020 0.00014 0.00018 -0.00015 -0.00015 0.00409 0.00246 -0.00395 -0.00324 -0.00033 -0.00038 0.01041 -0.00655 0.02621 0.01800 0.03861 0.02778 -0.02290 -0.04959 0.01116 -0.05116 -0.07691 -0.03421 0.05703 -0.02643 0.13684 0.00610 -0.05676 -0.00470 -0.04449 0.04090 -0.00655 0.02908 -0.02310 0.02385 0.13366 -0.12336 -0.08704 -0.16765 0.01276 0.17280 -0.05146 0.03444 -0.29464 -0.03454 0.00783 -0.01499 0.68472 0.19650 -0.05330 0.58463 -0.33333 0.42711 2.06986 0.92724 0.23935 0.28037 -0.45738 0.51104 -0.41396 0.20469 -0.20548 -0.24063 0.06084 0.30445 0.11789 0.15514 -0.28343 -0.17223 -0.14274 -0.09277 -0.21875 0.32060 -0.27017 0.14427 -0.21458 0.60696 -0.17599 0.53427 0.75673 -0.03252 0.10563 -0.10594 -0.26584 -0.34704 -0.80471 -0.61345 0.01450 1.11039 -1.13231 -1.20176 -1.01627 0.77323 1.42162 0.61765 0.08929 0.06269 0.25313 -0.34723 0.04027 -0.47651 -0.02931 -0.07471 -0.03468 0.07785 -0.12818 0.01264 -0.00002 -0.00015 -0.00023 -0.00026 -0.00001 -0.00017 0.00431 0.05840 -0.01480 0.00501 -0.00348 -0.06690 -0.04612 0.08408 -0.18258 0.06953 -0.02374 -0.03684 -0.05971 -0.11758 0.07039 0.01509 0.02675 0.03825 0.02485 0.01675 0.04435 0.02400 0.06562 0.01723 0.08396 0.03005 0.05498 0.01151 -0.02824 0.00896 -0.02591 -0.05653 0.00321 -0.01346 0.02558 0.01897 0.00451 -0.04099 0.01429 -0.01010 0.00314 0.02375 -0.08699 0.00576 -0.11988 -0.01117 -0.04069 0.02682 -0.00433 0.08590 -0.05219 0.07046 -0.06311 -0.03812 -0.03248 0.00857 0.07859 -0.01573 0.12913 -0.04439 -0.01319 -0.03584 0.00462 -0.01605 -0.03017 0.03614 -0.00514 0.03607 -0.03373 0.03740 -0.05601 0.03282 -0.06965 0.01330 -0.05556 0.12600 -0.09206 -0.02454 0.01622 -0.00857 0.08262 0.32794 0.39102 0.58077 -0.15751 0.23278 0.43732 -0.18529 1.00450 -0.62677 0.14872 0.07595 0.09903 -0.00823 0.05457 0.01696 0.00220 0.00886 -0.00813 -0.00257 0.00232 0.00005 -0.00100 0.00350 0.00142 -0.00002 0.00071 -0.00671 -0.02291 0.00397 0.00082 0.00132 -0.00667 0.00605 0.02188 -0.02955 0.00942 -0.01070 -0.00717 -0.01801 -0.06709 0.01153 0.01180 0.02164 0.04118 0.01117 0.00727 0.10907 0.07911 0.13866 0.06998 0.12029 0.06325 0.07150 0.04486 -0.00864 -0.01940 -0.11580 -0.54628 -0.05025 -0.24246 0.18213 0.12675 -0.04785 -0.26411 0.08661 0.00406 0.05854 0.53132 -1.20189 -0.37981 -0.91842 -0.16883 -0.58461 0.61896 -0.57505 0.67550 -1.10792 0.19347 -1.36164 -0.32974 -0.21087 -0.02603 1.09174 -0.19739 1.48560 -0.03365 0.91940 -0.05243 0.57195 -0.13996 -0.43011 0.03818 0.29912 -0.23142 -0.67028 0.23822 -0.22992 0.16598 -0.24709 0.54622 0.00689 -0.63724 -0.25234 0.59058 -0.08206 -0.12249 -0.89150 0.59489 -1.51909 -1.66648 0.68087 -0.61786 -1.15637 0.57385 -2.02260 1.22543 -0.09461 0.08765 -0.20062 0.19115 -0.32955 -0.07725 0.00432 -0.16511 0.04006 0.03633 0.01533 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21582 0.77164 1.34426 0.99267 1.31324 0.52613 0.21674 0.49326 0.03061 0.02102 0.03173 1.21692 0.77244 1.17622 1.14649 1.32664 0.36096 0.31748 0.46990 0.01898 0.02391 0.02005 1.21722 0.76869 1.27068 1.00897 1.37123 0.44435 0.20601 0.51458 0.02294 0.02106 0.02447 1.13249 0.85913 0.98150 0.84355 1.34275 0.94954 1.10340 0.38914 0.30574 0.17403 1.17456 0.81386 0.72919 0.69124 0.88422 0.73238 0.89376 0.12740 0.09728 0.11757 1.17420 0.81428 0.72573 0.68824 0.94512 0.89471 0.89011 0.22201 0.14255 0.15695 1.17420 0.81430 0.72534 0.68583 0.89349 0.93854 0.89718 0.16934 0.22037 0.14053 1.17461 0.81383 0.79238 0.27472 0.91248 0.68871 0.87419 -0.06338 0.17774 -0.02449 1.17456 0.81388 0.71670 0.98470 0.81618 0.76618 0.95484 0.19262 0.18445 0.31269 0.50802 0.23617 0.51193 0.23917 0.50696 0.24427 0.50955 0.24515 0.50638 0.22859 0.50705 0.25302 0.49817 0.13498 -2.3334 1.3690 -1.9336 3.3253 -81.7022 -81.2759 -84.4284 -3.7280 -1.9239 -1.5282 0.7666 1.1929 -1.9596 -3.7280 -1.9239 -1.5282 -78.1056 44.1994 37.8788 -17.9791 17.6276 20.1728 -27.2598 11.4980 15.3355 -1.0222 -1728.4749 -829.8829 -486.7852 -75.5972 22.8379 -44.6109 20.7963 8.4382 17.2353 -413.8746 -370.4869 -220.7022 -7.2749 9.2370 -22.5303 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.76489999999995 AuxInfo=1/0/N:6,7,8,9,5,2,3,1,4/E:(1,2)(6,7)/CRV:3.3,9.1/rA:16BrBrBrO1CCCC3CHHHHHHH/rB:;;;s1;s5;s5;s4s5;s2s3s8;s6;s6;s6;s7;s7;s7;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 4.319078 0.000000 5.085758 3.325862 0.000000 3.758423 3.213395 3.459944 0.000000 2.094446 4.236252 3.835884 2.444067 0.000000 2.940694 5.024225 3.667599 3.615175 1.536921 0.000000 2.937310 5.349350 5.017925 2.782564 1.530198 2.558609 0.000000 2.857980 2.932280 2.890016 1.250352 1.550460 2.598122 2.547586 0.000000 3.326085 1.989757 2.029404 2.447336 2.636168 3.111155 3.967247 1.543505 0.000000 3.089026 5.964018 4.741105 4.498627 2.170431 1.102864 2.769245 3.534921 4.117081 0.000000 3.101125 4.695338 3.245753 4.037673 2.217768 1.101544 3.530982 2.865311 2.788547 1.786065 0.000000 3.952274 5.427466 3.465673 3.675158 2.168296 1.106990 2.827763 2.891873 3.471801 1.792676 1.787496 0.000000 3.088445 6.238952 5.842616 3.871408 2.172662 2.782163 1.102354 3.502242 4.793684 2.536080 3.791661 3.157144 0.000000 3.084490 5.240130 5.507173 2.634750 2.188984 3.517854 1.100381 2.750615 4.230847 3.777079 4.381208 3.837851 1.797626 0.000000 3.948336 5.735308 4.910072 2.822767 2.161473 2.827908 1.106469 2.840789 4.276516 3.146219 3.851151 2.646680 1.796722 1.781694 0.000000 2.930959 2.533370 2.554811 3.347417 2.736426 2.908119 4.232422 2.227073 1.097136 3.770169 2.292917 3.516281 4.858648 4.608588 4.702898 0.000000 0.6861954 0.3629068 0.2826171 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= 107 107 107 107 107 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2145 NPrTT= 9895 LenC2= 2129 LenP2D= 7785. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 107 RedAO= T EigKep= 3.76D-03 NBF= 107 NBsUse= 107 1.00D-06 EigRej= -1.00D+00 NBFU= 107 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= 107 107 107 107 107 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -309.514379368395 -309.439842876439 0.074536491956 -309.650629570741 -0.210786694302 -309.691452467440 -0.040822896698 -309.706480870815 -0.015028403375 -309.708835236177 -0.002354365362 -309.708868646477 -0.000033410300 -309.708873484231 -0.000004837754 -309.708874572223 -0.000001087993 -309.708874618648 -0.000000046425 -309.708874623638 -0.000000004990 -309.708874623814 -0.000000000176 -309.708874623824 -0.000000000010 -309.708874623822 0.000000000002 -309.708874624 14 2.821190414867e+02 -1.487149992491e+03 5.047944717404e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17681467. IVT= 54213 IEndB= 54213 NGot= 939524096 MDV= 922774353 LenX= 922774353 LenY= 922762463 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= 5778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.18048730e-01 5.38611886e-01 -7.60721624e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 8 6 6 6 6 6 1 1 1 1 1 1 1 -0.003742041 -0.017000093 -0.006856973 0.014876091 -0.017926009 0.007383253 0.011167841 0.024573578 -0.006102169 0.012285752 0.012342635 0.075370785 0.001768346 0.010844271 0.008214792 -0.003805996 0.008188417 -0.015213610 -0.008670299 -0.001835818 0.013154258 -0.017164667 -0.012139432 -0.065135282 -0.012454248 -0.012082901 -0.018968050 -0.002954891 -0.002480756 0.001322924 0.002771151 -0.001125730 -0.001255959 0.001218272 0.002138861 0.003723751 -0.001726788 -0.000549198 -0.004783418 0.001851870 -0.000901378 -0.000885423 0.002661953 0.003738304 -0.000984880 0.001917653 0.004215250 0.011016000 0.075370785 0.017101656 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -309.718961979842 -309.718970746283 -0.000008766441 -309.718966523505 0.000004222778 -309.718971646548 -0.000005123043 -309.718971775741 -0.000000129193 -309.718971781554 -0.000000005812 -309.718971782069 -0.000000000515 -309.718971782075 -0.000000000007 -309.718971782074 0.000000000001 -309.718971782 9 2.816481025484e+02 -1.471640879600e+03 4.973689293052e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17680593. IVT= 54213 IEndB= 54213 NGot= 939524096 MDV= 922774353 LenX= 922774353 LenY= 922762463 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= 5778 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 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 -18.801639 -10.039834 -10.028393 -10.008150 -9.928906 -9.916234 -1.001766 -0.810469 -0.791009 -0.747176 -0.715733 -0.671360 -0.654984 -0.582807 -0.500506 -0.468819 -0.446371 -0.430154 -0.411422 -0.401637 -0.389062 -0.375978 -0.359017 -0.355447 -0.343607 -0.326450 -0.285494 -0.273076 -0.271132 -0.265671 -0.261390 -0.259079 -0.242078 -0.140030 -0.103140 -0.080458 -0.023498 0.016328 0.021576 0.023382 0.041868 0.049328 0.051676 0.059995 0.068661 0.081190 0.097745 0.102854 0.108615 0.115331 0.135056 0.146718 0.153911 0.169306 0.175120 0.199591 0.207323 0.233690 0.255324 0.274225 0.291851 0.307234 0.322313 0.330167 0.333394 0.348343 0.369443 0.375458 0.391652 0.417536 0.419545 0.431065 0.446557 0.454890 0.464336 0.472385 0.475449 0.493586 0.499303 0.522988 0.538482 0.576965 0.644727 0.732690 0.747426 0.859977 0.869344 0.915058 0.928928 0.969558 1.043014 1.072244 1.085641 1.117099 1.148190 1.180294 1.248322 1.628956 6.079947 6.799349 7.295862 22.349564 22.503882 22.525126 22.593997 22.614173 41.496557 29.116256 15.956597 15.959369 15.960726 15.955917 15.955872 2.636294 0.989911 0.955826 0.553138 0.877439 1.268734 1.423196 1.415662 1.439024 1.133835 0.998069 1.429580 1.003053 1.580250 1.161283 1.094793 1.257724 1.470194 1.252877 1.145518 0.850019 0.746200 0.875963 0.748159 0.800332 0.782394 2.029848 1.734848 1.429553 1.410161 1.644685 0.430697 0.383332 0.245850 0.505018 0.356909 0.277026 0.519594 0.295169 0.325475 1.175888 0.852779 1.602399 0.945291 1.205517 0.928229 0.969853 1.063579 1.102971 1.406226 1.379037 1.445327 1.449040 1.506119 1.420131 2.011975 1.135784 1.901045 1.432535 1.855406 1.398920 1.714959 1.295486 2.175998 1.294380 1.339509 1.343548 1.201257 1.811453 1.154402 1.128047 1.232226 2.673125 1.414155 1.717412 1.714478 2.188811 2.422764 2.644016 2.713566 3.052637 2.798215 3.116943 3.038524 2.661147 2.636364 2.630632 2.618530 2.830280 2.595690 2.676488 5.142058 3.055649 3.163771 3.355691 57.403582 57.408030 57.377976 57.384156 57.380581 105.844482 2.816481025484D+02 PT772.900S 2017-11-27T22:01:02.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Br Br O C C C C C H H H H H H H 0.042887 0.150020 0.129812 -0.081274 -0.261446 -0.653893 -0.659120 0.379216 -0.916792 0.255806 0.248902 0.248775 0.245302 0.265026 0.239928 0.366852 0.00000 -9.91623 -1.00177 -0.81047 -0.79101 -0.74718 -0.71573 -0.67136 -0.65498 -0.58281 -0.50051 -0.46882 -0.44637 -0.43015 -0.41142 -0.40164 -0.38906 -0.37598 -0.35902 -0.35545 -0.34361 -0.32645 -0.28549 -0.27308 -0.27113 -0.26567 -0.26139 -0.25908 -0.24208 -0.14003 -0.10314 -0.08046 -0.02350 0.01633 0.02158 0.02338 0.04187 0.04933 0.05168 0.05999 0.06866 0.08119 0.09775 0.10285 0.10861 0.11533 0.13506 0.14672 0.15391 0.16931 0.17512 0.19959 0.20732 0.23369 0.25532 0.27422 0.29185 0.30723 0.32231 0.33017 0.33339 0.34834 0.36944 0.37546 0.39165 0.41754 0.41954 0.43107 0.44656 0.45489 0.46434 0.47239 0.47545 0.49359 0.49930 0.52299 0.53848 0.57697 0.64473 0.73269 0.74743 0.85998 0.86934 0.91506 0.92893 0.96956 1.04301 1.07224 1.08564 1.11710 1.14819 1.18029 1.24832 1.62896 6.07995 6.79935 7.29586 22.34956 22.50388 22.52513 22.59400 22.61417 41.49656 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 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 -18.80164 -10.03983 -10.02839 -10.00815 -9.92891 -9.91623 -1.00177 -0.81047 -0.79101 -0.74718 -0.71573 -0.67136 -0.65498 -0.58281 -0.50051 -0.46882 -0.44637 -0.43015 -0.41142 -0.40164 -0.38906 -0.37598 -0.35902 -0.35545 -0.34361 -0.32645 -0.28549 -0.27308 -0.27113 -0.26567 -0.26139 -0.25908 -0.24208 -0.14003 -0.10314 -0.08046 -0.02350 0.01633 0.02158 0.02338 0.04187 0.04933 0.05168 0.05999 0.06866 0.08119 0.09775 0.10285 0.10861 0.11533 0.13506 0.14672 0.15391 0.16931 0.17512 0.19959 0.20732 0.23369 0.25532 0.27422 0.29185 0.30723 0.32231 0.33017 0.33339 0.34834 0.36944 0.37546 0.39165 0.41754 0.41954 0.43107 0.44656 0.45489 0.46434 0.47239 0.47545 0.49359 0.49930 0.52299 0.53848 0.57697 0.64473 0.73269 0.74743 0.85998 0.86934 0.91506 0.92893 0.96956 1.04301 1.07224 1.08564 1.11710 1.14819 1.18029 1.24832 1.62896 6.07995 6.79935 7.29586 22.34956 22.50388 22.52513 22.59400 22.61417 41.49656 0.00005 -0.00036 -0.00012 0.00015 -0.00025 -0.00023 0.00865 0.14801 0.27746 -0.04312 0.50341 0.03354 0.05021 0.08525 0.06167 0.07338 0.11087 -0.01881 -0.02970 -0.00002 -0.00326 -0.00799 0.00428 0.00466 -0.00563 -0.04595 0.00241 -0.00458 -0.00239 -0.00214 0.00265 0.00311 -0.00434 0.07664 -0.03559 0.11474 0.05687 0.01283 0.01624 0.06711 -0.01269 0.01436 -0.00782 0.03165 -0.01428 0.02287 0.03659 0.01743 0.02362 0.01187 -0.02948 0.00302 -0.01582 -0.01125 0.00844 0.01606 -0.02634 0.04618 -0.00995 0.05466 0.01045 0.01352 0.04093 -0.02972 0.03955 0.04472 -0.10667 0.01595 0.14808 -0.03105 -0.02153 0.00105 -0.01333 -0.01283 0.00937 0.00223 0.00437 -0.02018 0.01159 -0.01123 0.02280 0.08130 -0.07665 -0.03911 0.02269 0.05636 -0.00256 0.02031 0.04755 0.04064 0.03918 -0.01438 -0.03944 0.00594 -0.02556 -0.01052 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-0.00017 0.00524 0.06122 -0.02299 -0.00303 -0.00309 -0.07969 -0.03724 0.09550 -0.18246 0.07769 -0.01995 0.01808 -0.06991 -0.12203 0.04987 0.01662 0.05643 0.00662 0.02314 0.01745 0.04160 0.05747 -0.01763 0.03687 0.06972 0.02426 0.05210 0.01127 -0.03059 -0.01299 -0.02685 -0.04534 0.01934 -0.00651 0.02486 0.01135 0.01357 -0.04118 0.01044 -0.01000 0.00856 -0.01001 -0.05984 0.00360 -0.13198 -0.00332 0.04312 0.03544 0.00391 0.02321 0.10024 0.05546 -0.07394 -0.04182 -0.02071 0.00256 0.09010 0.03170 0.11136 -0.06009 -0.02981 0.02914 0.01576 -0.02221 -0.01144 -0.03930 -0.04795 -0.03212 -0.07031 0.02690 0.01978 0.00780 -0.00043 0.06704 0.04541 0.13341 -0.08951 -0.01851 0.01861 0.00474 0.08198 0.33024 0.33131 0.47530 -0.17195 0.52166 0.28493 -0.27506 0.78142 -0.89218 0.15405 0.07521 0.09736 0.00749 0.04320 0.01937 -0.00277 0.01327 -0.00831 0.00054 0.00273 -0.00004 -0.00100 0.00376 0.00140 0.00001 0.00064 -0.00712 -0.02354 0.00721 -0.00148 0.00117 -0.00664 0.00520 0.02281 -0.03749 0.01811 -0.01513 0.00296 -0.02985 -0.07729 0.01033 0.01280 0.05377 0.00198 0.01247 0.01163 0.10430 0.13648 -0.01385 0.09621 0.08920 0.05238 0.06737 0.03940 -0.01821 0.00495 -0.09998 -0.47744 0.21419 -0.18424 0.15941 0.00360 0.12419 -0.25787 0.04850 -0.03731 -0.00444 -0.32669 -0.93835 -0.48511 -1.14554 0.04208 0.59518 0.61380 -0.50167 -0.31955 1.30553 -0.15733 -1.50248 -0.47008 -0.14354 -0.13536 1.19358 0.54724 1.32465 -0.36567 0.53065 -0.17481 0.63824 0.23891 0.08593 -0.07383 -0.33624 0.27011 -0.76207 -0.20716 0.22441 0.20468 -0.09244 -0.10189 0.65724 -0.64191 -0.30737 0.54018 -0.08096 0.04307 -0.62218 0.61209 -1.41523 -1.48524 0.64397 -1.34284 -0.71996 0.78533 -1.63607 1.77835 -0.11573 0.10500 -0.15238 0.16181 -0.32582 -0.08197 0.03766 -0.17172 0.04348 0.02472 0.01885 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21729 0.76867 1.33375 0.99484 1.30789 0.53857 0.24615 0.50702 0.03015 0.02073 0.03160 1.21840 0.77240 1.16132 1.14126 1.33355 0.36306 0.33383 0.48489 0.01801 0.02136 0.02029 1.21905 0.76818 1.27623 0.99210 1.36582 0.46905 0.22395 0.52932 0.02295 0.01982 0.02442 1.13258 0.85906 0.98462 0.87039 1.34185 0.93970 1.07190 0.40693 0.32113 0.19412 1.17468 0.81384 0.73508 0.69174 0.87208 0.69950 0.88520 0.11164 0.14247 0.10456 1.17424 0.81430 0.72649 0.69725 0.94442 0.88967 0.88099 0.21555 0.14381 0.15002 1.17423 0.81430 0.72676 0.69252 0.88662 0.93693 0.89453 0.16081 0.21389 0.13687 1.17470 0.81387 0.79385 0.30993 0.89760 0.67638 0.85946 -0.06367 0.18113 -0.02859 1.17468 0.81389 0.72205 0.97864 0.79375 0.73428 0.95135 0.17468 0.20420 0.28539 0.50688 0.23903 0.51022 0.24211 0.50442 0.25195 0.50771 0.25282 0.50608 0.22579 0.50440 0.25910 0.50501 0.13373 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Br Br O C C C C C H H H H H H H 0.003343 0.131641 0.089108 -0.122279 -0.230805 -0.636743 -0.637461 0.385351 -0.832904 0.254087 0.247676 0.243628 0.239465 0.268130 0.236503 0.361259 0.00000 -9.53390573e-01 5.99932302e-01 -7.87372305e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4233 1.5249 -2.0013 3.4932 -81.7655 -81.5565 -84.9383 -4.4287 -1.9709 -1.3762 0.9879 1.1969 -2.1849 -4.4287 -1.9709 -1.3762 -81.4569 46.2555 38.0088 -18.1421 17.2900 20.3396 -28.5826 12.5155 15.9156 -0.9066 -1803.4701 -876.0061 -505.8858 -83.1537 24.2841 -46.4413 23.2958 6.0058 21.4343 -432.2406 -386.7334 -231.6311 -6.7396 8.0554 -21.9482 0 -309.7189718 6.687E-9 2.95E-5 0.7344809,0.8899027,-1.6243837,-3.2926123,-1.4653202,-1.0231432 C01 [X(C5H7Br3O1)] -0.9533906 0.5999323 -0.7873723 @ -0.000000837 0.000002929 0.000015736 -0.000011865 0.000004461 -0.000003630 0.000020359 -0.000014598 0.000005285 -0.000019665 0.000004055 -0.000053770 -0.000024630 0.000028168 -0.000071755 -0.000006683 0.000026794 -0.000037437 -0.000051480 -0.000012193 0.000079298 0.000066054 -0.000030507 0.000101813 -0.000020485 -0.000011969 0.000001328 0.000002516 0.000000666 0.000008864 -0.000009160 -0.000009896 0.000013988 0.000009879 -0.000013200 -0.000003670 0.000012921 0.000012063 -0.000010070 0.000018744 0.000008439 -0.000019225 0.000006694 0.000018964 -0.000027570 0.000007638 -0.000014174 0.000000817 315.76489999999995 AuxInfo=1/0/N:6,7,8,9,5,2,3,1,4/E:(1,2)(6,7)/CRV:3.3,9.1/rA:16BrBrBrO1CCCC3CHHHHHHH/rB:;;;s1;s5;s5;s4s5;s2s3s8;s6;s6;s6;s7;s7;s7;s9;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000219573 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H7Br3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.76489999999995 0 1 AuxInfo=1/0/N:6,7,8,9,5,2,3,1,4/E:(1,2)(6,7)/CRV:3.3,9.1/rA:16BrBrBrO1CCCC3CHHHHHHH/rB:;;;s1;s5;s5;s4s5;s2s3s8;s6;s6;s6;s7;s7;s7;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5786.inp" -scrdir="/scratch/" chk=000219573-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219573 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 79 79 16 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000186 0.000061 0.025331 0.009266 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.708394e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 382.9048674180 107 229 107 33 33 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.76489999999995 AuxInfo=1/0/N:6,7,8,9,5,2,3,1,4/E:(1,2)(6,7)/CRV:3.3,9.1/rA:16BrBrBrO1CCCC3CHHHHHHH/rB:;;;s1;s5;s5;s4s5;s2s3s8;s6;s6;s6;s7;s7;s7;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 4.319078 0.000000 5.085758 3.325862 0.000000 3.758424 3.213394 3.459944 0.000000 2.094446 4.236252 3.835883 2.444068 0.000000 2.940694 5.024224 3.667599 3.615176 1.536920 0.000000 2.937309 5.349349 5.017925 2.782564 1.530197 2.558609 0.000000 2.857980 2.932280 2.890016 1.250353 1.550460 2.598122 2.547586 0.000000 3.326085 1.989757 2.029404 2.447337 2.636168 3.111154 3.967247 1.543505 0.000000 3.089026 5.964018 4.741105 4.498628 2.170431 1.102864 2.769245 3.534922 4.117081 0.000000 3.101125 4.695338 3.245752 4.037674 2.217768 1.101544 3.530981 2.865310 2.788546 1.786065 0.000000 3.952274 5.427466 3.465672 3.675158 2.168296 1.106991 2.827763 2.891873 3.471800 1.792677 1.787496 0.000000 3.088445 6.238951 5.842616 3.871408 2.172662 2.782164 1.102354 3.502242 4.793683 2.536080 3.791661 3.157145 0.000000 3.084491 5.240130 5.507173 2.634750 2.188984 3.517855 1.100381 2.750615 4.230847 3.777079 4.381208 3.837852 1.797626 0.000000 3.948336 5.735308 4.910071 2.822767 2.161473 2.827909 1.106469 2.840788 4.276516 3.146220 3.851151 2.646680 1.796723 1.781693 0.000000 2.930958 2.533371 2.554811 3.347418 2.736426 2.908118 4.232421 2.227074 1.097137 3.770168 2.292916 3.516281 4.858648 4.608588 4.702898 0.000000 C5H7Br3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.76489999999995 AuxInfo=1/0/N:6,7,8,9,5,2,3,1,4/E:(1,2)(6,7)/CRV:3.3,9.1/rA:16BrBrBrO1CCCC3CHHHHHHH/rB:;;;s1;s5;s5;s4s5;s2s3s8;s6;s6;s6;s7;s7;s7;s9;/rC:;;;;;;;;;;;;;;;; 0.6861954 0.3629068 0.2826172 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= 2145 NPrTT= 9895 LenC2= 2129 LenP2D= 7785. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 107 RedAO= T EigKep= 3.76D-03 NBF= 107 NBsUse= 107 1.00D-06 EigRej= -1.00D+00 NBFU= 107 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= 107 107 107 107 107 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -309.525720010191 -308.986863451716 0.538856558474 -309.453089589403 -0.466226137687 -309.710920181000 -0.257830591596 -309.715492750505 -0.004572569505 -309.718372380958 -0.002879630453 -309.718670930547 -0.000298549589 -309.718923397134 -0.000252466587 -309.718971197726 -0.000047800592 -309.718976228391 -0.000005030665 -309.718976925057 -0.000000696666 -309.718977057478 -0.000000132421 -309.718977061755 -0.000000004276 -309.718977062317 -0.000000000562 -309.718977062324 -0.000000000007 -309.718977062 15 2.816480861105e+02 -1.471640803246e+03 4.973688726551e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17680765. IVT= 54385 IEndB= 54385 NGot= 939524096 MDV= 922774181 LenX= 922774181 LenY= 922762291 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= 5778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523825 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17669807. 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= 5778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.79D-15 1.96D-09 XBig12= 2.07D+02 5.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.79D-15 1.96D-09 XBig12= 6.77D+01 2.20D+00. 48 vectors produced by pass 2 Test12= 4.79D-15 1.96D-09 XBig12= 2.30D-01 7.16D-02. 48 vectors produced by pass 3 Test12= 4.79D-15 1.96D-09 XBig12= 2.28D-04 2.30D-03. 34 vectors produced by pass 4 Test12= 4.79D-15 1.96D-09 XBig12= 4.12D-08 2.27D-05. 3 vectors produced by pass 5 Test12= 4.79D-15 1.96D-09 XBig12= 2.45D-12 2.46D-07. 2 vectors produced by pass 6 Test12= 4.79D-15 1.96D-09 XBig12= 5.51D-16 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 231 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.606 7.906 124.436 3.117 2.930 82.036 174.757 33.885 235.516 21.285 10.178 158.158 (Enter /mnt/data/applications/G09/g09/l716.exe) PT438S 2017-11-27T22:04:46.000+01:00 -18.80164 -10.03983 -10.02839 -10.00816 -9.92891 -9.91624 -1.00177 -0.81047 -0.79101 -0.74717 -0.71574 -0.67136 -0.65499 -0.58281 -0.50050 -0.46882 -0.44637 -0.43016 -0.41142 -0.40164 -0.38906 -0.37598 -0.35902 -0.35545 -0.34361 -0.32646 -0.28548 -0.27307 -0.27114 -0.26567 -0.26139 -0.25907 -0.24208 -0.14003 -0.10313 -0.08046 -0.02350 0.01630 0.02158 0.02337 0.04181 0.04933 0.05165 0.05999 0.06865 0.08117 0.09773 0.10284 0.10860 0.11533 0.13506 0.14670 0.15391 0.16930 0.17511 0.19959 0.20732 0.23368 0.25532 0.27422 0.29185 0.30723 0.32230 0.33018 0.33339 0.34834 0.36944 0.37547 0.39164 0.41752 0.41954 0.43104 0.44653 0.45488 0.46432 0.47236 0.47543 0.49357 0.49928 0.52298 0.53850 0.57696 0.64472 0.73267 0.74743 0.85996 0.86933 0.91506 0.92893 0.96957 1.04301 1.07224 1.08563 1.11710 1.14818 1.18029 1.24832 1.62897 6.07996 6.79936 7.29589 22.34956 22.50388 22.52513 22.59399 22.61417 41.49656 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Br Br O C C C C C H H H H H H H 0.003409 0.131636 0.089077 -0.122299 -0.230947 -0.636642 -0.637566 0.385456 -0.832949 0.254088 0.247668 0.243619 0.239500 0.268145 0.236529 0.361277 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br Br Br O C C C C C 0.003409 0.131636 0.089077 -0.122299 -0.230947 0.108732 0.106608 0.385456 -0.471672 0.00000 -7.48209999e-01 9.71062613e-01 -6.21665516e-01 1.14606249e+02 7.90622740e+00 1.24435821e+02 3.11739507e+00 2.93034521e+00 8.20357996e+01 -6.9850 -1.7639 -0.0004 -0.0002 -0.0001 7.9554 36.8639 38.4661 96.1315 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 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 36.8108 38.4138 96.1308 130.5856 148.3764 178.4777 206.8516 221.6557 242.5728 259.1709 275.6102 329.3600 381.2123 430.2355 534.1803 592.5750 652.2951 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