Gaussian 09 GINC-KIMIK2075 CBGUSER 000093878 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 347.80829999999986 0 1 AuxInfo=1/0/N:12,11,7,9,5,4,6,8,10,1,2,3/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19BrBrBrC3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;s4;s1s4;s4;s2s7;s6;s3s8s9;s5;s5;s7;s9;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1432.inp" -scrdir="/scratch/" chk=000093878.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000093878 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 79 79 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 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 3 3 3 0 0 0 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 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 1 2 3 4 4 4 5 5 6 7 7 8 9 9 11 11 11 12 12 6 8 10 5 6 7 11 12 9 8 13 10 10 14 15 16 17 18 19 1.9006 1.9012 1.9009 1.4585 1.3949 1.3949 1.5163 1.3574 1.395 1.3951 1.0888 1.3949 1.3949 1.0881 1.0952 1.0949 1.0952 1.085 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 11 1 1 4 4 4 8 2 2 7 6 6 10 3 3 8 5 5 5 15 15 16 5 5 18 4 4 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 6 7 7 11 12 12 4 9 9 8 13 13 7 10 10 10 14 14 8 9 9 15 16 17 16 17 17 18 19 19 122.4242 117.5837 119.992 118.8907 122.3042 118.8008 122.1218 117.8689 120.0092 120.0037 119.9056 120.0907 117.0641 122.9396 119.9962 119.9928 119.9141 120.0931 122.9315 117.0622 120.0061 110.1979 110.5107 112.2956 108.3663 107.6925 107.6392 121.5368 121.1667 117.2965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 5 5 7 7 5 5 6 6 4 4 4 12 12 12 4 4 11 11 1 1 4 4 4 4 13 13 2 2 7 7 6 6 14 14 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 12 12 12 12 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 11 12 11 12 1 9 1 9 8 13 8 13 15 16 17 15 16 17 18 19 18 19 10 14 10 14 2 10 2 10 3 9 3 9 3 8 3 8 90.8046 -89.9617 -89.2321 90.0017 0.0382 179.9293 -179.9243 -0.0332 -179.9453 0.071 0.019 -179.9647 60.6134 -59.1281 -179.3313 -118.6476 121.6109 1.4077 -179.643 0.4013 -0.4085 179.6357 179.9147 -0.1014 0.0191 -179.997 179.9247 0.0094 -0.0916 179.9931 0.2225 -179.9337 -179.8673 -0.0235 179.8621 0.0093 -0.1218 -179.9746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 3486 NPrTT= 16699 LenC2= 3415 LenP2D= 12140. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 5.43D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00417 0.00559 0.01620 0.01927 0.02048 0.02119 0.02156 0.02156 0.02157 0.02160 0.02231 0.02533 0.02660 0.03501 0.06999 0.07099 0.13886 0.15687 0.15965 0.16001 0.16009 0.16052 0.16072 0.16394 0.18201 0.18694 0.19825 0.22238 0.23821 0.24495 0.24859 0.25002 0.25066 0.25086 0.29134 0.30779 0.34221 0.34272 0.34388 0.34932 0.35114 0.35312 0.35444 0.36415 0.42320 0.43987 0.45793 0.46307 0.47825 0.48553 0.53642 RFO step: Lambda=-1.08971554D-08. 1 2 0.00075354 0.00000023 0.00000013 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.70637 3.68500 3.68143 2.84120 2.68230 2.68481 2.87245 2.56955 2.66300 2.66670 2.06638 2.67094 2.67033 2.06446 2.09227 2.08788 2.08459 2.07092 2.07079 2.17703 2.06816 2.03790 2.04164 2.09476 2.14487 2.11146 2.03999 2.13053 2.13114 2.06578 2.08624 2.05920 2.13498 2.08900 2.09192 2.10144 2.08978 2.13988 2.05750 2.08580 1.92799 1.94886 1.93678 1.86685 1.89150 1.88943 2.11517 2.12552 2.04225 1.21307 -1.99306 -1.91270 1.16436 0.07739 -3.11844 -3.07978 0.00758 3.12091 -0.01296 -0.00611 -3.13999 1.03960 -1.03560 3.13788 -2.03545 2.17254 0.06284 -3.10887 0.05740 -0.03577 3.13049 3.08990 -0.04069 0.00044 -3.13015 -3.14147 -0.00335 -0.00768 3.13043 0.00283 -3.13363 -3.13513 0.01160 3.13628 -0.01020 -0.01623 3.12047 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -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 -0.00001 0.00001 -0.00001 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 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00092 -0.00091 -0.00092 -0.00091 0.00008 -0.00002 0.00008 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00007 0.00009 0.00007 0.00006 0.00008 0.00007 -0.00007 0.00007 -0.00006 0.00008 -0.00006 -0.00005 0.00002 0.00004 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 0.00009 0.00000 -0.00002 -0.00006 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00007 0.00001 -0.00007 0.00010 -0.00008 -0.00002 0.00001 -0.00008 0.00006 0.00004 -0.00005 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00006 -0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00011 -0.00018 -0.00032 -0.00039 0.00003 -0.00025 0.00024 -0.00004 0.00014 0.00018 -0.00006 -0.00002 0.00005 0.00006 0.00003 0.00013 0.00014 0.00010 -0.00015 0.00025 -0.00022 0.00018 -0.00018 -0.00014 0.00009 0.00013 0.00011 0.00011 0.00007 0.00007 -0.00013 -0.00007 -0.00013 -0.00006 0.00003 -0.00003 -0.00001 -0.00008 0.00011 -0.00001 -0.00003 -0.00006 0.00000 0.00003 -0.00001 0.00002 -0.00002 -0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00007 0.00003 -0.00010 0.00011 -0.00011 -0.00001 -0.00001 -0.00010 0.00009 0.00005 -0.00006 0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00004 -0.00001 0.00002 -0.00002 -0.00003 0.00007 -0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00103 -0.00109 -0.00124 -0.00130 0.00011 -0.00027 0.00032 -0.00005 0.00013 0.00020 -0.00007 0.00000 0.00012 0.00015 0.00010 0.00019 0.00021 0.00017 -0.00022 0.00032 -0.00028 0.00026 -0.00025 -0.00018 0.00011 0.00017 0.00013 0.00013 0.00006 0.00005 -0.00014 -0.00007 -0.00014 -0.00007 0.00002 -0.00005 -0.00004 -0.00011 3.70648 3.68499 3.68140 2.84114 2.68230 2.68484 2.87244 2.56957 2.66298 2.66665 2.06639 2.67096 2.67032 2.06446 2.09228 2.08789 2.08458 2.07093 2.07079 2.17710 2.06819 2.03780 2.04175 2.09465 2.14486 2.11145 2.03989 2.13063 2.13119 2.06572 2.08625 2.05921 2.13496 2.08901 2.09188 2.10143 2.08982 2.13987 2.05752 2.08578 1.92796 1.94893 1.93675 1.86681 1.89151 1.88945 2.11515 2.12555 2.04223 1.21204 -1.99414 -1.91394 1.16306 0.07750 -3.11870 -3.07946 0.00753 3.12105 -0.01275 -0.00618 -3.13998 1.03972 -1.03546 3.13798 -2.03526 2.17275 0.06300 -3.10909 0.05771 -0.03605 3.13075 3.08966 -0.04088 0.00056 -3.12998 -3.14133 -0.00323 -0.00762 3.13049 0.00269 -3.13370 -3.13526 0.01153 3.13630 -0.01025 -0.01627 3.12036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000007 0.002319 0.000754 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.502110e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 4 4 5 5 6 7 7 8 9 9 11 11 11 12 12 6 8 10 5 6 7 11 12 9 8 13 10 10 14 15 16 17 18 19 1.9613 1.95 1.9481 1.5035 1.4194 1.4207 1.52 1.3597 1.4092 1.4112 1.0935 1.4134 1.4131 1.0925 1.1072 1.1049 1.1031 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 4 4 11 1 1 4 4 4 8 2 2 7 6 6 10 3 3 8 5 5 5 15 15 16 5 5 18 4 4 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 6 7 7 11 12 12 4 9 9 8 13 13 7 10 10 10 14 14 8 9 9 15 16 17 16 17 17 18 19 19 124.7346 118.4966 116.7631 116.9773 120.0208 122.8922 120.9779 116.8829 122.0706 122.1056 118.3602 119.5327 117.9836 122.3251 119.691 119.8581 120.4034 119.7355 122.6059 117.886 119.5075 110.4657 111.6615 110.9691 106.9624 108.375 108.2565 121.1901 121.7835 117.0122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 5 5 7 7 5 5 6 6 4 4 4 12 12 12 4 4 11 11 1 1 4 4 4 4 13 13 2 2 7 7 6 6 14 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 12 12 12 12 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 11 12 11 12 1 9 1 9 8 13 8 13 15 16 17 15 16 17 18 19 18 19 10 14 10 14 2 10 2 10 3 9 3 9 3 8 3 69.5037 -114.1938 -109.5896 66.7128 4.4342 -178.6734 -176.4582 0.4342 178.8152 -0.7424 -0.3503 -179.908 59.5644 -59.3358 179.7874 -116.6227 124.4771 3.6002 -178.125 3.2885 -2.0496 179.3639 177.0384 -2.3314 0.0255 -179.3444 -179.9927 -0.1922 -0.4401 179.3605 0.1621 -179.544 -179.6295 0.6644 179.6959 -0.5843 -0.93 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 347.80829999999986 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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 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21322 0.79673 1.18766 1.12619 1.35815 0.35930 0.31129 0.53546 0.01915 0.01922 0.02158 1.21395 0.79514 1.19639 1.11232 1.35763 0.36203 0.30860 0.53999 0.01618 0.00928 0.01778 1.21410 0.79429 0.96751 1.33829 1.35913 0.17980 0.48441 0.53965 0.00843 0.01448 0.01734 1.17429 0.81381 0.75823 0.38768 0.93728 0.91268 0.78791 -0.09311 -0.34738 0.19084 1.17440 0.81395 0.75576 0.39322 0.88392 0.77644 0.92163 -0.15407 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-627.4694 -322.1422 -4.4632 -3.1463 -57.8661 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.80829999999986 AuxInfo=1/0/N:12,11,7,9,5,4,6,8,10,1,2,3/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19BrBrBrC3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;s4;s1s4;s4;s2s7;s6;s3s8s9;s5;s5;s7;s9;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.718476 0.000000 5.737580 3.505892 0.000000 2.954206 4.248826 4.813527 0.000000 3.317582 5.385680 6.315969 1.503497 0.000000 1.961324 4.759616 4.221727 1.419411 2.589811 0.000000 4.255803 2.894182 4.268330 1.420741 2.513420 2.418554 0.000000 4.769325 1.950016 2.959794 2.478102 3.830667 2.810840 1.411156 0.000000 2.886541 4.268054 2.892594 2.474805 3.879321 1.409197 2.808407 2.441703 0.000000 4.223916 2.957670 1.948130 2.866448 4.368296 2.442412 2.442319 1.413399 1.413077 0.000000 3.595689 6.336271 7.128420 2.577687 1.520036 3.331645 3.573550 4.804856 4.623269 5.235953 0.000000 4.180682 5.829443 7.097834 2.480943 1.359748 3.581581 3.157818 4.496121 4.804270 5.180987 2.530671 0.000000 5.118201 2.966978 5.129531 2.165669 2.681679 3.409399 1.093480 2.169858 3.901878 3.431142 3.699117 3.025454 0.000000 2.961516 5.130380 2.968666 3.460670 4.763795 2.176593 3.900801 3.431386 1.092466 2.172936 5.385395 5.691702 4.994281 0.000000 4.290778 5.992684 7.008400 2.857821 2.171002 3.691477 3.504348 4.649247 4.790372 5.193042 1.107184 3.231131 3.518528 5.604100 0.000000 2.911915 6.823359 7.073665 2.873663 2.184274 3.136333 4.072229 5.126073 4.409075 5.264053 1.104859 3.285496 4.442123 4.983765 1.777734 0.000000 4.346297 7.207497 8.190739 3.515718 2.174280 4.323518 4.457315 5.768138 5.661777 6.277601 1.103116 2.656453 4.403310 6.408588 1.792414 1.789190 0.000000 4.873093 6.791274 8.181645 3.491814 2.143194 4.552341 4.171522 5.542846 5.835711 6.256032 2.773812 1.095883 3.899435 6.689104 3.512505 3.575286 2.436896 0.000000 4.527853 5.493997 6.833196 2.715258 2.149270 3.744181 3.107909 4.293450 4.777354 5.009948 3.536288 1.095816 2.970982 5.668834 4.165407 4.216873 3.750684 1.868853 0.000000 0.5234890 0.2083269 0.1533684 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= 136 136 137 137 137 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3486 NPrTT= 16699 LenC2= 3414 LenP2D= 12067. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 6.04D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 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= 136 136 137 137 137 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -386.564968174716 -386.616022927977 -0.051054753261 -386.756968574409 -0.140945646432 -386.759706287559 -0.002737713150 -386.764600381275 -0.004894093716 -386.765351891696 -0.000751510421 -386.765382497483 -0.000030605786 -386.765387321731 -0.000004824248 -386.765387611580 -0.000000289850 -386.765387715750 -0.000000104169 -386.765387718257 -0.000000002508 -386.765387718742 -0.000000000484 -386.765387718804 -0.000000000062 -386.765387718799 0.000000000005 -386.765387719 14 3.588214854189e+02 -2.011193706924e+03 7.010060278600e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=46074837. IVT= 76539 IEndB= 76539 NGot= 402653184 MDV= 357892315 LenX= 357892315 LenY= 357873105 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.83072754e-01 2.10692725e-01 1.35190594e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.014225237 -0.013802959 0.000235855 0.014460166 0.013693960 -0.000043265 0.018972684 -0.004401578 0.000205623 -0.008406280 0.003590812 -0.000434496 -0.039228407 0.010274280 -0.003561799 0.011821006 -0.000611939 0.001139819 0.004605662 0.003880064 0.001037460 0.000189932 0.005848214 -0.000162252 -0.000253247 -0.011905846 0.000131351 0.001417820 -0.003526168 0.000218422 0.004546657 -0.001856808 -0.000168796 0.008738410 -0.001301783 -0.000687374 -0.001536038 0.002133820 -0.000409289 0.001949745 -0.002783342 -0.000115892 0.004008622 0.004011982 0.006534874 0.001317970 -0.005149658 0.006386164 -0.004095454 0.001105100 -0.003101764 -0.006474639 0.001925972 0.000090843 0.002190627 -0.001124124 -0.007295484 0.039228407 0.008031632 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -386.774513744422 -386.774532618207 -0.000018873785 -386.774532518215 0.000000099992 -386.774532678374 -0.000000160159 -386.774532688198 -0.000000009824 -386.774532689311 -0.000000001114 -386.774532689354 -0.000000000042 -386.774532689361 -0.000000000008 -386.774532689361 0.000000000000 -386.774532689 9 3.582235961020e+02 -1.992935669278e+03 6.922289935819e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=46074837. IVT= 76539 IEndB= 76539 NGot= 402653184 MDV= 357892315 LenX= 357892315 LenY= 357873105 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= 9453 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 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 -9.990632 -9.988117 -9.985806 -9.953959 -9.948298 -9.944016 -9.937049 -9.905445 -9.901899 -0.840314 -0.793457 -0.772662 -0.755871 -0.738236 -0.692889 -0.672856 -0.632043 -0.587406 -0.565116 -0.507720 -0.463558 -0.460163 -0.429264 -0.419603 -0.404389 -0.396380 -0.376618 -0.375404 -0.366710 -0.344851 -0.337828 -0.322576 -0.316878 -0.294681 -0.281580 -0.268680 -0.266977 -0.256392 -0.246826 -0.235831 -0.225604 -0.085944 -0.075149 -0.074191 -0.060627 -0.038630 -0.026056 0.019150 0.034591 0.041336 0.044718 0.045756 0.049570 0.058519 0.063365 0.076073 0.076714 0.109945 0.120896 0.127623 0.134484 0.147226 0.156061 0.168035 0.175545 0.183122 0.200797 0.206709 0.218428 0.229463 0.256451 0.269601 0.277943 0.292397 0.314019 0.315029 0.328988 0.334726 0.339801 0.347274 0.352205 0.362297 0.371348 0.373155 0.390761 0.395554 0.405607 0.407844 0.422223 0.424688 0.429550 0.430932 0.437166 0.452433 0.455923 0.470806 0.482907 0.498318 0.514558 0.516907 0.549174 0.558191 0.570629 0.576506 0.615842 0.705680 0.726673 0.734110 0.770717 0.834948 0.884282 0.925106 0.937931 0.979493 0.982785 0.985459 1.048813 1.064748 1.090773 1.108558 1.162997 1.194040 1.255828 1.270180 1.361926 6.830947 8.076101 8.723237 22.249792 22.459752 22.531548 22.564360 22.611971 22.648481 22.653761 22.680414 22.768146 15.957013 15.956713 15.956210 15.954322 15.953818 15.953680 15.956500 15.955586 15.955860 1.325816 0.941058 0.872391 0.899192 1.131612 1.472541 1.440240 1.424694 1.466173 1.463698 1.314189 1.290484 1.132638 1.210279 1.139944 1.061540 1.067962 0.994888 0.976377 1.123999 1.212016 1.179808 1.207889 0.966101 0.846532 0.750689 0.785042 0.776528 0.777721 1.068675 1.098318 1.093059 1.375034 1.494965 1.427488 1.459178 1.464344 1.453109 0.319920 0.346264 0.293927 0.529704 0.357730 0.387148 0.565586 0.321445 0.419246 0.930914 0.979378 1.042151 0.994138 1.423282 1.363324 1.029967 1.195480 1.046949 0.844960 1.147937 0.888908 1.040638 1.355194 1.296187 1.474502 1.296891 1.426397 1.341502 1.284429 1.421161 1.717976 1.292269 1.553696 1.471490 1.618335 1.439706 1.829073 1.587707 2.280929 1.633584 1.835337 1.773142 1.376876 1.554605 2.001277 1.129069 1.649318 1.303362 1.290883 1.232236 1.412768 1.687835 1.523167 2.735579 2.529158 2.783054 3.229892 1.973209 1.888017 1.843181 2.157204 2.042255 2.428592 2.619153 3.134560 3.008407 2.860761 2.916512 2.995403 2.888249 2.835474 2.675403 2.703577 2.727692 2.626803 2.727231 2.674206 2.896399 3.210444 3.547575 3.672517 57.397972 57.399348 57.393630 57.399096 57.389823 57.394508 57.389591 57.394000 57.378946 3.582235961020D+02 PT1137S 2017-06-29T21:34:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br Br C C C C C C C C C H H H H H H H 0.052037 0.070703 0.082555 0.477785 0.302051 -0.450676 -0.344374 -0.166231 -0.122562 -0.191029 -0.797607 -0.658554 0.284654 0.280234 0.233080 0.245230 0.234559 0.233288 0.234856 0.00000 -9.94402 -9.93705 -9.90544 -9.90190 -0.84031 -0.79346 -0.77266 -0.75587 -0.73824 -0.69289 -0.67286 -0.63204 -0.58741 -0.56512 -0.50772 -0.46356 -0.46016 -0.42926 -0.41960 -0.40439 -0.39638 -0.37662 -0.37540 -0.36671 -0.34485 -0.33783 -0.32258 -0.31688 -0.29468 -0.28158 -0.26868 -0.26698 -0.25639 -0.24683 -0.23583 -0.22560 -0.08594 -0.07515 -0.07419 -0.06063 -0.03863 -0.02606 0.01915 0.03459 0.04134 0.04472 0.04576 0.04957 0.05852 0.06336 0.07607 0.07671 0.10995 0.12090 0.12762 0.13448 0.14723 0.15606 0.16804 0.17554 0.18312 0.20080 0.20671 0.21843 0.22946 0.25645 0.26960 0.27794 0.29240 0.31402 0.31503 0.32899 0.33473 0.33980 0.34727 0.35220 0.36230 0.37135 0.37316 0.39076 0.39555 0.40561 0.40784 0.42222 0.42469 0.42955 0.43093 0.43717 0.45243 0.45592 0.47081 0.48291 0.49832 0.51456 0.51691 0.54917 0.55819 0.57063 0.57651 0.61584 0.70568 0.72667 0.73411 0.77072 0.83495 0.88428 0.92511 0.93793 0.97949 0.98279 0.98546 1.04881 1.06475 1.09077 1.10856 1.16300 1.19404 1.25583 1.27018 1.36193 6.83095 8.07610 8.72324 22.24979 22.45975 22.53155 22.56436 22.61197 22.64848 22.65376 22.68041 22.76815 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 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 -9.99063 -9.98812 -9.98581 -9.95396 -9.94830 -9.94402 -9.93705 -9.90544 -9.90190 -0.84031 -0.79346 -0.77266 -0.75587 -0.73824 -0.69289 -0.67286 -0.63204 -0.58741 -0.56512 -0.50772 -0.46356 -0.46016 -0.42926 -0.41960 -0.40439 -0.39638 -0.37662 -0.37540 -0.36671 -0.34485 -0.33783 -0.32258 -0.31688 -0.29468 -0.28158 -0.26868 -0.26698 -0.25639 -0.24683 -0.23583 -0.22560 -0.08594 -0.07515 -0.07419 -0.06063 -0.03863 -0.02606 0.01915 0.03459 0.04134 0.04472 0.04576 0.04957 0.05852 0.06336 0.07607 0.07671 0.10995 0.12090 0.12762 0.13448 0.14723 0.15606 0.16804 0.17554 0.18312 0.20080 0.20671 0.21843 0.22946 0.25645 0.26960 0.27794 0.29240 0.31402 0.31503 0.32899 0.33473 0.33980 0.34727 0.35220 0.36230 0.37135 0.37316 0.39076 0.39555 0.40561 0.40784 0.42222 0.42469 0.42955 0.43093 0.43717 0.45243 0.45592 0.47081 0.48291 0.49832 0.51456 0.51691 0.54917 0.55819 0.57063 0.57651 0.61584 0.70568 0.72667 0.73411 0.77072 0.83495 0.88428 0.92511 0.93793 0.97949 0.98279 0.98546 1.04881 1.06475 1.09077 1.10856 1.16300 1.19404 1.25583 1.27018 1.36193 6.83095 8.07610 8.72324 22.24979 22.45975 22.53155 22.56436 22.61197 22.64848 22.65376 22.68041 22.76815 -0.00018 -0.00015 0.00037 -0.00016 -0.00009 -0.00014 -0.00027 -0.00014 0.00001 0.11107 0.28175 0.11502 0.37852 0.17035 -0.15061 -0.21202 -0.02782 0.01535 0.11928 0.09266 0.01076 -0.08125 -0.04211 -0.01261 0.00911 -0.09880 -0.00035 0.00194 -0.02065 -0.04386 -0.00838 -0.00760 0.00388 -0.00016 0.00116 -0.00163 -0.00242 0.00194 0.00012 0.00155 0.00118 -0.06317 0.02197 -0.02205 -0.17051 0.03029 -0.07075 0.02123 -0.00096 0.01906 0.00427 0.01863 0.00312 0.00087 0.00452 0.00630 -0.00230 0.03599 0.01808 -0.04002 0.00661 -0.03122 0.05407 0.05417 -0.01206 0.04219 0.05772 0.05117 0.00268 -0.11114 -0.00128 0.05999 0.00981 -0.00020 -0.00940 -0.00553 -0.06150 0.02373 -0.01662 0.07164 0.01847 0.03797 0.08942 0.08900 -0.06008 0.01078 -0.03151 0.00049 0.02865 -0.03942 -0.03609 0.01360 0.00972 0.01010 -0.01201 -0.01432 -0.00807 0.03896 0.01206 0.00221 -0.02515 -0.01969 0.00269 -0.03561 0.00190 0.10477 0.05435 0.08144 0.05775 0.03615 -0.05635 0.00665 0.00635 0.03675 -0.03027 -0.00064 -0.02878 -0.01135 -0.02268 0.00425 0.01281 -0.00840 0.02228 -0.00102 0.00352 0.86139 -2.15016 -0.45426 0.02653 0.00955 -0.04869 -0.01147 0.01211 0.00443 0.03861 0.01481 0.02776 -0.00027 -0.00016 -0.00141 0.00135 0.00067 -0.00039 0.00170 0.00118 0.00060 0.05763 0.16059 0.07823 0.24295 0.12000 -0.11695 -0.17802 -0.02764 0.01950 0.13965 0.10473 0.00963 -0.08171 -0.04948 -0.03468 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-0.27924 0.44908 -0.06392 -0.02912 -0.99186 0.42287 0.78636 -1.28312 0.63102 0.40063 -0.34174 0.41642 0.01408 0.06349 -0.14647 0.01453 -0.04721 -0.45935 0.38861 -0.16839 0.43947 0.35839 0.25090 0.19268 -0.26919 -0.03735 -0.37744 -0.20801 0.15293 0.15938 -0.49192 0.61656 -0.35627 0.78270 1.10924 -0.45843 0.27424 2.65124 0.02099 0.55021 -0.72819 0.69996 -0.02377 -0.75023 0.73912 -0.31434 -0.22519 0.26492 -0.46851 -0.22487 -0.49377 0.16789 -0.11222 -0.04786 2.92190 -1.90578 2.11805 -0.94219 0.27061 -0.14676 -0.00190 -0.07608 0.00850 -0.09241 -0.04369 0.08555 -0.07349 -0.04635 0.09237 -0.00492 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 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21481 0.78995 1.18517 1.11839 1.35569 0.37724 0.32566 0.54656 0.01784 0.01672 0.02079 1.21546 0.78985 1.18423 1.11770 1.35109 0.36645 0.32687 0.53955 0.01621 0.00922 0.01812 1.21560 0.78951 0.95240 1.34035 1.35960 0.18573 0.49505 0.54453 0.00839 0.01473 0.01772 1.17438 0.81388 0.75554 0.44951 0.91990 0.89235 0.77927 -0.08173 -0.32929 0.19120 1.17445 0.81399 0.75756 0.39045 0.86138 0.78356 0.91239 -0.13087 0.18170 -0.08207 1.17451 0.81383 0.73873 0.77108 0.85655 0.84107 0.82677 0.09728 0.01824 0.28044 1.17439 0.81392 0.75489 0.54742 0.88949 0.94597 0.77617 -0.02766 0.23019 0.22409 1.17449 0.81397 0.74061 0.69093 0.86786 0.83773 0.83106 0.01604 -0.06268 0.25200 1.17437 0.81400 0.75663 0.50393 0.88989 0.94623 0.78423 -0.11477 0.17988 0.20189 1.17449 0.81398 0.74105 0.70166 0.78945 0.91071 0.83463 -0.00302 -0.03107 0.25298 1.17421 0.81427 0.72415 0.73994 0.91125 0.93488 0.88067 0.20210 0.23045 0.17809 1.17444 0.81417 0.75344 0.61059 0.91911 0.77588 0.91936 0.25700 0.26024 0.17738 0.50944 0.20714 0.50804 0.21247 0.50694 0.25792 0.50621 0.24803 0.50956 0.25996 0.51241 0.25879 0.51167 0.25459 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br Br C C C C C C C C C H H H H H H H 0.031175 0.065255 0.076401 0.435001 0.337465 -0.418505 -0.328873 -0.162017 -0.136276 -0.184866 -0.790004 -0.661592 0.283426 0.279483 0.235143 0.245752 0.230481 0.228807 0.233741 0.00000 -7.16736667e-01 2.54395969e-01 1.37182988e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8218 0.6466 0.3487 1.9643 -96.7932 -96.3827 -99.1164 -4.5018 -0.7761 -1.2339 0.6375 1.0481 -1.6857 -4.5018 -0.7761 -1.2339 -135.9492 28.1670 -3.8587 -34.8419 15.4144 2.7870 -46.8427 14.4990 0.0005 0.7843 -3404.9732 -1569.7414 -311.9009 -200.2533 74.3851 -128.4914 105.9922 87.6313 117.8943 -818.6345 -657.8102 -328.6013 21.3570 22.0337 -61.9162 0 -386.7745327 6.04E-9 1.211E-5 0.474,0.7792461,-1.2532462,-3.3469434,-0.5770045,-0.9173736 C01 [X(C9H7Br3)] -0.7167367 0.254396 0.137183 @ -0.000011855 -0.000005294 -0.000002365 -0.000000039 -0.000001196 0.000002342 -0.000005042 0.000002699 -0.000008515 -0.000039125 0.000002273 0.000002255 -0.000001014 -0.000009920 0.000012196 0.000031755 0.000037952 0.000004354 0.000030719 -0.000014812 -0.000005596 -0.000018442 0.000016531 -0.000002120 -0.000001370 -0.000014343 -0.000005924 0.000004859 -0.000012134 -0.000001223 -0.000003688 -0.000003464 -0.000009858 0.000023484 0.000020708 0.000003097 -0.000004711 0.000002445 0.000001191 -0.000003011 0.000000060 -0.000007432 0.000005160 -0.000003180 0.000005707 0.000003785 -0.000009577 0.000006414 0.000003349 -0.000002581 0.000002450 -0.000007935 -0.000003744 0.000002290 -0.000006877 -0.000002423 0.000000736 347.80829999999986 AuxInfo=1/0/N:12,11,7,9,5,4,6,8,10,1,2,3/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19BrBrBrC3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;s4;s1s4;s4;s2s7;s6;s3s8s9;s5;s5;s7;s9;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000093878 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H7Br3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 347.80829999999986 0 1 AuxInfo=1/0/N:12,11,7,9,5,4,6,8,10,1,2,3/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19BrBrBrC3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;s4;s1s4;s4;s2s7;s6;s3s8s9;s5;s5;s7;s9;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5240.inp" -scrdir="/scratch/" chk=000093878-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000093878 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 79 79 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 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 3 3 3 0 0 0 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 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| 0.000091 0.000035 0.036320 0.014115 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.538340e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 555.7085460387 137 301 137 41 41 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.80829999999986 AuxInfo=1/0/N:12,11,7,9,5,4,6,8,10,1,2,3/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19BrBrBrC3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;s4;s1s4;s4;s2s7;s6;s3s8s9;s5;s5;s7;s9;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.718476 0.000000 5.737580 3.505891 0.000000 2.954206 4.248825 4.813527 0.000000 3.317582 5.385679 6.315968 1.503496 0.000000 1.961324 4.759616 4.221727 1.419410 2.589811 0.000000 4.255803 2.894182 4.268331 1.420742 2.513420 2.418555 0.000000 4.769326 1.950015 2.959794 2.478102 3.830667 2.810841 1.411157 0.000000 2.886540 4.268053 2.892594 2.474805 3.879321 1.409197 2.808407 2.441703 0.000000 4.223916 2.957669 1.948130 2.866448 4.368295 2.442412 2.442320 1.413399 1.413077 0.000000 3.595689 6.336271 7.128419 2.577687 1.520037 3.331645 3.573549 4.804856 4.623268 5.235952 0.000000 4.180682 5.829443 7.097833 2.480943 1.359748 3.581581 3.157817 4.496121 4.804270 5.180987 2.530671 0.000000 5.118201 2.966978 5.129531 2.165669 2.681678 3.409399 1.093479 2.169858 3.901877 3.431142 3.699117 3.025453 0.000000 2.961516 5.130379 2.968666 3.460670 4.763795 2.176593 3.900802 3.431387 1.092467 2.172936 5.385395 5.691702 4.994280 0.000000 4.290778 5.992684 7.008400 2.857821 2.171002 3.691477 3.504347 4.649247 4.790371 5.193041 1.107184 3.231132 3.518528 5.604100 0.000000 2.911916 6.823359 7.073665 2.873662 2.184274 3.136334 4.072230 5.126074 4.409075 5.264053 1.104859 3.285496 4.442123 4.983765 1.777735 0.000000 4.346298 7.207497 8.190739 3.515718 2.174281 4.323518 4.457315 5.768138 5.661777 6.277601 1.103117 2.656454 4.403309 6.408588 1.792414 1.789190 0.000000 4.873094 6.791274 8.181645 3.491814 2.143194 4.552341 4.171521 5.542846 5.835711 6.256032 2.773813 1.095883 3.899435 6.689105 3.512506 3.575286 2.436896 0.000000 4.527853 5.493996 6.833196 2.715259 2.149270 3.744181 3.107908 4.293449 4.777354 5.009948 3.536289 1.095817 2.970981 5.668834 4.165408 4.216873 3.750685 1.868853 0.000000 C9H7Br3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.80829999999986 AuxInfo=1/0/N:12,11,7,9,5,4,6,8,10,1,2,3/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19BrBrBrC3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;s4;s1s4;s4;s2s7;s6;s3s8s9;s5;s5;s7;s9;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.5234890 0.2083269 0.1533684 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= 3486 NPrTT= 16699 LenC2= 3414 LenP2D= 12067. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 6.04D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 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= 137 137 137 137 137 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -386.592196115635 -386.636222873882 -0.044026758246 -386.765887581556 -0.129664707674 -386.770079692856 -0.004192111300 -386.774067639643 -0.003987946787 -386.774466802508 -0.000399162866 -386.774500281961 -0.000033479452 -386.774506734577 -0.000006452616 -386.774506946179 -0.000000211602 -386.774507092941 -0.000000146762 -386.774507095139 -0.000000002198 -386.774507095644 -0.000000000505 -386.774507095664 -0.000000000020 -386.774507095653 0.000000000012 -386.774507096 14 3.582234883638e+02 -1.992935348969e+03 6.922288074706e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=46075057. IVT= 76759 IEndB= 76759 NGot= 402653184 MDV= 357892095 LenX= 357892095 LenY= 357872885 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652853 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=46004193. 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.56D-15 1.67D-09 XBig12= 3.90D+02 1.00D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.56D-15 1.67D-09 XBig12= 6.92D+01 1.62D+00. 57 vectors produced by pass 2 Test12= 6.56D-15 1.67D-09 XBig12= 1.01D+00 1.99D-01. 57 vectors produced by pass 3 Test12= 6.56D-15 1.67D-09 XBig12= 2.00D-03 6.45D-03. 45 vectors produced by pass 4 Test12= 6.56D-15 1.67D-09 XBig12= 3.19D-07 6.75D-05. 8 vectors produced by pass 5 Test12= 6.56D-15 1.67D-09 XBig12= 6.56D-11 7.91D-07. 2 vectors produced by pass 6 Test12= 6.56D-15 1.67D-09 XBig12= 7.82D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 283 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.132 -4.272 154.053 2.704 -7.559 75.011 367.584 2.810 280.724 8.418 -22.534 122.405 (Enter /mnt/data/applications/G09/g09/l716.exe) PT712.400S 2017-06-29T21:37:39.000+02:00 -9.99063 -9.98812 -9.98581 -9.95396 -9.94830 -9.94402 -9.93704 -9.90544 -9.90191 -0.84032 -0.79346 -0.77266 -0.75588 -0.73824 -0.69289 -0.67286 -0.63204 -0.58741 -0.56512 -0.50772 -0.46356 -0.46016 -0.42927 -0.41961 -0.40439 -0.39639 -0.37662 -0.37541 -0.36671 -0.34486 -0.33783 -0.32258 -0.31688 -0.29468 -0.28158 -0.26869 -0.26698 -0.25639 -0.24683 -0.23583 -0.22561 -0.08595 -0.07515 -0.07420 -0.06063 -0.03863 -0.02606 0.01914 0.03453 0.04134 0.04466 0.04576 0.04956 0.05844 0.06335 0.07607 0.07669 0.10994 0.12090 0.12761 0.13448 0.14722 0.15606 0.16803 0.17554 0.18312 0.20081 0.20669 0.21843 0.22946 0.25644 0.26959 0.27794 0.29238 0.31402 0.31505 0.32900 0.33473 0.33980 0.34728 0.35219 0.36229 0.37135 0.37317 0.39074 0.39556 0.40562 0.40784 0.42223 0.42469 0.42956 0.43093 0.43716 0.45241 0.45593 0.47083 0.48290 0.49834 0.51456 0.51693 0.54917 0.55819 0.57063 0.57651 0.61579 0.70569 0.72667 0.73413 0.77070 0.83493 0.88428 0.92510 0.93794 0.97948 0.98276 0.98546 1.04883 1.06475 1.09078 1.10856 1.16301 1.19404 1.25580 1.27017 1.36193 6.83093 8.07605 8.72322 22.24979 22.45975 22.53155 22.56436 22.61196 22.64848 22.65376 22.68042 22.76814 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br Br C C C C C C C C C H H H H H H H 0.031183 0.065250 0.076376 0.435092 0.337467 -0.418589 -0.328879 -0.162116 -0.136325 -0.184717 -0.790031 -0.661603 0.283428 0.279510 0.235167 0.245781 0.230490 0.228785 0.233731 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br Br C C C C C C C C C 0.031183 0.065250 0.076376 0.435092 0.337467 -0.418589 -0.045452 -0.162116 0.143185 -0.184717 -0.078593 -0.199087 0.00000 -5.96262019e-01 4.66899290e-01 1.54646206e-01 2.15131554e+02 -4.27215287e+00 1.54053337e+02 2.70440368e+00 -7.55905176e+00 7.50109543e+01 -4.9958 -0.0004 -0.0003 -0.0002 5.0168 7.0073 37.0117 49.3531 92.1533 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.9633 49.3225 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