Gaussian 09 GINC-KIMIK2023 CBGUSER 000232497 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 235.99849999999986 0 1 AuxInfo=1/0/N:13,8,10,11,12,5,9,6,7,1,4,2,3/CRV:2.3,3.3,6.3,7.3,8.3,9.3/rA:22BrOOOC3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;s2;s3s6;s5s6;s1s5;s7s9;s4s5;s2s3;s4;s8;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17157.inp" -scrdir="/scratch/" chk=000232497.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 000232497 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 3 4 4 5 5 5 6 6 7 8 9 10 11 11 12 12 13 13 13 9 6 12 7 12 11 13 8 9 11 7 8 10 14 10 15 16 17 18 19 20 21 22 1.9142 1.3865 1.4667 1.3859 1.4676 1.4372 1.442 1.424 1.3932 1.5104 1.4305 1.3732 1.3744 1.0892 1.4171 1.0892 1.1105 1.1045 1.098 1.0981 1.0935 1.0964 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 6 7 11 8 8 9 2 2 7 3 3 6 5 5 6 1 1 5 7 7 9 4 4 4 5 5 16 2 2 2 3 3 18 4 4 4 20 20 21 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 12 13 9 11 11 7 8 8 6 10 10 6 14 14 5 10 10 9 15 15 5 16 17 16 17 17 3 18 19 18 19 19 20 21 22 21 22 22 106.0939 106.0127 114.4948 120.0656 116.7022 123.2284 109.8456 128.1165 122.0379 109.9842 128.1076 121.9079 116.9898 120.7532 122.2486 121.0927 115.5941 123.3122 115.6802 122.1228 122.197 111.0644 101.3823 110.151 111.5113 113.6982 108.3182 108.0632 107.8837 107.8818 107.8374 107.8507 117.0308 110.6203 102.3512 110.4947 111.092 111.0347 110.9503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 6 12 12 7 7 7 13 13 13 11 11 11 9 9 11 11 8 8 11 11 8 8 8 9 9 9 2 2 8 8 2 2 7 7 3 3 6 6 1 1 5 5 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 6 6 12 12 12 7 7 12 12 12 11 11 11 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 11 11 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 7 8 3 18 19 6 10 2 18 19 5 16 17 20 21 22 6 14 6 14 1 10 1 10 4 16 17 4 16 17 3 10 3 10 5 14 5 14 9 15 9 15 7 15 7 15 -0.0467 -179.9832 0.154 116.5001 -116.2068 0.1769 -179.6171 -0.2038 -116.5801 116.1772 -72.0901 169.3314 54.7883 -59.8135 -178.2384 63.5578 0.7712 -178.1982 -179.9155 1.1151 178.6305 -0.9792 -0.6361 179.7542 -74.8993 37.3803 160.1958 104.3902 -143.3303 -20.5148 -0.0848 179.7242 179.8562 -0.3348 179.7837 -1.2635 -0.1457 178.8071 179.9415 0.0232 0.1696 -179.7487 -179.1448 0.7735 0.4847 -179.5971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 23076 LenC2= 4294 LenP2D= 15064. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 4.30D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00747 0.01017 0.01314 0.01561 0.01817 0.01983 0.02032 0.02062 0.02130 0.02167 0.02285 0.02293 0.06694 0.07204 0.07339 0.09997 0.10008 0.10541 0.11374 0.11717 0.11821 0.14714 0.15519 0.15933 0.16047 0.16118 0.16240 0.17701 0.22706 0.23134 0.23241 0.24091 0.24386 0.24989 0.25484 0.26922 0.29990 0.31975 0.32514 0.32928 0.33362 0.33888 0.33905 0.34098 0.34330 0.34414 0.34720 0.34926 0.34950 0.38359 0.39421 0.40245 0.40992 0.43617 0.45463 0.46565 0.47480 0.48506 0.51278 RFO step: Lambda=-1.15598151D-07. 1 2 3 0.00128530 0.00000127 0.00000000 0.00000117 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 3.72950 2.67699 2.81091 2.67162 2.81761 2.76553 2.77362 2.70040 2.67342 2.89067 2.66652 2.63061 2.63566 2.06576 2.68619 2.06236 2.08914 2.09676 2.08431 2.08593 2.09764 2.08060 2.09548 1.84367 1.83979 1.96691 2.06723 2.06138 2.15407 1.92627 2.22862 2.12828 1.93372 2.22508 2.12437 2.06473 2.07547 2.14297 2.10153 2.02608 2.15549 2.02622 2.12771 2.12925 1.97093 1.82389 1.93111 1.92447 1.92578 1.88341 1.88079 1.90356 1.90392 1.90048 1.90000 1.97293 1.93639 1.84865 1.95111 1.91292 1.90203 1.91201 -0.02020 3.12783 0.03032 2.09084 -2.02983 0.01726 -3.12856 -0.02919 -2.09170 2.03349 -1.32161 2.86970 0.84675 -1.03318 -3.10776 1.09393 -0.01026 3.13736 -3.11884 0.02879 -3.12162 0.00554 -0.01492 3.11223 -0.45598 1.57707 -2.62725 2.72040 -1.52973 0.54913 0.00188 -3.13578 3.13746 -0.00019 -3.14082 -0.00551 0.00789 -3.13999 3.14151 0.00017 -0.00472 3.13712 3.12971 -0.01214 0.00198 -3.13987 0.00000 0.00003 0.00006 0.00007 -0.00004 0.00009 0.00000 -0.00002 0.00001 -0.00003 -0.00005 0.00002 0.00002 -0.00001 -0.00007 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00007 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00004 -0.00001 -0.00003 -0.00005 0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00005 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00010 0.00008 0.00014 -0.00002 0.00006 -0.00006 -0.00007 0.00004 -0.00002 -0.00017 0.00003 0.00007 0.00001 -0.00011 -0.00003 -0.00002 -0.00005 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00010 -0.00007 -0.00015 -0.00010 -0.00010 0.00019 0.00007 -0.00005 -0.00001 0.00004 -0.00009 0.00005 0.00004 0.00014 -0.00019 -0.00005 -0.00006 0.00010 -0.00009 -0.00001 0.00010 -0.00004 -0.00016 -0.00002 0.00004 0.00009 0.00009 0.00007 -0.00004 -0.00005 0.00001 0.00000 0.00001 -0.00002 0.00006 -0.00001 -0.00001 -0.00002 -0.00001 0.00010 0.00008 -0.00017 -0.00015 -0.00019 -0.00013 -0.00004 0.00019 0.00019 0.00017 0.00059 0.00067 0.00066 -0.00055 -0.00057 -0.00059 0.00008 0.00032 0.00028 0.00052 -0.00015 -0.00008 -0.00037 -0.00030 -0.00130 -0.00150 -0.00131 -0.00108 -0.00128 -0.00109 0.00002 -0.00006 0.00004 -0.00005 0.00000 -0.00025 -0.00002 -0.00027 -0.00005 -0.00006 0.00005 0.00004 0.00008 0.00009 0.00001 0.00002 0.00007 0.00000 0.00019 0.00010 -0.00014 0.00004 -0.00004 -0.00004 0.00006 -0.00009 -0.00003 0.00006 0.00001 -0.00002 -0.00008 0.00000 0.00003 0.00000 0.00000 -0.00003 -0.00006 0.00001 -0.00004 -0.00004 0.00003 0.00027 0.00004 0.00002 -0.00006 0.00004 -0.00003 -0.00001 -0.00001 -0.00004 0.00005 -0.00005 0.00017 -0.00011 -0.00003 0.00002 0.00001 -0.00004 -0.00006 0.00010 0.00010 0.00003 0.00005 -0.00040 0.00023 -0.00004 0.00001 -0.00013 -0.00006 0.00002 0.00002 0.00014 -0.00001 -0.00008 0.00004 -0.00001 0.00007 -0.00002 0.00051 0.00045 -0.00077 -0.00081 -0.00076 -0.00044 -0.00041 0.00074 0.00088 0.00069 -0.00092 -0.00051 -0.00051 -0.00175 -0.00169 -0.00164 -0.00023 -0.00030 -0.00024 -0.00030 0.00009 0.00023 0.00010 0.00023 0.00006 -0.00010 -0.00025 0.00005 -0.00010 -0.00026 -0.00004 -0.00007 0.00002 -0.00001 0.00020 0.00027 0.00013 0.00020 -0.00004 -0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00011 -0.00014 0.00007 0.00009 0.00027 0.00024 -0.00016 0.00010 -0.00010 -0.00010 0.00010 -0.00011 -0.00020 0.00009 0.00008 -0.00001 -0.00020 -0.00003 0.00001 -0.00004 0.00000 -0.00004 -0.00005 -0.00001 -0.00006 -0.00014 -0.00004 0.00012 -0.00006 -0.00008 0.00013 0.00010 -0.00008 -0.00002 0.00002 -0.00013 0.00010 -0.00001 0.00031 -0.00030 -0.00007 -0.00004 0.00012 -0.00013 -0.00007 0.00020 0.00006 -0.00013 0.00003 -0.00036 0.00032 0.00005 0.00009 -0.00018 -0.00011 0.00003 0.00002 0.00015 -0.00003 -0.00001 0.00003 -0.00002 0.00005 -0.00003 0.00061 0.00053 -0.00094 -0.00096 -0.00096 -0.00057 -0.00045 0.00093 0.00108 0.00086 -0.00033 0.00016 0.00016 -0.00230 -0.00225 -0.00223 -0.00015 0.00002 0.00005 0.00022 -0.00006 0.00015 -0.00027 -0.00007 -0.00124 -0.00160 -0.00157 -0.00103 -0.00139 -0.00135 -0.00002 -0.00013 0.00005 -0.00006 0.00020 0.00002 0.00011 -0.00007 -0.00009 -0.00007 0.00005 0.00007 0.00011 0.00008 -0.00009 -0.00011 3.72957 2.67708 2.81118 2.67186 2.81745 2.76563 2.77353 2.70030 2.67352 2.89056 2.66632 2.63069 2.63574 2.06576 2.68600 2.06233 2.08915 2.09672 2.08430 2.08589 2.09759 2.08060 2.09542 1.84353 1.83975 1.96704 2.06717 2.06130 2.15420 1.92637 2.22854 2.12826 1.93375 2.22495 2.12448 2.06472 2.07578 2.14267 2.10146 2.02604 2.15561 2.02609 2.12764 2.12946 1.97098 1.82377 1.93114 1.92411 1.92610 1.88345 1.88088 1.90338 1.90382 1.90051 1.90002 1.97308 1.93636 1.84864 1.95114 1.91291 1.90209 1.91198 -0.01960 3.12836 0.02937 2.08989 -2.03079 0.01668 -3.12901 -0.02826 -2.09062 2.03435 -1.32194 2.86986 0.84691 -1.03547 -3.11001 1.09170 -0.01042 3.13739 -3.11879 0.02901 -3.12168 0.00568 -0.01520 3.11217 -0.45722 1.57547 -2.62882 2.71938 -1.53112 0.54777 0.00186 -3.13591 3.13751 -0.00025 -3.14062 -0.00549 0.00800 -3.14005 3.14142 0.00010 -0.00468 3.13719 3.12982 -0.01205 0.00189 -3.13998 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000023 0.006645 0.001285 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.962427e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 3 4 4 5 5 5 6 6 7 8 9 10 11 11 12 12 13 13 13 9 6 12 7 12 11 13 8 9 11 7 8 10 14 10 15 16 17 18 19 20 21 22 1.9736 1.4166 1.4875 1.4138 1.491 1.4635 1.4677 1.429 1.4147 1.5297 1.4111 1.3921 1.3947 1.0932 1.4215 1.0914 1.1055 1.1096 1.103 1.1038 1.11 1.101 1.1089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 6 7 11 8 8 9 2 2 7 3 3 6 5 5 6 1 1 5 7 7 9 4 4 4 5 5 16 2 2 2 3 3 18 4 4 4 20 20 21 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 12 13 9 11 11 7 8 8 6 10 10 6 14 14 5 10 10 9 15 15 5 16 17 16 17 17 3 18 19 18 19 19 20 21 22 21 22 22 105.6345 105.4122 112.6959 118.4435 118.1083 123.4191 110.367 127.6906 121.9414 110.7942 127.4877 121.7177 118.3001 118.9159 122.7831 120.4089 116.0856 123.5007 116.094 121.9088 121.9972 112.9258 104.5014 110.6442 110.2639 110.339 107.9113 107.7613 109.066 109.0867 108.8897 108.8618 113.0408 110.947 105.9197 111.7906 109.6024 108.9785 109.55 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 6 6 6 12 12 7 7 7 13 13 13 11 11 11 9 9 11 11 8 8 11 11 8 8 8 9 9 9 2 2 8 8 2 2 7 7 3 3 6 6 1 1 5 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 6 6 12 12 12 7 7 12 12 12 11 11 11 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 11 11 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 7 8 3 18 19 6 10 2 18 19 5 16 17 20 21 22 6 14 6 14 1 10 1 10 4 16 17 4 16 17 3 10 3 10 5 14 5 14 9 15 9 15 7 15 7 -1.1575 179.2116 1.7369 119.7966 -116.3008 0.9887 -179.2531 -1.6724 -119.8455 116.5101 -75.7225 164.4219 48.5151 -59.1967 -178.0617 62.6778 -0.5881 179.7576 -178.6962 1.6496 -178.8556 0.3173 -0.855 178.3179 -26.1256 90.3596 -150.5304 155.8675 -87.6473 31.4627 0.1076 -179.6668 179.7634 -0.011 -179.9557 -0.3157 0.452 -179.908 179.9951 0.0096 -0.2707 179.7438 179.3192 -0.6953 0.1135 -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 0 235.99849999999986 AuxInfo=1/0/N:13,8,10,11,12,5,9,6,7,1,4,2,3/CRV:2.3,3.3,6.3,7.3,8.3,9.3/rA:22BrOOOC3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;s2;s3s6;s5s6;s1s5;s7s9;s4s5;s2s3;s4;s8;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.024580 0.000000 5.313132 2.374833 0.000000 3.984836 5.450515 6.294750 0.000000 2.891260 3.719609 4.148075 2.430486 0.000000 4.658961 1.386498 2.306983 4.343634 2.384998 0.000000 4.105317 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-0.32590 0.20591 -0.03881 -0.06766 -0.06112 -0.19712 -0.02966 0.05296 0.00879 -0.28300 -0.11872 -0.21575 -0.02030 0.19635 -0.32248 -0.07801 0.20648 -0.49253 -0.07875 0.24336 0.21882 -0.08559 0.07835 -0.34563 0.07362 0.01053 -0.38680 -0.02333 -0.41732 0.29556 0.11437 0.06423 0.14165 0.05260 -0.48401 -0.38884 -0.96989 0.25566 -0.61031 0.31331 -0.55774 0.13811 -0.43121 -0.35799 0.42535 -0.10420 0.27206 -1.71504 -1.27645 -1.16921 -0.22309 0.64736 -0.09570 0.54139 -0.09627 0.08865 0.06958 0.10798 0.20348 -0.02825 -0.00719 -0.04233 -0.17277 -0.09053 0.07008 -0.03272 0.00351 -0.00414 0.01260 0.02402 -0.00340 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21242 0.79280 1.14976 1.16734 1.35766 0.34236 0.35651 0.54716 0.01954 0.02205 0.02279 1.13235 0.85930 0.95089 0.89820 0.99158 1.14710 1.29412 0.18383 0.35662 0.43234 1.13235 0.85930 0.95128 0.89738 1.02482 1.10080 1.30656 0.22513 0.29735 0.44904 1.13235 0.85942 0.94610 0.88047 1.24719 1.13530 1.04821 0.40891 0.36971 0.21689 1.17432 0.81399 0.75326 0.35009 0.90368 0.89462 0.81404 -0.08331 -0.39255 0.16647 1.17434 0.81392 0.77418 0.29016 0.84925 0.86629 0.86662 -0.03903 0.03973 0.17997 1.17435 0.81394 0.77519 0.29448 0.79395 0.94264 0.84327 -0.02136 0.00720 0.18509 1.17428 0.81405 0.74659 0.55192 0.89113 0.94751 0.81334 0.08350 0.21071 0.22351 1.17442 0.81392 0.73556 0.74088 0.83452 0.87204 0.85737 0.09517 0.01950 0.28957 1.17427 0.81409 0.74673 0.51484 0.88321 0.94860 0.82713 0.00634 0.17557 0.20976 1.17435 0.81408 0.74029 0.68861 0.86879 0.92563 0.82219 0.12543 0.23704 0.09884 1.17459 0.81395 0.78002 0.61074 0.85051 0.65525 1.00527 0.06615 0.05672 0.20349 1.17433 0.81432 0.75156 0.66085 0.92638 0.90348 0.82321 0.17698 0.16624 0.11640 0.51039 0.21145 0.50887 0.21384 0.51363 0.26222 0.51352 0.26879 0.51632 0.24054 0.51631 0.24052 0.51894 0.26495 0.51680 0.25135 0.51914 0.25268 1.9214 0.1372 -0.5090 1.9924 -76.6965 -90.7880 -83.1902 -4.2312 -0.4720 -0.4294 6.8617 -7.2298 0.3680 -4.2312 -0.4720 -0.4294 146.3815 -22.0693 -42.3839 41.2773 -8.1975 -26.2128 34.5221 -20.6214 -13.3966 2.7906 -2476.2642 -1048.1906 -301.2999 8.8675 157.9333 106.3341 -38.6836 131.4978 -27.4318 -694.5737 -469.2880 -224.2671 30.3125 51.6403 47.1826 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.99849999999986 AuxInfo=1/0/N:13,8,10,11,12,5,9,6,7,1,4,2,3/CRV:2.3,3.3,6.3,7.3,8.3,9.3/rA:22BrOOOC3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;s2;s3s6;s5s6;s1s5;s7s9;s4s5;s2s3;s4;s8;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.134412 0.000000 5.413973 2.405998 0.000000 4.669032 5.201282 6.396266 0.000000 2.953449 3.778686 4.216416 2.495130 0.000000 4.735893 1.416601 2.325135 4.211241 2.421984 0.000000 4.192478 2.321471 1.413761 5.088025 2.816727 1.411063 0.000000 4.280993 2.521096 3.644761 2.836257 1.428993 1.392058 2.450987 0.000000 1.973569 4.165855 3.748161 3.795277 1.414713 2.762860 2.389540 2.443193 0.000000 2.895285 3.643907 2.518740 4.965512 2.498379 2.450656 1.394730 2.880795 1.421472 0.000000 3.283887 5.057089 5.741968 1.463457 1.529678 3.810980 4.345827 2.538043 2.593274 3.913187 0.000000 6.500759 1.487472 1.491017 6.469677 4.682639 2.314105 2.311335 3.679968 4.641479 3.679885 6.119312 0.000000 5.062674 5.490897 6.632934 1.467738 3.125928 4.580888 5.397609 3.384488 4.236955 5.297071 2.439981 6.690543 0.000000 5.132227 2.857215 4.511264 2.449699 2.178910 2.186489 3.454697 1.093155 3.430407 3.973842 2.707042 4.243598 3.069341 0.000000 2.990073 4.499318 2.838719 5.939777 3.487667 3.447578 2.178405 3.972143 2.203558 1.091355 4.795834 4.229417 6.220393 5.065174 0.000000 3.592907 5.493050 6.196105 2.043072 2.175662 4.296178 4.827134 3.060593 3.100772 4.383910 1.105525 6.562432 3.330401 3.141234 5.221782 0.000000 2.803171 5.882528 6.272863 2.125514 2.179653 4.565955 4.864484 3.413985 2.764283 4.166412 1.109559 6.822900 2.628688 3.703485 4.883399 1.791033 0.000000 7.164601 2.121545 2.122381 7.164070 5.383517 3.054819 3.050838 4.360923 5.342266 4.358954 6.788880 1.102967 7.536374 4.848725 4.830644 7.087055 7.560291 0.000000 7.131877 2.122455 2.122667 6.989665 5.345252 3.030508 3.027194 4.330967 5.305580 4.329830 6.757823 1.103826 6.995636 4.821868 4.806271 7.322447 7.399106 1.840647 0.000000 4.848023 6.364938 7.226057 2.133382 3.580039 5.335160 5.946869 4.173170 4.450658 5.609042 2.713899 7.459707 1.110024 4.039829 6.413044 3.603098 2.426474 8.344549 7.750744 0.000000 6.154582 5.946255 7.367944 2.062274 4.069242 5.238701 6.210867 4.068059 5.265365 6.264217 3.354196 7.235864 1.101007 3.494189 7.223818 4.087265 3.631081 8.052299 7.475517 1.806767 0.000000 4.921202 4.740660 5.799720 2.142944 2.859930 3.885197 4.654613 2.911021 3.836962 4.675845 2.753211 5.846377 1.108880 2.773571 5.593402 3.774878 2.994939 6.764999 6.051877 1.806202 1.805248 0.000000 0.7180718 0.4055091 0.2700170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 147 147 147 147 147 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 23076 LenC2= 4295 LenP2D= 14987. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 4.41D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 147 147 147 147 147 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -586.461497735635 -586.484460657944 -0.022962922310 -586.597168409511 -0.112707751567 -586.605044745029 -0.007876335517 -586.621729940270 -0.016685195242 -586.622533767078 -0.000803826808 -586.622570530056 -0.000036762978 -586.622578497554 -0.000007967497 -586.622579091625 -0.000000594071 -586.622579221343 -0.000000129718 -586.622579228699 -0.000000007357 -586.622579230110 -0.000000001410 -586.622579230202 -0.000000000092 -586.622579230205 -0.000000000003 -586.622579230 14 5.757043037569e+02 -2.880250756516e+03 9.606170746844e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=64220310. IVT= 86985 IEndB= 86985 NGot= 939524096 MDV= 876991212 LenX= 876991212 LenY= 876968570 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.55939913e-01 5.39765968e-02 -2.00237796e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.014215147 0.016747151 0.002530957 0.006826525 -0.015205105 0.000910251 0.008952044 0.012740098 -0.004921409 -0.007366075 -0.018869418 -0.002057390 -0.008156109 -0.008451573 0.011042055 -0.000870005 0.018327115 -0.003895091 -0.005851984 -0.019120411 0.005436299 -0.004254805 -0.001029468 0.001397806 0.009170152 0.003137729 -0.002742423 -0.003348810 0.008319411 -0.001058391 0.001577674 -0.008019797 0.013876551 0.006877312 -0.002300251 -0.001574623 -0.001216590 -0.011917038 -0.003566949 -0.000932309 -0.001855094 0.001053218 0.000110160 0.001288885 -0.000424226 0.003951790 0.006522819 0.000889656 0.001748696 0.004237452 0.001206349 0.006835462 -0.001546846 -0.002928555 0.007425092 -0.001156448 -0.000841826 -0.006448866 0.008064956 0.000171091 -0.003808645 0.003608676 -0.007199305 0.002994436 0.006477158 -0.007304046 0.019120411 0.007445249 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -586.632439879445 -586.632451464711 -0.000011585266 -586.632451078169 0.000000386543 -586.632451606778 -0.000000528610 -586.632451612733 -0.000000005954 -586.632451615978 -0.000000003245 -586.632451616235 -0.000000000257 -586.632451616244 -0.000000000009 -586.632451616249 -0.000000000005 -586.632451616 9 5.750944835219e+02 -2.857238923285e+03 9.495124274056e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=64220310. IVT= 86985 IEndB= 86985 NGot= 939524096 MDV= 876991212 LenX= 876991212 LenY= 876968570 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822701 -18.821166 -18.770111 -10.027756 -9.984481 -9.981903 -9.970723 -9.954556 -9.937678 -9.935973 -9.932837 -9.924677 -1.039754 -0.956863 -0.938246 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6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21405 0.78822 1.22074 1.12548 1.31371 0.42011 0.34143 0.51914 0.02075 0.01949 0.02125 1.13241 0.85925 0.95429 0.90931 0.97767 1.13421 1.29360 0.19121 0.36792 0.44289 1.13242 0.85925 0.95454 0.90883 1.04367 1.07374 1.28764 0.27224 0.29159 0.43718 1.13241 0.85938 0.94809 0.89957 1.30532 1.09334 1.00668 0.46732 0.35145 0.20391 1.17437 0.81400 0.75279 0.38518 0.89579 0.88875 0.80427 -0.06617 -0.36455 0.17713 1.17437 0.81393 0.77122 0.31308 0.87675 0.84483 0.84522 -0.04227 0.01921 0.18556 1.17437 0.81396 0.77252 0.31695 0.76515 0.94935 0.85215 0.00364 -0.01200 0.18025 1.17430 0.81406 0.74414 0.56913 0.88218 0.95096 0.80743 0.06477 0.22089 0.22277 1.17449 0.81393 0.73357 0.77108 0.85333 0.83531 0.83765 0.14318 0.02021 0.25165 1.17430 0.81411 0.74794 0.52559 0.88053 0.94409 0.81808 0.02682 0.15840 0.20385 1.17438 0.81410 0.73979 0.66650 0.88688 0.80177 0.91157 0.10805 0.14258 0.17457 1.17463 0.81398 0.77829 0.62044 0.83551 0.65249 1.00208 0.07425 0.05605 0.19309 1.17437 0.81435 0.74778 0.66926 0.93954 0.96466 0.72579 0.18503 0.21838 0.07081 0.50469 0.19786 0.50746 0.21749 0.51166 0.23365 0.51010 0.27868 0.51419 0.24410 0.51426 0.24623 0.51219 0.28007 0.51399 0.24999 0.51235 0.26586 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br O O O C C C C C C C C C H H H H H H H H H -0.004360 -0.262778 -0.261099 -0.267459 0.538443 0.198086 0.183653 -0.450625 -0.434389 -0.293709 -0.420190 -0.200800 -0.509957 0.297445 0.275055 0.254691 0.211222 0.241711 0.239511 0.207739 0.236021 0.221789 0.00000 4.67740333e-01 -1.14688424e-01 -6.60835571e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1889 -0.2915 -1.6797 2.0784 -76.0424 -91.1926 -84.1518 -3.1107 1.3259 2.1234 7.7532 -7.3970 -0.3562 -3.1107 1.3259 2.1234 124.5919 -50.6292 -88.5606 36.7978 -29.7879 -51.0431 33.3678 -27.2452 -32.5874 -7.0581 -2302.5183 -1322.5152 -487.0725 -50.3008 256.1839 71.2748 -208.7197 222.3531 -239.9041 -672.0434 -462.8099 -311.5904 -23.4477 108.7850 21.9430 0 -586.6324516 5.342E-9 4.234E-5 5.7643457,-5.4994937,-0.264852,-2.3127023,0.9857532,1.5786905 C01 [X(C9H9Br1O3)] 0.4677403 -0.1146884 -0.6608356 @ -0.000000342 -0.000004617 0.000009886 -0.000038024 -0.000077193 -0.000024972 0.000077914 -0.000028067 -0.000051490 -0.000062211 -0.000038790 -0.000036376 -0.000014565 -0.000016342 0.000021386 0.000034808 0.000079613 0.000001111 -0.000087665 -0.000089124 0.000028992 -0.000073786 -0.000007464 0.000040143 0.000101215 0.000000687 -0.000022465 -0.000081628 0.000044771 0.000036134 0.000071610 0.000113271 -0.000024270 0.000076217 0.000086596 -0.000016950 -0.000002697 0.000020435 -0.000031852 0.000030255 -0.000003930 -0.000007296 0.000020413 -0.000016288 -0.000003149 0.000028885 -0.000008257 0.000005380 -0.000018436 -0.000024667 0.000021423 -0.000024889 -0.000009839 0.000013253 -0.000023002 -0.000000172 0.000006057 0.000011679 -0.000022611 0.000014449 0.000003265 0.000003022 0.000000391 -0.000029016 -0.000001036 0.000020213 235.99849999999986 AuxInfo=1/0/N:13,8,10,11,12,5,9,6,7,1,4,2,3/CRV:2.3,3.3,6.3,7.3,8.3,9.3/rA:22BrOOOC3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;s2;s3s6;s5s6;s1s5;s7s9;s4s5;s2s3;s4;s8;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000232497 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H9BrO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.99849999999986 0 1 AuxInfo=1/0/N:13,8,10,11,12,5,9,6,7,1,4,2,3/CRV:2.3,3.3,6.3,7.3,8.3,9.3/rA:22BrOOOC3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;s2;s3s6;s5s6;s1s5;s7s9;s4s5;s2s3;s4;s8;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17876.inp" -scrdir="/scratch/" chk=000232497-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 000232497 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000049 0.085302 0.022689 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.632793e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 745.9995391012 149 343 149 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.99849999999986 AuxInfo=1/0/N:13,8,10,11,12,5,9,6,7,1,4,2,3/CRV:2.3,3.3,6.3,7.3,8.3,9.3/rA:22BrOOOC3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;s2;s3s6;s5s6;s1s5;s7s9;s4s5;s2s3;s4;s8;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.134413 0.000000 5.413974 2.405998 0.000000 4.669032 5.201283 6.396267 0.000000 2.953450 3.778687 4.216416 2.495130 0.000000 4.735894 1.416601 2.325136 4.211241 2.421984 0.000000 4.192479 2.321471 1.413761 5.088025 2.816727 1.411063 0.000000 4.280993 2.521096 3.644761 2.836257 1.428993 1.392058 2.450987 0.000000 1.973570 4.165855 3.748162 3.795277 1.414712 2.762859 2.389540 2.443192 0.000000 2.895286 3.643907 2.518740 4.965512 2.498379 2.450657 1.394730 2.880795 1.421472 0.000000 3.283887 5.057090 5.741969 1.463457 1.529677 3.810979 4.345827 2.538043 2.593274 3.913188 0.000000 6.500760 1.487471 1.491017 6.469677 4.682639 2.314105 2.311335 3.679969 4.641479 3.679885 6.119312 0.000000 5.062674 5.490897 6.632934 1.467738 3.125928 4.580888 5.397610 3.384488 4.236955 5.297071 2.439981 6.690543 0.000000 5.132228 2.857215 4.511264 2.449699 2.178910 2.186488 3.454697 1.093155 3.430407 3.973842 2.707043 4.243598 3.069341 0.000000 2.990074 4.499318 2.838719 5.939777 3.487668 3.447578 2.178405 3.972143 2.203559 1.091355 4.795834 4.229417 6.220394 5.065174 0.000000 3.592907 5.493051 6.196105 2.043072 2.175662 4.296178 4.827134 3.060593 3.100772 4.383910 1.105525 6.562432 3.330402 3.141234 5.221782 0.000000 2.803171 5.882529 6.272864 2.125514 2.179653 4.565955 4.864484 3.413985 2.764284 4.166412 1.109560 6.822900 2.628688 3.703486 4.883400 1.791034 0.000000 7.164601 2.121545 2.122381 7.164070 5.383517 3.054819 3.050837 4.360923 5.342266 4.358953 6.788879 1.102967 7.536374 4.848725 4.830643 7.087054 7.560291 0.000000 7.131878 2.122454 2.122667 6.989665 5.345253 3.030509 3.027194 4.330967 5.305580 4.329829 6.757823 1.103827 6.995636 4.821868 4.806271 7.322447 7.399106 1.840648 0.000000 4.848024 6.364938 7.226057 2.133382 3.580038 5.335160 5.946869 4.173169 4.450658 5.609041 2.713899 7.459706 1.110023 4.039829 6.413044 3.603099 2.426474 8.344548 7.750743 0.000000 6.154581 5.946255 7.367944 2.062274 4.069241 5.238700 6.210866 4.068058 5.265365 6.264217 3.354196 7.235863 1.101007 3.494189 7.223818 4.087265 3.631081 8.052298 7.475517 1.806766 0.000000 4.921203 4.740661 5.799720 2.142945 2.859930 3.885197 4.654613 2.911021 3.836962 4.675845 2.753212 5.846376 1.108881 2.773571 5.593403 3.774878 2.994939 6.764999 6.051876 1.806202 1.805248 0.000000 C9H9BrO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.99849999999986 AuxInfo=1/0/N:13,8,10,11,12,5,9,6,7,1,4,2,3/CRV:2.3,3.3,6.3,7.3,8.3,9.3/rA:22BrOOOC3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;s2;s3s6;s5s6;s1s5;s7s9;s4s5;s2s3;s4;s8;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.7180719 0.4055091 0.2700170 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 23076 LenC2= 4295 LenP2D= 14987. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 4.41D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 147 147 147 147 147 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -586.491256572073 -586.518317293405 -0.027060721332 -586.614421799336 -0.096104505930 -586.617770013712 -0.003348214376 -586.631683623908 -0.013913610196 -586.632397219143 -0.000713595235 -586.632428546213 -0.000031327070 -586.632435877193 -0.000007330980 -586.632436538998 -0.000000661805 -586.632436699927 -0.000000160930 -586.632436706254 -0.000000006327 -586.632436707882 -0.000000001628 -586.632436707947 -0.000000000065 -586.632436707962 -0.000000000015 -586.632436708 14 5.750944185632e+02 -2.857238571597e+03 9.495121772249e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=64220554. IVT= 87229 IEndB= 87229 NGot= 939524096 MDV= 876990968 LenX= 876990968 LenY= 876968326 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523723 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=64140071. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 67 vectors produced by pass 0 Test12= 6.95D-15 1.45D-09 XBig12= 3.35D+02 1.19D+01. AX will form 67 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.95D-15 1.45D-09 XBig12= 1.01D+02 2.15D+00. 66 vectors produced by pass 2 Test12= 6.95D-15 1.45D-09 XBig12= 8.78D-01 1.23D-01. 66 vectors produced by pass 3 Test12= 6.95D-15 1.45D-09 XBig12= 9.50D-04 4.03D-03. 51 vectors produced by pass 4 Test12= 6.95D-15 1.45D-09 XBig12= 1.32D-07 3.82D-05. 8 vectors produced by pass 5 Test12= 6.95D-15 1.45D-09 XBig12= 8.78D-12 2.79D-07. 2 vectors produced by pass 6 Test12= 6.95D-15 1.45D-09 XBig12= 1.17D-15 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 326 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.022 4.568 125.083 2.575 -5.959 65.490 312.589 17.425 238.652 7.502 -27.116 103.276 (Enter /mnt/data/applications/G09/g09/l716.exe) PT901.500S 2017-12-20T04:05:34.000+01:00 -18.82270 -18.82116 -18.77010 -10.02776 -9.98449 -9.98191 -9.97073 -9.95456 -9.93768 -9.93598 -9.93285 -9.92469 -1.03975 -0.95687 -0.93824 -0.81331 -0.75857 -0.71902 -0.69111 -0.66096 -0.62522 -0.59131 -0.57317 -0.55388 -0.48262 -0.47293 -0.47132 -0.45663 -0.43192 -0.42666 -0.41331 -0.39828 -0.39415 -0.37529 -0.37067 -0.34792 -0.34520 -0.32854 -0.32703 -0.32660 -0.30699 -0.27182 -0.26084 -0.25617 -0.22946 -0.21463 -0.19311 -0.05557 -0.05380 -0.04364 0.01721 0.03191 0.03879 0.04323 0.05316 0.05424 0.07390 0.08499 0.09465 0.10989 0.12194 0.13796 0.15013 0.15753 0.15823 0.16972 0.17059 0.18505 0.19062 0.19386 0.20897 0.22613 0.23306 0.23684 0.25509 0.26008 0.27192 0.27648 0.28832 0.30638 0.31019 0.32798 0.32983 0.33721 0.35797 0.35976 0.36945 0.37514 0.39311 0.39760 0.41724 0.42168 0.42386 0.42838 0.44591 0.44943 0.46681 0.48194 0.50567 0.52966 0.55159 0.58518 0.60265 0.61104 0.67872 0.71427 0.72290 0.74720 0.76917 0.79787 0.80109 0.81432 0.82525 0.85648 0.88738 0.92799 0.93026 0.96398 0.96703 0.99279 1.01378 1.02742 1.05666 1.06375 1.09138 1.09954 1.12040 1.13275 1.17143 1.17931 1.29924 1.33342 1.38669 1.65270 1.73263 1.74563 7.82027 22.25024 22.44391 22.49690 22.51246 22.55710 22.59216 22.65495 22.68711 22.77313 41.50500 41.51963 41.53336 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br O O O C C C C C C C C C H H H H H H H H H -0.004428 -0.262808 -0.261109 -0.267461 0.538424 0.198119 0.183627 -0.450536 -0.434331 -0.293755 -0.420177 -0.200775 -0.509972 0.297444 0.275071 0.254683 0.211215 0.241688 0.239520 0.207739 0.236023 0.221800 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br O O O C C C C C C C C C -0.004428 -0.262808 -0.261109 -0.267461 0.538424 0.198119 0.183627 -0.153092 -0.434331 -0.018684 0.045720 0.280433 0.155590 0.00000 6.47271783e-01 4.96908391e-02 4.97553821e-01 1.74021647e+02 4.56806592e+00 1.25083307e+02 2.57532355e+00 -5.95906456e+00 6.54897191e+01 -57.7562 -7.0878 -1.1067 -0.0008 -0.0007 -0.0005 6.0966 39.1991 75.3228 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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