Gaussian 09 GINC-KIMIK2028 CBGUSER 000184803 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 355.38879999999983 0 1 AuxInfo=1/0/N:15,16,10,12,11,6,14,8,7,5,13,9,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:21BrBrClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s4s5;s4s6;s3s5;s6;s7;s8;s1s9;s2s11s13;s10;s12s15;s11;s10;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19953.inp" -scrdir="/scratch/" chk=000184803.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000184803 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 79 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 4 5 5 5 6 6 7 8 9 10 10 11 11 12 12 13 15 15 16 13 14 9 7 8 6 7 9 8 10 11 12 13 15 18 14 17 16 19 14 16 20 21 1.8955 1.9041 1.7092 1.3999 1.4165 1.4523 1.4306 1.393 1.4282 1.3928 1.3894 1.3868 1.4063 1.4004 1.0896 1.3982 1.091 1.4008 1.0865 1.4076 1.4042 1.09 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 7 5 5 8 4 4 5 4 4 6 3 3 5 6 6 15 7 7 14 8 8 16 1 1 9 2 2 11 10 10 16 12 12 15 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 7 9 9 8 10 10 5 11 11 6 12 12 5 13 13 15 18 18 14 17 17 16 19 19 9 14 14 11 13 13 16 20 20 15 21 21 104.6871 105.8555 135.7326 118.4119 105.705 135.5921 118.7029 112.0285 124.3496 123.6219 111.724 124.2495 124.0265 118.8494 121.8283 119.3222 118.1869 120.7574 121.0557 116.0855 121.3988 122.5157 115.7823 121.9086 122.3091 120.4863 119.2869 120.2267 117.4988 120.1694 122.3318 121.6995 119.1902 119.1103 121.6019 119.0714 119.3268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 4 4 5 5 4 4 6 6 3 3 5 5 6 6 18 18 7 7 17 17 8 8 19 19 1 1 9 9 10 10 20 20 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 7 7 8 8 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 16 16 16 16 5 11 6 12 8 10 8 10 4 11 4 11 3 13 3 13 4 12 4 12 15 18 15 18 14 17 14 17 16 19 16 19 1 14 1 14 16 20 16 20 2 13 2 13 15 21 15 21 2 11 2 11 12 21 12 21 0.0019 -179.9944 -0.0046 -179.9995 -0.004 179.9984 -179.9942 0.0082 0.0014 179.9977 179.9936 -0.0101 -0.0106 179.9814 -179.9999 -0.0078 0.0055 -179.9996 -179.9965 -0.0015 179.9936 -0.0084 -0.0038 179.9943 -179.9905 -0.0007 0.0137 -179.9965 179.9964 -0.004 0.002 -179.9983 0.0198 -179.987 -179.972 0.0212 0.0086 -179.9895 -179.9894 0.0125 -179.9948 0.0004 0.0155 -179.9893 0.0028 179.9931 -179.9968 -0.0065 -0.0294 179.9755 179.9772 -0.0178 -0.0083 -179.9986 179.9897 -0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 5886 NPrTT= 29240 LenC2= 5496 LenP2D= 18673. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 180 RedAO= T EigKep= 3.13D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01664 0.01709 0.01822 0.01845 0.01903 0.01944 0.01996 0.02039 0.02050 0.02052 0.02065 0.02072 0.02099 0.02136 0.02145 0.02158 0.02174 0.02180 0.14192 0.16000 0.16001 0.16002 0.16045 0.16406 0.18245 0.19456 0.22018 0.22676 0.23708 0.24532 0.25000 0.25000 0.25000 0.25008 0.25890 0.29093 0.32857 0.34691 0.34710 0.34819 0.34885 0.35219 0.35241 0.36394 0.39228 0.41891 0.42350 0.43029 0.43468 0.44473 0.45005 0.45937 0.46319 0.46547 0.47128 0.49147 0.50909 RFO step: Lambda=-7.51373513D-06. 1 2 3 0.00103217 0.00000246 0.00000000 0.00000118 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 3.66917 3.68445 3.41801 2.66355 2.68881 2.76347 2.69431 2.66669 2.69715 2.67652 2.63923 2.64312 2.67999 2.66850 2.06469 2.66776 2.06214 2.67303 2.06575 2.69570 2.68758 2.06908 2.06938 1.83689 1.85664 2.37374 2.05281 1.84493 2.36919 2.06907 1.94360 2.17297 2.16662 1.94272 2.17348 2.16699 2.07020 2.11106 2.10193 2.06646 2.10937 2.10736 2.03658 2.12414 2.12246 2.02958 2.12040 2.13321 2.09006 2.11033 2.08279 2.03685 2.12070 2.12564 2.11959 2.08245 2.08114 2.11468 2.08117 2.08734 0.00000 3.14159 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00002 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14158 0.00000 0.00000 -3.14158 -3.14159 0.00001 0.00000 -3.14158 -3.14159 0.00001 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14158 -0.00001 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00010 0.00007 0.00038 0.00017 -0.00002 -0.00002 0.00026 -0.00044 -0.00004 -0.00013 -0.00008 0.00006 0.00032 -0.00004 -0.00007 0.00007 -0.00007 0.00001 -0.00012 0.00079 -0.00023 -0.00002 -0.00003 0.00012 -0.00010 0.00038 -0.00029 0.00021 -0.00015 -0.00006 -0.00011 0.00007 0.00004 -0.00011 0.00014 -0.00002 -0.00085 0.00015 0.00069 0.00011 -0.00015 0.00004 0.00022 -0.00017 -0.00004 -0.00001 -0.00004 0.00005 0.00052 0.00008 -0.00060 -0.00008 0.00015 -0.00007 -0.00003 0.00009 -0.00006 0.00002 0.00009 -0.00011 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 0.00000 0.00000 -0.00065 -0.00033 0.00175 0.00019 0.00009 -0.00020 0.00000 -0.00039 -0.00019 -0.00012 -0.00002 -0.00003 -0.00089 -0.00024 -0.00005 -0.00011 -0.00002 -0.00027 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00015 0.00009 0.00045 -0.00054 0.00000 -0.00004 0.00004 -0.00006 -0.00007 0.00013 0.00011 -0.00014 0.00003 -0.00012 -0.00067 0.00079 -0.00010 -0.00009 0.00019 -0.00011 0.00022 -0.00011 -0.00005 0.00000 0.00004 -0.00025 0.00058 -0.00033 -0.00012 0.00005 0.00006 0.00010 -0.00002 -0.00008 -0.00003 0.00002 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 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00058 0.00038 0.00245 0.00053 0.00000 -0.00017 0.00062 -0.00102 -0.00019 -0.00020 -0.00016 0.00019 0.00082 -0.00012 -0.00016 0.00022 -0.00021 0.00005 -0.00031 0.00174 -0.00039 -0.00003 -0.00008 0.00041 -0.00030 0.00187 -0.00156 0.00074 -0.00058 -0.00016 -0.00034 0.00033 0.00001 -0.00050 0.00055 -0.00005 -0.00393 0.00081 0.00312 0.00035 -0.00083 0.00048 0.00094 -0.00080 -0.00014 -0.00003 -0.00029 0.00032 0.00275 -0.00024 -0.00251 -0.00014 0.00014 0.00000 -0.00020 0.00059 -0.00039 0.00009 0.00060 -0.00069 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00123 0.00005 0.00420 0.00072 0.00009 -0.00037 0.00062 -0.00140 -0.00038 -0.00033 -0.00018 0.00017 -0.00007 -0.00036 -0.00021 0.00011 -0.00023 -0.00022 -0.00035 0.00170 -0.00042 -0.00006 -0.00012 0.00026 -0.00022 0.00232 -0.00210 0.00074 -0.00062 -0.00012 -0.00040 0.00026 0.00014 -0.00039 0.00041 -0.00002 -0.00405 0.00014 0.00391 0.00025 -0.00093 0.00067 0.00083 -0.00058 -0.00025 -0.00007 -0.00029 0.00036 0.00251 0.00033 -0.00284 -0.00026 0.00019 0.00006 -0.00010 0.00057 -0.00047 0.00006 0.00062 -0.00069 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 3.66794 3.68450 3.42221 2.66428 2.68891 2.76310 2.69493 2.66528 2.69677 2.67619 2.63905 2.64328 2.67993 2.66814 2.06448 2.66787 2.06191 2.67281 2.06541 2.69740 2.68716 2.06902 2.06926 1.83715 1.85642 2.37606 2.05070 1.84567 2.36857 2.06894 1.94320 2.17322 2.16676 1.94233 2.17389 2.16696 2.06614 2.11120 2.10584 2.06672 2.10844 2.10803 2.03741 2.12356 2.12221 2.02951 2.12011 2.13357 2.09257 2.11066 2.07995 2.03659 2.12089 2.12570 2.11950 2.08302 2.08067 2.11474 2.08179 2.08665 0.00000 3.14159 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -0.00001 3.14159 3.14158 -0.00001 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 -0.00001 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00002 -3.14158 -3.14158 0.00001 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000849 0.000179 0.007496 0.001033 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.101123e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 4 5 5 5 6 6 7 8 9 10 10 11 11 12 12 13 15 15 16 13 14 9 7 8 6 7 9 8 10 11 12 13 15 18 14 17 16 19 14 16 20 21 1.9416 1.9497 1.8087 1.4095 1.4229 1.4624 1.4258 1.4111 1.4273 1.4164 1.3966 1.3987 1.4182 1.4121 1.0926 1.4117 1.0912 1.4145 1.0932 1.4265 1.4222 1.0949 1.0951 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0008|-DE/DX = -0.0002|-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 7 6 6 7 5 5 8 4 4 5 4 4 6 3 3 5 6 6 15 7 7 14 8 8 16 1 1 9 2 2 11 10 10 16 12 12 15 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 7 9 9 8 10 10 5 11 11 6 12 12 5 13 13 15 18 18 14 17 17 16 19 19 9 14 14 11 13 13 16 20 20 15 21 21 105.2462 106.3776 136.0053 117.6172 105.7065 135.7446 118.5489 111.3602 124.5018 124.1379 111.3095 124.5313 124.1592 118.6137 120.9547 120.4316 118.3996 120.8578 120.7426 116.6877 121.7044 121.6079 116.2863 121.49 122.2237 119.7518 120.913 119.3352 116.7027 121.507 121.7904 121.4438 119.3157 119.2405 121.1621 119.2424 119.5955 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0002|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 8 8 7 7 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 4 4 5 5 4 4 6 6 3 3 5 5 6 6 18 18 7 7 17 17 8 8 19 19 1 1 9 9 10 10 20 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 7 7 8 8 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 16 16 16 5 11 6 12 8 10 8 10 4 11 4 11 3 13 3 13 4 12 4 12 15 18 15 18 14 17 14 17 16 19 16 19 1 14 1 14 16 20 16 20 2 13 2 13 15 21 15 21 2 11 2 11 12 21 12 -0.0001 179.9998 -0.0001 179.9998 -0.0003 -179.9996 180.0004 0.0011 0.0002 -179.9996 -180.0003 -0.0001 -0.0005 -180.0005 -179.9998 0.0002 0.0003 -179.9997 179.9997 -0.0002 179.9995 -0.0001 0.0002 -179.9994 -179.9998 0.0006 0.0 180.0005 -179.9999 0.0003 0.0 180.0002 0.0001 179.9999 180.0002 -0.0001 -0.0001 179.9997 179.9995 -0.0007 180.0002 0.0001 -0.0002 179.9996 0.0001 -179.9997 -180.0001 0.0002 -0.0005 -180.0003 -180.0002 0.0 -0.0001 -180.0003 -179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.00001 -0.00620 -0.00003 0.04520 0.03080 -0.09476 -0.04881 -0.04078 -0.00064 -0.00013 -0.06777 0.03869 0.00869 -0.02784 0.00000 0.05102 -0.04275 -0.00014 0.03533 -0.03606 0.00005 0.09274 0.00005 -0.06874 -0.00002 -0.03131 0.00002 -0.03475 0.01721 0.00001 -0.04462 0.05429 -0.11132 -0.00120 -0.11884 -0.03261 0.01408 0.00005 -0.00617 0.01852 0.00431 -0.00003 0.00269 0.09785 -0.04149 -0.06199 -0.08798 -0.13871 0.10624 0.04754 0.00123 -0.08249 0.04466 -0.01564 -0.17258 -0.10589 0.18776 0.71502 0.82243 -0.31410 0.53840 0.07260 0.35840 -0.03469 0.81423 0.00134 0.00000 -0.00263 -0.00580 0.03161 -0.00020 -0.00166 0.01609 -0.00858 0.00837 0.00418 -0.00675 0.00749 -0.00345 -0.00162 0.00007 0.00418 0.01038 -0.00606 0.00034 0.00069 -0.00002 0.00048 -0.00008 0.00060 0.00008 0.00014 -0.00001 0.00084 0.00062 -0.00072 0.00142 0.00106 -0.00113 0.00177 -0.00046 -0.00015 0.00000 -0.00028 -0.00112 0.00351 -0.00064 -0.00242 -0.00005 0.00221 0.00456 -0.00321 -0.00505 -0.00976 0.00100 0.00649 0.00712 0.00178 -0.03221 -0.00341 0.00888 0.02799 0.03679 0.00000 0.05738 -0.05019 -0.09045 -0.00007 -0.03036 0.03575 -0.14738 0.00022 -0.07575 0.00004 0.07935 0.03893 0.00005 0.00001 0.00110 0.00000 0.01483 0.00000 0.00001 -0.00001 -0.00003 -0.01205 0.00001 0.00000 0.00003 -0.02964 0.01323 -0.04824 0.00003 -0.15167 -0.36155 0.00233 -0.02462 -0.00015 0.27646 -0.50799 -0.00036 -0.21457 0.00192 -0.46053 -0.56851 -0.39776 -0.39175 0.15403 0.46819 -0.81000 0.03602 0.21928 0.00005 0.14465 0.06965 1.09185 0.00070 -0.31930 0.54089 -0.00027 0.00055 0.46116 -0.00037 -0.06662 0.93681 -1.99039 -0.57418 -1.30763 -0.01899 0.00061 0.14913 0.80272 0.25928 -0.35304 -0.00008 0.73765 -0.16566 -0.00222 0.88415 0.15998 0.00095 1.08938 0.00072 -0.11334 -0.00003 -0.29752 0.00006 -0.15982 -0.17376 0.00134 -0.13990 2.01707 -0.32988 -0.72352 -3.17902 -0.27403 -0.40400 0.00088 -0.67810 -0.07736 0.30066 -0.00144 -0.35494 1.02141 0.10220 0.31691 -0.48916 0.51160 -0.99698 -0.08203 -0.21251 0.09927 -0.40771 0.04770 0.24749 0.11791 -0.96983 -2.41696 -2.19168 0.82264 -1.94925 -0.89447 -1.45377 0.57527 -2.48900 -0.32011 -0.00002 0.00625 0.05919 -0.19132 0.07274 0.01453 -0.06299 0.04399 -0.05635 -0.05679 0.03336 -0.05189 -0.00337 0.02953 -0.03523 -0.04863 -0.03649 -0.02706 -0.04192 0.00833 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21436 0.79488 1.08571 1.21533 1.35749 0.27468 0.37169 0.53641 0.01633 0.01083 0.02028 1.21446 0.79310 0.98865 1.31570 1.35703 0.19806 0.46297 0.54095 0.00959 0.01393 0.01673 0.74382 1.22403 0.97474 1.00895 1.09459 0.91732 1.80337 1.78332 1.80207 0.22641 0.22814 0.22727 0.94062 0.68476 0.91600 0.90677 0.51046 0.94065 1.13237 0.85926 0.95513 0.90266 0.98201 1.18009 1.26398 0.17786 0.33376 0.45550 1.17421 0.81379 0.74804 0.38980 0.92002 0.90273 0.83495 -0.15325 -0.21778 0.22039 1.17425 0.81382 0.75255 0.39553 0.90363 0.92362 0.82283 -0.12912 -0.12788 0.22945 1.17437 0.81378 0.77147 0.32391 0.84351 0.87951 0.83888 -0.03336 0.00134 0.20032 1.17440 0.81375 0.77239 0.34237 0.88088 0.83288 0.83878 -0.08038 0.06038 0.20492 1.17426 0.81382 0.73392 0.73191 0.94610 0.81426 0.86469 0.01069 -0.03417 0.23791 1.17434 0.81401 0.75155 0.55214 0.92298 0.95077 0.75833 0.06003 0.17209 0.22783 1.17426 0.81405 0.74660 0.54030 0.89802 0.95638 0.80558 0.02580 0.18197 0.21450 1.17429 0.81411 0.74862 0.54537 0.91094 0.95663 0.78545 0.05618 0.13155 0.23704 1.17436 0.81393 0.72812 0.72263 0.84164 0.87384 0.86895 -0.04769 -0.01085 0.26276 1.17441 0.81396 0.73883 0.69154 0.81794 0.91009 0.84100 -0.02202 -0.04935 0.26479 1.17437 0.81412 0.75393 0.51969 0.92643 0.93063 0.76667 0.05197 0.06181 0.24466 1.17439 0.81413 0.75644 0.52646 0.94560 0.91439 0.75499 0.13734 -0.05316 0.23998 0.50709 0.20488 0.51425 0.22122 0.51364 0.22086 0.51731 0.24842 0.51681 0.24598 2.7448 -0.2793 0.0000 2.7590 -107.7677 -111.6513 -120.3265 2.3026 0.0011 0.0003 5.4808 1.5972 -7.0780 2.3026 0.0011 0.0003 299.4513 -63.0529 -0.0075 88.3829 -24.0340 -0.0053 76.1242 -22.2237 -0.0034 0.0083 -5336.2753 -1726.3542 -143.1583 28.5944 0.0155 74.6848 -0.0027 -0.0099 -0.0067 -1165.7709 -1050.0382 -336.6831 -0.0141 0.0103 13.2336 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.38879999999983 AuxInfo=1/0/N:15,16,10,12,11,6,14,8,7,5,13,9,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:21BrBrClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s4s5;s4s6;s3s5;s6;s7;s8;s1s9;s2s11s13;s10;s12s15;s11;s10;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.442925 0.000000 3.314792 5.760737 0.000000 6.133667 5.358129 5.109492 0.000000 4.244096 4.781210 2.776246 2.341665 0.000000 5.581559 6.195705 3.378178 2.353219 1.462366 0.000000 4.732338 4.175610 4.094213 1.409490 1.425767 2.312383 0.000000 6.528902 6.426354 4.741178 1.422859 2.303402 1.427271 2.250767 0.000000 2.917904 4.273534 1.808732 3.646147 1.411150 2.664396 2.426829 3.707305 0.000000 6.314744 7.441505 3.476542 3.670735 2.666746 1.416352 3.720204 2.444454 3.492004 0.000000 4.271642 2.875428 4.673840 2.483401 2.493650 3.663695 1.396620 3.605360 2.865243 5.045410 0.000000 7.901090 7.765383 5.864309 2.497409 3.658443 2.497041 3.605562 1.398678 5.038289 2.890809 4.907635 0.000000 1.941639 2.956917 2.814530 4.193029 2.455596 3.890136 2.790703 4.667725 1.418192 4.873667 2.479853 6.059358 0.000000 2.941209 1.949728 4.134853 3.724771 2.831949 4.256244 2.390508 4.607049 2.455288 5.492046 1.411719 5.985542 1.426502 0.000000 7.714307 8.625129 4.864382 4.184961 3.866566 2.429530 4.648734 2.770106 4.857458 1.412109 6.037702 2.470927 6.206097 6.683844 0.000000 8.405013 8.767205 5.886910 3.738167 4.249437 2.827851 4.606838 2.389448 5.487232 2.472255 5.984344 1.414507 6.702735 6.891846 1.422207 0.000000 5.131395 2.972934 5.764972 2.778289 3.481361 4.482558 2.177896 4.118517 3.956445 5.895249 1.091238 5.273374 3.473982 2.190556 6.750468 6.495215 0.000000 5.986309 7.617960 2.839950 4.540647 3.025277 2.187977 4.311023 3.445701 3.411346 1.092588 5.516641 3.983355 4.828405 5.700604 2.182924 3.462758 6.469102 0.000000 8.665887 8.139365 6.861998 2.786596 4.473788 3.484904 4.112827 2.179125 5.882460 3.983850 5.267706 1.093150 6.767392 6.490353 3.472508 2.201097 5.417216 5.076424 0.000000 8.407896 9.586506 5.344525 5.279619 4.805561 3.422959 5.696485 3.864857 5.646389 2.169543 7.074720 3.452735 7.039209 7.637500 1.094911 2.177797 7.821582 2.506760 4.368299 0.000000 9.497960 9.807897 6.917906 4.652116 5.341844 3.922751 5.634585 3.388397 6.580535 3.455526 6.992552 2.171033 7.796204 7.953432 2.181784 1.095070 7.430107 4.356093 2.532538 2.497872 0.000000 0.5196352 0.1752383 0.1310454 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= 178 178 178 178 178 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 5886 NPrTT= 29240 LenC2= 5480 LenP2D= 18549. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 180 RedAO= T EigKep= 3.58D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -1021.30011025738 -1021.34504072932 -0.044930471937 -1021.47295256244 -0.127911833123 -1021.46720796015 0.005744602296 -1021.50894394864 -0.041735988494 -1021.51187542246 -0.002931473818 -1021.51195754964 -0.000082127186 -1021.51200239869 -0.000044849049 -1021.51200337067 -0.000000971973 -1021.51200387783 -0.000000507160 -1021.51200389449 -0.000000016664 -1021.51200389624 -0.000000001753 -1021.51200389639 -0.000000000148 -1021.51200389639 0.000000000000 -1021.51200389641 -0.000000000015 -1021.51200390 15 1.000515338648e+03 -4.478074610892e+03 1.411518223943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772927. IVT= 117952 IEndB= 117952 NGot= 939524096 MDV= 806715950 LenX= 806715950 LenY= 806683109 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.07988565e+00 -1.09868780e-01 -8.24437683e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.012627155 0.016718448 0.000000941 -0.015945894 -0.011661668 -0.000001690 0.007028684 0.047639350 0.000005495 0.001701476 -0.000199071 0.000007596 0.007433324 -0.017182018 -0.000009798 -0.007724758 -0.013424085 0.000006226 -0.003338871 0.005048879 0.000007635 -0.002937344 0.000083674 -0.000008317 -0.007083420 -0.030437271 -0.000017780 0.001984854 0.013434766 0.000002535 0.005783611 -0.008126273 -0.000010866 -0.000320266 -0.005982728 -0.000005031 0.001110086 0.000417538 0.000008400 0.000842638 -0.003819541 0.000001632 0.005666309 0.010494552 -0.000003196 0.012728782 -0.003009271 0.000015598 -0.000845021 0.000045079 0.000005143 0.000344349 0.001972102 0.000006503 0.001000571 -0.004153598 -0.000001419 0.002366466 0.002487238 -0.000006148 0.002831579 -0.000346101 -0.000003460 0.047639350 0.009306113 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1021.52094811830 -1021.52099339975 -0.000045281459 -1021.52097275769 0.000020642061 -1021.52100891718 -0.000036159491 -1021.52101027151 -0.000001354325 -1021.52101035753 -0.000000086025 -1021.52101037046 -0.000000012931 -1021.52101037108 -0.000000000613 -1021.52101037127 -0.000000000192 -1021.52101037127 -0.000000000002 -1021.52101037 10 9.998284948471e+02 -4.449082538189e+03 1.397455312157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772927. IVT= 117952 IEndB= 117952 NGot= 939524096 MDV= 806715950 LenX= 806715950 LenY= 806683109 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= 16290 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 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 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4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21591 0.79092 1.09115 1.19473 1.36025 0.29206 0.36951 0.54156 0.01566 0.01160 0.02069 1.21581 0.78974 0.98982 1.30062 1.35956 0.21454 0.46190 0.54609 0.00949 0.01497 0.01731 0.74385 1.22399 0.97507 1.00928 1.09555 0.92274 1.80310 1.78179 1.80231 0.22677 0.22881 0.22757 0.93310 0.65800 0.91528 0.92573 0.55233 0.96014 1.13238 0.85925 0.95543 0.90527 0.97544 1.17914 1.26426 0.18247 0.34073 0.45761 1.17424 0.81382 0.74805 0.41088 0.91533 0.89916 0.83085 -0.15855 -0.23610 0.22407 1.17428 0.81385 0.75079 0.42250 0.89441 0.91925 0.82068 -0.12928 -0.12497 0.23071 1.17438 0.81379 0.77077 0.33397 0.83942 0.87658 0.83962 -0.03533 -0.00397 0.20125 1.17442 0.81377 0.77159 0.35495 0.87635 0.83079 0.83643 -0.08321 0.05445 0.20666 1.17441 0.81384 0.72941 0.78710 0.92940 0.76939 0.85299 -0.00966 -0.02550 0.23768 1.17438 0.81403 0.75202 0.56400 0.91368 0.94487 0.75263 0.05770 0.17297 0.23016 1.17429 0.81407 0.74766 0.54461 0.89096 0.95514 0.80163 0.00658 0.17997 0.21777 1.17432 0.81413 0.74833 0.55508 0.90223 0.95154 0.78274 0.05349 0.12757 0.24048 1.17443 0.81397 0.72883 0.73830 0.82996 0.85884 0.85887 -0.03128 -0.00248 0.26103 1.17448 0.81399 0.73891 0.70576 0.80244 0.89454 0.83456 -0.00434 -0.04366 0.26359 1.17440 0.81414 0.75401 0.53057 0.92051 0.92376 0.76214 0.05028 0.06074 0.24839 1.17443 0.81415 0.75659 0.53868 0.94098 0.90597 0.74949 0.13401 -0.04549 0.24292 0.50648 0.20533 0.51237 0.22325 0.51065 0.22847 0.51471 0.25292 0.51458 0.24979 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Br Cl O C C C C C C C C C C C C H H H H H 0.095955 0.080140 0.014590 -0.251985 0.378241 0.227792 0.189511 0.163795 -0.259055 -0.376440 -0.332677 -0.349906 -0.230451 -0.180285 -0.238941 -0.211739 0.288196 0.264377 0.260880 0.232372 0.235629 0.00000 1.14801301e+00 -2.13326994e-01 -2.59621066e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9180 -0.5422 -0.0001 2.9679 -107.2693 -111.9763 -120.9568 2.7487 0.0001 0.0005 6.1315 1.4245 -7.5560 2.7487 0.0001 0.0005 309.8318 -66.0393 -0.0162 89.2708 -24.7141 -0.0063 78.0781 -23.1574 -0.0050 0.0010 -5453.7373 -1813.4187 -144.4720 30.7018 0.0351 73.0214 -0.0513 0.0449 -0.0616 -1189.0528 -1077.4761 -353.5566 -0.0081 0.0154 12.2282 0 -1021.5210104 9.95E-9 3.771E-4 4.5586033,1.0591058,-5.6177091,2.0435868,0.0000452,0.000408 C01 [X(C12H5Br2Cl1O1)] 1.148013 -0.213327 -0.000026 @ -0.000002763 -0.000155696 0.000000102 -0.000038776 -0.000085331 -0.000000059 0.000354649 0.000328034 0.000000033 0.000131396 0.000121612 0.000000079 0.000345416 0.001461316 -0.000000847 -0.000063187 -0.000250351 0.000001048 -0.000392755 -0.000412468 -0.000000133 0.000112686 -0.000082876 -0.000000111 -0.000004688 -0.001713625 0.000000124 0.000050625 -0.000125130 0.000000298 0.000054590 0.000138204 0.000000568 0.000138623 -0.000052776 -0.000000183 -0.000575907 0.001423553 -0.000000232 -0.000022908 -0.000746813 0.000000122 0.000042128 -0.000065323 -0.000000353 -0.000088928 0.000108465 -0.000000328 0.000071142 0.000059440 -0.000000296 -0.000065549 -0.000091241 -0.000000365 -0.000076075 0.000098960 0.000000114 0.000043758 -0.000058867 0.000000229 -0.000013476 0.000100912 0.000000192 355.38879999999983 AuxInfo=1/0/N:15,16,10,12,11,6,14,8,7,5,13,9,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:21BrBrClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s4s5;s4s6;s3s5;s6;s7;s8;s1s9;s2s11s13;s10;s12s15;s11;s10;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000184803 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C12H5Br2ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 355.38879999999983 0 1 AuxInfo=1/0/N:15,16,10,12,11,6,14,8,7,5,13,9,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:21BrBrClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s4s5;s4s6;s3s5;s6;s7;s8;s1s9;s2s11s13;s10;s12s15;s11;s10;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6948.inp" -scrdir="/scratch/" chk=000184803-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 000184803 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 79 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001697 0.000374 0.005691 0.001371 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.967178e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1030.2777286838 180 406 180 58 58 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 21 21 21 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 0 355.38879999999983 AuxInfo=1/0/N:15,16,10,12,11,6,14,8,7,5,13,9,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:21BrBrClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s4s5;s4s6;s3s5;s6;s7;s8;s1s9;s2s11s13;s10;s12s15;s11;s10;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.442924 0.000000 3.314792 5.760736 0.000000 6.133667 5.358129 5.109492 0.000000 4.244095 4.781209 2.776246 2.341665 0.000000 5.581559 6.195705 3.378178 2.353219 1.462366 0.000000 4.732338 4.175610 4.094213 1.409491 1.425767 2.312384 0.000000 6.528902 6.426354 4.741178 1.422859 2.303403 1.427271 2.250768 0.000000 2.917904 4.273533 1.808732 3.646148 1.411150 2.664396 2.426830 3.707306 0.000000 6.314744 7.441505 3.476542 3.670736 2.666747 1.416352 3.720204 2.444454 3.492004 0.000000 4.271642 2.875428 4.673840 2.483402 2.493650 3.663695 1.396620 3.605360 2.865242 5.045410 0.000000 7.901090 7.765383 5.864309 2.497409 3.658443 2.497041 3.605562 1.398677 5.038289 2.890809 4.907635 0.000000 1.941639 2.956917 2.814530 4.193029 2.455595 3.890136 2.790703 4.667725 1.418192 4.873667 2.479853 6.059358 0.000000 2.941209 1.949727 4.134853 3.724771 2.831949 4.256245 2.390508 4.607049 2.455288 5.492046 1.411718 5.985542 1.426503 0.000000 7.714307 8.625128 4.864382 4.184960 3.866567 2.429530 4.648734 2.770105 4.857458 1.412109 6.037702 2.470926 6.206098 6.683844 0.000000 8.405013 8.767205 5.886910 3.738167 4.249438 2.827851 4.606838 2.389447 5.487233 2.472256 5.984344 1.414506 6.702735 6.891846 1.422207 0.000000 5.131394 2.972934 5.764971 2.778290 3.481361 4.482558 2.177896 4.118517 3.956445 5.895249 1.091238 5.273375 3.473982 2.190556 6.750468 6.495215 0.000000 5.986309 7.617960 2.839949 4.540647 3.025277 2.187977 4.311023 3.445700 3.411346 1.092588 5.516640 3.983355 4.828404 5.700604 2.182924 3.462758 6.469102 0.000000 8.665887 8.139365 6.861998 2.786596 4.473789 3.484904 4.112827 2.179125 5.882460 3.983851 5.267706 1.093151 6.767392 6.490353 3.472508 2.201097 5.417216 5.076425 0.000000 8.407896 9.586506 5.344525 5.279619 4.805561 3.422958 5.696485 3.864856 5.646389 2.169543 7.074720 3.452735 7.039209 7.637500 1.094911 2.177798 7.821582 2.506760 4.368299 0.000000 9.497961 9.807898 6.917906 4.652116 5.341845 3.922751 5.634585 3.388397 6.580535 3.455526 6.992553 2.171033 7.796205 7.953433 2.181784 1.095070 7.430107 4.356094 2.532538 2.497872 0.000000 C12H5Br2ClO 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 0 355.38879999999983 AuxInfo=1/0/N:15,16,10,12,11,6,14,8,7,5,13,9,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:21BrBrClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s4s5;s4s6;s3s5;s6;s7;s8;s1s9;s2s11s13;s10;s12s15;s11;s10;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;; 0.5196354 0.1752383 0.1310454 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= 5886 NPrTT= 29240 LenC2= 5480 LenP2D= 18549. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 180 RedAO= T EigKep= 3.58D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -1021.33090166853 -1021.36975224958 -0.038850581043 -1021.48412638927 -0.114374139694 -1021.48111928128 0.003007107994 -1021.51980934935 -0.038690068076 -1021.52092622172 -0.001116872372 -1021.52097950259 -0.000053280864 -1021.52101268746 -0.000033184872 -1021.52101327170 -0.000000584240 -1021.52101370046 -0.000000428757 -1021.52101372105 -0.000000020596 -1021.52101372273 -0.000000001675 -1021.52101372293 -0.000000000206 -1021.52101372292 0.000000000012 -1021.52101372291 0.000000000012 -1021.52101372 15 9.998284251159e+02 -4.449082372936e+03 1.397455205413e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773215. IVT= 118240 IEndB= 118240 NGot= 402653184 MDV= 269844750 LenX= 269844750 LenY= 269811909 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652790 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135661627. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 64 vectors produced by pass 0 Test12= 1.07D-14 1.52D-09 XBig12= 7.30D+02 1.97D+01. AX will form 64 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.07D-14 1.52D-09 XBig12= 1.27D+02 2.07D+00. 63 vectors produced by pass 2 Test12= 1.07D-14 1.52D-09 XBig12= 1.74D+00 2.17D-01. 63 vectors produced by pass 3 Test12= 1.07D-14 1.52D-09 XBig12= 2.36D-03 6.96D-03. 59 vectors produced by pass 4 Test12= 1.07D-14 1.52D-09 XBig12= 7.42D-07 7.19D-05. 18 vectors produced by pass 5 Test12= 1.07D-14 1.52D-09 XBig12= 1.50D-10 1.04D-06. 2 vectors produced by pass 6 Test12= 1.07D-14 1.52D-09 XBig12= 1.96D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 332 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.653 -2.883 183.412 -0.001 -0.007 61.644 545.098 -4.223 400.553 -0.004 -0.020 89.251 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1128.100S 2017-10-11T11:03:20.000+02:00 -100.72946 -18.84578 -10.00242 -9.99698 -9.99477 -9.99389 -9.98555 -9.95679 -9.94735 -9.94492 -9.93136 -9.93026 -9.92997 -9.92438 -9.20840 -7.03449 -7.02042 -7.01972 -1.03651 -0.85136 -0.80854 -0.79900 -0.77821 -0.76284 -0.73135 -0.70692 -0.68467 -0.67589 -0.60465 -0.58524 -0.56021 -0.55310 -0.49830 -0.48995 -0.47477 -0.43463 -0.43059 -0.42942 -0.42325 -0.41524 -0.40550 -0.37834 -0.37773 -0.36809 -0.35138 -0.34139 -0.34047 -0.32285 -0.32083 -0.29661 -0.29574 -0.28367 -0.28049 -0.26294 -0.25068 -0.24638 -0.22188 -0.22124 -0.09402 -0.09251 -0.06595 -0.04839 -0.04045 -0.03105 -0.01760 0.02900 0.04273 0.04298 0.05428 0.05712 0.06224 0.07346 0.07502 0.08712 0.10543 0.11597 0.12320 0.12955 0.14463 0.15385 0.17041 0.18549 0.18616 0.19280 0.22148 0.22909 0.24304 0.24898 0.25579 0.26163 0.27400 0.28884 0.29886 0.30289 0.31808 0.32086 0.33343 0.33555 0.33989 0.34346 0.35517 0.36265 0.36526 0.36727 0.36745 0.36833 0.38445 0.38814 0.39714 0.40568 0.41319 0.42044 0.42720 0.43601 0.43669 0.44633 0.46334 0.46437 0.46651 0.47504 0.50503 0.51696 0.52868 0.55670 0.56419 0.57657 0.58719 0.60690 0.61638 0.64776 0.65231 0.68672 0.69117 0.72768 0.74126 0.74601 0.76429 0.78646 0.82519 0.84345 0.86315 0.89905 0.91087 0.94677 0.97428 0.98286 0.99055 1.00501 1.02223 1.09059 1.10112 1.12869 1.13310 1.19330 1.21207 1.22443 1.30010 1.34043 1.44422 1.75151 5.85868 5.90628 5.92340 7.18083 8.71256 8.98296 22.22009 22.41761 22.49962 22.52699 22.53732 22.56144 22.60019 22.65009 22.66557 22.69178 22.75260 22.78533 41.51867 217.76961 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 Br Br Cl O C C C C C C C C C C C C H H H H H 0.095961 0.080142 0.014593 -0.251990 0.378240 0.227788 0.189524 0.163780 -0.259087 -0.376436 -0.332685 -0.349885 -0.230486 -0.180241 -0.238945 -0.211731 0.288198 0.264378 0.260879 0.232374 0.235627 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Br Cl O C C C C C C C C C C C C 0.095961 0.080142 0.014593 -0.251990 0.378240 0.227788 0.189524 0.163780 -0.259087 -0.112058 -0.044487 -0.089006 -0.230486 -0.180241 -0.006570 0.023897 0.00000 -1.14377770e+00 -2.35000652e-01 2.60825705e-05 3.06652598e+02 -2.88276366e+00 1.83411707e+02 -6.49380318e-04 -7.30883322e-03 6.16435828e+01 -7.0799 -4.0860 -0.0019 -0.0015 -0.0013 2.7236 51.0729 54.7162 105.1467 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 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