Gaussian 09 GINC-KIMIK2023 CBGUSER 000176470 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 351.97919999999976 0 1 AuxInfo=1/0/N:11,12,15,16,10,9,17,18,7,8,6,5,14,13,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:26BrBrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7s10;s8s9;s1s5;s2s6;s7;s8;s13s15;s14s16;s9;s10;s11;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26441.inp" -scrdir="/scratch/" chk=000176470.chk nprocshared=4 mem=7500MB #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 000176470 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 79 79 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 16 17 18 13 14 4 5 7 6 8 9 13 10 14 11 15 12 16 12 19 11 20 21 22 17 18 17 23 18 24 25 26 1.9085 1.9084 1.417 1.4144 1.4144 1.4144 1.4144 1.4013 1.4025 1.4013 1.4025 1.4013 1.4025 1.4014 1.4025 1.3963 1.0861 1.3963 1.0861 1.0882 1.0882 1.3938 1.3938 1.3939 1.0879 1.3939 1.0881 1.0875 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 4 5 3 3 6 3 3 9 4 4 10 3 3 11 4 4 12 5 5 12 6 6 11 7 7 10 8 8 9 1 1 5 2 2 6 7 7 17 8 8 18 13 13 15 14 14 16 3 3 3 4 4 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 17 17 17 18 18 18 5 7 7 6 8 8 9 13 13 10 14 14 11 15 15 12 16 16 12 19 19 11 20 20 10 21 21 9 22 22 5 17 17 6 18 18 17 23 23 18 24 24 15 25 25 16 26 26 119.9864 119.981 120.0325 119.9921 119.9851 120.0228 119.2312 119.2974 121.4713 119.2255 119.3031 121.4713 119.2277 119.2976 121.4747 119.2269 119.3055 121.4676 120.7844 122.5083 116.7072 120.7844 122.5083 116.7072 120.7891 120.493 118.7178 120.7859 120.4963 118.7178 123.8299 115.5837 120.5864 123.8307 115.5829 120.5864 120.5855 120.5751 118.8394 120.5816 120.5832 118.8351 120.2006 121.256 118.5434 120.2006 121.2511 118.5483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 13 13 3 3 9 9 4 4 14 14 4 4 10 10 3 3 15 15 3 3 11 11 4 4 16 16 4 4 12 12 5 5 19 19 6 6 20 20 1 1 5 5 2 2 6 6 7 7 23 23 8 8 24 24 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 12 12 12 12 11 11 11 11 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 6 8 6 8 9 13 9 13 11 15 11 15 10 14 10 14 12 16 12 16 12 19 12 19 1 17 1 17 11 20 11 20 2 18 2 18 10 21 10 21 17 23 17 23 9 22 9 22 18 24 18 24 8 22 8 22 7 21 7 21 15 25 15 25 16 26 16 26 13 25 13 25 14 26 14 26 -179.9953 0.0094 -0.0047 180.0 -0.0092 179.9999 -179.9999 0.0092 0.0094 -179.9953 -180.0 -0.0047 -0.0001 -179.9906 179.9952 0.0048 -0.0094 180.0 179.9953 0.0047 0.0093 179.9968 180.0 -0.0125 179.9618 -0.0093 -0.0289 180.0 0.0001 -179.9924 179.9904 -0.0022 -179.9692 -0.0095 0.0406 -179.9998 -0.0094 -179.9998 179.9953 0.005 0.0001 -179.9999 179.9953 -0.0047 0.0094 179.9998 179.9999 -0.0098 -0.0095 179.9939 -180.0 0.0035 -0.0095 180.0 -179.9977 0.0118 0.0048 179.9952 179.9977 -0.0118 -179.9686 0.0266 0.0048 180.0 179.9676 -0.0278 0.0048 -179.9906 -0.0001 -179.9954 179.9999 0.0045 0.0049 -179.9996 -179.9985 -0.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 156 156 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 26 26 26 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= 7503 NPrTT= 38047 LenC2= 7103 LenP2D= 24469. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 198 RedAO= T EigKep= 1.84D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01904 0.01925 0.01963 0.01994 0.02000 0.02007 0.02015 0.02054 0.02054 0.02085 0.02093 0.02094 0.02095 0.02104 0.02104 0.02112 0.02112 0.02114 0.02114 0.02141 0.02143 0.02170 0.02170 0.12029 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16025 0.17844 0.18104 0.22113 0.22447 0.22465 0.22712 0.23010 0.24365 0.24603 0.24647 0.25000 0.25000 0.25006 0.25809 0.33767 0.35018 0.35020 0.35041 0.35055 0.35103 0.35108 0.35271 0.35309 0.36880 0.39355 0.41005 0.41275 0.41506 0.43085 0.43698 0.44102 0.44611 0.44810 0.45172 0.45203 0.45535 0.45664 0.45808 0.46448 0.46579 0.49008 RFO step: Lambda=-1.98403102D-06. 1 2 0.00035461 0.00000011 0.00000008 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.71927 3.71927 2.72248 2.74171 2.72582 2.74171 2.72582 2.73241 2.69222 2.73241 2.69222 2.72887 2.68165 2.72887 2.68165 2.61074 2.06686 2.61074 2.06686 2.07115 2.07115 2.66197 2.66197 2.66023 2.07016 2.66023 2.07016 2.06622 2.06622 2.09272 2.09209 2.09837 2.09272 2.09209 2.09838 2.07216 2.04952 2.16151 2.07216 2.04952 2.16151 2.07572 2.08350 2.12397 2.07572 2.08350 2.12397 2.11379 2.06843 2.10096 2.11379 2.06843 2.10096 2.11989 2.06654 2.09676 2.11989 2.06653 2.09676 2.10590 2.04070 2.13658 2.10590 2.04070 2.13658 2.10999 2.08602 2.08718 2.10999 2.08602 2.08718 2.08841 2.09317 2.10160 2.08841 2.09317 2.10160 -3.14159 -0.00001 0.00001 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14158 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14158 3.14159 0.00001 0.00001 3.14159 -3.14158 -0.00001 3.14157 0.00001 -0.00002 -3.14158 -0.00001 -3.14158 3.14159 0.00001 -3.14157 -0.00002 0.00002 3.14158 0.00000 3.14158 -3.14159 -0.00001 0.00000 -3.14158 3.14159 0.00000 0.00001 -3.14157 3.14159 0.00001 -0.00001 3.14159 -3.14159 0.00000 -0.00001 3.14156 -3.14159 -0.00001 0.00001 -3.14157 3.14159 0.00000 -3.14158 0.00001 -0.00001 3.14157 3.14157 -0.00002 0.00002 -3.14157 0.00001 -3.14158 -3.14159 0.00000 0.00000 3.14158 3.14159 -0.00001 0.00004 0.00004 -0.00006 -0.00010 -0.00031 -0.00010 -0.00030 -0.00013 -0.00051 -0.00013 -0.00051 0.00004 0.00005 0.00004 0.00005 0.00010 0.00001 0.00010 0.00001 -0.00004 -0.00004 0.00007 0.00007 0.00006 -0.00005 0.00006 -0.00005 -0.00005 -0.00005 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00009 0.00000 -0.00010 0.00009 0.00000 -0.00010 0.00007 0.00008 -0.00015 0.00007 0.00008 -0.00015 -0.00013 0.00008 0.00005 -0.00013 0.00008 0.00005 -0.00002 -0.00002 0.00005 -0.00002 -0.00002 0.00005 0.00001 -0.00016 0.00015 0.00001 -0.00016 0.00015 -0.00012 0.00009 0.00003 -0.00012 0.00009 0.00003 -0.00013 0.00008 0.00004 -0.00013 0.00008 0.00004 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 0.00000 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 0.00038 0.00038 0.00000 0.00003 -0.00015 0.00003 -0.00015 0.00014 -0.00016 0.00014 -0.00016 0.00012 -0.00016 0.00012 -0.00016 -0.00024 -0.00003 -0.00024 -0.00003 0.00000 0.00000 -0.00013 -0.00013 -0.00004 -0.00002 -0.00004 -0.00002 -0.00006 -0.00006 0.00005 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 -0.00006 -0.00021 0.00027 -0.00006 -0.00021 0.00027 0.00001 0.00014 -0.00015 0.00001 0.00014 -0.00015 -0.00002 -0.00042 0.00045 -0.00002 -0.00042 0.00045 0.00005 -0.00033 0.00028 0.00006 -0.00033 0.00028 -0.00012 -0.00016 0.00028 -0.00012 -0.00016 0.00028 -0.00006 -0.00005 0.00011 -0.00006 -0.00005 0.00011 -0.00014 -0.00011 0.00025 -0.00014 -0.00011 0.00025 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 0.00001 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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00013 -0.00024 -0.00033 -0.00068 -0.00033 -0.00068 -0.00029 -0.00108 -0.00029 -0.00108 0.00011 0.00026 0.00012 0.00026 0.00040 0.00005 0.00040 0.00005 -0.00010 -0.00011 0.00029 0.00029 0.00025 -0.00013 0.00025 -0.00013 -0.00011 -0.00011 -0.00002 -0.00009 0.00011 -0.00001 -0.00009 0.00011 0.00043 -0.00008 -0.00035 0.00043 -0.00008 -0.00035 0.00023 0.00022 -0.00046 0.00023 0.00023 -0.00046 -0.00051 0.00055 -0.00004 -0.00051 0.00055 -0.00004 -0.00005 -0.00006 0.00011 -0.00005 -0.00006 0.00011 0.00007 -0.00052 0.00045 0.00007 -0.00052 0.00045 -0.00035 0.00038 -0.00003 -0.00035 0.00038 -0.00003 -0.00036 0.00038 -0.00002 -0.00036 0.00038 -0.00002 0.00000 0.00001 -0.00001 0.00000 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 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00003 -0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00003 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00004 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00003 0.00003 0.00002 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00051 0.00051 -0.00024 -0.00030 -0.00083 -0.00030 -0.00083 -0.00015 -0.00125 -0.00015 -0.00124 0.00023 0.00010 0.00023 0.00010 0.00016 0.00003 0.00016 0.00003 -0.00010 -0.00010 0.00016 0.00016 0.00021 -0.00015 0.00022 -0.00015 -0.00017 -0.00017 0.00004 -0.00013 0.00010 0.00004 -0.00013 0.00009 0.00037 -0.00029 -0.00009 0.00037 -0.00029 -0.00008 0.00025 0.00036 -0.00061 0.00025 0.00036 -0.00061 -0.00053 0.00012 0.00041 -0.00053 0.00012 0.00041 0.00001 -0.00040 0.00039 0.00001 -0.00040 0.00039 -0.00005 -0.00068 0.00073 -0.00005 -0.00068 0.00073 -0.00041 0.00034 0.00008 -0.00041 0.00034 0.00007 -0.00049 0.00026 0.00023 -0.00049 0.00026 0.00023 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00003 -0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00002 -0.00003 0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00003 0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 3.71978 3.71978 2.72225 2.74142 2.72500 2.74142 2.72499 2.73225 2.69098 2.73225 2.69098 2.72910 2.68175 2.72910 2.68175 2.61090 2.06689 2.61090 2.06689 2.07105 2.07105 2.66213 2.66213 2.66044 2.07001 2.66044 2.07001 2.06605 2.06605 2.09276 2.09196 2.09847 2.09276 2.09196 2.09847 2.07253 2.04923 2.16143 2.07253 2.04923 2.16143 2.07596 2.08386 2.12336 2.07596 2.08386 2.12336 2.11326 2.06855 2.10137 2.11326 2.06855 2.10137 2.11990 2.06614 2.09715 2.11990 2.06614 2.09715 2.10585 2.04002 2.13731 2.10585 2.04002 2.13731 2.10957 2.08636 2.08725 2.10957 2.08636 2.08725 2.08792 2.09344 2.10183 2.08792 2.09344 2.10183 3.14159 0.00000 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 -0.00001 -3.14159 3.14159 0.00001 -3.14158 0.00000 0.00000 3.14158 0.00000 3.14159 -3.14159 0.00000 3.14158 0.00001 -0.00001 -3.14158 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 0.00001 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 -0.00001 0.00001 -3.14159 -3.14158 0.00001 -0.00001 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000508 0.000088 0.001780 0.000355 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.736844e-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 R24 R25 R26 R27 R28 R29 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 16 17 18 13 14 4 5 7 6 8 9 13 10 14 11 15 12 16 12 19 11 20 21 22 17 18 17 23 18 24 25 26 1.9682 1.9682 1.4407 1.4509 1.4424 1.4509 1.4424 1.4459 1.4247 1.4459 1.4247 1.4441 1.4191 1.4441 1.4191 1.3815 1.0937 1.3815 1.0937 1.096 1.096 1.4087 1.4087 1.4077 1.0955 1.4077 1.0955 1.0934 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 4 5 3 3 6 3 3 9 4 4 10 3 3 11 4 4 12 5 5 12 6 6 11 7 7 10 8 8 9 1 1 5 2 2 6 7 7 17 8 8 18 13 13 15 14 14 16 3 3 3 4 4 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 17 17 17 18 18 18 5 7 7 6 8 8 9 13 13 10 14 14 11 15 15 12 16 16 12 19 19 11 20 20 10 21 21 9 22 22 5 17 17 6 18 18 17 23 23 18 24 24 15 25 25 16 26 26 119.904 119.868 120.228 119.904 119.868 120.2281 118.7258 117.4287 123.8454 118.7259 117.4287 123.8454 118.9297 119.3758 121.6945 118.9298 119.3757 121.6945 121.1114 118.5123 120.3764 121.1114 118.5123 120.3763 121.461 118.4037 120.1352 121.461 118.4036 120.1354 120.6595 116.9234 122.4171 120.6595 116.9235 122.4171 120.8933 119.5202 119.5865 120.8934 119.5201 119.5866 119.6571 119.9299 120.413 119.6571 119.9299 120.413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 13 13 3 3 9 9 4 4 14 14 4 4 10 10 3 3 15 15 3 3 11 11 4 4 16 16 4 4 12 12 5 5 19 19 6 6 20 20 1 1 5 5 2 2 6 6 7 7 23 23 8 8 24 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 12 12 12 12 11 11 11 11 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 6 8 6 8 9 13 9 13 11 15 11 15 10 14 10 14 12 16 12 16 12 19 12 19 1 17 1 17 11 20 11 20 2 18 2 18 10 21 10 21 17 23 17 23 9 22 9 22 18 24 18 24 8 22 8 22 7 21 7 21 15 25 15 25 16 26 16 26 13 25 13 25 14 26 14 180.0001 -0.0004 0.0004 -180.0001 -0.0001 180.0001 -180.0003 -0.0001 -0.0002 -180.0005 -179.9999 -0.0003 -0.0001 179.9999 180.0004 0.0003 0.0002 180.0008 179.9998 0.0003 0.0007 -180.0004 180.0005 -0.0006 -180.0011 0.0007 -0.0009 180.0009 -0.0003 180.0005 -180.0003 0.0005 180.0012 -0.001 0.0012 -180.001 -0.0002 -180.0007 180.0001 -0.0004 0.0001 180.0005 -180.0002 0.0002 0.0004 180.0011 -180.0002 0.0006 -0.0004 -180.0004 -179.9999 0.0002 -0.0009 -180.0016 180.0003 -0.0005 0.0005 180.001 -180.0003 0.0002 180.0009 0.0007 -0.0008 -180.0011 -180.0012 -0.0009 0.0009 180.0012 0.0004 180.0006 180.0 0.0002 -0.0002 -180.0005 -180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.97919999999976 AuxInfo=1/0/N:11,12,15,16,10,9,17,18,7,8,6,5,14,13,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:26BrBrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7s10;s8s9;s1s5;s2s6;s7;s8;s13s15;s14s16;s9;s10;s11;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.578493 0.000000 4.232465 5.381824 0.000000 5.381858 4.232398 1.416987 0.000000 2.930877 6.655195 1.414372 2.451862 0.000000 6.655318 2.930761 2.451946 1.414388 3.743895 0.000000 4.713522 5.537624 1.414417 2.451834 2.450205 2.830816 0.000000 5.537706 4.713322 2.451897 1.414432 2.830780 2.450112 3.743880 0.000000 3.220393 6.948148 2.428985 2.806901 1.401338 4.221288 3.723814 2.432400 0.000000 6.948283 3.220322 2.806917 2.428928 4.221288 1.401338 2.432386 3.723716 5.054630 0.000000 6.114691 4.610773 2.428981 2.806756 3.723776 2.432329 1.401337 4.221188 4.857921 1.396281 0.000000 4.610839 6.114551 2.806870 2.429037 2.432329 3.723776 4.221286 1.401399 1.396281 4.857921 5.054574 0.000000 1.908524 7.812230 2.430839 3.727548 1.402535 4.882780 2.808598 4.233247 2.446025 5.058841 4.209836 3.721814 0.000000 7.812344 1.908385 3.727653 2.430924 4.882780 1.402535 4.233284 2.808535 5.058841 2.446025 3.721814 4.209836 6.131927 0.000000 4.133165 6.898610 2.430838 3.727494 2.808600 4.233233 1.402485 4.882729 4.209840 3.721830 2.446021 5.058801 2.416611 5.635634 0.000000 6.898695 4.133025 3.727635 2.430978 4.233233 2.808600 4.882807 1.402520 3.721830 4.209840 5.058801 2.446021 5.635634 2.416612 6.131904 0.000000 2.807575 7.916301 2.804057 4.221044 2.428808 5.078012 2.428827 5.077971 3.717646 4.861140 3.717706 4.861065 1.393782 6.444732 1.393867 6.444703 0.000000 7.916399 2.807439 4.221174 2.804187 5.078012 2.428808 5.078029 2.428812 4.861140 3.717646 4.861065 3.717706 6.444732 1.393782 6.444703 1.393867 7.025231 0.000000 2.782578 8.003324 3.432570 3.891614 2.186124 5.305886 4.629962 3.390502 1.086065 6.125218 5.848532 2.119486 2.731659 6.104219 4.887833 4.564253 4.118992 5.799485 0.000000 8.003460 2.782552 3.891627 3.432532 5.305886 2.186124 3.390470 4.629867 6.125218 1.086065 2.119486 5.848532 6.104219 2.731659 4.564253 4.887833 5.799485 4.118992 7.200443 0.000000 6.720857 5.155565 3.421901 3.894750 4.612494 3.407131 2.166929 5.309169 5.835744 2.143360 1.088214 6.120900 4.861337 4.587257 2.698206 6.115151 4.086367 5.818402 6.782568 2.407329 0.000000 5.155606 6.720715 3.894864 3.421977 3.407131 4.612494 5.309268 2.167019 2.143360 5.835744 6.120900 1.088214 4.587257 4.861337 6.115151 2.698206 5.818402 4.086367 2.407329 6.782568 7.193784 0.000000 4.946234 7.309883 3.423695 4.615929 3.896336 4.883915 2.168604 5.859224 5.297639 4.090885 2.699954 6.124564 3.393877 6.269573 1.087939 7.045721 2.142291 7.218948 5.957058 4.739444 2.494306 7.188837 0.000000 7.310075 4.946142 4.616211 3.423968 4.884053 3.896450 5.859446 2.168818 4.091010 5.297754 6.124693 2.700077 6.269709 3.393954 7.045862 1.088055 7.219088 2.142340 4.739554 5.957159 7.188964 2.494390 8.003349 0.000000 2.892664 8.934407 3.891340 5.308304 3.421257 6.133617 3.402784 6.143852 4.609587 5.817580 4.582448 5.838957 2.167536 7.511320 2.138722 7.519566 1.087502 8.112469 4.835504 6.697684 4.763380 6.745618 2.438278 8.270470 0.000000 8.934495 2.892453 5.308397 3.891433 6.133600 3.421189 6.143852 3.402784 5.817585 4.609507 5.838884 4.582465 7.511299 2.167453 7.519515 2.138743 8.112432 1.087464 6.697700 4.835412 6.745539 4.763420 8.270271 2.438325 9.199733 0.000000 0.8155047 0.1158632 0.1014497 -9.92914 -9.92447 -9.92446 -9.92144 -9.92143 -9.91800 -9.91798 -9.91548 -9.91547 -9.91385 -9.91385 -0.84759 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AuxInfo=1/0/N:11,12,15,16,10,9,17,18,7,8,6,5,14,13,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:26BrBrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7s10;s8s9;s1s5;s2s6;s7;s8;s13s15;s14s16;s9;s10;s11;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.723278 0.000000 4.298154 5.462116 0.000000 5.462117 4.298153 1.440675 0.000000 2.960228 6.770522 1.450853 2.502930 0.000000 6.770523 2.960228 2.502929 1.450852 3.829323 0.000000 4.800064 5.612424 1.442444 2.495193 2.508545 2.882345 0.000000 5.612425 4.800065 2.495192 1.442444 2.882345 2.508546 3.812835 0.000000 3.270841 7.067544 2.492426 2.864103 1.445927 4.314934 3.817056 2.465043 0.000000 7.067544 3.270840 2.864102 2.492427 4.314933 1.445927 2.465043 3.817057 5.172524 0.000000 6.244108 4.647203 2.486192 2.858485 3.818697 2.462462 1.444054 4.300916 4.978267 1.381545 0.000000 4.647203 6.244108 2.858484 2.486192 2.462462 3.818697 4.300916 1.444053 1.381545 4.978267 5.160293 0.000000 1.968153 7.918226 2.457421 3.781497 1.424662 4.960147 2.833361 4.306017 2.532780 5.124782 4.277289 3.784174 0.000000 7.918227 1.968152 3.781497 2.457420 4.960147 1.424662 4.306017 2.833362 5.124782 2.532779 3.784174 4.277289 6.213029 0.000000 4.224659 6.987470 2.470341 3.786371 2.869018 4.301396 1.419069 4.965532 4.314449 3.763568 2.500463 5.144259 2.434838 5.724844 0.000000 6.987471 4.224659 3.786370 2.470339 4.301395 2.869018 4.965532 1.419069 3.763568 4.314448 5.144259 2.500464 5.724844 2.434838 6.229191 0.000000 2.892864 8.024620 2.849847 4.290487 2.483071 5.163172 2.459032 5.168573 3.824044 4.924055 3.788229 4.945276 1.408655 6.542834 1.407732 6.550712 0.000000 8.024621 2.892864 4.290486 2.849846 5.163171 2.483071 5.168573 2.459032 4.924055 3.824044 4.945276 3.788229 6.542834 1.408656 6.550712 1.407731 7.140326 0.000000 2.767544 8.144329 3.477347 3.957796 2.190155 5.408641 4.693401 3.458202 1.093736 6.236951 5.949748 2.152470 2.770412 6.192253 4.948934 4.650568 4.173901 5.898219 0.000000 8.144329 2.767543 3.957796 3.477347 5.408641 2.190155 3.458202 4.693402 6.236951 1.093736 2.152470 5.949748 6.192253 2.770413 4.650568 4.948934 5.898219 4.173902 7.310037 0.000000 6.830925 5.221007 3.471284 3.954409 4.693282 3.457505 2.189116 5.396852 5.949506 2.151804 1.096005 6.225951 4.903549 4.680326 2.721869 6.216287 4.124631 5.926966 6.869725 2.484867 0.000000 5.221010 6.830923 3.954408 3.471283 3.457505 4.693282 5.396852 2.189115 2.151805 5.949505 6.225951 1.096005 4.680327 4.903548 6.216287 2.721868 5.926967 4.124629 2.484870 6.869725 7.300600 0.000000 5.060114 7.377756 3.463372 4.669882 3.964470 4.937590 2.178484 5.940373 5.409927 4.107939 2.731458 6.214372 3.426024 6.350447 1.095480 7.139068 2.169011 7.317956 6.028121 4.810929 2.493163 7.293729 0.000000 7.377755 5.060114 4.669879 3.463370 4.937589 3.964469 5.940371 2.178483 4.107937 5.409926 6.214370 2.731456 6.350446 3.426025 7.139067 1.095480 7.317955 2.169011 4.810928 6.028121 7.293728 2.493160 8.095054 0.000000 2.957669 9.056515 3.943214 5.383869 3.465635 6.230444 3.450195 6.233956 4.702524 5.895844 4.673779 5.913316 2.171816 7.621108 2.176147 7.626467 1.093397 8.233700 4.869426 6.819399 4.826378 6.844901 2.502140 8.366686 0.000000 9.056515 2.957670 5.383868 3.943213 6.230444 3.465635 6.233957 3.450195 5.895843 4.702524 5.913316 4.673779 7.621108 2.171817 7.626467 2.176146 8.233700 1.093398 6.819399 4.869427 6.844901 4.826376 8.366688 2.502140 9.327079 0.000000 0.7792452 0.1125329 0.0983324 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= 195 195 195 195 195 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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= 7503 NPrTT= 38047 LenC2= 7079 LenP2D= 24303. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 198 RedAO= T EigKep= 1.81D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 195 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -640.223730607504 -640.297542658754 -0.073812051250 -640.437919899697 -0.140377240943 -640.437821669666 0.000098230032 -640.448147011926 -0.010325342261 -640.449905912518 -0.001758900592 -640.449943146072 -0.000037233554 -640.449949142360 -0.000005996288 -640.449949347634 -0.000000205275 -640.449949412216 -0.000000064581 -640.449949418161 -0.000000005945 -640.449949422399 -0.000000004238 -640.449949422460 -0.000000000061 -640.449949422485 -0.000000000025 -640.449949422 14 6.206320207859e+02 -3.710330723673e+03 1.332253693785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153341. IVT= 138590 IEndB= 138590 NGot= 983040000 MDV= 788826860 LenX= 788826860 LenY= 788787215 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.45772087e-04 8.29142745e-05 -8.68483876e-05 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 35 35 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.013852479 -0.014622360 -0.000006761 -0.013896025 0.014656250 0.000009509 -0.007003497 0.001697666 -0.000025788 0.006946593 -0.001732644 0.000015296 0.016033276 -0.004750700 0.000015607 -0.016004573 0.004765458 0.000022490 0.013412110 0.003399323 0.000009917 -0.013373891 -0.003468559 -0.000019088 -0.025054339 -0.038994539 -0.000020204 0.025047564 0.038995381 0.000007923 -0.035921509 0.009753276 -0.000013621 0.035893538 -0.009712065 0.000015310 0.003955135 0.015221311 0.000015888 -0.003911374 -0.015245948 -0.000038010 0.006806757 0.006067356 -0.000009070 -0.006811507 -0.006103850 0.000015045 0.007411431 0.010845083 -0.000002068 -0.007386440 -0.010833642 0.000003853 0.007779882 0.001377856 0.000004892 -0.007778652 -0.001375793 -0.000003735 0.002855026 0.004576849 0.000005408 -0.002859828 -0.004574678 -0.000004074 -0.001050022 0.005108349 0.000000852 0.001079146 -0.005030726 -0.000000445 0.005026368 -0.000863273 0.000000615 -0.005047650 0.000844621 0.000000260 0.038995381 0.011445150 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -640.466458299352 -640.466498123281 -0.000039823929 -640.466494432239 0.000003691042 -640.466499471238 -0.000005039000 -640.466499559409 -0.000000088170 -640.466499579509 -0.000000020101 -640.466499580967 -0.000000001457 -640.466499581382 -0.000000000416 -640.466499581391 -0.000000000009 -640.466499581395 -0.000000000004 -640.466499581 10 6.194751256003e+02 -3.671717322645e+03 1.313582935935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153341. IVT= 138590 IEndB= 138590 NGot= 983040000 MDV= 788826860 LenX= 788826860 LenY= 788787215 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.972611 -9.972603 -9.942957 -9.942948 -9.939585 -9.939345 -9.934976 -9.934968 -9.929998 -9.929991 -9.926397 -9.926392 -9.923470 -9.923464 -9.921734 -9.921732 -0.835131 -0.807745 -0.776085 -0.775211 -0.744930 -0.736005 -0.702695 -0.689463 -0.683912 -0.651204 -0.593260 -0.580447 -0.580014 -0.560679 -0.510664 -0.485914 -0.475945 -0.475847 -0.450546 -0.432262 -0.416583 -0.410225 -0.403774 -0.389473 -0.389437 -0.370222 -0.368252 -0.362070 -0.353838 -0.349096 -0.342155 -0.324901 -0.312315 -0.309016 -0.302080 -0.276376 -0.271265 -0.262407 -0.260491 -0.248159 -0.239770 -0.229525 -0.193892 -0.103595 -0.075144 -0.057044 -0.055908 -0.050953 -0.034830 -0.008719 0.037237 0.037427 0.042939 0.050635 0.051296 0.052680 0.053856 0.073034 0.101009 0.102722 0.107599 0.119431 0.132288 0.150818 0.151630 0.155273 0.162758 0.170273 0.180105 0.183080 0.195294 0.205017 0.210586 0.210894 0.234842 0.235337 0.251041 0.254454 0.257522 0.269115 0.298526 0.298585 0.303827 0.305573 0.308692 0.312467 0.316640 0.318960 0.320444 0.324461 0.343363 0.343683 0.351879 0.356265 0.358021 0.364310 0.366986 0.368128 0.373467 0.373596 0.385474 0.388773 0.406364 0.408939 0.409536 0.413869 0.414942 0.430473 0.436601 0.438755 0.446717 0.457381 0.462572 0.469247 0.486195 0.487343 0.499808 0.508798 0.526933 0.534352 0.554963 0.566823 0.571148 0.581741 0.608138 0.611174 0.635879 0.641774 0.642328 0.647689 0.671757 0.671973 0.722559 0.733516 0.741205 0.754584 0.803402 0.853188 0.857899 0.894145 0.935854 0.950706 0.955230 0.960203 0.973745 0.982449 0.995078 1.000838 1.020477 1.082489 1.091393 1.118959 1.128079 1.142725 1.182214 1.192892 1.216673 1.217056 1.234194 1.267764 1.384604 1.385334 1.432416 1.436565 7.927348 8.269724 22.222762 22.464591 22.505935 22.505946 22.572876 22.587536 22.600545 22.620515 22.682022 22.683363 22.689277 22.740694 22.758082 22.767053 22.769220 22.806841 15.955505 15.956472 15.952822 15.953763 15.952102 15.952210 15.952519 15.953419 15.953889 15.954631 15.953673 15.954266 15.953297 15.954015 15.953572 15.953838 1.439496 1.320916 1.452881 0.994359 0.926229 1.411632 1.505588 1.555308 1.655432 1.591916 1.520205 1.597786 1.421849 1.406270 1.542308 1.256169 1.265829 1.335857 1.324086 1.147764 1.445986 1.297767 1.315339 1.354713 0.887808 1.372936 1.387829 1.204174 0.927749 1.352658 1.338304 0.988044 1.561752 0.902086 1.444085 1.061860 0.806883 0.774494 0.808815 1.112506 1.029792 1.196801 1.233306 1.421837 1.442829 1.458884 1.417966 1.447995 1.511259 1.530601 0.343429 0.331123 1.302149 0.352298 0.542812 0.241798 0.312369 1.701429 1.197784 1.287073 1.166352 1.133524 1.157727 1.210032 1.957914 1.426353 1.231373 1.508444 1.591914 0.982653 1.216779 0.857649 1.176517 1.659637 1.173944 0.983964 1.423047 1.272575 1.440970 1.324158 1.302044 1.418466 1.353497 1.839457 1.972324 2.024138 1.682458 1.717978 1.442503 1.266283 1.726071 1.545091 1.515422 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21414 0.78592 1.06941 1.23647 1.35364 0.29115 0.42276 0.55482 0.01398 0.02092 0.02062 1.21414 0.78592 1.06941 1.23647 1.35364 0.29115 0.42276 0.55482 0.01398 0.02092 0.02062 1.17431 0.81365 0.74656 0.51454 0.91068 0.91805 0.78373 -0.06284 -0.04148 0.21980 1.17431 0.81365 0.74656 0.51454 0.91068 0.91805 0.78373 -0.06283 -0.04148 0.21980 1.17432 0.81379 0.75225 0.44241 0.89988 0.92638 0.78846 -0.43569 -0.16644 0.19592 1.17432 0.81379 0.75225 0.44241 0.89988 0.92638 0.78846 -0.43569 -0.16645 0.19592 1.17433 0.81381 0.75501 0.43888 0.92880 0.91452 0.77235 -0.09016 -0.40979 0.20559 1.17433 0.81381 0.75501 0.43888 0.92880 0.91452 0.77235 -0.09016 -0.40979 0.20559 1.17436 0.81394 0.75042 0.57144 0.95281 0.91024 0.75581 0.22633 0.07550 0.24043 1.17436 0.81394 0.75042 0.57144 0.95281 0.91024 0.75581 0.22633 0.07550 0.24043 1.17437 0.81396 0.75097 0.57112 0.92317 0.93862 0.75402 0.15573 0.17190 0.24696 1.17437 0.81396 0.75097 0.57112 0.92317 0.93862 0.75402 0.15573 0.17190 0.24696 1.17451 0.81381 0.73865 0.75983 0.81470 0.88174 0.82541 -0.00811 0.19762 0.28436 1.17451 0.81381 0.73865 0.75983 0.81470 0.88174 0.82541 -0.00811 0.19762 0.28436 1.17436 0.81398 0.75178 0.56599 0.91376 0.94163 0.76068 0.09426 0.21185 0.24929 1.17436 0.81398 0.75178 0.56599 0.91376 0.94163 0.76068 0.09426 0.21185 0.24929 1.17438 0.81405 0.75461 0.53130 0.95372 0.90089 0.76529 0.13507 -0.04134 0.22281 1.17438 0.81405 0.75461 0.53130 0.95372 0.90089 0.76529 0.13507 -0.04134 0.22281 0.51136 0.23618 0.51136 0.23618 0.51501 0.24067 0.51501 0.24067 0.51444 0.23448 0.51444 0.23448 0.51247 0.23690 0.51247 0.23690 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br Br C C C C C C C C C C C C C C C C H H H H H H H H 0.016159 0.016159 0.022992 0.022992 0.608707 0.608709 0.496673 0.496674 -0.471294 -0.471294 -0.500834 -0.500834 -0.482511 -0.482513 -0.477590 -0.477590 -0.210772 -0.210772 0.252455 0.252455 0.244312 0.244312 0.251072 0.251072 0.250631 0.250631 0.00000 8.28243937e-07 1.60657654e-06 -3.10035099e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -124.5259 -103.3346 -128.4966 8.5051 0.0003 0.0007 -5.7402 15.4511 -9.7109 8.5051 0.0003 0.0007 -0.0015 -0.0012 0.0014 -0.0004 -0.0003 0.0004 -0.0005 -0.0005 0.0002 0.0000 -6430.4240 -1720.4654 -156.7844 400.5122 0.0823 345.7878 -0.0201 0.0825 -0.0354 -1272.6289 -1165.9636 -391.6124 -0.0077 0.0243 102.2074 0 -640.4664996 6.167E-9 1.843E-4 -4.2676776,11.4875165,-7.2198389,6.3233672,0.0002503,0.0005426 C01 [X(C16H8Br2)] 0.0000008 0.0000016 -0.0000031 @ 0.000057098 0.000011934 -0.000000511 -0.000057237 -0.000011926 0.000000617 0.000119769 0.000217382 0.000000108 -0.000119207 -0.000216918 -0.000000251 0.000201310 0.000125265 0.000000404 -0.000201408 -0.000125287 0.000000323 -0.000066373 -0.000554346 0.000000037 0.000065970 0.000554572 -0.000000515 0.000274473 0.000118627 -0.000001604 -0.000274144 -0.000118529 0.000001176 0.000097437 0.000131869 0.000000297 -0.000097704 -0.000132030 -0.000000321 -0.000730978 -0.000248037 0.000002082 0.000730911 0.000247494 -0.000002445 -0.000086249 0.000252797 0.000000269 0.000086766 -0.000252823 0.000000397 0.000314017 0.000009506 -0.000000542 -0.000314532 -0.000009097 0.000000373 -0.000004084 -0.000019226 0.000000255 0.000004063 0.000019140 -0.000000280 0.000029636 -0.000044048 -0.000000546 -0.000029409 0.000044037 0.000000839 0.000019751 -0.000055671 -0.000000131 -0.000020022 0.000055197 -0.000000044 -0.000054522 -0.000003449 -0.000000320 0.000054668 0.000003568 0.000000334 351.97919999999976 AuxInfo=1/0/N:11,12,15,16,10,9,17,18,7,8,6,5,14,13,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:26BrBrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7s10;s8s9;s1s5;s2s6;s7;s8;s13s15;s14s16;s9;s10;s11;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000176470 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C16H8Br2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 351.97919999999976 0 1 AuxInfo=1/0/N:11,12,15,16,10,9,17,18,7,8,6,5,14,13,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:26BrBrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7s10;s8s9;s1s5;s2s6;s7;s8;s13s15;s14s16;s9;s10;s11;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26855.inp" -scrdir="/scratch/" chk=000176470-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000176470 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 79 79 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000671 0.000186 0.001732 0.000521 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -2.180657e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1098.1927893737 198 454 198 59 59 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.97919999999976 AuxInfo=1/0/N:11,12,15,16,10,9,17,18,7,8,6,5,14,13,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:26BrBrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7s10;s8s9;s1s5;s2s6;s7;s8;s13s15;s14s16;s9;s10;s11;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.723278 0.000000 4.298154 5.462116 0.000000 5.462117 4.298153 1.440675 0.000000 2.960228 6.770522 1.450852 2.502930 0.000000 6.770522 2.960228 2.502929 1.450852 3.829322 0.000000 4.800064 5.612424 1.442445 2.495192 2.508545 2.882344 0.000000 5.612424 4.800065 2.495192 1.442444 2.882345 2.508546 3.812836 0.000000 3.270840 7.067544 2.492426 2.864103 1.445927 4.314933 3.817057 2.465042 0.000000 7.067543 3.270840 2.864102 2.492426 4.314933 1.445927 2.465042 3.817057 5.172523 0.000000 6.244107 4.647203 2.486193 2.858485 3.818697 2.462462 1.444053 4.300917 4.978268 1.381545 0.000000 4.647203 6.244108 2.858484 2.486192 2.462462 3.818697 4.300916 1.444053 1.381545 4.978267 5.160293 0.000000 1.968153 7.918226 2.457421 3.781497 1.424662 4.960146 2.833361 4.306017 2.532780 5.124781 4.277288 3.784175 0.000000 7.918226 1.968153 3.781496 2.457420 4.960147 1.424662 4.306016 2.833362 5.124782 2.532779 3.784174 4.277289 6.213028 0.000000 4.224659 6.987470 2.470341 3.786372 2.869018 4.301396 1.419069 4.965533 4.314449 3.763568 2.500463 5.144260 2.434838 5.724844 0.000000 6.987470 4.224659 3.786370 2.470340 4.301396 2.869018 4.965532 1.419069 3.763568 4.314448 5.144260 2.500463 5.724844 2.434839 6.229192 0.000000 2.892863 8.024620 2.849847 4.290486 2.483070 5.163171 2.459031 5.168572 3.824043 4.924054 3.788229 4.945276 1.408654 6.542833 1.407732 6.550712 0.000000 8.024620 2.892865 4.290485 2.849846 5.163171 2.483071 5.168572 2.459031 4.924054 3.824043 4.945277 3.788228 6.542834 1.408656 6.550712 1.407731 7.140325 0.000000 2.767544 8.144328 3.477346 3.957796 2.190154 5.408640 4.693400 3.458201 1.093736 6.236950 5.949747 2.152470 2.770412 6.192252 4.948934 4.650568 4.173900 5.898218 0.000000 8.144328 2.767544 3.957796 3.477347 5.408641 2.190155 3.458202 4.693402 6.236951 1.093737 2.152470 5.949748 6.192252 2.770412 4.650568 4.948935 5.898219 4.173902 7.310036 0.000000 6.830924 5.221007 3.471283 3.954408 4.693282 3.457504 2.189116 5.396852 5.949506 2.151804 1.096004 6.225951 4.903548 4.680325 2.721869 6.216287 4.124631 5.926966 6.869725 2.484867 0.000000 5.221009 6.830923 3.954408 3.471282 3.457505 4.693281 5.396851 2.189114 2.151804 5.949504 6.225951 1.096005 4.680327 4.903548 6.216287 2.721867 5.926966 4.124628 2.484870 6.869725 7.300599 0.000000 5.060113 7.377755 3.463372 4.669881 3.964470 4.937589 2.178484 5.940373 5.409927 4.107938 2.731457 6.214371 3.426024 6.350446 1.095480 7.139068 2.169012 7.317955 6.028120 4.810928 2.493163 7.293729 0.000000 7.377754 5.060115 4.669879 3.463370 4.937589 3.964469 5.940371 2.178482 4.107937 5.409925 6.214371 2.731456 6.350446 3.426025 7.139068 1.095480 7.317954 2.169011 4.810927 6.028121 7.293728 2.493160 8.095054 0.000000 2.957669 9.056515 3.943214 5.383869 3.465635 6.230444 3.450195 6.233957 4.702524 5.895843 4.673778 5.913316 2.171816 7.621107 2.176147 7.626467 1.093398 8.233699 4.869425 6.819399 4.826378 6.844901 2.502140 8.366686 0.000000 9.056515 2.957671 5.383868 3.943213 6.230444 3.465635 6.233957 3.450195 5.895843 4.702524 5.913317 4.673778 7.621108 2.171817 7.626468 2.176146 8.233699 1.093398 6.819399 4.869427 6.844901 4.826375 8.366688 2.502140 9.327079 0.000000 C16H8Br2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.97919999999976 AuxInfo=1/0/N:11,12,15,16,10,9,17,18,7,8,6,5,14,13,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:26BrBrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7s10;s8s9;s1s5;s2s6;s7;s8;s13s15;s14s16;s9;s10;s11;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7792451 0.1125329 0.0983324 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= 7503 NPrTT= 38047 LenC2= 7079 LenP2D= 24303. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 198 RedAO= T EigKep= 1.81D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 195 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -640.271290812571 -640.333355110076 -0.062064297505 -640.456018996905 -0.122663886829 -640.452807361336 0.003211635569 -640.464251182039 -0.011443820704 -640.466470344003 -0.002219161963 -640.466498378069 -0.000028034066 -640.466501284797 -0.000002906728 -640.466501576390 -0.000000291593 -640.466501601584 -0.000000025194 -640.466501615120 -0.000000013536 -640.466501615230 -0.000000000110 -640.466501615297 -0.000000000067 -640.466501615303 -0.000000000006 -640.466501615294 0.000000000009 -640.466501615 15 6.194748397453e+02 -3.671716689790e+03 1.313582559056e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153661. IVT= 138910 IEndB= 138910 NGot= 939524096 MDV= 745310636 LenX= 745310636 LenY= 745270991 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523634 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022817. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 80 vectors produced by pass 0 Test12= 1.01D-14 1.23D-09 XBig12= 1.57D+03 3.24D+01. AX will form 80 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.01D-14 1.23D-09 XBig12= 2.84D+02 2.21D+00. 78 vectors produced by pass 2 Test12= 1.01D-14 1.23D-09 XBig12= 3.58D+00 4.07D-01. 78 vectors produced by pass 3 Test12= 1.01D-14 1.23D-09 XBig12= 4.07D-03 7.59D-03. 72 vectors produced by pass 4 Test12= 1.01D-14 1.23D-09 XBig12= 6.56D-07 1.10D-04. 17 vectors produced by pass 5 Test12= 1.01D-14 1.23D-09 XBig12= 1.10D-10 1.16D-06. 2 vectors produced by pass 6 Test12= 1.01D-14 1.23D-09 XBig12= 1.25D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 405 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 384.337 -16.070 233.314 0.037 0.002 70.486 848.186 -93.072 571.888 0.019 0.008 106.271 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1955.700S 2017-09-20T20:41:08.000+02:00 -9.97262 -9.97261 -9.94296 -9.94295 -9.93959 -9.93934 -9.93498 -9.93497 -9.93000 -9.93000 -9.92641 -9.92640 -9.92348 -9.92347 -9.92173 -9.92173 -0.83514 -0.80775 -0.77609 -0.77522 -0.74493 -0.73601 -0.70270 -0.68946 -0.68391 -0.65121 -0.59326 -0.58045 -0.58002 -0.56068 -0.51067 -0.48592 -0.47595 -0.47585 -0.45055 -0.43227 -0.41659 -0.41023 -0.40377 -0.38947 -0.38944 -0.37022 -0.36825 -0.36207 -0.35384 -0.34910 -0.34216 -0.32490 -0.31232 -0.30902 -0.30208 -0.27638 -0.27126 -0.26242 -0.26051 -0.24816 -0.23977 -0.22953 -0.19389 -0.10360 -0.07515 -0.05705 -0.05591 -0.05096 -0.03483 -0.00872 0.03723 0.03743 0.04292 0.05064 0.05127 0.05264 0.05385 0.07303 0.10101 0.10272 0.10760 0.11943 0.13228 0.15081 0.15163 0.15527 0.16275 0.17027 0.18010 0.18310 0.19528 0.20505 0.21058 0.21088 0.23486 0.23530 0.25104 0.25453 0.25754 0.26913 0.29858 0.29859 0.30384 0.30557 0.30869 0.31246 0.31666 0.31895 0.32045 0.32444 0.34337 0.34368 0.35188 0.35628 0.35801 0.36431 0.36697 0.36811 0.37348 0.37360 0.38548 0.38877 0.40636 0.40899 0.40954 0.41388 0.41495 0.43051 0.43653 0.43877 0.44671 0.45735 0.46257 0.46921 0.48621 0.48735 0.49984 0.50884 0.52689 0.53436 0.55495 0.56679 0.57107 0.58172 0.60812 0.61116 0.63584 0.64182 0.64234 0.64768 0.67170 0.67197 0.72254 0.73352 0.74120 0.75464 0.80344 0.85316 0.85794 0.89410 0.93589 0.95069 0.95526 0.96022 0.97377 0.98244 0.99511 1.00088 1.02046 1.08260 1.09143 1.11901 1.12814 1.14284 1.18228 1.19296 1.21669 1.21708 1.23418 1.26771 1.38460 1.38532 1.43241 1.43657 7.92730 8.26966 22.22276 22.46459 22.50593 22.50595 22.57287 22.58753 22.60054 22.62051 22.68202 22.68336 22.68927 22.74069 22.75808 22.76705 22.76922 22.80684 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br Br C C C C C C C C C C C C C C C C H H H H H H H H 0.016096 0.016096 0.023140 0.023141 0.608772 0.608775 0.496443 0.496445 -0.471345 -0.471345 -0.500829 -0.500828 -0.482426 -0.482428 -0.477587 -0.477587 -0.210774 -0.210774 0.252477 0.252476 0.244310 0.244310 0.251079 0.251079 0.250641 0.250641 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 18 Br Br C C C C C C C C C C C C C C C C 0.016096 0.016096 0.023140 0.023141 0.608772 0.608775 0.496443 0.496445 -0.218868 -0.218868 -0.256519 -0.256519 -0.482426 -0.482428 -0.226508 -0.226508 0.039867 0.039867 0.00000 -1.11890217e-06 -7.11314632e-07 2.95152051e-06 3.84337286e+02 -1.60697125e+01 2.33314185e+02 3.67444035e-02 1.87924673e-03 7.04861356e+01 -6.3386 -0.0007 0.0003 0.0006 3.1048 3.7211 36.7080 94.6671 105.5940 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.7080 94.6654 105.5940 121.8165 147.1180 200.2540 245.9721 247.3901 263.2720 266.2146 308.1801 406.9910 426.2978 430.8660 483.0891 506.2103 507.1793 509.2264 542.5894 549.5065 604.8373 606.1899 609.9336 685.7674 692.5685 732.8658 747.3316 804.2703 805.1465 813.2327 824.4876 843.9866 865.0590 877.8410 959.8074 960.3550 966.7887 993.7880 994.2580 1004.6095 1107.2576 1131.8719 1143.5643 1159.8846 1181.4073 1199.5493 1209.7392 1249.4788 1255.5968 1319.9830 1357.1702 1372.5437 1375.9269 1406.4068 1424.9557 1425.2107 1456.9267 1483.9610 1485.1536 1539.4273 1586.2429 1587.6994 1605.4569 1631.6056 3132.9649 3133.0511 3139.8023 3140.0893 3165.5208 3165.6562 3172.4084 3172.6327 15.1222 6.4523 4.5351 15.7098 22.8930 4.5361 4.9118 9.3913 4.5490 14.5922 4.7149 8.1028 5.1528 3.6783 6.5867 4.6226 5.7268 3.7316 5.2478 3.0342 8.1147 7.0130 4.9859 7.0583 3.4407 2.6740 5.5008 4.8713 1.4019 1.4813 7.5022 4.4099 1.5701 1.7084 1.3868 1.3650 4.5518 1.3714 1.3687 9.1986 2.1655 3.0724 1.5972 1.4877 1.3725 1.4926 1.5950 1.7788 2.0586 2.7618 4.1212 3.9347 1.9731 9.3222 4.7087 2.1716 4.1681 3.5860 6.6732 6.0924 7.9902 6.6134 6.7596 7.4625 1.0885 1.0885 1.0894 1.0894 1.0960 1.0959 1.0957 1.0956 0.0120 0.0341 0.0298 0.1374 0.2919 0.1072 0.1751 0.3386 0.1858 0.6093 0.2638 0.7908 0.5517 0.4023 0.9057 0.6979 0.8679 0.5701 0.9103 0.5398 1.7490 1.5184 1.0929 1.9557 0.9723 0.8462 1.8101 1.8565 0.5354 0.5772 3.0048 1.8507 0.6923 0.7756 0.7527 0.7417 2.5067 0.7980 0.7972 5.4697 1.5642 2.3191 1.2306 1.1792 1.1286 1.2654 1.3753 1.6362 1.9122 2.8351 4.4724 4.3673 2.2009 10.8640 5.6332 2.5989 5.2127 4.6527 8.6721 8.5066 11.8453 9.8223 10.2653 11.7048 6.2949 6.2950 6.3277 6.3287 6.4704 6.4708 6.4969 6.4974 0.1332 0.0000 0.5277 0.1607 0.0000 9.2026 3.0893 0.0000 0.0000 8.8082 0.0000 0.0000 7.1713 1.1084 0.0000 12.2962 6.3491 0.0001 0.0000 0.0000 38.6735 0.0000 0.0000 1.5318 9.0524 11.4143 0.0001 37.1611 0.0007 9.3014 0.0001 0.0000 0.0001 155.2198 3.5431 0.0000 21.6051 0.0000 0.7730 164.6990 0.0000 0.0001 16.7254 0.0000 14.7845 0.0000 18.3040 9.3701 0.0000 0.0000 13.4646 13.1872 0.0000 0.0001 0.0025 62.0644 42.2646 0.0006 43.4437 0.0000 0.0000 10.4381 26.3918 0.0000 10.4102 0.0015 13.7831 0.0021 20.8152 0.0486 16.5524 0.0056 35 35 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.23 0.00 0.00 0.23 0.00 0.00 -0.22 0.00 0.00 -0.22 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 -0.23 0.00 0.00 -0.23 0.00 0.00 -0.20 0.00 0.00 -0.20 0.00 0.00 -0.25 0.00 0.00 -0.25 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.20 0.00 0.00 -0.20 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.18 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 0.00 -0.28 0.00 0.00 -0.23 0.00 0.00 -0.23 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.08 0.00 0.00 0.08 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