Gaussian 09 GINC-KIMIK2131 CBGUSER 000049973 EM64L-G09RevD.01 15-May-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 479.7437999999998 0 1 AuxInfo=1/0/N:10,11,12,13,6,7,14,15,16,17,8,9,1,2,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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:21BrBrBrBrOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s5s6;s5s7;s6;s7;s8;s9;s1s10;s2s11;s3s12s14;s4s13s15;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20296.inp" -scrdir="/scratch/" chk=000049973.chk nprocshared=8 mem=31GB #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 000049973 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 79 79 79 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 14 15 16 17 8 9 7 8 10 9 11 12 13 14 18 15 19 16 20 17 21 16 17 1.9044 1.9045 1.9049 1.9049 1.3621 1.362 1.4256 1.3913 1.4071 1.3915 1.4071 1.3938 1.3939 1.4013 1.0867 1.4014 1.0866 1.398 1.0845 1.3978 1.0845 1.3966 1.3968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 8 6 6 9 5 5 6 5 5 7 6 6 14 7 7 15 8 8 16 9 9 17 1 1 10 2 2 11 3 3 12 4 4 13 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 17 17 17 9 8 10 10 9 11 11 6 12 12 7 13 13 14 18 18 15 19 19 16 20 20 17 21 21 10 16 16 11 17 17 12 14 14 13 15 15 107.1671 105.9912 135.6277 118.3811 105.9889 135.6335 118.3776 110.4286 125.4507 124.1207 110.4241 125.4588 124.1171 118.7949 119.822 121.3831 118.8019 119.8149 121.3833 116.4706 120.8445 122.6849 116.4718 120.8432 122.6849 116.3225 122.6533 121.0242 116.3088 122.678 121.0131 116.1803 122.6112 121.2085 116.1927 122.5889 121.2185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 5 5 6 6 5 5 7 7 6 6 18 18 7 7 19 19 8 8 20 20 9 9 21 21 1 1 10 10 2 2 11 11 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 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 14 14 14 14 15 15 15 15 8 8 9 9 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 6 12 7 13 9 11 9 11 5 12 5 12 14 18 14 18 5 13 5 13 15 19 15 19 16 20 16 20 17 21 17 21 1 16 1 16 2 17 2 17 3 14 3 14 4 15 4 15 3 12 3 12 4 13 4 13 0.0145 -179.9895 -0.0101 179.9946 0.0066 179.997 -179.9929 -0.0024 -0.0132 179.9909 179.9864 -0.0096 179.9945 -0.0007 -0.0049 179.9999 0.0021 179.9974 -179.9903 0.005 179.9871 -0.0003 -0.0233 179.9892 -179.9906 0.0049 0.0048 -179.9997 179.9942 0.0081 -0.0004 -179.9865 179.9891 0.0239 -0.0157 -179.9809 179.9606 0.038 -0.0522 -179.9748 179.9686 0.0146 -0.0268 -179.9808 -179.9732 0.0147 0.0126 -179.9995 0.0567 -179.9923 -179.9803 -0.0294 0.0353 -179.9517 179.953 -0.0341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5671 NPrTT= 27804 LenC2= 5409 LenP2D= 18516. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 182 RedAO= T EigKep= 3.48D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01924 0.01997 0.02025 0.02030 0.02039 0.02065 0.02075 0.02100 0.02101 0.02124 0.02125 0.02125 0.02126 0.02146 0.02146 0.02171 0.02172 0.02188 0.15085 0.16000 0.16000 0.16004 0.17995 0.18015 0.18033 0.19197 0.22373 0.23096 0.23740 0.24001 0.24056 0.25000 0.25000 0.25000 0.25000 0.25004 0.25027 0.25878 0.30490 0.35207 0.35230 0.35457 0.35515 0.38545 0.40692 0.41703 0.41790 0.43444 0.44368 0.45307 0.45533 0.45837 0.46377 0.46429 0.47333 0.50775 0.51458 RFO step: Lambda=-2.47050970D-06. 1 2 0.00037808 0.00000018 0.00000013 0.00000008 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 3.68797 3.68797 3.68130 3.68131 2.67810 2.67807 2.75868 2.69355 2.66444 2.69355 2.66444 2.64024 2.64024 2.66781 2.06547 2.66781 2.06547 2.67335 2.06342 2.67336 2.06342 2.69407 2.69407 1.83235 1.85109 2.35724 2.07486 1.85109 2.35723 2.07486 1.94512 2.18113 2.15693 1.94513 2.18113 2.15692 2.07329 2.12032 2.08957 2.07329 2.12032 2.08957 2.03867 2.12612 2.11840 2.03867 2.12612 2.11839 2.04827 2.12347 2.11145 2.04828 2.12347 2.11144 2.04576 2.12625 2.11117 2.04575 2.12625 2.11118 0.00002 -3.14159 -0.00002 -3.14159 0.00001 -3.14159 3.14159 -0.00001 -0.00002 3.14159 3.14158 0.00001 -3.14158 0.00002 0.00000 -3.14159 0.00000 3.14158 -3.14158 -0.00001 3.14159 -0.00001 -0.00001 3.14157 -3.14158 0.00001 -0.00001 3.14157 -3.14159 0.00000 0.00002 -3.14158 -3.14158 0.00000 0.00001 3.14159 3.14158 0.00001 0.00000 -3.14157 -3.14158 0.00001 0.00002 -3.14158 -3.14158 -0.00002 0.00002 3.14158 -0.00002 3.14157 3.14158 -0.00001 -0.00001 -3.14156 3.14156 0.00001 -0.00012 -0.00011 -0.00013 -0.00013 0.00020 0.00020 -0.00031 -0.00054 0.00023 -0.00054 0.00023 0.00001 0.00001 0.00014 -0.00002 0.00014 -0.00002 0.00024 -0.00007 0.00024 -0.00007 -0.00030 -0.00030 -0.00023 0.00011 -0.00007 -0.00004 0.00011 -0.00007 -0.00004 0.00001 -0.00013 0.00012 0.00000 -0.00013 0.00012 0.00000 -0.00006 0.00006 0.00000 -0.00006 0.00006 -0.00003 -0.00004 0.00007 -0.00003 -0.00004 0.00007 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -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 0.00000 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 -0.00010 -0.00009 -0.00023 -0.00023 0.00121 0.00122 0.00001 -0.00050 -0.00019 -0.00050 -0.00019 -0.00021 -0.00021 0.00010 -0.00005 0.00010 -0.00005 0.00013 -0.00007 0.00014 -0.00007 0.00002 0.00001 -0.00056 0.00024 -0.00020 -0.00005 0.00025 -0.00020 -0.00005 0.00004 -0.00027 0.00024 0.00004 -0.00027 0.00024 0.00003 0.00035 -0.00037 0.00002 0.00035 -0.00037 -0.00003 0.00039 -0.00036 -0.00003 0.00039 -0.00036 -0.00007 0.00008 -0.00001 -0.00006 0.00007 -0.00001 -0.00005 0.00022 -0.00017 -0.00005 0.00022 -0.00017 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00053 -0.00053 -0.00053 -0.00053 -0.00010 -0.00009 -0.00083 -0.00088 0.00063 -0.00087 0.00063 0.00012 0.00012 0.00028 -0.00001 0.00028 -0.00001 0.00050 -0.00013 0.00050 -0.00013 -0.00067 -0.00066 -0.00042 0.00009 -0.00002 -0.00008 0.00009 -0.00001 -0.00008 0.00012 -0.00038 0.00026 0.00012 -0.00038 0.00026 -0.00008 -0.00053 0.00062 -0.00008 -0.00053 0.00062 -0.00017 -0.00046 0.00063 -0.00017 -0.00046 0.00063 0.00004 -0.00005 0.00001 0.00003 -0.00004 0.00001 0.00011 -0.00017 0.00007 0.00011 -0.00018 0.00007 -0.00004 -0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00004 0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00003 0.00004 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00004 -0.00003 0.00003 -0.00004 0.00000 -0.00002 -0.00001 -0.00003 -0.00004 0.00003 -0.00005 0.00002 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00007 0.00008 0.00001 -0.00063 -0.00062 -0.00076 -0.00076 0.00111 0.00113 -0.00081 -0.00138 0.00045 -0.00137 0.00045 -0.00009 -0.00009 0.00038 -0.00006 0.00038 -0.00007 0.00063 -0.00020 0.00063 -0.00020 -0.00065 -0.00065 -0.00098 0.00034 -0.00021 -0.00012 0.00034 -0.00021 -0.00013 0.00016 -0.00065 0.00049 0.00015 -0.00065 0.00050 -0.00006 -0.00019 0.00024 -0.00006 -0.00019 0.00024 -0.00020 -0.00006 0.00027 -0.00021 -0.00006 0.00027 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00006 0.00005 -0.00011 0.00006 0.00005 -0.00011 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00003 -0.00004 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00006 0.00005 -0.00001 3.68735 3.68735 3.68054 3.68055 2.67921 2.67920 2.75787 2.69218 2.66489 2.69218 2.66489 2.64015 2.64016 2.66819 2.06540 2.66819 2.06540 2.67399 2.06322 2.67399 2.06322 2.69342 2.69342 1.83137 1.85142 2.35703 2.07473 1.85142 2.35702 2.07474 1.94528 2.18048 2.15742 1.94528 2.18048 2.15742 2.07323 2.12014 2.08982 2.07323 2.12014 2.08982 2.03847 2.12606 2.11866 2.03847 2.12606 2.11866 2.04824 2.12350 2.11144 2.04825 2.12350 2.11144 2.04582 2.12629 2.11107 2.04582 2.12630 2.11107 -0.00001 3.14159 0.00001 -3.14159 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00001 -3.14159 3.14158 -0.00001 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14158 -0.00001 0.00002 3.14159 -3.14158 0.00000 0.00001 3.14159 3.14158 0.00001 -0.00001 -3.14159 -0.00002 3.14159 3.14158 0.00000 -0.00001 3.14157 -3.14157 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000538 0.000112 0.001279 0.000378 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.154589e-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 5 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 14 15 16 17 8 9 7 8 10 9 11 12 13 14 18 15 19 16 20 17 21 16 17 1.9516 1.9516 1.9481 1.9481 1.4172 1.4172 1.4598 1.4254 1.41 1.4254 1.41 1.3972 1.3972 1.4117 1.093 1.4117 1.093 1.4147 1.0919 1.4147 1.0919 1.4256 1.4256 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003 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 8 7 7 8 6 6 9 5 5 6 5 5 7 6 6 14 7 7 15 8 8 16 9 9 17 1 1 10 2 2 11 3 3 12 4 4 13 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 17 17 17 9 8 10 10 9 11 11 6 12 12 7 13 13 14 18 18 15 19 19 16 20 20 17 21 21 10 16 16 11 17 17 12 14 14 13 15 15 104.986 106.0594 135.06 118.8805 106.0594 135.0596 118.881 111.4472 124.9697 123.5831 111.4478 124.9697 123.5825 118.7907 121.4856 119.7237 118.7908 121.4855 119.7237 116.8073 121.8176 121.3751 116.8075 121.8175 121.375 117.3572 121.6658 120.977 117.3577 121.6657 120.9766 117.2136 121.8251 120.9614 117.2131 121.8253 120.9616 -DE/DX = -0.0002|-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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 8 8 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 5 5 6 6 5 5 7 7 6 6 18 18 7 7 19 19 8 8 20 20 9 9 21 21 1 1 10 10 2 2 11 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 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 14 14 14 14 15 15 15 8 8 9 9 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 6 12 7 13 9 11 9 11 5 12 5 12 14 18 14 18 5 13 5 13 15 19 15 19 16 20 16 20 17 21 17 21 1 16 1 16 2 17 2 17 3 14 3 14 4 15 4 15 3 12 3 12 4 13 4 0.0013 180.0002 -0.0009 -179.9999 0.0007 180.0002 179.9998 -0.0007 -0.0013 -180.0001 -180.0006 0.0006 180.0007 0.0012 -0.0003 -179.9998 0.0001 -180.0008 180.0005 -0.0004 -180.0001 -0.0007 -0.0006 -180.0012 180.0005 0.0003 -0.0008 -180.001 180.0003 -0.0002 0.0013 180.0008 -179.999 0.0002 0.0005 179.9997 -180.0007 0.0006 -0.0001 180.0012 -179.9993 0.0007 0.0009 180.001 180.0008 -0.0013 0.0014 -180.0008 -0.0012 179.9987 179.9995 -0.0005 -0.0005 180.0017 -180.0019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 479.7437999999998 AuxInfo=1/0/N:10,11,12,13,6,7,14,15,16,17,8,9,1,2,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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:21BrBrBrBrOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s5s6;s5s7;s6;s7;s8;s9;s1s10;s2s11;s3s12s14;s4s13s15;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 8.724900 0.000000 3.450789 10.139801 0.000000 10.139857 3.451032 10.419300 0.000000 5.996160 5.996293 5.265978 5.266092 0.000000 4.146247 5.443335 4.703113 6.080608 2.261473 0.000000 5.443319 4.146302 6.080533 4.703179 2.261473 1.425600 0.000000 4.646762 6.381241 4.113696 6.305928 1.362142 1.391339 2.249672 0.000000 6.381274 4.647047 6.305827 4.113794 1.362023 2.249791 1.391532 2.192200 0.000000 2.820900 6.160067 4.214820 7.319733 3.570958 1.407086 2.622968 2.403512 3.648675 0.000000 6.160232 2.820853 7.319733 4.214708 3.570918 2.623023 1.407087 3.648561 2.403634 3.437300 0.000000 4.212893 7.745358 2.816524 7.640545 2.449574 2.460502 3.599440 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-0.20439 -0.16933 -0.31494 0.00039 -0.36550 -0.65742 -0.29951 0.46144 0.12329 0.08710 -0.02311 -0.40025 0.68836 0.00048 0.29359 0.77538 -0.86833 -1.00117 -0.00044 0.00227 -0.44038 1.33939 0.00089 0.00424 0.56778 -0.84541 -0.25872 0.32145 1.02830 -0.00080 0.00250 1.28967 -0.73542 0.94008 -0.67120 -0.04293 -0.42728 0.27437 0.00070 -0.00059 0.38376 -1.01000 -0.00208 -0.96089 -0.06937 -0.37533 -0.00173 1.22043 -0.00307 0.00144 -0.45710 -0.00775 0.00108 -2.05328 0.35090 0.00625 1.03026 1.39381 1.74876 0.56582 0.54109 0.62706 0.23476 -1.92376 -0.00084 -0.73353 -0.27464 1.35820 -0.30407 0.27694 -0.13052 -0.34811 0.13799 -1.35833 -1.18530 1.08532 -1.21173 -0.34205 -1.54451 -1.16975 -0.41876 -0.43715 -0.58655 1.91370 -1.75967 -2.47566 -2.75151 0.31592 -0.35693 -0.41758 -0.48276 -0.39494 -0.05471 -0.09903 -0.00745 0.05377 -0.15752 0.10385 -0.04077 0.01047 0.04257 0.02966 0.08186 -0.12231 0.01035 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21407 0.79639 1.18163 1.12205 1.36131 0.34930 0.31726 0.54237 0.01676 0.01044 0.01768 1.21407 0.79637 1.18178 1.12186 1.36132 0.34943 0.31715 0.54237 0.01676 0.01044 0.01768 1.21443 0.79489 0.97262 1.33207 1.35820 0.18557 0.47692 0.53941 0.00924 0.01587 0.01700 1.21443 0.79490 0.97255 1.33216 1.35819 0.18550 0.47700 0.53942 0.00924 0.01587 0.01700 1.13222 0.85940 0.94804 0.87230 0.99696 1.22337 1.26162 0.13646 0.33758 0.44384 1.17419 0.81378 0.75249 0.39094 0.92463 0.92584 0.82719 -0.10818 -0.13591 0.22799 1.17419 0.81378 0.75248 0.39108 0.92460 0.92578 0.82718 -0.10816 -0.13582 0.22802 1.17429 0.81374 0.77357 0.28342 0.87013 0.87910 0.85014 -0.06235 0.03612 0.19478 1.17429 0.81374 0.77357 0.28355 0.87011 0.87910 0.85007 -0.06234 0.03614 0.19478 1.17432 0.81395 0.74929 0.55000 0.89820 0.95731 0.77717 0.00495 0.20051 0.20609 1.17432 0.81395 0.74930 0.54997 0.89819 0.95734 0.77713 0.00482 0.20057 0.20613 1.17427 0.81403 0.74773 0.53736 0.90083 0.95627 0.80056 -0.01224 0.17030 0.21198 1.17427 0.81403 0.74772 0.53731 0.90081 0.95628 0.80062 -0.01219 0.17025 0.21199 1.17439 0.81395 0.73616 0.70560 0.87225 0.85719 0.84974 0.01710 -0.08827 0.26440 1.17439 0.81395 0.73614 0.70566 0.87218 0.85712 0.84972 0.01733 -0.08824 0.26442 1.17441 0.81396 0.73912 0.69709 0.81149 0.92313 0.83897 -0.03599 -0.05426 0.26226 1.17441 0.81396 0.73913 0.69708 0.81152 0.92311 0.83896 -0.03614 -0.05423 0.26227 0.51420 0.21245 0.51425 0.21237 0.51027 0.20010 0.51027 0.20011 0.0008 -0.3292 0.0006 0.3292 -145.2103 -126.0477 -137.1514 -0.0019 -0.0034 0.0004 -9.0738 10.0888 -1.0150 -0.0019 -0.0034 0.0004 0.0346 -65.6812 -0.0521 -0.0015 -45.5712 0.0170 0.0047 -25.9912 -0.0110 -0.0110 -10496.8750 -1785.0467 -173.5387 -0.0345 -0.0169 -0.0131 0.0133 0.0727 -0.0033 -1962.2874 -1853.6187 -356.4994 -0.0104 -0.0283 0.0111 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 479.7437999999998 AuxInfo=1/0/N:10,11,12,13,6,7,14,15,16,17,8,9,1,2,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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:21BrBrBrBrOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s5s6;s5s7;s6;s7;s8;s9;s1s10;s2s11;s3s12s14;s4s13s15;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 8.859340 0.000000 3.477428 10.301632 0.000000 10.301626 3.477428 10.613776 0.000000 6.135811 6.135804 5.379487 5.379471 0.000000 4.211986 5.538409 4.772441 6.186312 2.348895 0.000000 5.538409 4.211988 6.186317 4.772435 2.348889 1.459831 0.000000 4.729662 6.503036 4.182706 6.431134 1.417188 1.425367 2.305215 0.000000 6.503030 4.729669 6.431133 4.182706 1.417174 2.305212 1.425364 2.248441 0.000000 2.886852 6.241069 4.280300 7.416272 3.661885 1.409962 2.651986 2.441513 3.705586 0.000000 6.241062 2.886857 7.416272 4.280300 3.661878 2.651981 1.409961 3.705587 2.441515 3.455897 0.000000 4.284873 7.866819 2.883892 7.775805 2.496027 2.487337 3.655012 1.397156 3.605386 2.880054 5.027307 0.000000 7.866812 4.284870 7.775808 2.883888 2.496015 3.655008 2.487329 3.605389 1.397157 5.027305 2.880049 4.913082 0.000000 1.951592 7.644496 2.959126 8.614197 4.187138 2.428645 3.860067 2.778326 4.645827 1.411744 4.827339 2.471622 6.033618 0.000000 7.644491 1.951589 8.614202 2.959129 4.187134 3.860065 2.428645 4.645834 2.778336 4.827341 1.411745 6.033624 2.471624 6.166325 0.000000 2.960125 8.354958 1.948062 8.770766 3.739434 2.824599 4.246992 2.395026 4.607432 2.469263 5.468931 1.414678 5.987787 1.425641 6.672324 0.000000 8.354949 2.960119 8.770767 1.948065 3.739423 4.246986 2.824591 4.607435 2.395030 5.468928 2.469257 5.987787 1.414679 6.672318 1.425638 6.890234 0.000000 2.956385 5.903489 5.131020 7.590065 4.537520 2.189157 3.015784 3.446452 4.301722 1.092999 3.373444 3.972879 5.501267 2.172049 4.784522 3.455103 5.678477 0.000000 5.903477 2.956397 7.590060 5.131025 4.537513 3.015774 2.189156 4.301718 3.446453 3.373439 1.093000 5.501265 3.972876 4.784516 2.172051 5.678477 3.455099 2.947269 0.000000 5.151471 8.651079 2.983348 8.171258 2.794852 3.478364 4.478659 2.180122 4.124563 3.971952 5.883780 1.091914 5.289585 3.467410 6.755992 2.191360 6.509183 5.064793 6.459210 0.000000 8.651076 5.151464 8.171265 2.983337 2.794843 4.478658 3.478357 4.124569 2.180123 5.883781 3.971948 5.289588 1.091914 6.755989 3.467410 6.509185 2.191359 6.459213 5.064790 5.452270 0.000000 0.4206412 0.0606392 0.0529990 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= 180 180 180 180 180 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= 5671 NPrTT= 27804 LenC2= 5405 LenP2D= 18393. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 182 RedAO= T EigKep= 3.96D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 180 180 180 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -587.499093679597 -587.539222429019 -0.040128749422 -587.662082633303 -0.122860204284 -587.660984057843 0.001098575459 -587.682602082241 -0.021618024397 -587.682971633740 -0.000369551499 -587.683038377053 -0.000066743313 -587.683039471626 -0.000001094573 -587.683040376675 -0.000000905049 -587.683040430993 -0.000000054318 -587.683040438926 -0.000000007933 -587.683040439219 -0.000000000293 -587.683040439234 -0.000000000015 -587.683040439232 0.000000000001 -587.683040439 14 5.504999114562e+02 -3.264117602924e+03 1.166942835578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854195. IVT= 120512 IEndB= 120512 NGot= 4160749568 MDV= 4021959526 LenX= 4021959526 LenY= 4021925961 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.32058360e-04 -1.29518609e-01 2.19837467e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.014334577 0.012387701 0.000008782 -0.014322751 0.012327667 -0.000016002 0.017530471 -0.003726731 -0.000010231 -0.017544899 -0.003749375 -0.000003964 0.000054690 -0.054348685 -0.000013614 0.018321425 0.027276312 -0.000003266 -0.018420103 0.027113157 0.000006730 0.029026449 -0.006018773 0.000005638 -0.029080871 -0.005824720 -0.000006777 -0.009863900 0.000416805 0.000010967 0.009799607 0.000340267 -0.000052084 -0.010184644 -0.004351961 -0.000005672 0.010327910 -0.004398398 0.000007387 -0.010273416 0.014470799 -0.000053236 0.010376682 0.014401846 0.000087154 0.002778270 -0.013900074 0.000055704 -0.002870445 -0.013660611 -0.000017672 0.002025056 0.004996373 0.000001071 -0.002015722 0.005066957 0.000000856 0.002561788 -0.004408579 -0.000000250 -0.002560174 -0.004409977 -0.000001522 0.054348685 0.012474948 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -587.695884937080 -587.695908323367 -0.000023386287 -587.695913540501 -0.000005217134 -587.695933449191 -0.000019908690 -587.695934624648 -0.000001175457 -587.695934653883 -0.000000029235 -587.695934659451 -0.000000005567 -587.695934659651 -0.000000000201 -587.695934659782 -0.000000000131 -587.695934659782 0.000000000000 -587.695934660 10 5.495339976000e+02 -3.232037670544e+03 1.151533432562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854195. IVT= 120512 IEndB= 120512 NGot= 4160749568 MDV= 4021959526 LenX= 4021959526 LenY= 4021925961 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= 16653 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 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 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-0.37017 -0.66004 0.03236 -0.33233 -0.46585 0.05350 -0.13477 -0.32388 0.56614 -0.00002 0.62279 0.82200 0.58638 1.06566 -0.00001 -0.16626 0.00003 1.28971 -0.08088 -0.00006 0.00006 -0.73845 -0.75602 0.63110 -0.83250 -1.06912 0.00018 -0.00007 -0.46484 -0.89879 -0.59081 -0.21336 -0.43049 -0.16387 -0.00008 -0.00019 0.26673 -0.43705 -1.20497 -0.65107 -0.00002 0.54404 0.00002 0.95982 -0.00006 0.00002 0.00010 -0.48461 0.00001 -0.46298 -1.96657 -0.00003 1.45643 1.85627 -0.74150 -0.73373 -0.23971 0.48507 0.88604 -1.82179 0.00005 0.63195 0.24197 -1.34924 -0.22773 0.21528 -0.12483 -0.43501 -0.29081 -0.71660 -1.42091 0.91435 -1.50607 -0.39176 -1.56355 -0.15302 -1.19349 0.46988 0.47620 -1.97885 -1.68494 -2.34535 2.80793 0.24174 -0.36181 -0.39826 0.49711 -0.41633 -0.06058 0.09150 0.00826 0.05827 0.15941 0.09898 -0.03733 0.01687 0.04030 0.04448 0.08205 0.12535 0.00373 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21553 0.79071 1.16954 1.12176 1.36124 0.35335 0.32898 0.54819 0.01669 0.00990 0.01812 1.21553 0.79071 1.16953 1.12177 1.36124 0.35334 0.32899 0.54819 0.01669 0.00990 0.01812 1.21579 0.79009 0.95438 1.33810 1.35853 0.18724 0.48917 0.54462 0.00890 0.01547 0.01732 1.21579 0.79009 0.95439 1.33810 1.35853 0.18724 0.48917 0.54462 0.00890 0.01547 0.01732 1.13239 0.85925 0.95581 0.90498 0.97166 1.17976 1.26610 0.18161 0.34014 0.45672 1.17426 0.81383 0.75040 0.42706 0.91056 0.91118 0.81876 -0.10672 -0.15707 0.23196 1.17426 0.81383 0.75040 0.42705 0.91056 0.91118 0.81877 -0.10672 -0.15707 0.23196 1.17439 0.81379 0.77028 0.34272 0.85605 0.85711 0.83968 -0.06753 0.02645 0.20296 1.17439 0.81379 0.77028 0.34271 0.85605 0.85712 0.83968 -0.06753 0.02645 0.20296 1.17434 0.81397 0.74939 0.56007 0.89217 0.95484 0.77735 0.00814 0.18536 0.21082 1.17434 0.81397 0.74939 0.56008 0.89217 0.95484 0.77735 0.00815 0.18536 0.21082 1.17430 0.81406 0.74814 0.55112 0.89540 0.95176 0.79628 -0.00720 0.16076 0.21653 1.17430 0.81406 0.74814 0.55112 0.89540 0.95176 0.79628 -0.00720 0.16076 0.21653 1.17448 0.81397 0.73789 0.70884 0.85820 0.83710 0.83990 0.01722 -0.06053 0.26332 1.17448 0.81397 0.73789 0.70885 0.85820 0.83710 0.83990 0.01722 -0.06053 0.26332 1.17449 0.81399 0.73985 0.70765 0.79135 0.90782 0.83053 -0.00753 -0.04833 0.26249 1.17449 0.81399 0.73985 0.70765 0.79135 0.90782 0.83053 -0.00753 -0.04834 0.26249 0.51034 0.21828 0.51033 0.21828 0.50636 0.20677 0.50636 0.20677 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 Br Br O C C C C C C C C C C C C H H H H 0.065990 0.065990 0.080388 0.080387 -0.248415 0.225780 0.225777 0.184110 0.184114 -0.326463 -0.326465 -0.301150 -0.301150 -0.190391 -0.190397 -0.172312 -0.172306 0.271385 0.271384 0.286872 0.286872 0.00000 2.59637728e-05 -9.00716980e-02 2.25904728e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -0.2289 0.0001 0.2289 -144.9284 -126.3791 -138.0852 -0.0002 -0.0001 0.0000 -8.4642 10.0851 -1.6209 -0.0002 -0.0001 0.0000 0.0146 -68.4403 0.0005 0.0037 -47.7373 0.0014 0.0042 -27.2295 0.0007 0.0003 -10792.9961 -1839.8551 -175.5716 -0.0205 0.0221 -0.0181 0.0008 0.0321 0.0005 -2023.1991 -1919.8100 -367.2901 0.0004 0.0094 -0.0067 0 -587.6959347 8.415E-9 2.619E-4 -6.2929077,7.4980254,-1.2051176,-0.0001381,-0.0000804,0.0000044 C01 [X(C12H4Br4O1)] 0.000026 -0.0900717 0.0000226 @ -0.000087469 -0.000076256 -0.000000406 0.000087508 -0.000075440 -0.000000456 -0.000122529 0.000035346 0.000000200 0.000122746 0.000035925 -0.000000711 0.000005626 -0.000455259 -0.000001440 -0.000428531 -0.000702517 -0.000002232 0.000430920 -0.000699549 0.000000494 0.000038241 0.000859695 0.000002554 -0.000045758 0.000861354 0.000001134 0.000094949 0.000253226 0.000000558 -0.000096376 0.000254739 -0.000000118 -0.000102639 -0.000332458 -0.000000281 0.000102674 -0.000332163 -0.000001865 0.000298704 -0.000275843 0.000000355 -0.000297236 -0.000275867 0.000000871 0.000195792 0.000447778 0.000000196 -0.000196492 0.000444872 0.000002368 -0.000054910 -0.000037099 -0.000000178 0.000054699 -0.000037750 -0.000000557 -0.000069255 0.000053587 -0.000000465 0.000069337 0.000053680 -0.000000023 479.7437999999998 AuxInfo=1/0/N:10,11,12,13,6,7,14,15,16,17,8,9,1,2,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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:21BrBrBrBrOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s5s6;s5s7;s6;s7;s8;s9;s1s10;s2s11;s3s12s14;s4s13s15;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000049973 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C12H4Br4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 479.7437999999998 0 1 AuxInfo=1/0/N:10,11,12,13,6,7,14,15,16,17,8,9,1,2,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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:21BrBrBrBrOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s5s6;s5s7;s6;s7;s8;s9;s1s10;s2s11;s3s12s14;s4s13s15;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20882.inp" -scrdir="/scratch/" chk=000049973-Freq.chk nprocshared=8 mem=31GB #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 000049973 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 79 79 79 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000861 0.000262 0.001713 0.000578 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -2.469207e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 943.2743302172 182 404 182 56 56 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 0 479.7437999999998 AuxInfo=1/0/N:10,11,12,13,6,7,14,15,16,17,8,9,1,2,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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:21BrBrBrBrOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s5s6;s5s7;s6;s7;s8;s9;s1s10;s2s11;s3s12s14;s4s13s15;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 8.859341 0.000000 3.477429 10.301633 0.000000 10.301626 3.477428 10.613776 0.000000 6.135811 6.135804 5.379487 5.379470 0.000000 4.211986 5.538410 4.772441 6.186312 2.348895 0.000000 5.538409 4.211989 6.186317 4.772435 2.348889 1.459831 0.000000 4.729662 6.503037 4.182705 6.431134 1.417189 1.425366 2.305215 0.000000 6.503030 4.729669 6.431133 4.182706 1.417174 2.305212 1.425364 2.248441 0.000000 2.886852 6.241069 4.280300 7.416271 3.661884 1.409961 2.651985 2.441512 3.705585 0.000000 6.241063 2.886857 7.416272 4.280300 3.661878 2.651981 1.409961 3.705587 2.441515 3.455897 0.000000 4.284873 7.866819 2.883893 7.775805 2.496027 2.487337 3.655011 1.397155 3.605385 2.880053 5.027306 0.000000 7.866812 4.284870 7.775808 2.883888 2.496015 3.655008 2.487329 3.605389 1.397157 5.027304 2.880050 4.913081 0.000000 1.951592 7.644496 2.959126 8.614197 4.187138 2.428645 3.860067 2.778326 4.645827 1.411745 4.827339 2.471622 6.033618 0.000000 7.644491 1.951589 8.614202 2.959129 4.187133 3.860065 2.428645 4.645834 2.778336 4.827340 1.411745 6.033623 2.471624 6.166325 0.000000 2.960125 8.354959 1.948062 8.770766 3.739435 2.824599 4.246992 2.395026 4.607433 2.469264 5.468931 1.414679 5.987787 1.425641 6.672325 0.000000 8.354949 2.960119 8.770767 1.948065 3.739423 4.246986 2.824591 4.607435 2.395030 5.468927 2.469257 5.987787 1.414679 6.672318 1.425638 6.890234 0.000000 2.956385 5.903489 5.131020 7.590065 4.537520 2.189157 3.015784 3.446452 4.301722 1.092999 3.373444 3.972879 5.501267 2.172049 4.784522 3.455104 5.678477 0.000000 5.903477 2.956398 7.590060 5.131025 4.537513 3.015774 2.189156 4.301718 3.446453 3.373438 1.092999 5.501265 3.972875 4.784516 2.172050 5.678477 3.455099 2.947269 0.000000 5.151471 8.651079 2.983348 8.171257 2.794852 3.478363 4.478658 2.180122 4.124562 3.971951 5.883780 1.091913 5.289584 3.467409 6.755991 2.191360 6.509182 5.064792 6.459209 0.000000 8.651076 5.151464 8.171265 2.983336 2.794843 4.478658 3.478357 4.124569 2.180123 5.883780 3.971947 5.289587 1.091913 6.755988 3.467409 6.509185 2.191359 6.459213 5.064789 5.452270 0.000000 C12H4Br4O 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 0 479.7437999999998 AuxInfo=1/0/N:10,11,12,13,6,7,14,15,16,17,8,9,1,2,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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:21BrBrBrBrOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s5s6;s5s7;s6;s7;s8;s9;s1s10;s2s11;s3s12s14;s4s13s15;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.4206412 0.0606392 0.0529990 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= 5671 NPrTT= 27804 LenC2= 5405 LenP2D= 18393. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 182 RedAO= T EigKep= 3.96D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 180 180 180 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -587.528678370841 -587.559372596751 -0.030694225910 -587.671936533268 -0.112563936517 -587.670742352890 0.001194180378 -587.695575444614 -0.024833091724 -587.695852938058 -0.000277493444 -587.695930326747 -0.000077388689 -587.695933175361 -0.000002848614 -587.695934559596 -0.000001384235 -587.695934653494 -0.000000093898 -587.695934660119 -0.000000006624 -587.695934660811 -0.000000000692 -587.695934660835 -0.000000000025 -587.695934660830 0.000000000005 -587.695934661 14 5.495339990448e+02 -3.232037729955e+03 1.151533466032e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854483. IVT= 120800 IEndB= 120800 NGot= 4160749568 MDV= 4021959238 LenX= 4021959238 LenY= 4021925673 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= 16653 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= 4160749172 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141740357. 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= 16653 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= 9.02D+02 2.21D+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= 1.41D+02 2.21D+00. 63 vectors produced by pass 2 Test12= 1.07D-14 1.52D-09 XBig12= 1.69D+00 2.43D-01. 63 vectors produced by pass 3 Test12= 1.07D-14 1.52D-09 XBig12= 4.69D-03 1.23D-02. 62 vectors produced by pass 4 Test12= 1.07D-14 1.52D-09 XBig12= 8.80D-07 1.02D-04. 19 vectors produced by pass 5 Test12= 1.07D-14 1.52D-09 XBig12= 3.56D-10 2.21D-06. 3 vectors produced by pass 6 Test12= 1.07D-14 1.52D-09 XBig12= 3.56D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 337 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.310 0.010 195.621 0.003 -0.005 67.078 654.283 0.000 406.096 0.004 -0.001 95.935 (Enter /mnt/data/applications/G09/g09/l716.exe) PT972.900S 2017-05-15T13:41:48.000+02:00 -18.85515 -10.00102 -10.00100 -9.99718 -9.99717 -9.99310 -9.99309 -9.95846 -9.95827 -9.95398 -9.95397 -9.95319 -9.95318 -1.04533 -0.84154 -0.83946 -0.79088 -0.77674 -0.77340 -0.77283 -0.73067 -0.71549 -0.69429 -0.67826 -0.61928 -0.59045 -0.57050 -0.56497 -0.50192 -0.49645 -0.48039 -0.44388 -0.44052 -0.43858 -0.43681 -0.42846 -0.41454 -0.38815 -0.38006 -0.36856 -0.36414 -0.36379 -0.35371 -0.33429 -0.32018 -0.30267 -0.29281 -0.28951 -0.28517 -0.28492 -0.25888 -0.25875 -0.25631 -0.25092 -0.22794 -0.22478 -0.10380 -0.08621 -0.08573 -0.07371 -0.06403 -0.04403 -0.04332 -0.03984 0.01372 0.02272 0.03329 0.03933 0.04111 0.04198 0.04207 0.04382 0.05512 0.05917 0.06009 0.06812 0.07032 0.07234 0.08908 0.09833 0.10304 0.14275 0.14415 0.15735 0.15746 0.17123 0.17468 0.18460 0.21837 0.22214 0.23882 0.25037 0.25966 0.26065 0.27307 0.27818 0.29495 0.29596 0.30651 0.32874 0.32908 0.33492 0.34176 0.34366 0.34682 0.35295 0.35466 0.35982 0.36218 0.36500 0.36746 0.36900 0.37801 0.38585 0.39724 0.40187 0.41300 0.41624 0.41687 0.42215 0.43033 0.43503 0.44243 0.44342 0.44737 0.46910 0.47052 0.47300 0.47596 0.49264 0.52405 0.53151 0.54294 0.55869 0.57356 0.59064 0.61220 0.65178 0.67602 0.67692 0.69847 0.74062 0.74915 0.77459 0.81429 0.81549 0.83941 0.85752 0.91829 0.93114 0.95905 0.96584 0.97420 1.00001 1.01609 1.02523 1.08095 1.08973 1.14289 1.19899 1.24932 1.31510 1.35022 1.36226 1.73868 6.85154 7.49305 8.65710 8.74227 22.21864 22.38969 22.46526 22.51448 22.53336 22.57296 22.59279 22.64998 22.66992 22.68282 22.74304 22.78140 41.50760 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 Br Br O C C C C C C C C C C C C H H H H 0.065990 0.065990 0.080388 0.080386 -0.248415 0.225782 0.225776 0.184110 0.184115 -0.326463 -0.326465 -0.301150 -0.301150 -0.190392 -0.190397 -0.172313 -0.172305 0.271385 0.271384 0.286872 0.286872 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 17 Br Br Br Br O C C C C C C C C C C C C 0.065990 0.065990 0.080388 0.080386 -0.248415 0.225782 0.225776 0.184110 0.184115 -0.055078 -0.055081 -0.014278 -0.014279 -0.190392 -0.190397 -0.172313 -0.172305 0.00000 2.81765990e-05 9.00718502e-02 -2.24446254e-05 3.99309508e+02 1.00186438e-02 1.95621228e+02 2.96012954e-03 -4.77377422e-03 6.70776906e+01 -1.8989 -0.0006 -0.0004 -0.0002 1.1182 4.6145 31.8561 35.9184 70.8250 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 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 31.8525 35.9019 70.8250 103.5683 117.1596 125.3935 126.6554 169.1051 172.4029 230.5135 240.4062 250.7474 312.1075 338.2889 367.1102 380.1316 404.9724 431.9579 438.8210 557.4594 560.7587 610.7000 623.7136 634.3453 660.6371 698.2953 704.7649 746.0174 770.0429 853.5608 857.4114 865.3162 868.9551 883.6679 891.5475 997.9516 1070.9056 1075.0607 1131.9102 1160.5171 1226.3111 1226.3165 1245.6508 1348.9391 1353.7342 1369.4403 1379.4973 1424.4360 1450.4547 1561.3148 1586.5468 1592.1002 1634.1122 3171.0289 3171.8349 3186.5394 3186.7790 56.4966 15.5862 23.2813 6.8645 64.3252 60.5679 9.2513 31.9815 46.0778 4.8317 9.4476 17.5410 11.6940 14.1818 9.8407 8.8187 6.7626 3.0441 3.0744 5.1677 7.6365 10.5113 8.5679 7.8263 8.8760 8.2827 4.2971 3.8403 6.9619 10.2193 8.1584 1.4490 1.4352 1.4053 1.5660 7.1505 1.8644 1.9592 8.0472 7.6609 1.2898 1.4154 3.9250 5.4651 3.5044 6.8838 7.7930 3.2046 4.8028 10.3643 9.7887 8.6017 9.0095 1.0930 1.0930 1.0936 1.0939 0.0338 0.0118 0.0688 0.0434 0.5202 0.5611 0.0874 0.5388 0.8069 0.1513 0.3217 0.6498 0.6712 0.9562 0.7814 0.7508 0.6534 0.3347 0.3488 0.9462 1.4148 2.3097 1.9638 1.8555 2.2824 2.3796 1.2575 1.2593 2.4322 4.3867 3.5337 0.6392 0.6385 0.6465 0.7334 4.1957 1.2598 1.3341 6.0746 6.0790 1.1428 1.2541 3.5883 5.8592 3.7838 7.6062 8.7377 3.8309 5.9532 14.8858 14.5171 12.8462 14.1747 6.4756 6.4788 6.5424 6.5451 0.0000 0.0251 0.0082 0.0382 0.0121 0.5190 0.0000 0.0105 0.0028 0.0000 0.1389 0.1820 0.0496 15.2912 5.0104 0.0000 3.1747 26.3728 0.0000 0.1633 5.1899 0.0161 35.9322 0.0000 0.1298 16.3192 0.0946 0.0000 15.8858 66.1824 108.8847 0.0000 15.9817 72.6788 0.0000 12.7361 140.1233 5.5385 27.3698 33.6157 4.3863 0.3915 11.4537 80.4409 24.5850 43.7974 62.7328 211.6839 2.6246 2.2256 1.7809 46.2789 10.6532 0.1427 0.2822 0.0710 1.1909 35 35 35 35 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.46 0.00 0.00 -0.46 0.00 0.00 -0.37 0.00 0.00 0.38 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.11 0.00 0.00 -0.11 0.00 0.00 -0.13 0.00 0.00 0.13 0.00 0.00 0.10 0.00 0.00 -0.10 0.00 0.00 -0.09 0.00 0.00 0.09 0.00 0.00 0.22 0.00 0.00 -0.22 0.00 0.00 -0.24 0.00 0.00 0.24 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.19 0.00 0.00 0.19 0.00 0.00 -0.35 0.00 0.00 -0.31 0.00 0.00 -0.31 0.00 0.00 -0.31 0.00 0.00 -0.31 0.00 0.00 -0.23 0.00 0.00 -0.23 0.00 0.00 -0.21 0.00 0.00 -0.21 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 -0.23 0.00 0.00 -0.23 0.00 0.00 -0.19 0.00 0.00 -0.19 0.28 0.06 0.00 -0.28 0.06 0.00 -0.05 0.13 0.00 0.05 0.13 0.00 0.00 -0.26 0.00 0.02 -0.27 0.00 -0.02 -0.27 0.00 -0.01 -0.25 0.00 0.01 -0.25 0.00 0.11 -0.20 0.00 -0.11 -0.20 0.00 -0.05 -0.16 0.00 0.05 -0.16 0.00 0.10 -0.10 0.00 -0.10 -0.10 0.00 0.01 -0.08 0.00 -0.01 -0.08 0.00 0.20 -0.22 0.00 -0.20 -0.22 0.00 -0.14 -0.14 0.00 0.14 -0.14 0.00 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 -0.04 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