Gaussian 09 GINC-KIMIK2099 CBGUSER 000017663 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.93439999999987 0 1 AuxInfo=1/0/N:11,12,13,14,9,10,6,7,5,8,15,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,10.3,11.3/rA:29BrClClNCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s2s6;s3s7;s8;s8;s11;s12;s1s13s14;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6694.inp" -scrdir="/scratch/" chk=000017663.chk nprocshared=8 mem=21GB #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 000017663 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 79 35 35 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 9 10 5 6 7 8 16 17 9 18 19 10 20 21 11 12 22 23 24 25 13 26 14 27 15 28 15 29 1.89 1.7798 1.7798 1.4624 1.4624 1.4625 1.5056 1.0938 1.0992 1.5209 1.094 1.0981 1.5209 1.0935 1.098 1.3879 1.3879 1.0945 1.0907 1.0945 1.0901 1.3948 1.0863 1.3949 1.0864 1.3948 1.087 1.3948 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 5 6 4 4 4 8 8 16 4 4 4 9 9 18 4 4 4 10 10 20 5 5 11 2 2 2 6 6 22 3 3 3 7 7 24 8 8 13 8 8 14 11 11 15 12 12 15 1 1 13 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 12 12 6 22 23 22 23 23 7 24 25 24 25 25 13 26 26 14 27 27 15 28 28 15 29 29 13 14 14 110.4575 110.4555 110.4523 111.8739 112.5894 111.5482 104.8959 109.6911 105.8714 110.0067 111.2021 111.4992 105.4883 109.9893 108.4733 109.994 111.6479 111.4343 104.997 110.5125 108.0567 119.5058 119.4912 121.0029 110.2937 107.7719 103.4865 111.9376 113.6945 109.1827 110.2811 107.7496 103.5987 111.8566 113.8338 109.0537 119.4945 121.1668 119.3383 119.4999 121.3892 119.1044 120.0072 119.0758 120.917 119.9991 119.0799 120.9207 120.0094 119.9943 119.9964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 16 16 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 12 12 5 5 11 11 8 8 26 26 8 8 27 27 11 11 28 28 12 12 29 29 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 8 16 17 8 16 17 9 18 19 9 18 19 10 20 21 10 20 21 11 12 11 12 11 12 2 22 23 2 22 23 2 22 23 3 24 25 3 24 25 3 24 25 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 1 14 1 14 1 13 1 13 -60.0025 -177.8455 63.2894 177.5049 59.6619 -59.2031 -178.9265 64.5819 -56.6218 -56.4321 -172.9237 65.8727 -58.9246 -175.0713 63.9932 178.5798 62.4331 -58.5024 -89.9222 89.9999 32.4291 -147.6488 145.7425 -34.3354 -179.3272 -59.3426 64.9622 -59.3084 60.6762 -175.019 57.479 177.4636 -58.2316 -179.3272 -59.4327 64.7427 -59.0704 60.8242 -175.0005 57.2147 177.1093 -58.7154 179.9198 0.1255 -0.0011 -179.7954 -179.9243 1.0099 -0.0034 -179.0693 0.0068 -179.942 179.8049 -0.1439 0.0023 -179.8147 179.0896 -0.7274 -179.9846 -0.008 -0.0367 179.9399 179.98 0.0034 -0.2064 179.8169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 174 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 29 29 29 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= 7875 NPrTT= 37741 LenC2= 7089 LenP2D= 22834. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 195 RedAO= T EigKep= 7.95D-04 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00181 0.00365 0.00486 0.00514 0.00885 0.01611 0.01739 0.02157 0.02158 0.02160 0.02163 0.02178 0.02212 0.02234 0.02276 0.04495 0.04795 0.04918 0.05094 0.05523 0.05689 0.05722 0.05833 0.05923 0.06627 0.09119 0.09367 0.10126 0.12396 0.13100 0.13457 0.15439 0.15683 0.15909 0.15996 0.16005 0.16023 0.16035 0.16139 0.18040 0.19666 0.20476 0.20952 0.21695 0.22007 0.22186 0.22370 0.22635 0.23383 0.24251 0.24936 0.25105 0.25709 0.27760 0.30338 0.30743 0.32651 0.33736 0.33929 0.34022 0.34306 0.34389 0.34414 0.34421 0.34683 0.34791 0.34983 0.35164 0.35210 0.35246 0.35502 0.36711 0.37252 0.42286 0.42607 0.42993 0.46612 0.46842 0.47446 0.49368 RFO step: Lambda=-1.58931768D-08. 1 2 0.00108608 0.00000050 0.00000027 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.71310 3.57758 3.58113 2.79954 2.79763 2.79640 2.88447 2.09386 2.11013 2.90005 2.08598 2.10232 2.90220 2.08735 2.10088 2.67846 2.67474 2.07695 2.08033 2.07790 2.07990 2.66756 2.07018 2.67307 2.07276 2.66691 2.06713 2.66243 2.06685 2.01206 2.00241 2.02050 1.97991 1.86994 1.95012 1.89998 1.90553 1.85315 1.91210 1.90155 1.96219 1.89712 1.91575 1.87373 1.90895 1.91487 1.95924 1.90311 1.91390 1.86269 2.10731 2.10397 2.07131 1.91130 1.85428 1.83786 1.94965 1.96960 1.93401 1.91535 1.85215 1.84191 1.95334 1.96509 1.92916 2.11314 2.07631 2.09370 2.11454 2.09203 2.07662 2.07545 2.10547 2.10227 2.07345 2.10509 2.10462 2.08139 2.08333 2.11845 -1.18885 2.99713 0.97428 2.68026 0.58305 -1.43980 2.43427 0.36093 -1.71385 -1.44249 2.76736 0.69257 -1.57395 2.62249 0.55454 2.29875 0.21201 -1.85594 -0.76342 2.41555 1.31665 -1.78756 -2.95064 0.22834 3.08474 -1.14917 1.04369 -1.12238 0.92690 3.11976 0.92220 2.97148 -1.11885 3.09135 -1.14036 1.04537 -1.09786 0.95361 3.13935 0.93584 2.98731 -1.11014 -3.09882 0.05260 0.00608 -3.12568 3.09789 -0.04572 -0.00708 3.13249 -0.00133 3.13982 3.13033 -0.01170 0.00330 3.13860 -3.13629 -0.00099 -3.13792 -0.00262 0.00411 3.13942 3.13695 0.00165 0.00164 -3.13366 0.00002 0.00000 -0.00001 0.00002 -0.00004 -0.00004 -0.00003 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 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00003 -0.00006 0.00003 -0.00007 -0.00003 -0.00010 0.00000 0.00002 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00007 0.00003 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00007 -0.00008 0.00000 -0.00005 -0.00009 0.00001 0.00012 0.00004 -0.00004 -0.00009 0.00001 0.00004 0.00010 0.00003 -0.00008 0.00000 -0.00004 0.00011 0.00002 -0.00004 -0.00005 -0.00003 0.00007 -0.00004 -0.00001 -0.00001 0.00006 0.00003 -0.00006 -0.00001 0.00000 -0.00005 0.00008 0.00009 -0.00010 -0.00002 0.00004 0.00001 -0.00005 0.00004 -0.00007 0.00002 -0.00007 0.00006 0.00000 -0.00007 0.00006 0.00001 -0.00005 -0.00004 0.00009 0.00055 0.00048 0.00057 0.00057 0.00050 0.00059 -0.00067 -0.00074 -0.00067 -0.00072 -0.00079 -0.00072 0.00033 0.00033 0.00035 0.00032 0.00032 0.00034 -0.00112 -0.00126 -0.00117 -0.00131 -0.00113 -0.00127 -0.00015 -0.00015 -0.00018 -0.00014 -0.00014 -0.00017 -0.00016 -0.00016 -0.00019 -0.00061 -0.00062 -0.00065 -0.00065 -0.00066 -0.00069 -0.00072 -0.00073 -0.00076 -0.00018 -0.00015 -0.00004 -0.00001 0.00019 0.00020 0.00006 0.00006 -0.00001 -0.00002 -0.00003 -0.00004 -0.00003 0.00002 -0.00003 0.00002 0.00002 0.00004 0.00003 0.00005 0.00000 -0.00002 -0.00005 -0.00006 0.00002 0.00005 -0.00002 0.00007 -0.00001 -0.00007 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00007 0.00003 -0.00005 0.00004 -0.00004 0.00000 0.00006 0.00000 0.00001 0.00011 0.00001 -0.00007 -0.00004 -0.00003 -0.00001 -0.00004 -0.00003 0.00002 0.00005 0.00000 -0.00003 -0.00001 0.00004 0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00007 -0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00005 -0.00004 -0.00004 0.00000 0.00001 0.00001 -0.00013 -0.00011 -0.00016 -0.00022 -0.00020 -0.00025 0.00029 0.00028 0.00033 0.00034 0.00034 0.00039 -0.00041 -0.00036 -0.00039 -0.00034 -0.00036 -0.00031 -0.00009 -0.00008 -0.00011 0.00000 0.00001 -0.00001 -0.00009 -0.00008 -0.00011 0.00000 -0.00001 0.00000 -0.00004 -0.00005 -0.00003 0.00000 0.00000 0.00001 0.00008 0.00009 0.00003 0.00004 -0.00007 -0.00005 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00003 0.00013 0.00002 -0.00008 0.00010 -0.00008 -0.00010 -0.00014 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00004 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 0.00006 -0.00015 0.00002 -0.00010 -0.00005 -0.00003 0.00012 0.00010 -0.00004 -0.00008 0.00012 0.00005 0.00003 0.00000 -0.00011 -0.00001 -0.00008 0.00008 0.00004 0.00001 -0.00005 -0.00006 0.00006 0.00001 0.00002 -0.00001 0.00005 0.00001 -0.00006 -0.00002 -0.00001 -0.00005 0.00005 0.00008 -0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00006 0.00005 -0.00008 0.00006 0.00002 -0.00007 0.00006 0.00001 -0.00006 -0.00005 0.00012 0.00050 0.00044 0.00053 0.00056 0.00051 0.00060 -0.00080 -0.00085 -0.00083 -0.00093 -0.00099 -0.00096 0.00061 0.00062 0.00067 0.00066 0.00067 0.00072 -0.00152 -0.00162 -0.00157 -0.00166 -0.00149 -0.00158 -0.00025 -0.00023 -0.00029 -0.00014 -0.00013 -0.00018 -0.00025 -0.00024 -0.00029 -0.00061 -0.00063 -0.00065 -0.00069 -0.00070 -0.00072 -0.00072 -0.00073 -0.00075 -0.00010 -0.00007 -0.00001 0.00003 0.00012 0.00014 0.00003 0.00005 -0.00002 -0.00005 -0.00006 -0.00008 -0.00003 0.00000 -0.00005 -0.00002 0.00002 0.00002 0.00005 0.00005 0.00000 0.00000 -0.00003 -0.00003 3.71324 3.57759 3.58104 2.79964 2.79755 2.79630 2.88433 2.09385 2.11014 2.90003 2.08599 2.10231 2.90220 2.08735 2.10093 2.67848 2.67473 2.07694 2.08033 2.07789 2.07991 2.66756 2.07019 2.67307 2.07277 2.66690 2.06712 2.66241 2.06683 2.01213 2.00226 2.02052 1.97980 1.86989 1.95009 1.90010 1.90563 1.85311 1.91202 1.90166 1.96224 1.89716 1.91574 1.87362 1.90894 1.91479 1.95932 1.90315 1.91392 1.86264 2.10725 2.10403 2.07132 1.91132 1.85427 1.83791 1.94967 1.96954 1.93400 1.91535 1.85211 1.84196 1.95342 1.96506 1.92911 2.11316 2.07631 2.09367 2.11455 2.09197 2.07666 2.07537 2.10553 2.10228 2.07338 2.10515 2.10464 2.08132 2.08328 2.11857 -1.18835 2.99757 0.97481 2.68082 0.58356 -1.43920 2.43347 0.36008 -1.71468 -1.44343 2.76636 0.69161 -1.57334 2.62311 0.55521 2.29941 0.21268 -1.85522 -0.76494 2.41394 1.31509 -1.78922 -2.95212 0.22676 3.08449 -1.14941 1.04340 -1.12251 0.92677 3.11958 0.92195 2.97124 -1.11914 3.09074 -1.14099 1.04473 -1.09855 0.95291 3.13862 0.93512 2.98658 -1.11089 -3.09893 0.05254 0.00607 -3.12565 3.09802 -0.04558 -0.00704 3.13254 -0.00135 3.13978 3.13028 -0.01178 0.00327 3.13860 -3.13634 -0.00100 -3.13790 -0.00259 0.00416 3.13947 3.13695 0.00165 0.00161 -3.13369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.004369 0.001086 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.515252e-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 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 9 10 5 6 7 8 16 17 9 18 19 10 20 21 11 12 22 23 24 25 13 26 14 27 15 28 15 29 1.9649 1.8932 1.8951 1.4815 1.4804 1.4798 1.5264 1.108 1.1166 1.5346 1.1039 1.1125 1.5358 1.1046 1.1117 1.4174 1.4154 1.0991 1.1009 1.0996 1.1006 1.4116 1.0955 1.4145 1.0969 1.4113 1.0939 1.4089 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 5 6 4 4 4 8 8 16 4 4 4 9 9 18 4 4 4 10 10 20 5 5 11 2 2 2 6 6 22 3 3 3 7 7 24 8 8 13 8 8 14 11 11 15 12 12 15 1 1 13 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 12 12 6 22 23 22 23 23 7 24 25 24 25 25 13 26 26 14 27 27 15 28 28 15 29 29 13 14 14 115.2828 114.7294 115.7662 113.4403 107.1395 111.7334 108.8608 109.1786 106.1778 109.5555 108.9507 112.4254 108.6972 109.7642 107.3566 109.3751 109.7139 112.2563 109.0402 109.6586 106.7241 120.7402 120.5486 118.6774 109.5094 106.2423 105.3017 111.7069 112.8498 110.8108 109.7416 106.1206 105.5339 111.918 112.5916 110.5326 121.0742 118.9635 119.9599 121.154 119.8645 118.9813 118.9145 120.6345 120.451 118.8002 120.6127 120.5861 119.2546 119.366 121.3785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 16 16 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 12 12 5 5 11 11 8 8 26 26 8 8 27 27 11 11 28 28 12 12 29 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 8 16 17 8 16 17 9 18 19 9 18 19 10 20 21 10 20 21 11 12 11 12 11 12 2 22 23 2 22 23 2 22 23 3 24 25 3 24 25 3 24 25 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 1 14 1 14 1 13 1 -68.1159 171.7229 55.8222 153.5676 33.4063 -82.4944 139.4734 20.68 -98.1964 -82.6488 158.5578 39.6814 -90.1809 150.2576 31.7727 131.7088 12.1473 -106.3376 -43.7408 138.401 75.4387 -102.4195 -169.0589 13.0829 176.7425 -65.8427 59.7988 -64.3074 53.1074 178.7489 52.8384 170.2532 -64.1054 177.1215 -65.3378 59.8955 -62.9028 54.638 179.8713 53.6196 171.1603 -63.6064 -177.5495 3.014 0.3481 -179.0884 177.4962 -2.6198 -0.4056 179.4784 -0.076 179.8987 179.3549 -0.6704 0.1888 179.8285 -179.6962 -0.0566 -179.7897 -0.1498 0.2356 179.8754 179.7338 0.0944 0.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 296.93439999999987 AuxInfo=1/0/N:11,12,13,14,9,10,6,7,5,8,15,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,10.3,11.3/rA:29BrClClNCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s2s6;s3s7;s8;s8;s11;s12;s1s13s14;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.118502 0.000000 10.514850 6.901483 0.000000 6.850668 4.027930 4.027739 0.000000 6.171263 5.113721 4.496514 1.462415 0.000000 6.712568 2.712630 5.113229 1.462426 2.402567 0.000000 8.282285 4.480417 2.712434 1.462483 2.402585 2.402548 0.000000 4.665698 5.370241 5.935970 2.458858 1.505566 2.887700 3.752131 0.000000 7.787814 1.779798 5.276442 2.444101 3.748963 1.520868 2.823727 4.290507 0.000000 8.747778 5.939879 1.779806 2.443961 2.848936 3.748774 1.520872 4.216872 4.215610 0.000000 4.161541 6.271693 6.450797 3.281922 2.500267 3.914001 4.544960 1.387914 5.118925 4.684771 0.000000 4.161417 5.165412 6.957045 3.282371 2.500041 3.096975 4.576763 1.387866 4.523766 5.319805 2.415951 0.000000 2.855592 6.910952 7.840685 4.509800 3.781969 4.862234 5.856567 2.403786 6.014678 6.070626 1.394850 2.789627 0.000000 2.855383 5.925423 8.262292 4.510258 3.781929 4.232561 5.881401 2.403880 5.517172 6.573196 2.789757 1.394930 2.415886 0.000000 1.889952 6.756561 8.648895 5.012463 4.281311 4.993989 6.423966 2.775746 6.188340 6.890791 2.416027 2.416000 1.394837 1.394839 0.000000 6.539096 6.075703 4.142198 2.136371 1.093844 3.375339 2.688746 2.076033 4.575060 2.500247 2.554105 3.291687 3.919471 4.435612 4.683820 0.000000 6.623434 5.281831 4.620176 2.127870 1.099238 2.704600 2.672022 2.142507 4.097205 3.231478 3.338836 2.648605 4.498284 4.012820 4.765770 1.749993 0.000000 5.764385 2.829831 6.058926 2.119624 2.707622 1.094015 3.362252 2.575189 2.097271 4.555846 3.480214 2.533539 4.172219 3.422804 4.148522 3.702763 3.139360 0.000000 7.051317 2.883946 5.314890 2.126379 2.650698 1.098068 2.724299 3.228483 2.158835 4.123431 4.473566 3.133977 5.394937 4.349233 5.343963 3.680323 2.484264 1.778741 0.000000 8.910141 4.143756 2.819614 2.124761 3.366833 2.696520 1.093530 4.573922 2.481452 2.090355 5.278552 5.346290 6.533569 6.588542 7.103622 3.678519 3.702835 3.665787 3.147502 0.000000 8.684904 4.579797 2.889384 2.125547 2.708056 2.664220 1.097956 4.113922 3.179761 2.165371 5.123306 4.713227 6.409550 6.086876 6.817929 3.100552 2.510802 3.701806 2.522476 1.773588 0.000000 7.725990 2.356891 5.462837 2.720637 4.087983 2.180574 3.192371 4.492712 1.094549 4.342577 5.043198 4.897417 5.881265 5.756894 6.200365 4.776262 4.673651 2.455786 3.082656 2.706055 3.834668 0.000000 8.779847 2.294064 4.680847 2.788074 4.132787 2.199057 2.571166 4.970454 1.090690 3.960452 5.849106 5.293378 6.871394 6.405140 7.115078 4.850764 4.343402 3.045559 2.535195 1.964128 2.769124 1.781060 0.000000 8.617583 6.183685 2.356581 2.719911 3.232504 4.074075 2.179566 4.358330 4.405520 1.094535 4.522704 5.585772 5.858485 6.713340 6.828574 2.777979 3.894673 4.726872 4.684009 2.447745 3.086497 4.255981 4.276200 0.000000 8.471441 6.584366 2.295323 2.787892 2.598655 4.146315 2.200317 3.948071 4.918413 1.090146 4.396699 5.076981 5.785308 6.317870 6.615320 1.953239 2.843593 4.857533 4.383970 3.040695 2.547771 5.126725 4.768694 1.779179 0.000000 5.002557 6.727501 5.964886 3.364626 2.718427 4.311129 4.420303 2.160314 5.369801 4.239813 1.086313 3.404814 2.147211 3.876013 3.395929 2.382225 3.676256 4.064275 4.973729 5.110731 5.135570 5.166421 5.988696 3.892936 3.952660 0.000000 4.999886 4.781288 6.911515 3.376639 2.722043 2.908831 4.488020 2.162636 4.329776 5.420096 3.406298 1.086374 3.875831 2.144818 3.394326 3.657008 2.478258 2.540358 2.575043 5.246877 4.387016 4.927402 4.997649 5.866139 5.210323 4.312078 0.000000 2.982865 7.754610 8.399011 5.307729 4.644051 5.766767 6.600291 3.383915 6.813044 6.649237 2.144983 3.876563 1.087037 3.407098 2.164554 4.607526 5.432884 5.085404 6.384942 7.226944 7.245636 6.544681 7.667042 6.289679 6.364378 2.455372 4.962806 0.000000 2.982547 6.129278 9.092528 5.309315 4.643868 4.800050 6.640289 3.383912 6.016211 7.454333 3.876589 2.145017 3.407027 1.086937 2.164511 5.378420 4.704161 3.963582 4.751388 7.316700 6.730594 6.346491 6.910229 7.665893 7.212130 4.962878 2.451658 4.315824 0.000000 0.4971747 0.1262981 0.1042512 -9.95138 -9.93994 -9.93576 -9.93537 -9.92397 -9.92305 -9.92290 -9.91991 -9.91953 -9.17721 -9.17377 -7.00266 -6.99922 -6.98907 -6.98878 -6.98564 -6.98533 -0.88563 -0.82056 -0.80680 -0.79905 -0.77127 -0.70959 -0.70341 -0.69022 -0.65554 -0.60934 -0.58098 -0.57362 -0.55188 -0.53376 -0.48196 -0.46037 -0.45957 -0.44932 -0.43979 -0.43799 -0.42046 -0.40184 -0.39322 -0.38061 -0.37711 -0.36911 -0.36047 -0.35843 -0.35627 -0.34227 -0.33448 -0.32269 -0.31393 -0.28765 -0.26253 -0.26072 -0.25939 -0.25759 -0.25450 -0.24846 -0.22346 -0.19342 -0.05443 -0.05433 -0.03259 -0.00068 0.00862 0.04013 0.04668 0.05606 0.06618 0.07046 0.07821 0.09307 0.09494 0.10317 0.11878 0.12525 0.13028 0.13452 0.13881 0.14844 0.15883 0.16129 0.16701 0.17152 0.17755 0.18521 0.19417 0.20714 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0.05885 0.73210 1.39055 -0.61322 -0.35093 -0.38159 0.97679 0.53108 -0.62703 -2.05173 -2.03407 -0.83780 0.29469 0.71910 -1.27603 1.92296 -0.56865 2.59086 -0.50104 0.00342 -0.01486 0.00227 0.03490 0.02166 -0.02226 -0.74443 0.02503 -0.00159 -0.03618 0.05069 -0.10287 0.00871 -0.12543 -0.03999 0.01007 0.03079 -0.00632 0.02063 0.08657 -0.02243 0.00217 -0.00094 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21235 0.79213 0.96486 1.35610 1.35535 0.17871 0.52806 0.52407 0.01015 0.02313 0.02394 0.74381 1.22407 0.97372 1.01184 1.08081 0.92009 1.80240 1.78432 1.80211 0.22754 0.22868 0.22755 0.91688 0.69071 0.91347 0.95402 0.56323 0.94848 0.74381 1.22407 0.97373 1.01183 1.08093 0.91975 1.78412 1.80203 1.80267 0.22870 0.22756 0.22753 0.68831 0.91224 0.92036 0.54688 0.96101 0.95657 1.15938 0.83084 0.83364 0.74679 0.91274 0.91148 1.20355 0.05291 0.05016 0.34662 1.17422 0.81407 0.72733 0.70573 0.87032 0.90836 0.90513 0.06644 0.16426 0.20911 1.17427 0.81416 0.73437 0.59712 0.94301 0.79625 0.92437 0.14285 0.01585 0.14550 1.17427 0.81417 0.73449 0.59699 0.82468 0.88812 0.95210 0.07869 0.03534 0.18414 1.17432 0.81388 0.75614 0.36225 0.90541 0.84814 0.86487 -0.15245 0.02560 -0.09344 1.17429 0.81408 0.72698 0.80619 0.95220 0.74436 0.96019 0.21770 0.06097 0.24187 1.17430 0.81408 0.72804 0.79998 0.74964 0.92673 0.97983 0.07702 0.15322 0.29210 1.17435 0.81398 0.75483 0.53147 0.91827 0.85456 0.86333 0.10149 0.22594 0.16885 1.17434 0.81397 0.75436 0.52542 0.91895 0.84819 0.87280 0.07539 0.18747 0.22523 1.17436 0.81404 0.75526 0.50685 0.91896 0.84320 0.87104 -0.00726 0.12368 0.17682 1.17435 0.81403 0.75452 0.50822 0.92099 0.85417 0.85835 0.01458 0.18720 0.10460 1.17443 0.81400 0.74635 0.66446 0.79122 0.88524 0.89731 -0.05041 0.17542 0.15291 0.52277 0.25854 0.51880 0.27241 0.51685 0.21028 0.51760 0.28357 0.52036 0.23672 0.51690 0.27712 0.51157 0.20791 0.51932 0.20186 0.51164 0.21011 0.51963 0.19883 0.51882 0.23249 0.51988 0.22055 0.51662 0.23240 0.51666 0.23065 -0.1878 -1.5654 0.5555 1.6716 -131.3383 -121.9947 -109.7854 -2.2861 0.9017 4.2637 -10.2988 -0.9553 11.2541 -2.2861 0.9017 4.2637 46.6774 -90.6352 15.8109 35.3275 23.6755 0.2532 4.8721 -13.3148 2.2879 11.1053 -7497.0074 -2504.5556 -364.7712 -245.9692 57.9401 -25.8641 43.7650 65.0072 27.2403 -1669.1966 -1223.4769 -436.5025 33.2302 15.3240 -31.7782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.93439999999987 AuxInfo=1/0/N:11,12,13,14,9,10,6,7,5,8,15,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,10.3,11.3/rA:29BrClClNCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s2s6;s3s7;s8;s8;s11;s12;s1s13s14;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.232613 0.000000 10.403911 7.079492 0.000000 7.060700 4.146058 4.149189 0.000000 6.316191 5.236444 4.898337 1.481453 0.000000 7.196875 2.807090 5.213034 1.480442 2.501956 0.000000 8.414863 4.859646 2.813531 1.479789 2.493721 2.507212 0.000000 4.790507 5.427175 6.091910 2.514686 1.526398 3.123950 3.803996 0.000000 7.452619 1.893171 5.446232 2.463280 3.705495 1.534638 3.214006 4.033149 0.000000 8.569253 5.731656 1.895052 2.460950 3.275509 3.657698 1.535777 4.312089 3.927424 0.000000 4.246061 5.439314 6.201859 3.000942 2.559407 3.586670 4.236078 1.417379 3.968306 4.340508 0.000000 4.247405 6.157576 7.369170 3.721436 2.555287 4.049276 5.006989 1.415411 5.067984 5.654660 2.436758 0.000000 2.926217 6.177639 7.526598 4.371795 3.861996 4.747935 5.640453 2.463131 4.958880 5.678005 1.411612 2.825403 0.000000 2.925900 6.826781 8.525121 4.901988 3.862245 5.112665 6.248314 2.464924 5.886461 6.747451 2.827579 1.414527 2.459123 0.000000 1.964890 6.822176 8.574376 5.143546 4.351370 5.386851 6.492888 2.825623 5.822925 6.737563 2.431207 2.430246 1.411270 1.408899 0.000000 6.730938 6.161810 4.381594 2.095211 1.108023 3.416593 2.538129 2.156639 4.495820 2.930950 2.957784 3.148940 4.244282 4.383440 4.803422 0.000000 6.770068 5.486460 5.457705 2.160244 1.116630 2.773910 2.972928 2.167166 4.217506 4.047618 3.460018 2.630513 4.627094 4.041951 4.837968 1.778769 0.000000 6.411698 3.002323 6.167734 2.114623 2.525178 1.103856 3.408415 2.693890 2.158635 4.515982 3.285203 3.316133 4.251352 4.278672 4.657014 3.602624 2.641294 0.000000 8.154977 2.913864 5.332238 2.164705 3.111889 1.112498 2.686430 3.984274 2.178853 4.073300 4.633443 4.755084 5.804408 5.906060 6.340585 3.957874 3.042536 1.785733 0.000000 9.137199 4.361092 3.001256 2.124291 3.381282 2.525445 1.104580 4.627598 2.955017 2.164610 5.007727 5.791795 6.374642 7.015889 7.245038 3.600657 3.716101 3.584247 2.392870 0.000000 8.872850 5.675054 2.926471 2.161465 2.620814 3.175215 1.111739 4.113629 4.161730 2.177924 4.810805 5.140951 6.215920 6.480053 6.915704 2.448873 2.767648 3.933203 3.113138 1.778430 0.000000 6.641242 2.440496 5.822763 2.785728 3.813135 2.193340 3.738364 3.760369 1.099073 4.146932 3.344102 4.815773 4.156116 5.423793 5.127305 4.565554 4.507421 2.474087 3.100998 3.717485 4.736115 0.000000 8.335814 2.428169 4.767487 2.755274 4.185872 2.208863 2.984248 4.745198 1.100863 3.493045 4.620392 5.908012 5.695880 6.794126 6.685591 4.782592 4.750098 3.099543 2.581725 2.480120 4.002524 1.810965 0.000000 8.480249 5.332553 2.440787 2.782201 3.818866 3.716668 2.197361 4.593944 3.543842 1.099576 4.318550 5.996951 5.554154 6.953603 6.748024 3.663860 4.700546 4.595813 4.259172 2.493644 3.103345 3.619759 2.977988 0.000000 8.048238 6.428750 2.433060 2.749268 3.073766 4.147320 2.206517 3.950389 4.559859 1.100634 3.938538 5.256065 5.219306 6.284384 6.249469 2.434893 3.934939 4.815038 4.697223 3.102007 2.573688 4.590182 4.314283 1.808153 0.000000 5.102644 5.210393 5.429032 2.724860 2.751520 3.453460 3.742660 2.170921 3.553180 3.573470 1.095494 3.426738 2.176533 3.923008 3.427364 2.996272 3.811131 3.476881 4.522418 4.464627 4.480895 2.888233 3.991818 3.377908 3.243114 0.000000 5.095420 6.491084 7.606163 4.021177 2.761894 4.283976 5.181559 2.180054 5.518187 6.024077 3.434472 1.096860 3.922218 2.169678 3.421022 3.338568 2.375295 3.545106 4.759915 5.932269 5.108366 5.460876 6.342254 6.508524 5.673705 4.336720 0.000000 3.025831 6.524097 7.868246 5.046409 4.740328 5.406698 6.225337 3.455147 5.336529 6.056183 2.182403 3.919277 1.093880 3.448267 2.180141 5.046223 5.597059 5.011418 6.503411 6.907509 6.906171 4.391912 5.984234 5.762186 5.605732 2.516130 5.016078 0.000000 3.028720 7.577897 9.499157 5.842238 4.738676 5.962149 7.176535 3.455978 6.798643 7.756254 3.921295 2.184677 3.449412 1.093731 2.179316 5.251516 4.725412 5.048057 6.658993 7.928043 7.320732 6.381892 7.747261 8.008709 7.286094 5.016706 2.503012 4.350370 0.000000 0.4441563 0.1236481 0.1053948 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7875 NPrTT= 37741 LenC2= 7074 LenP2D= 22620. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 195 RedAO= T EigKep= 8.32D-04 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1414.72538365623 -1414.78056816384 -0.055184507612 -1414.92243279815 -0.141864634304 -1414.92390940611 -0.001476607968 -1414.94163502888 -0.017725622762 -1414.94230853134 -0.000673502462 -1414.94236894250 -0.000060411163 -1414.94237269552 -0.000003753019 -1414.94237284825 -0.000000152732 -1414.94237289551 -0.000000047262 -1414.94237290395 -0.000000008434 -1414.94237290412 -0.000000000173 -1414.94237290412 0.000000000005 -1414.94237290 13 1.402113621122e+03 -5.576275639629e+03 1.636456492480e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=186505688. IVT= 135413 IEndB= 135413 NGot= 2818572288 MDV= 2635831271 LenX= 2635831271 LenY= 2635792805 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= 19110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.38753248e-02 -6.15883289e-01 2.18546306e-01 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 35 17 17 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025970175 0.004299923 -0.004792243 0.012130321 0.041878667 0.007872604 -0.043667860 -0.007023047 0.004363886 -0.001058873 -0.000934481 -0.009021093 0.017197964 -0.010240181 -0.000530511 -0.003167589 0.009601496 -0.015768018 -0.005054324 -0.013266623 -0.010181162 -0.025957938 -0.002898241 0.008406274 -0.013508160 -0.018844983 -0.006387887 0.023161567 -0.004385403 -0.001514106 0.005660068 -0.003923892 -0.007274191 0.010287376 0.004860646 0.006029616 0.006183220 -0.009162271 -0.013090338 0.007673375 0.011494374 0.010406205 -0.011303664 -0.001434650 0.002062275 -0.007628673 -0.003329733 -0.004262870 -0.003380298 0.003424795 0.013484162 0.006735403 -0.003304059 0.001391529 -0.001511030 0.004179954 0.012887114 -0.000965307 0.005941559 -0.002311881 -0.005311019 0.000779679 0.012797787 0.001762431 -0.003630496 -0.003235077 -0.004875325 -0.004624705 0.000344795 0.002978224 0.002133233 -0.003815710 0.006275811 -0.001536963 0.002210480 -0.004127127 -0.003481544 -0.002688422 -0.003408587 0.002061518 0.004122114 0.004400445 -0.001826876 -0.003330017 0.004509394 0.003192306 0.001824684 0.043667860 0.010575932 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1414.97285235889 -1414.97286405775 -0.000011698856 -1414.97286407673 -0.000000018978 -1414.97286410232 -0.000000025593 -1414.97286410933 -0.000000007014 -1414.97286410966 -0.000000000328 -1414.97286410973 -0.000000000069 -1414.97286410972 0.000000000011 -1414.97286411 8 1.400954659094e+03 -5.526922316722e+03 1.612544435351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=186505688. IVT= 135413 IEndB= 135413 NGot= 2818572288 MDV= 2635831271 LenX= 2635831271 LenY= 2635792805 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= 19110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.691459 -100.688732 -14.022776 -9.972950 -9.963922 -9.960806 -9.952892 -9.951322 -9.947417 -9.935788 -9.932203 -9.931749 -9.929509 -9.926562 -9.170077 -9.167360 -6.995697 -6.993016 -6.982323 -6.982096 -6.979591 -6.979348 -0.871322 -0.810642 -0.777208 -0.770774 -0.758837 -0.707928 -0.700160 -0.690826 -0.658416 -0.610921 -0.576535 -0.574801 -0.553041 -0.533824 -0.480670 -0.465001 -0.455507 -0.438994 -0.428772 -0.424200 -0.414515 -0.402446 -0.397333 -0.381479 -0.375671 -0.368497 -0.361324 -0.352332 -0.349556 -0.336358 -0.332311 -0.326434 -0.321412 -0.282551 -0.260523 -0.260235 -0.257367 -0.256364 -0.254442 -0.249806 -0.226681 -0.194604 -0.063282 -0.060599 -0.052869 -0.035840 -0.026816 0.039342 0.045343 0.051977 0.061316 0.064483 0.070451 0.078403 0.087405 0.098318 0.107815 0.112968 0.116286 0.118581 0.131764 0.138449 0.146337 0.150093 0.155602 0.158833 0.168935 0.182867 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15.957469 15.957770 15.957672 15.957525 15.958163 15.958236 15.955202 15.954910 15.954874 15.954796 15.954407 21.398396 21.398380 20.480008 20.479934 20.497377 20.497688 20.497382 20.497724 1.721751 1.383626 2.263913 2.208984 1.214626 1.463366 1.614413 2.137311 1.848514 1.840085 1.597000 1.509235 1.464092 1.366404 1.064374 1.082907 1.171689 1.209439 1.163302 1.291495 1.328919 1.239663 1.192420 1.393021 1.296783 1.246543 1.673528 1.255266 1.331681 1.445613 1.428661 1.347090 1.434250 0.891333 0.768220 2.320718 2.293357 2.334427 2.253968 1.186928 1.099417 1.747190 1.409456 1.447848 1.430435 2.455964 2.519952 0.308334 0.473021 0.422972 1.038948 1.104080 1.090992 1.398774 1.086056 1.349186 1.507408 1.204780 1.244282 1.669855 1.341543 1.269968 1.318747 1.138860 1.303823 1.224696 1.339894 1.272680 1.116454 1.272501 1.149985 1.224945 1.466282 1.168631 1.351982 1.315816 1.540610 1.418000 1.380488 1.412569 1.371228 1.517859 1.423587 1.728256 1.459858 1.734168 1.514719 1.599398 1.753788 2.186313 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21429 0.78339 0.98229 1.35638 1.32035 0.21774 0.55579 0.49853 0.01093 0.02137 0.02584 0.74383 1.22404 0.97393 1.01240 1.08074 0.92837 1.80295 1.78193 1.80255 0.22779 0.22938 0.22786 0.92056 0.65364 0.91484 0.98132 0.56991 0.99185 0.74383 1.22404 0.97393 1.01244 1.08042 0.92920 1.78602 1.79891 1.80249 0.22907 0.22810 0.22786 0.70567 0.86894 0.91428 0.64792 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0.51319 0.26487 0.51264 0.23691 0.51140 0.25573 0.51382 0.25076 0.51214 0.25179 0.51063 0.20963 0.51232 0.22590 0.51033 0.22161 0.51195 0.22324 0.51224 0.23243 0.51469 0.24294 0.51227 0.23565 0.51217 0.23500 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 23 24 25 26 27 28 29 Br Cl Cl N C C C C C C C C C C C H H H H H H H H H H H H H H 0.013110 -0.067885 -0.069093 -0.131857 -0.533974 -0.323728 -0.326986 0.491793 -0.582785 -0.574998 -0.364952 -0.446450 -0.177967 -0.171025 -0.221199 0.234268 0.221936 0.250450 0.232873 0.235420 0.236069 0.279741 0.261778 0.268052 0.264810 0.255331 0.242368 0.252075 0.252824 0.00000 5.49915421e-02 -4.07225897e-01 7.50691436e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1398 -1.0351 1.9081 2.1752 -133.7801 -130.2118 -106.2382 -2.9487 0.7664 4.7648 -10.3701 -6.8018 17.1718 -2.9487 0.7664 4.7648 54.4750 -44.4870 78.8658 40.2314 41.8056 44.9261 14.5981 -10.9715 42.5539 0.5068 -7450.2818 -2364.4543 -757.9296 -280.7789 10.4701 -73.7038 227.3251 14.6162 195.0522 -1720.2406 -1257.3446 -525.6588 65.2221 -41.2951 -24.7803 0 -1414.9728641 6.747E-9 1.543E-5 -7.7098885,-5.0569391,12.7668276,-2.1922762,0.569772,3.5425293 C01 [X(C11H14Br1Cl2N1)] 0.0549915 -0.4072259 0.7506914 @ 0.000015656 -0.000005577 -0.000008790 0.000003565 0.000001148 -0.000002438 0.000009497 0.000010460 0.000004694 -0.000050447 0.000049461 -0.000030374 0.000048310 -0.000018179 0.000002316 0.000002002 -0.000050950 0.000003897 0.000040710 0.000001702 0.000009231 -0.000025458 0.000002411 0.000001576 0.000003738 -0.000006209 0.000002620 -0.000007553 0.000006253 0.000005303 -0.000002566 -0.000005380 0.000008097 0.000009039 0.000001505 -0.000008191 0.000021669 -0.000003794 -0.000018472 0.000018596 0.000003157 0.000006773 -0.000059950 -0.000008909 0.000012591 -0.000006923 0.000006653 0.000005217 -0.000005400 -0.000000802 0.000000857 -0.000000888 0.000009756 0.000001478 0.000006878 0.000010411 -0.000001407 0.000002043 0.000006078 0.000003257 -0.000011428 0.000007622 0.000006418 0.000000156 0.000000543 -0.000003671 0.000002322 -0.000001355 -0.000002320 -0.000006606 -0.000006458 0.000002662 0.000002618 0.000002367 0.000000818 -0.000002686 -0.000001059 0.000002811 -0.000004336 -0.000000319 -0.000001590 -0.000001292 -0.000006167 0.000004957 -0.000001263 -0.000004367 -0.000008319 296.93439999999987 AuxInfo=1/0/N:11,12,13,14,9,10,6,7,5,8,15,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,10.3,11.3/rA:29BrClClNCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s2s6;s3s7;s8;s8;s11;s12;s1s13s14;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000017663 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H14BrCl2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.93439999999987 0 1 AuxInfo=1/0/N:11,12,13,14,9,10,6,7,5,8,15,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,10.3,11.3/rA:29BrClClNCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s2s6;s3s7;s8;s8;s11;s12;s1s13s14;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25660.inp" -scrdir="/scratch/" chk=000017663-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 000017663 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 79 35 35 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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| 0.000177 0.000057 0.111390 0.031594 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.726066e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1098.4503821603 195 435 195 64 64 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 29 29 29 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 0 0 0 0 0 0 0 296.93439999999987 AuxInfo=1/0/N:11,12,13,14,9,10,6,7,5,8,15,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,10.3,11.3/rA:29BrClClNCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s2s6;s3s7;s8;s8;s11;s12;s1s13s14;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.232613 0.000000 10.403911 7.079491 0.000000 7.060699 4.146058 4.149189 0.000000 6.316192 5.236444 4.898337 1.481453 0.000000 7.196874 2.807089 5.213034 1.480442 2.501957 0.000000 8.414862 4.859645 2.813531 1.479789 2.493721 2.507212 0.000000 4.790507 5.427175 6.091910 2.514686 1.526399 3.123950 3.803997 0.000000 7.452618 1.893171 5.446232 2.463280 3.705495 1.534638 3.214006 4.033148 0.000000 8.569253 5.731656 1.895051 2.460950 3.275509 3.657699 1.535777 4.312089 3.927424 0.000000 4.246061 5.439314 6.201859 3.000942 2.559408 3.586670 4.236079 1.417378 3.968306 4.340509 0.000000 4.247405 6.157575 7.369170 3.721436 2.555287 4.049275 5.006989 1.415411 5.067983 5.654659 2.436757 0.000000 2.926217 6.177639 7.526598 4.371795 3.861996 4.747935 5.640453 2.463131 4.958880 5.678005 1.411612 2.825402 0.000000 2.925899 6.826781 8.525121 4.901988 3.862246 5.112665 6.248314 2.464924 5.886460 6.747451 2.827578 1.414528 2.459122 0.000000 1.964889 6.822177 8.574376 5.143546 4.351371 5.386851 6.492888 2.825623 5.822925 6.737563 2.431207 2.430246 1.411269 1.408899 0.000000 6.730938 6.161810 4.381595 2.095211 1.108022 3.416593 2.538129 2.156639 4.495820 2.930950 2.957784 3.148939 4.244282 4.383440 4.803423 0.000000 6.770068 5.486460 5.457706 2.160244 1.116630 2.773910 2.972928 2.167166 4.217506 4.047619 3.460018 2.630512 4.627093 4.041951 4.837968 1.778769 0.000000 6.411697 3.002323 6.167734 2.114623 2.525178 1.103856 3.408416 2.693890 2.158635 4.515983 3.285203 3.316132 4.251351 4.278672 4.657014 3.602624 2.641293 0.000000 8.154977 2.913864 5.332238 2.164705 3.111888 1.112498 2.686430 3.984274 2.178853 4.073301 4.633442 4.755083 5.804408 5.906060 6.340586 3.957873 3.042535 1.785733 0.000000 9.137199 4.361092 3.001256 2.124291 3.381282 2.525445 1.104580 4.627598 2.955017 2.164611 5.007727 5.791795 6.374642 7.015889 7.245038 3.600657 3.716101 3.584248 2.392870 0.000000 8.872850 5.675054 2.926471 2.161466 2.620813 3.175215 1.111740 4.113630 4.161730 2.177924 4.810805 5.140951 6.215920 6.480054 6.915704 2.448873 2.767649 3.933204 3.113138 1.778430 0.000000 6.641242 2.440496 5.822762 2.785728 3.813135 2.193340 3.738364 3.760370 1.099073 4.146931 3.344103 4.815772 4.156116 5.423794 5.127306 4.565554 4.507421 2.474087 3.100998 3.717484 4.736115 0.000000 8.335814 2.428168 4.767487 2.755273 4.185872 2.208863 2.984247 4.745198 1.100863 3.493045 4.620391 5.908011 5.695879 6.794126 6.685591 4.782592 4.750098 3.099543 2.581725 2.480120 4.002525 1.810964 0.000000 8.480249 5.332553 2.440787 2.782201 3.818865 3.716669 2.197361 4.593944 3.543842 1.099576 4.318550 5.996951 5.554154 6.953603 6.748024 3.663860 4.700546 4.595814 4.259172 2.493644 3.103345 3.619759 2.977988 0.000000 8.048238 6.428750 2.433060 2.749268 3.073766 4.147321 2.206517 3.950389 4.559860 1.100634 3.938538 5.256065 5.219307 6.284384 6.249470 2.434894 3.934939 4.815039 4.697223 3.102007 2.573688 4.590182 4.314284 1.808153 0.000000 5.102644 5.210393 5.429032 2.724860 2.751521 3.453460 3.742660 2.170921 3.553180 3.573470 1.095494 3.426738 2.176533 3.923009 3.427365 2.996272 3.811131 3.476881 4.522419 4.464627 4.480895 2.888233 3.991817 3.377908 3.243114 0.000000 5.095419 6.491084 7.606163 4.021177 2.761894 4.283975 5.181559 2.180054 5.518187 6.024077 3.434472 1.096860 3.922218 2.169679 3.421022 3.338567 2.375295 3.545105 4.759914 5.932269 5.108366 5.460876 6.342254 6.508524 5.673705 4.336721 0.000000 3.025831 6.524098 7.868246 5.046409 4.740329 5.406698 6.225337 3.455147 5.336529 6.056184 2.182403 3.919277 1.093881 3.448267 2.180141 5.046223 5.597059 5.011418 6.503411 6.907510 6.906171 4.391912 5.984234 5.762187 5.605733 2.516130 5.016078 0.000000 3.028719 7.577897 9.499157 5.842238 4.738677 5.962148 7.176535 3.455978 6.798643 7.756255 3.921294 2.184677 3.449411 1.093731 2.179316 5.251516 4.725412 5.048057 6.658992 7.928043 7.320732 6.381893 7.747261 8.008709 7.286094 5.016707 2.503012 4.350369 0.000000 C11H14BrCl2N 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 0 0 0 0 0 0 0 296.93439999999987 AuxInfo=1/0/N:11,12,13,14,9,10,6,7,5,8,15,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,10.3,11.3/rA:29BrClClNCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s2s6;s3s7;s8;s8;s11;s12;s1s13s14;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4441564 0.1236481 0.1053948 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= 7875 NPrTT= 37741 LenC2= 7074 LenP2D= 22620. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 195 RedAO= T EigKep= 8.32D-04 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1414.77668559062 -1414.81168363027 -0.034998039649 -1414.93979873130 -0.128115101027 -1414.95206640843 -0.012267677126 -1414.97172320234 -0.019656793910 -1414.97274605480 -0.001022852464 -1414.97287805113 -0.000131996329 -1414.97288961337 -0.000011562237 -1414.97289031820 -0.000000704833 -1414.97289047399 -0.000000155791 -1414.97289049427 -0.000000020282 -1414.97289049496 -0.000000000683 -1414.97289049498 -0.000000000027 -1414.97289049497 0.000000000011 -1414.97289049 14 1.400954299096e+03 -5.526921628170e+03 1.612544056418e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=186505618. IVT= 135343 IEndB= 135343 NGot= 939524096 MDV= 756783149 LenX= 756783149 LenY= 756744683 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= 19110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523607 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=186379108. 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= 19110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 88 vectors produced by pass 0 Test12= 9.32D-15 1.11D-09 XBig12= 3.32D+02 8.92D+00. AX will form 88 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.32D-15 1.11D-09 XBig12= 6.32D+01 1.62D+00. 87 vectors produced by pass 2 Test12= 9.32D-15 1.11D-09 XBig12= 6.02D-01 1.74D-01. 87 vectors produced by pass 3 Test12= 9.32D-15 1.11D-09 XBig12= 7.33D-04 3.40D-03. 59 vectors produced by pass 4 Test12= 9.32D-15 1.11D-09 XBig12= 1.04D-07 4.22D-05. 4 vectors produced by pass 5 Test12= 9.32D-15 1.11D-09 XBig12= 8.06D-12 3.61D-07. 1 vectors produced by pass 6 Test12= 9.32D-15 1.11D-09 XBig12= 1.31D-15 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 413 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.926 16.287 127.343 -6.486 -0.245 131.054 355.750 34.802 194.017 -13.258 1.287 251.033 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1716.100S 2017-04-22T16:57:49.000+02:00 -100.69146 -100.68874 -14.02279 -9.97296 -9.96392 -9.96081 -9.95289 -9.95132 -9.94742 -9.93581 -9.93221 -9.93176 -9.92953 -9.92657 -9.17008 -9.16737 -6.99570 -6.99302 -6.98232 -6.98210 -6.97960 -6.97935 -0.87133 -0.81065 -0.77721 -0.77078 -0.75884 -0.70793 -0.70016 -0.69083 -0.65842 -0.61092 -0.57654 -0.57481 -0.55304 -0.53383 -0.48068 -0.46500 -0.45551 -0.43900 -0.42878 -0.42420 -0.41452 -0.40245 -0.39733 -0.38148 -0.37567 -0.36850 -0.36133 -0.35234 -0.34956 -0.33636 -0.33231 -0.32644 -0.32142 -0.28255 -0.26052 -0.26023 -0.25736 -0.25637 -0.25444 -0.24981 -0.22668 -0.19461 -0.06329 -0.06061 -0.05288 -0.03585 -0.02682 0.03932 0.04527 0.05196 0.06130 0.06446 0.07045 0.07840 0.08739 0.09831 0.10781 0.11296 0.11628 0.11858 0.13176 0.13844 0.14633 0.15009 0.15559 0.15883 0.16893 0.18286 0.18769 0.19127 0.20202 0.20565 0.23121 0.23772 0.24532 0.25711 0.27579 0.28299 0.28879 0.29093 0.30381 0.30983 0.32487 0.32625 0.33160 0.33746 0.34089 0.34837 0.36596 0.36893 0.38241 0.38991 0.39568 0.39661 0.40142 0.40425 0.41833 0.42340 0.43139 0.43565 0.44024 0.45006 0.46162 0.50982 0.51117 0.52322 0.54477 0.55540 0.59847 0.61064 0.61920 0.64611 0.65185 0.68328 0.69799 0.70838 0.70951 0.72773 0.73573 0.75745 0.77002 0.78921 0.83110 0.86609 0.87453 0.88520 0.90066 0.92471 0.92843 0.94466 0.95415 0.98407 0.98943 1.01633 1.02747 1.05793 1.06442 1.08113 1.09630 1.11273 1.14641 1.15620 1.18353 1.19803 1.24338 1.34567 1.36858 1.38029 1.45480 1.48570 5.90128 5.90200 5.90431 5.90639 5.92013 5.92373 7.43499 8.64687 8.67440 22.28820 22.45880 22.48662 22.50074 22.54899 22.57147 22.60434 22.61145 22.64145 22.68551 22.76028 31.50113 217.51833 217.55092 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 23 24 25 26 27 28 29 Br Cl Cl N C C C C C C C C C C C H H H H H H H H H H H H H H 0.013135 -0.067893 -0.069100 -0.131878 -0.533906 -0.323735 -0.327032 0.491620 -0.582809 -0.575010 -0.364905 -0.446430 -0.177998 -0.171009 -0.221203 0.234270 0.221941 0.250471 0.232881 0.235430 0.236085 0.279749 0.261784 0.268056 0.264805 0.255317 0.242407 0.252112 0.252844 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br Cl Cl N C C C C C C C C C C C 0.013135 -0.067893 -0.069100 -0.131878 -0.077695 0.159617 0.144483 0.491620 -0.041276 -0.042149 -0.109588 -0.204023 0.074113 0.081836 -0.221203 0.00000 1.84095008e-02 -5.59376035e-01 6.47313459e-01 2.27925903e+02 1.62865890e+01 1.27342610e+02 -6.48584427e+00 -2.45461715e-01 1.31053609e+02 -5.0033 -1.8590 0.0019 0.0022 0.0026 3.3938 17.9663 24.0457 30.9049 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8645 23.6311 30.9033 35.7857 71.1220 77.9992 87.5152 128.0758 142.0201 192.8032 196.1337 236.9326 247.0522 275.2304 323.8050 354.4463 370.9312 408.6708 429.0897 469.9324 512.0289 623.7695 634.8525 667.5645 671.4595 710.2872 772.0370 778.0519 794.7157 828.3498 838.0522 845.3607 948.1474 974.5035 981.2654 995.4226 999.7775 1002.8696 1058.7893 1061.0504 1064.3429 1088.4660 1106.2785 1116.6931 1179.2307 1180.4409 1209.6897 1231.9619 1244.6291 1250.7868 1264.9013 1282.7027 1297.7388 1304.9263 1354.5755 1362.1903 1369.2536 1382.8607 1398.6080 1449.3437 1451.1356 1467.0315 1473.7539 1477.0405 1481.0999 1582.5583 1598.2322 2886.7026 2938.8805 2947.5616 3001.6973 3054.5382 3055.2184 3059.2725 3064.7139 3126.0788 3140.7827 3144.7508 3146.8128 3167.1608 3170.2849 13.2672 8.0497 8.7844 4.2503 3.9556 3.1720 2.5394 5.8075 3.7587 4.6980 5.7925 4.5072 5.0780 5.8500 4.2521 2.7514 3.8656 2.9001 3.8327 3.4193 3.2371 6.9110 5.4042 6.1530 6.1173 3.6886 1.1638 1.1520 2.6329 1.8675 1.2506 3.6213 1.4088 1.4574 1.7738 2.7951 2.0615 1.4178 2.5778 3.4176 2.8774 1.7567 1.4838 1.5542 1.4396 1.1182 2.5467 1.5524 1.1890 1.3431 1.3542 1.1622 1.3083 1.2835 2.0312 1.3589 1.4500 3.6489 1.9040 1.0907 1.0939 1.6329 1.1757 1.2414 1.0982 7.2727 6.1830 1.0702 1.0686 1.0683 1.0883 1.0841 1.0642 1.0660 1.0857 1.0899 1.0888 1.1118 1.1111 1.0953 1.0961 0.0025 0.0026 0.0049 0.0032 0.0118 0.0114 0.0115 0.0561 0.0447 0.1029 0.1313 0.1491 0.1826 0.2611 0.2627 0.2037 0.3134 0.2854 0.4158 0.4449 0.5000 1.5843 1.2833 1.6156 1.6250 1.0964 0.4087 0.4109 0.9797 0.7550 0.5175 1.5247 0.7462 0.8154 1.0063 1.6318 1.2140 0.8402 1.7026 2.2669 1.9205 1.2262 1.0699 1.1419 1.1795 0.9180 2.1957 1.3882 1.0852 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