Gaussian 09 GINC-KIMIK2077 CBGUSER 000277668 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 417.9793999999998 0 1 AuxInfo=1/0/N:13,14,19,20,11,12,17,18,15,21,10,16,22,1,2,5,7,6,8,9,3,4/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2,21.1,22.1/rA:31BrBrO1O1NN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;;s7;s3s4;s5;s10;s10;s11;s12;s1s13s14;s7;s16;s16;s17;s18;s2s19s20;s6s8s9;s11;s12;s13;s14;s5;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11269.inp" -scrdir="/scratch/" chk=000277668.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000277668 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 79 79 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 3 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R30 R31 R32 1 2 3 4 5 5 5 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 20 15 21 9 9 6 10 27 22 8 16 22 22 11 12 13 23 14 24 15 25 15 26 17 18 19 28 20 29 21 30 21 31 1.9052 1.91 1.2042 1.2387 1.3123 1.4438 1.0506 1.3289 1.2534 1.444 1.4266 1.4941 1.4087 1.4051 1.3951 1.0905 1.3961 1.0946 1.3989 1.0931 1.3978 1.0933 1.4079 1.4094 1.3957 1.0944 1.3958 1.0927 1.3977 1.0921 1.3978 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 5 8 7 3 3 4 5 5 11 10 10 13 10 10 14 11 11 15 12 12 15 1 1 13 7 7 17 16 16 19 16 16 20 17 17 21 18 18 21 2 2 19 6 6 8 5 5 5 6 7 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 19 19 19 20 20 20 21 21 21 22 22 22 10 27 27 22 16 22 4 22 22 11 12 12 13 23 23 14 24 24 15 25 25 15 26 26 13 14 14 17 18 18 19 28 28 20 29 29 21 30 30 21 31 31 19 20 20 8 9 9 118.5986 123.0837 118.3177 124.5985 116.9972 120.0501 124.6603 121.5536 113.7861 116.4925 122.406 121.1015 119.1975 121.2054 119.5971 119.2152 120.5865 120.1983 119.5443 119.743 120.7127 119.5891 119.6605 120.7503 119.2619 119.3857 121.3524 125.5013 113.9887 120.51 119.6954 120.1264 120.1782 119.6114 119.9241 120.4645 119.2116 119.926 120.8624 119.2563 119.9359 120.8078 119.162 119.1227 121.7153 124.3615 124.9744 110.6641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 27 6 6 27 27 5 5 16 8 8 7 7 3 3 4 4 5 5 12 12 5 5 11 11 10 10 23 23 10 10 24 24 11 11 25 25 12 12 26 26 7 7 18 18 7 7 17 17 16 16 28 28 16 16 29 29 17 17 30 30 18 18 31 31 5 5 5 5 5 5 6 6 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 10 10 10 10 22 22 8 16 16 22 22 22 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 11 12 11 12 8 9 22 17 18 6 9 6 8 6 8 13 23 13 23 14 24 14 24 15 25 15 25 15 26 15 26 1 14 1 14 1 13 1 13 19 28 19 28 20 29 20 29 21 30 21 30 21 31 21 31 2 20 2 20 2 19 2 19 -179.9957 -0.0095 179.9161 -0.0908 -0.0709 179.9223 -179.9952 0.0079 -179.9994 0.0043 -179.996 0.0088 -179.9939 179.9981 0.0008 -0.0016 -179.9988 179.9906 -0.0107 -0.0026 179.996 -179.9913 0.0114 0.0016 -179.9957 0.0015 -179.9992 -179.9972 0.0021 0.0006 -179.9999 179.9979 -0.0026 -179.9995 0.0006 0.0013 -179.9986 179.9984 -0.0016 -0.0011 179.9989 179.9977 -0.0037 -0.002 179.9966 -179.9984 0.0015 0.0012 -179.9988 0.0014 -179.9974 -179.9972 0.004 0.0001 -179.9999 -179.9999 0.0002 179.9996 -0.0001 -0.0017 179.9987 179.9997 -0.0006 -0.0004 179.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 186 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 31 31 31 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= 11026 NPrTT= 56404 LenC2= 9084 LenP2D= 28621. LDataN: DoStor=T MaxTD1= 5 Len= 102 GSVD: received Info= 1 from GESDD. NBasis= 240 RedAO= T EigKep= 6.67D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00580 0.01111 0.01113 0.01319 0.01343 0.01574 0.01738 0.01829 0.01995 0.02012 0.02053 0.02061 0.02070 0.02081 0.02104 0.02108 0.02110 0.02119 0.02120 0.02126 0.02129 0.02132 0.02132 0.02135 0.02530 0.03401 0.08966 0.10994 0.11726 0.15538 0.15992 0.16000 0.16000 0.16000 0.16004 0.16010 0.16019 0.16711 0.17856 0.18383 0.21890 0.21998 0.22134 0.22543 0.23029 0.23705 0.24054 0.24364 0.24937 0.25000 0.25000 0.25001 0.25022 0.25351 0.26228 0.28519 0.33506 0.34284 0.34380 0.34445 0.34458 0.34512 0.34578 0.34609 0.34774 0.37701 0.39922 0.40863 0.41097 0.41635 0.41727 0.42434 0.44516 0.44804 0.44988 0.45447 0.45739 0.46010 0.46361 0.47050 0.47586 0.52696 0.60228 0.66512 0.77676 0.96164 1.23417 RFO step: Lambda=-2.32876700D-07. 1 2 3 0.00113137 0.00000101 0.00000000 0.00000033 0.00000002 0.00000002 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 R30 R31 R32 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 3.69750 3.69901 2.41154 2.50401 2.52010 2.67211 1.97570 2.52082 2.48466 2.69763 2.63848 2.81111 2.68067 2.68103 2.66267 2.07112 2.65865 2.06546 2.66801 2.06587 2.67230 2.06631 2.69516 2.68496 2.65456 2.06787 2.66279 2.06830 2.67772 2.06682 2.66818 2.06583 2.09844 2.04458 2.14016 2.17187 1.97329 2.03478 2.14538 2.11739 2.02042 2.05948 2.11848 2.10522 2.09181 2.10202 2.08935 2.08521 2.08196 2.11602 2.07966 2.09792 2.10560 2.08701 2.09580 2.10038 2.08326 2.08247 2.11746 2.18329 2.00756 2.09233 2.09281 2.07446 2.11592 2.10341 2.06744 2.11233 2.08105 2.10437 2.09777 2.07113 2.10665 2.10540 2.07720 2.08035 2.12563 2.17274 2.15575 1.95469 3.14050 -0.00063 3.13986 -0.00198 -0.00222 3.13912 3.14040 -0.00147 3.13990 0.00133 -3.13991 -0.00111 3.14073 -3.13932 0.00203 0.00203 -3.13981 -3.14114 0.00028 0.00070 -3.14106 3.14125 -0.00018 -0.00060 3.14115 -0.00024 3.14153 3.14152 0.00011 0.00004 3.14147 3.14147 -0.00029 3.14120 -0.00032 -0.00057 3.14110 -3.14110 0.00042 0.00066 -3.14101 -3.14083 0.00043 0.00039 -3.14154 3.14052 -0.00063 -0.00073 3.14130 0.00047 -3.14135 -3.14078 0.00058 0.00020 -3.14113 3.14134 0.00001 3.14010 -0.00102 -0.00127 3.14080 -3.14043 0.00068 0.00090 -3.14117 0.00002 0.00002 0.00006 0.00022 -0.00003 0.00002 -0.00004 -0.00012 -0.00019 0.00009 0.00009 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00005 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-0.00005 -0.00002 -0.00005 -0.00002 -0.00006 0.00002 0.00002 0.00002 -0.00014 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00006 -0.00003 -0.00029 -0.00003 -0.00006 0.00002 0.00004 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00007 0.00060 -0.00011 -0.00011 -0.00005 -0.00009 -0.00002 0.00002 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00015 0.00016 0.00006 0.00036 0.00002 0.00010 -0.00010 -0.00013 -0.00025 0.00038 0.00029 -0.00008 0.00000 0.00002 0.00001 0.00000 0.00005 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00005 -0.00011 0.00007 -0.00001 0.00003 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00009 0.00005 -0.00014 -0.00003 0.00036 0.00001 -0.00001 0.00008 -0.00007 0.00002 0.00002 -0.00004 0.00003 0.00001 -0.00004 0.00002 0.00002 -0.00004 -0.00001 0.00006 -0.00005 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00009 0.00004 0.00006 -0.00002 0.00005 -0.00002 -0.00001 0.00003 -0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00006 -0.00004 0.00004 -0.00006 0.00002 -0.00014 0.00010 0.00004 -0.00018 -0.00007 0.00009 0.00011 -0.00003 -0.00001 0.00047 0.00015 0.00179 -0.00026 -0.00011 -0.00098 -0.00069 -0.00013 -0.00042 -0.00008 -0.00037 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00014 0.00011 -0.00002 -0.00006 -0.00017 -0.00011 -0.00002 0.00004 0.00003 0.00000 0.00006 0.00004 0.00006 0.00005 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00003 -0.00001 -0.00005 0.00000 -0.00004 0.00010 0.00011 0.00004 0.00031 -0.00001 0.00004 -0.00008 -0.00012 -0.00024 0.00024 0.00024 -0.00009 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00005 -0.00010 0.00005 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00003 0.00005 -0.00008 -0.00006 0.00007 -0.00002 -0.00007 0.00010 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00011 0.00004 0.00007 -0.00003 0.00004 -0.00002 -0.00003 0.00004 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00005 -0.00003 0.00002 -0.00005 0.00003 -0.00012 0.00009 0.00003 -0.00020 -0.00008 0.00008 0.00011 -0.00005 -0.00002 0.00050 0.00021 0.00238 -0.00037 -0.00021 -0.00104 -0.00078 -0.00015 -0.00040 -0.00012 -0.00038 0.00004 0.00003 0.00001 0.00000 -0.00004 -0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00016 0.00011 -0.00001 -0.00005 -0.00020 -0.00012 -0.00005 0.00003 0.00003 0.00000 0.00008 0.00004 0.00008 0.00006 0.00000 -0.00002 -0.00004 0.00001 0.00000 0.00004 -0.00002 -0.00006 0.00000 -0.00004 3.69761 3.69913 2.41159 2.50432 2.52010 2.67215 1.97562 2.52070 2.48443 2.69787 2.63872 2.81102 2.68066 2.68104 2.66266 2.07112 2.65868 2.06546 2.66800 2.06586 2.67227 2.06630 2.69511 2.68487 2.65461 2.06787 2.66282 2.06830 2.67769 2.06681 2.66817 2.06582 2.09847 2.04463 2.14008 2.17181 1.97336 2.03476 2.14531 2.11749 2.02039 2.05950 2.11848 2.10521 2.09183 2.10204 2.08932 2.08522 2.08198 2.11599 2.07964 2.09797 2.10557 2.08699 2.09580 2.10039 2.08322 2.08248 2.11748 2.18319 2.00760 2.09240 2.09279 2.07450 2.11590 2.10338 2.06747 2.11233 2.08102 2.10437 2.09779 2.07112 2.10670 2.10537 2.07722 2.08030 2.12566 2.17261 2.15585 1.95473 3.14030 -0.00070 3.13994 -0.00187 -0.00227 3.13910 3.14090 -0.00126 -3.14090 0.00095 -3.14012 -0.00215 3.13995 -3.13947 0.00163 0.00190 -3.14019 -3.14110 0.00031 0.00071 -3.14106 3.14122 -0.00021 -0.00060 3.14115 -0.00026 3.14152 3.14152 0.00011 0.00004 3.14148 3.14147 -0.00028 3.14120 -0.00030 -0.00058 3.14110 -3.14109 0.00041 0.00066 -3.14102 -3.14067 0.00054 0.00038 -3.14159 3.14032 -0.00075 -0.00078 3.14133 0.00050 -3.14136 -3.14070 0.00063 0.00028 -3.14107 3.14135 -0.00001 3.14006 -0.00101 -0.00127 3.14084 -3.14045 0.00062 0.00090 -3.14121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000221 0.000032 0.005075 0.001131 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.833537e-07 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 R30 R31 R32 1 2 3 4 5 5 5 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 20 15 21 9 9 6 10 27 22 8 16 22 22 11 12 13 23 14 24 15 25 15 26 17 18 19 28 20 29 21 30 21 31 1.9566 1.9574 1.2761 1.3251 1.3336 1.414 1.0455 1.334 1.3148 1.4275 1.3962 1.4876 1.4185 1.4187 1.409 1.096 1.4069 1.093 1.4118 1.0932 1.4141 1.0934 1.4262 1.4208 1.4047 1.0943 1.4091 1.0945 1.417 1.0937 1.4119 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 6 6 10 5 8 7 3 3 4 5 5 11 10 10 13 10 10 14 11 11 15 12 12 15 1 1 13 7 7 17 16 16 19 16 16 20 17 17 21 18 18 21 2 2 19 6 6 8 5 5 5 6 7 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 19 19 19 20 20 20 21 21 21 22 22 22 10 27 27 22 16 22 4 22 22 11 12 12 13 23 23 14 24 24 15 25 25 15 26 26 13 14 14 17 18 18 19 28 28 20 29 29 21 30 30 21 31 31 19 20 20 8 9 9 120.2319 117.1458 122.6222 124.4387 113.061 116.5842 122.9211 121.3174 115.7615 117.9997 121.3799 120.6204 119.8521 120.4371 119.7109 119.4737 119.2873 121.239 119.1555 120.2022 120.6423 119.5767 120.0807 120.3427 119.3617 119.3167 121.3216 125.0935 115.0247 119.8818 119.9094 118.8575 121.2331 120.5166 118.4555 121.0279 119.2353 120.5713 120.1933 118.6671 120.7024 120.6306 119.0147 119.1954 121.7898 124.4887 123.5155 111.9958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 10 27 6 6 27 27 5 5 16 8 8 7 7 3 3 4 4 5 5 12 12 5 5 11 11 10 10 23 23 10 10 24 24 11 11 25 25 12 12 26 26 7 7 18 18 7 7 17 17 16 16 28 28 16 16 29 29 17 17 30 30 18 18 31 5 5 5 5 5 5 6 6 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 10 10 10 10 22 22 8 16 16 22 22 22 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 22 22 11 12 11 12 8 9 22 17 18 6 9 6 8 6 8 13 23 13 23 14 24 14 24 15 25 15 25 15 26 15 26 1 14 1 14 1 13 1 13 19 28 19 28 20 29 20 29 21 30 21 30 21 31 21 31 2 20 2 20 2 19 2 179.9375 -0.0359 179.901 -0.1136 -0.1271 179.8583 179.9318 -0.0841 -180.0968 0.0759 -179.9036 -0.0638 179.9505 -179.8698 0.1161 0.1161 -179.898 -179.9742 0.016 0.0403 -179.9695 179.9805 -0.0103 -0.0345 179.9748 -0.0139 179.9963 179.9959 0.006 0.0026 179.993 179.9931 -0.0165 179.9773 -0.0182 -0.0328 179.9717 -179.9716 0.0239 0.038 -179.9665 -179.9562 0.0245 0.0224 -179.9969 179.9387 -0.0361 -0.042 179.9832 0.0268 -179.9863 -179.9535 0.0335 0.0115 -179.9735 179.9857 0.0006 179.9142 -0.0585 -0.0728 179.9545 -179.9336 0.0391 0.0515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417.9793999999998 AuxInfo=1/0/N:13,14,19,20,11,12,17,18,15,21,10,16,22,1,2,5,7,6,8,9,3,4/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2,21.1,22.1/rA:31BrBrO1O1NN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;;s7;s3s4;s5;s10;s10;s11;s12;s1s13s14;s7;s16;s16;s17;s18;s2s19s20;s6s8s9;s11;s12;s13;s14;s5;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.311619 0.000000 10.249973 8.732401 0.000000 8.545983 10.298846 2.163587 0.000000 6.119591 10.239329 4.133172 2.585094 0.000000 6.885705 8.927250 3.578061 2.755756 1.312283 0.000000 8.958468 6.123665 3.898202 4.591715 4.116606 2.804324 0.000000 9.176400 6.860476 2.645768 3.511132 3.658958 2.437464 1.253368 0.000000 9.053327 9.091105 1.204239 1.238663 2.933987 2.504873 3.581734 2.402486 0.000000 4.677327 10.984180 5.572852 3.962428 1.443751 2.370716 4.972113 4.801995 4.376243 0.000000 4.168832 12.381174 6.398321 4.483703 2.425561 3.621318 6.333330 6.048245 5.200311 1.408700 0.000000 4.170498 10.509102 6.368013 5.073169 2.496581 2.825107 4.823280 5.012290 5.227326 1.405068 2.450206 0.000000 2.862227 13.252246 7.768478 5.878581 3.710921 4.785809 7.346272 7.219912 6.566350 2.418296 1.395101 2.815095 0.000000 2.863038 11.532154 7.744405 6.338135 3.757932 4.219085 6.099970 6.382246 6.588360 2.416257 2.814201 1.396122 2.438372 0.000000 1.905188 12.854936 8.344838 6.663348 4.214618 5.010738 7.235352 7.349576 7.148203 2.772139 2.414139 2.414572 1.398942 1.397787 0.000000 10.198857 4.685219 4.697864 5.812779 5.559321 4.247180 1.443999 2.302006 4.687950 6.391775 7.765131 6.132427 8.741504 7.337720 8.544246 0.000000 11.482321 4.169708 4.586662 6.151457 6.442844 5.162100 2.535449 2.830708 4.931594 7.450767 8.773502 7.358169 9.849778 8.620256 9.770750 1.407892 0.000000 10.181653 4.169770 6.057777 6.980366 6.307027 5.024244 2.392955 3.531058 5.929555 6.885975 8.293297 6.341207 9.100431 7.375344 8.687241 1.409367 2.446063 0.000000 12.617942 2.864096 5.877365 7.532155 7.803232 6.509177 3.785947 4.220568 6.305240 8.754200 10.100899 8.554952 11.131891 9.758626 10.967721 2.424247 1.395691 2.814822 0.000000 11.449215 2.863616 7.083201 8.221710 7.691547 6.400429 3.691865 4.717846 7.111474 8.279585 9.687402 7.699274 10.475824 8.680555 10.016296 2.424544 2.813800 1.395753 2.441599 0.000000 12.586937 1.909951 6.990262 8.443934 8.330807 7.018580 4.214498 4.973786 7.253512 9.100698 10.492064 8.686242 11.396504 9.768670 11.061047 2.775268 2.409470 2.410157 1.397687 1.397783 0.000000 8.209095 8.267999 2.359144 2.293343 2.338463 1.328878 2.323145 1.426629 1.494088 3.630804 4.763151 4.147824 6.014927 5.543463 6.326712 3.638620 4.255414 4.715604 5.646814 6.000422 6.370927 0.000000 5.015668 12.867476 6.156448 4.079007 2.642299 3.950226 6.750930 6.269911 5.002784 2.183018 1.090533 3.442264 2.153696 3.904719 3.401668 8.194868 9.076406 8.871799 10.442802 10.265708 10.961385 4.888115 0.000000 5.027245 9.452803 6.089662 5.152200 2.749706 2.537233 3.947624 4.344246 5.042099 2.176559 3.442441 1.094563 3.909653 2.164375 3.409586 5.174420 6.459017 5.283146 7.596645 6.627575 7.651470 3.751807 4.349086 0.000000 2.977416 14.325760 8.506731 6.503996 4.581818 5.744028 8.377704 8.180393 7.319000 3.411086 2.157356 3.908157 1.093069 3.428992 2.171130 9.786709 10.861623 10.180738 12.162481 11.559544 12.462403 6.917592 2.475996 5.002717 0.000000 2.980028 11.378017 8.466894 7.229727 4.648912 4.890776 6.356029 6.830985 7.353363 3.408255 3.907447 2.157539 3.429596 1.093250 2.170637 7.460611 8.809583 7.289317 9.845527 8.514835 9.699331 6.177491 4.997958 2.487690 4.332834 0.000000 6.648240 10.862179 3.840449 1.903177 1.050636 2.081134 4.771919 4.072267 2.663407 2.151122 2.592376 3.423557 3.984375 4.566790 4.774929 6.185482 6.902914 7.076470 8.292001 8.436652 8.954612 2.648975 2.352201 3.789090 4.668153 5.534973 0.000000 11.672785 5.027649 3.734420 5.520523 6.231713 5.028292 2.805116 2.590853 4.281864 7.390183 8.635189 7.504497 9.808475 8.835076 9.885135 2.174085 1.094427 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.21346 0.79199 1.14473 1.20805 1.31707 0.33135 0.38980 0.50618 0.01620 0.01758 0.01765 1.21358 0.79083 0.98096 1.33522 1.35326 0.19496 0.49849 0.53933 0.00852 0.02365 0.01950 1.13262 0.85888 0.98798 0.89841 1.09944 1.18924 1.05718 0.25174 0.32426 0.32824 1.13255 0.85901 0.97245 0.91597 0.95382 1.28616 1.12505 0.18666 0.42416 0.40418 1.15920 0.83098 0.83485 0.76975 0.91822 1.04539 1.11216 0.07638 0.26541 0.38909 1.15974 0.83025 0.89755 0.71938 0.87708 1.13693 0.90329 -0.10336 0.26515 0.24737 1.15985 0.83008 0.89677 0.84479 1.03486 0.99593 0.84141 0.21009 0.04747 0.22289 1.15975 0.83021 0.89262 0.78091 1.02367 1.01374 0.87016 0.19891 0.05586 0.23600 1.15952 0.83057 0.90493 0.54163 0.96416 1.01897 0.99651 0.03724 0.20516 0.27184 1.17438 0.81409 0.76940 0.29224 0.87750 0.87538 0.82708 -0.11770 -0.12875 0.14197 1.17432 0.81411 0.75148 0.53999 0.91053 0.92025 0.80839 0.04958 0.20044 0.23757 1.17433 0.81410 0.75444 0.53314 0.96601 0.88051 0.78964 0.15457 0.07497 0.19085 1.17437 0.81408 0.75661 0.50401 0.95532 0.88167 0.79026 0.13600 -0.03739 0.16134 1.17437 0.81405 0.75640 0.51645 0.90254 0.92774 0.79458 -0.12132 0.16295 0.20319 1.17445 0.81401 0.74859 0.65989 0.86489 0.86863 0.82919 0.01054 0.05862 0.22979 1.17440 0.81401 0.77214 0.34529 0.84191 0.91540 0.82644 0.04210 -0.05230 0.17128 1.17436 0.81407 0.75713 0.53389 0.91292 0.93207 0.77779 -0.01542 0.18671 0.20611 1.17440 0.81402 0.76014 0.53896 0.94127 0.90159 0.77034 0.09043 0.13370 0.20848 1.17437 0.81406 0.75614 0.51320 0.94339 0.89182 0.79310 0.05314 0.02021 0.18763 1.17436 0.81409 0.75575 0.50308 0.91015 0.92161 0.80046 -0.09529 0.16051 0.20468 1.17449 0.81397 0.75281 0.65789 0.79912 0.91942 0.83323 -0.03332 0.08363 0.23647 1.17425 0.81457 0.77819 0.26635 0.86414 0.80858 0.90275 0.06340 0.10781 0.19861 0.51439 0.23778 0.50682 0.19845 0.51200 0.23304 0.51172 0.23171 0.46145 0.18063 0.50729 0.20098 0.51102 0.22544 0.51238 0.23190 0.51305 0.23124 -2.4586 -1.7677 -0.9078 3.1613 -137.7705 -150.5502 -148.5168 -7.1126 -2.5510 -1.6626 7.8420 -4.9377 -2.9043 -7.1126 -2.5510 -1.6626 -92.0197 50.2488 55.9039 -2.9664 111.1031 43.2485 -4.9253 32.7396 -24.9679 5.7143 -17916.2288 -3115.5259 -773.8953 -254.9711 -586.0712 -172.1124 -681.5990 -597.7280 -628.9176 -3457.8019 -3259.9362 -651.4375 -121.1431 -198.2620 -44.2587 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417.9793999999998 AuxInfo=1/0/N:13,14,19,20,11,12,17,18,15,21,10,16,22,1,2,5,7,6,8,9,3,4/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2,21.1,22.1/rA:31BrBrO1O1NN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;;s7;s3s4;s5;s10;s10;s11;s12;s1s13s14;s7;s16;s16;s17;s18;s2s19s20;s6s8s9;s11;s12;s13;s14;s5;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.442505 0.000000 10.357819 8.752189 0.000000 8.546828 10.404839 2.285242 0.000000 6.173103 10.262646 4.185712 2.573211 0.000000 6.964595 8.929156 3.631500 2.801224 1.333581 0.000000 8.958812 6.188542 3.996445 4.680949 4.074291 2.741037 0.000000 9.250198 6.885541 2.681623 3.588806 3.654125 2.416229 1.314828 0.000000 9.086002 9.108597 1.276134 1.325064 2.912903 2.486709 3.604063 2.391264 0.000000 4.759583 11.030000 5.598325 3.896545 1.414021 2.382605 4.921300 4.796293 4.326621 0.000000 4.238899 12.436284 6.430013 4.402623 2.427983 3.654186 6.298528 6.054407 5.165050 1.418548 0.000000 4.241063 10.565990 6.410674 5.040627 2.470124 2.824852 4.758277 5.015521 5.190983 1.418742 2.464810 0.000000 2.920744 13.330910 7.816409 5.811644 3.721956 4.827743 7.317814 7.242838 6.545539 2.446926 1.409022 2.842540 0.000000 2.921939 11.604083 7.796961 6.304717 3.744546 4.230371 6.040090 6.396483 6.562199 2.440569 2.833507 1.406898 2.463496 0.000000 1.956635 12.939116 8.401228 6.615772 4.216509 5.041953 7.194372 7.374102 7.129395 2.802952 2.432487 2.437850 1.411849 1.414122 0.000000 10.199891 4.765363 4.738369 5.873377 5.498388 4.164814 1.427524 2.288459 4.671402 6.332277 7.718759 6.067927 8.706505 7.280508 8.502727 0.000000 11.485479 4.236380 4.559371 6.182307 6.364151 5.062322 2.532373 2.762839 4.876813 7.375651 8.709836 7.290489 9.803273 8.564470 9.725933 1.426216 0.000000 10.235790 4.234613 6.126629 7.076277 6.300177 4.999173 2.402603 3.564519 5.948643 6.890425 8.308148 6.337858 9.126267 7.375649 8.704593 1.420822 2.464139 0.000000 12.648650 2.920626 5.834519 7.566545 7.740398 6.425986 3.791873 4.164951 6.252582 8.701409 10.057864 8.513084 11.109055 9.730324 10.949667 2.450575 1.404730 2.834563 0.000000 11.527444 2.919144 7.135612 8.320804 7.693910 6.382758 3.714275 4.743438 7.128535 8.298915 9.716842 7.716528 10.520256 8.704718 10.056185 2.457136 2.846989 1.409089 2.471718 0.000000 12.652881 1.957434 6.992366 8.513916 8.305434 6.971900 4.231582 4.959882 7.237113 9.091144 10.492681 8.682550 11.416333 9.776779 11.082257 2.807939 2.434220 2.426510 1.416990 1.411938 0.000000 8.291310 8.263408 2.411398 2.383712 2.360077 1.333961 2.306794 1.396225 1.487575 3.637398 4.787903 4.154783 6.052605 5.561380 6.359764 3.578871 4.158082 4.708836 5.560950 5.991662 6.325298 0.000000 5.092533 12.909770 6.173001 3.974590 2.655015 3.986057 6.722235 6.268323 4.962637 2.188306 1.095990 3.458545 2.171933 3.929496 3.426885 8.148644 9.005905 8.885989 10.389261 10.290900 10.953460 4.910798 0.000000 5.105658 9.508098 6.116096 5.122523 2.701676 2.502499 3.864253 4.333049 4.988543 2.173618 3.447777 1.092995 3.935329 2.183795 3.438411 5.099013 6.383055 5.274409 7.549454 6.641987 7.643901 3.732799 4.351865 0.000000 3.026618 14.403494 8.553704 6.431062 4.600803 5.791004 8.352961 8.204136 7.302266 3.440029 2.174906 3.935737 1.093210 3.453822 2.182142 9.753554 10.815491 10.207500 12.138907 11.604351 12.482008 6.959323 2.502173 5.028539 0.000000 3.022273 11.465465 8.527195 7.209634 4.636795 4.900507 6.298072 6.853668 7.333340 3.434611 3.926916 2.171885 3.451634 1.093442 2.181193 7.410040 8.766145 7.293576 9.831921 8.546425 9.719779 6.197380 5.022906 2.521815 4.353966 0.000000 6.775183 10.789486 3.779045 1.771994 1.045498 2.035628 4.660130 3.964898 2.534726 2.164827 2.669646 3.428471 4.073346 4.601865 4.844495 6.045078 6.727726 6.998064 8.129377 8.361117 8.838328 2.570600 2.447386 3.745195 4.774661 5.562521 0.000000 11.628030 5.103418 3.658757 5.509105 6.106316 4.884094 2.782956 2.468111 4.184061 7.262167 8.518311 7.388796 9.709078 8.732131 9.790063 2.176691 1.094271 3.447448 2.182840 3.940996 3.437471 3.773580 8.683826 6.587964 10.671768 9.062951 6.305633 0.000000 9.347130 5.103947 6.542508 7.151115 5.983197 4.762959 2.567637 3.870830 6.153660 6.363377 7.775211 5.629685 8.463649 6.545664 7.915157 2.167622 3.445699 1.094498 3.928707 2.184805 3.429853 4.773492 8.458542 4.540248 9.555252 6.361717 6.798559 4.334659 0.000000 13.630962 3.015490 6.099133 8.035856 8.498595 7.214703 4.699096 4.853951 6.710858 9.545581 10.867999 9.455213 11.976894 10.709115 11.892436 3.447303 2.175387 3.928168 1.093714 3.457129 2.182407 6.226325 11.122270 8.525327 12.984393 10.856787 8.788202 2.528414 5.022392 0.000000 11.740525 3.022948 8.176283 9.250213 8.416075 7.139309 4.582549 5.707610 8.098771 8.883382 10.298428 8.153863 10.991662 9.012092 10.401003 3.451379 3.940130 2.180274 3.460455 1.093191 2.182082 6.887972 10.951683 7.062103 12.083909 8.723347 9.155723 5.034180 2.531414 4.356335 0.000000 0.2965933 0.0441165 0.0384041 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= 227 227 227 227 227 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 11026 NPrTT= 56404 LenC2= 9088 LenP2D= 28606. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 240 RedAO= T EigKep= 7.12D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 227 227 227 227 227 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -949.969421763543 -949.366512105126 0.602909658417 -949.918618911604 -0.552106806478 -949.950344343516 -0.031725431912 -950.192990581874 -0.242646238357 -950.307370169146 -0.114379587273 -950.364001689894 -0.056631520747 -950.377168253383 -0.013166563489 -950.380639882881 -0.003471629499 -950.381080118307 -0.000440235426 -950.381134256674 -0.000054138366 -950.381141895682 -0.000007639009 -950.381143595512 -0.000001699830 -950.381143718231 -0.000000122719 -950.381143745811 -0.000000027580 -950.381143748508 -0.000000002697 -950.381143748781 -0.000000000273 -950.381143748781 -0.000000000001 -950.381143748812 -0.000000000031 -950.381143749 19 9.294125074954e+02 -5.205799206098e+03 1.826093867065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194292 IEndB= 194292 NGot= 402653184 MDV= 402533373 LenX= 402533373 LenY= 402475332 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. Fock matrices will be formed incrementally for 20 cycles. -9.67293046e-01 -6.95472275e-01 -3.57161376e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.014426079 -0.012241204 -0.006126307 0.017272783 -0.005499216 -0.001402281 0.083195663 0.051978455 0.027315736 -0.091366251 0.030968175 0.008224846 -0.037204090 -0.008938382 -0.005971449 0.020702025 0.008407490 0.004797897 0.006127384 -0.056421475 -0.024150513 -0.015549509 0.058509569 0.024533923 0.000868629 -0.072882039 -0.031588678 0.011621280 0.019147775 0.008987787 0.001906811 0.002729490 0.001276377 0.012417853 -0.001901923 -0.000145809 -0.011616691 0.005049744 0.001570828 0.005604686 -0.008595378 -0.003416673 0.000011788 0.001630053 0.000710484 -0.019924277 0.004287130 0.000735683 -0.001227242 0.010903252 0.004656617 -0.004393174 -0.002793629 -0.001477008 0.004038741 0.010663295 0.004885553 -0.000299583 -0.011912394 -0.005190465 0.000408602 -0.001747090 -0.000750852 0.023753293 -0.019187662 -0.006976383 0.000063482 0.003428014 0.001483793 -0.000479121 0.002443934 0.001028772 -0.000556563 -0.000579179 -0.000287636 -0.000587535 -0.000266852 -0.000156100 0.011256657 -0.007425455 -0.002577842 -0.002334019 -0.000190495 -0.000227907 -0.002142420 0.001387973 0.000480925 0.001577258 -0.000034858 0.000084115 0.001279622 -0.000917117 -0.000327433 0.091366251 0.020747532 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -950.405120622715 -950.405140860778 -0.000020238063 -950.405139502714 0.000001358064 -950.405141048813 -0.000001546099 -950.405141144995 -0.000000096182 -950.405141209902 -0.000000064907 -950.405141223555 -0.000000013653 -950.405141224186 -0.000000000631 -950.405141224280 -0.000000000093 -950.405141224281 -0.000000000002 -950.405141224 10 9.284748074596e+02 -5.187485998131e+03 1.817564333228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194292 IEndB= 194292 NGot= 402653184 MDV= 402533373 LenX= 402533373 LenY= 402475332 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V -18.813740 -18.810345 -14.218627 -14.116432 -14.092737 -14.061351 -14.060726 -10.028595 -9.990383 -9.987817 -9.983731 -9.958397 -9.951472 -9.949509 -9.948076 -9.943411 -9.938832 -9.938759 -9.936510 -9.932471 -1.118108 -1.008952 -0.968210 -0.956729 -0.850851 -0.823856 -0.812624 -0.779814 -0.763595 -0.739834 -0.720564 -0.709169 -0.702986 -0.678365 -0.643870 -0.616045 -0.588805 -0.581301 -0.568838 -0.552570 -0.532227 -0.512576 -0.487180 -0.484474 -0.457654 -0.454264 -0.448539 -0.444773 -0.432491 -0.430520 -0.428098 -0.416039 -0.412728 -0.405333 -0.396362 -0.370113 -0.361006 -0.356798 -0.354484 -0.349154 -0.340546 -0.331332 -0.315177 -0.302156 -0.292345 -0.279287 -0.272720 -0.267573 -0.267406 -0.266531 -0.257990 -0.256750 -0.253164 -0.240160 -0.214518 -0.200081 -0.156774 -0.137370 -0.076895 -0.065661 -0.063563 -0.062888 -0.057972 -0.046479 -0.006761 0.032170 0.037682 0.040944 0.045478 0.046575 0.047614 0.052009 0.053622 0.070384 0.078470 0.083931 0.092051 0.097540 0.118958 0.125580 0.132342 0.137620 0.143587 0.145372 0.153990 0.158352 0.170280 0.174454 0.188641 0.190702 0.206245 0.207852 0.215973 0.240785 0.243806 0.254093 0.258360 0.261606 0.271738 0.272711 0.282635 0.290173 0.300192 0.307680 0.311473 0.316321 0.320524 0.327173 0.327597 0.329018 0.331966 0.341382 0.342286 0.353530 0.353793 0.357911 0.364189 0.368001 0.369185 0.379721 0.382780 0.384537 0.391099 0.393313 0.394620 0.397678 0.401001 0.408134 0.410728 0.420984 0.439627 0.442769 0.446849 0.457285 0.460687 0.467274 0.471474 0.471798 0.484351 0.486344 0.508667 0.519004 0.522794 0.534363 0.552810 0.575958 0.580015 0.589429 0.592810 0.594173 0.597287 0.612437 0.618708 0.629125 0.636737 0.638068 0.677352 0.691803 0.701513 0.703114 0.720887 0.733955 0.736833 0.756282 0.787482 0.812548 0.854978 0.874183 0.883423 0.893669 0.897522 0.923804 0.935484 0.939302 0.953840 0.974878 0.982834 0.988637 1.005128 1.025107 1.031851 1.071326 1.122091 1.150023 1.152545 1.206018 1.219105 1.248603 1.295323 1.305032 1.350523 1.381799 1.422556 1.434253 1.489590 1.513126 1.594791 1.723665 7.434587 7.445482 22.236074 22.250414 22.353410 22.484018 22.497473 22.530959 22.541103 22.585688 22.599895 22.653086 22.663151 22.731009 22.742599 31.291613 31.396855 31.434329 31.506666 31.560126 41.446870 41.534690 29.116493 29.117170 22.047270 22.044104 22.045390 22.045253 22.045938 15.956523 15.955876 15.957505 15.957495 15.954717 15.954844 15.955120 15.954958 15.954572 15.954693 15.955138 15.954596 15.954542 2.471797 2.102319 2.222417 2.681762 1.825240 1.473364 1.446901 1.240201 1.043881 1.496517 1.618905 1.647550 1.807875 1.796298 1.955188 1.544997 1.645614 1.531343 1.712603 1.647684 1.416297 1.836716 1.924226 1.596203 1.525426 1.623510 2.015304 1.467685 1.438351 1.504004 1.337334 1.188652 1.412046 1.188992 1.294030 1.038296 1.592570 1.304539 1.105146 1.360311 1.475293 1.467557 1.140943 2.153911 1.032684 2.406034 0.759950 0.763985 1.130014 1.122629 2.460302 1.144231 2.427385 1.177148 1.536276 2.074769 2.192233 2.287658 1.395051 1.474708 1.443566 1.604671 1.445267 1.723656 2.243231 0.346625 0.319839 0.359859 3.374012 0.297954 0.430645 0.355113 2.004460 1.649922 1.463114 1.750072 1.376340 2.577545 1.840548 1.556831 1.854652 1.394134 1.413287 1.476905 1.367931 1.703794 1.845609 1.777302 1.428579 1.065977 1.546301 1.435800 1.755554 1.820689 1.328232 2.607423 1.933104 1.285383 1.382935 1.293552 1.296496 1.917589 1.318181 1.635006 1.315317 1.682684 1.479188 1.252566 1.579913 1.419413 1.771088 1.628646 1.410318 1.757036 1.528177 1.704457 1.995096 1.530362 2.039055 1.743793 1.465430 1.804981 1.955408 2.289857 1.483146 2.322774 2.119576 2.214015 2.465699 2.181554 2.974021 1.218984 1.388712 1.546403 1.420331 2.316202 1.470467 2.087859 1.950853 1.953522 1.931046 2.270870 2.237468 2.378617 2.169907 2.015877 3.118948 3.111826 2.669639 2.129691 2.745629 2.550865 2.393820 1.985436 2.218118 2.046991 2.476878 2.475382 2.221307 2.201097 2.042590 2.266544 2.125831 2.174115 2.110462 2.577180 2.416450 2.612356 2.800657 2.896258 2.852398 2.867852 3.014713 2.836170 2.871905 2.896853 2.673895 2.867665 2.968160 2.910940 2.837675 2.626600 2.726726 2.622623 2.531196 2.688337 2.761288 3.335660 3.143169 2.743049 3.804141 3.754647 3.085911 3.070408 4.052579 4.124856 4.855074 5.338912 3.349251 3.352706 57.404430 57.405541 57.401707 57.403237 57.402803 57.406819 57.406732 57.390874 57.391653 57.396095 57.396521 57.381562 57.381412 80.070536 80.095283 80.093642 80.044570 80.041845 105.850256 105.838703 9.284748074596D+02 PT4761.100S 2018-03-20T10:34:29.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br Br O O N N N N N C C C C C C C C C C C C C H H H H H H H H H 0.045961 0.041706 -0.127983 -0.260002 -0.401432 0.066621 -0.084125 -0.061837 0.069453 0.474408 -0.406650 -0.332571 -0.136274 -0.130951 -0.258599 0.149314 -0.279625 -0.333326 -0.147057 -0.149383 -0.237717 0.021350 0.247827 0.294733 0.254963 0.256574 0.357922 0.291738 0.263540 0.255720 0.255704 0.00000 -14.06135 -14.06073 -10.02860 -9.99038 -9.98782 -9.98373 -9.95840 -9.95147 -9.94951 -9.94808 -9.94341 -9.93883 -9.93876 -9.93651 -9.93247 -1.11811 -1.00895 -0.96821 -0.95673 -0.85085 -0.82386 -0.81262 -0.77981 -0.76360 -0.73983 -0.72056 -0.70917 -0.70299 -0.67836 -0.64387 -0.61605 -0.58880 -0.58130 -0.56884 -0.55257 -0.53223 -0.51258 -0.48718 -0.48447 -0.45765 -0.45426 -0.44854 -0.44477 -0.43249 -0.43052 -0.42810 -0.41604 -0.41273 -0.40533 -0.39636 -0.37011 -0.36101 -0.35680 -0.35448 -0.34915 -0.34055 -0.33133 -0.31518 -0.30216 -0.29235 -0.27929 -0.27272 -0.26757 -0.26741 -0.26653 -0.25799 -0.25675 -0.25316 -0.24016 -0.21452 -0.20008 -0.15677 -0.13737 -0.07689 -0.06566 -0.06356 -0.06289 -0.05797 -0.04648 -0.00676 0.03217 0.03768 0.04094 0.04548 0.04657 0.04761 0.05201 0.05362 0.07038 0.07847 0.08393 0.09205 0.09754 0.11896 0.12558 0.13234 0.13762 0.14359 0.14537 0.15399 0.15835 0.17028 0.17445 0.18864 0.19070 0.20624 0.20785 0.21597 0.24078 0.24381 0.25409 0.25836 0.26161 0.27174 0.27271 0.28264 0.29017 0.30019 0.30768 0.31147 0.31632 0.32052 0.32717 0.32760 0.32902 0.33197 0.34138 0.34229 0.35353 0.35379 0.35791 0.36419 0.36800 0.36918 0.37972 0.38278 0.38454 0.39110 0.39331 0.39462 0.39768 0.40100 0.40813 0.41073 0.42098 0.43963 0.44277 0.44685 0.45728 0.46069 0.46727 0.47147 0.47180 0.48435 0.48634 0.50867 0.51900 0.52279 0.53436 0.55281 0.57596 0.58001 0.58943 0.59281 0.59417 0.59729 0.61244 0.61871 0.62913 0.63674 0.63807 0.67735 0.69180 0.70151 0.70311 0.72089 0.73395 0.73683 0.75628 0.78748 0.81255 0.85498 0.87418 0.88342 0.89367 0.89752 0.92380 0.93548 0.93930 0.95384 0.97488 0.98283 0.98864 1.00513 1.02511 1.03185 1.07133 1.12209 1.15002 1.15255 1.20602 1.21910 1.24860 1.29532 1.30503 1.35052 1.38180 1.42256 1.43425 1.48959 1.51313 1.59479 1.72367 7.43459 7.44548 22.23607 22.25041 22.35341 22.48402 22.49747 22.53096 22.54110 22.58569 22.59989 22.65309 22.66315 22.73101 22.74260 31.29161 31.39686 31.43433 31.50667 31.56013 41.44687 41.53469 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81374 -18.81035 -14.21863 -14.11643 -14.09274 -14.06135 -14.06073 -10.02860 -9.99038 -9.98782 -9.98373 -9.95840 -9.95147 -9.94951 -9.94808 -9.94341 -9.93883 -9.93876 -9.93651 -9.93247 -1.11811 -1.00895 -0.96821 -0.95673 -0.85085 -0.82386 -0.81262 -0.77981 -0.76360 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5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.21499 0.78665 1.13791 1.20353 1.31517 0.33949 0.39837 0.51252 0.01631 0.01775 0.01810 1.21500 0.78606 0.96467 1.34012 1.35241 0.19784 0.51073 0.54515 0.00813 0.02406 0.01990 1.13278 0.85877 0.99682 0.92716 1.06967 1.16477 1.04525 0.27463 0.34189 0.34611 1.13272 0.85891 0.98117 0.94194 0.89948 1.27030 1.12776 0.19806 0.44467 0.42825 1.15922 0.83094 0.83790 0.76976 0.91490 1.05935 1.10041 0.07627 0.25821 0.38491 1.15975 0.83025 0.89615 0.73310 0.86726 1.13556 0.90369 -0.09542 0.26928 0.25140 1.16000 0.82993 0.90757 0.86272 1.04051 0.95367 0.82927 0.20197 0.06658 0.23499 1.15986 0.83010 0.90115 0.79513 1.03144 0.97708 0.86499 0.19496 0.07369 0.24848 1.15970 0.83049 0.89888 0.62746 0.93458 0.98958 0.97733 0.04321 0.19854 0.28855 1.17437 0.81413 0.76902 0.29175 0.87919 0.87840 0.82696 -0.11659 -0.11875 0.14247 1.17435 0.81413 0.75158 0.54920 0.90184 0.91705 0.80370 0.04621 0.19787 0.23646 1.17435 0.81411 0.75512 0.54439 0.96460 0.87418 0.78407 0.15226 0.07780 0.19270 1.17439 0.81411 0.75729 0.51664 0.95304 0.87455 0.78588 0.12811 -0.03303 0.16584 1.17440 0.81407 0.75698 0.52813 0.89407 0.92591 0.79100 -0.11846 0.16023 0.20598 1.17453 0.81402 0.74961 0.67044 0.84818 0.85504 0.81836 0.02290 0.06294 0.22856 1.17441 0.81404 0.77224 0.35346 0.84667 0.91186 0.82043 0.02987 -0.04418 0.17448 1.17439 0.81407 0.75820 0.54520 0.90696 0.92917 0.77116 -0.02914 0.18464 0.20569 1.17442 0.81404 0.76011 0.54824 0.93510 0.89797 0.76695 0.08859 0.13041 0.21061 1.17440 0.81408 0.75655 0.52734 0.93944 0.88553 0.78801 0.04275 0.02868 0.19259 1.17439 0.81411 0.75629 0.51613 0.90211 0.91821 0.79697 -0.08445 0.15520 0.20721 1.17457 0.81398 0.75408 0.66790 0.77567 0.91156 0.82326 -0.00798 0.07828 0.23275 1.17426 0.81456 0.78349 0.23353 0.87958 0.80480 0.89628 0.05338 0.08631 0.18840 0.51149 0.23910 0.50698 0.19493 0.51105 0.23230 0.51101 0.23243 0.45943 0.18705 0.50611 0.19549 0.51029 0.22867 0.51106 0.23335 0.51153 0.23155 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br Br O O N N N N N C C C C C C C C C C C C C H H H H H H H H H 0.039210 0.035937 -0.157849 -0.283267 -0.391862 0.048976 -0.087239 -0.076880 0.051674 0.459054 -0.392378 -0.333573 -0.136818 -0.132320 -0.244592 0.146728 -0.260322 -0.326441 -0.149374 -0.156174 -0.224073 0.085401 0.249406 0.298089 0.256656 0.256557 0.353522 0.298399 0.261036 0.255592 0.256926 0.00000 -9.05930100e-01 -9.08883216e-01 -4.44868996e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3026 -2.3102 -1.1307 3.4522 -137.1148 -152.5299 -149.4837 -6.9405 -2.3948 -2.1577 9.2613 -6.1538 -3.1076 -6.9405 -2.3948 -2.1577 -93.2468 40.2425 54.6133 0.3917 106.6022 41.3950 -4.6313 30.7161 -28.2406 6.9531 -18026.1143 -3152.0629 -783.5049 -282.9580 -598.2355 -184.0209 -691.7232 -608.2610 -636.6112 -3478.8848 -3292.8212 -658.7100 -116.2888 -198.6782 -47.9474 0 -950.4051412 7.812E-9 6.096E-5 6.8855827,-4.5751736,-2.3104091,-5.1601129,-1.78051,-1.6041694 C01 [X(C13H9Br2N5O2)] -0.9059301 -0.9088832 -0.444869 @ -0.000014885 -0.000011065 -0.000001955 0.000017366 -0.000006787 -0.000005665 0.000031745 0.000055103 0.000017571 -0.000206339 0.000078281 0.000019137 0.000051630 0.000041336 0.000017528 0.000068839 0.000058754 0.000041636 -0.000122294 0.000215258 0.000045636 0.000132814 -0.000164260 -0.000144243 0.000190523 -0.000130033 -0.000016771 -0.000023770 -0.000008585 -0.000006929 0.000015305 -0.000011458 -0.000003034 0.000000192 0.000012538 0.000007530 -0.000009649 -0.000000482 0.000003462 -0.000024429 -0.000012241 -0.000004399 0.000041300 0.000015540 0.000011300 0.000141561 -0.000085629 0.000025117 -0.000062178 0.000005408 -0.000004805 -0.000037489 0.000046267 0.000023201 0.000038241 -0.000015654 -0.000009228 0.000019559 -0.000008043 -0.000011197 -0.000041870 0.000029461 0.000010766 -0.000206664 -0.000067004 0.000009590 -0.000003463 -0.000004358 -0.000000639 0.000000633 -0.000002504 -0.000000302 0.000001485 -0.000009551 -0.000000838 0.000000532 0.000003372 0.000004263 -0.000006266 -0.000032108 -0.000022072 0.000002764 0.000001995 -0.000002206 0.000004266 -0.000000978 0.000000126 -0.000005928 -0.000001699 -0.000004045 0.000006467 0.000009126 0.000001464 417.9793999999998 AuxInfo=1/0/N:13,14,19,20,11,12,17,18,15,21,10,16,22,1,2,5,7,6,8,9,3,4/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2,21.1,22.1/rA:31BrBrO1O1NN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;;s7;s3s4;s5;s10;s10;s11;s12;s1s13s14;s7;s16;s16;s17;s18;s2s19s20;s6s8s9;s11;s12;s13;s14;s5;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000277668 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H9Br2N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 417.9793999999998 0 1 AuxInfo=1/0/N:13,14,19,20,11,12,17,18,15,21,10,16,22,1,2,5,7,6,8,9,3,4/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2,21.1,22.1/rA:31BrBrO1O1NN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;;s7;s3s4;s5;s10;s10;s11;s12;s1s13s14;s7;s16;s16;s17;s18;s2s19s20;s6s8s9;s11;s12;s13;s14;s5;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12097.inp" -scrdir="/scratch/" chk=000277668-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000277668 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 79 79 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 3 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000226 0.000061 0.020188 0.007644 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.425985e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1491.0416981464 240 554 240 76 76 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417.9793999999998 AuxInfo=1/0/N:13,14,19,20,11,12,17,18,15,21,10,16,22,1,2,5,7,6,8,9,3,4/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2,21.1,22.1/rA:31BrBrO1O1NN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;;s7;s3s4;s5;s10;s10;s11;s12;s1s13s14;s7;s16;s16;s17;s18;s2s19s20;s6s8s9;s11;s12;s13;s14;s5;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.442505 0.000000 10.357819 8.752189 0.000000 8.546828 10.404839 2.285242 0.000000 6.173102 10.262646 4.185712 2.573212 0.000000 6.964594 8.929156 3.631501 2.801225 1.333581 0.000000 8.958812 6.188542 3.996445 4.680949 4.074291 2.741037 0.000000 9.250198 6.885540 2.681623 3.588807 3.654126 2.416230 1.314828 0.000000 9.086002 9.108597 1.276135 1.325064 2.912904 2.486709 3.604063 2.391264 0.000000 4.759583 11.030000 5.598325 3.896545 1.414020 2.382605 4.921300 4.796293 4.326620 0.000000 4.238899 12.436284 6.430013 4.402623 2.427982 3.654186 6.298528 6.054407 5.165050 1.418548 0.000000 4.241063 10.565989 6.410674 5.040627 2.470123 2.824852 4.758277 5.015521 5.190983 1.418743 2.464810 0.000000 2.920744 13.330910 7.816409 5.811645 3.721956 4.827743 7.317814 7.242839 6.545539 2.446926 1.409022 2.842541 0.000000 2.921939 11.604083 7.796962 6.304718 3.744546 4.230372 6.040091 6.396483 6.562200 2.440570 2.833508 1.406898 2.463497 0.000000 1.956635 12.939115 8.401228 6.615772 4.216509 5.041953 7.194372 7.374103 7.129395 2.802952 2.432486 2.437850 1.411850 1.414122 0.000000 10.199890 4.765363 4.738368 5.873377 5.498388 4.164814 1.427524 2.288458 4.671401 6.332276 7.718758 6.067926 8.706505 7.280508 8.502726 0.000000 11.485479 4.236379 4.559372 6.182308 6.364151 5.062322 2.532373 2.762839 4.876813 7.375652 8.709835 7.290489 9.803273 8.564470 9.725933 1.426216 0.000000 10.235790 4.234612 6.126629 7.076278 6.300177 4.999173 2.402603 3.564519 5.948643 6.890425 8.308147 6.337858 9.126268 7.375649 8.704593 1.420822 2.464138 0.000000 12.648650 2.920625 5.834520 7.566546 7.740399 6.425986 3.791874 4.164951 6.252583 8.701409 10.057864 8.513084 11.109055 9.730325 10.949667 2.450576 1.404731 2.834563 0.000000 11.527444 2.919143 7.135612 8.320805 7.693910 6.382758 3.714275 4.743438 7.128535 8.298915 9.716842 7.716528 10.520257 8.704718 10.056185 2.457137 2.846989 1.409090 2.471718 0.000000 12.652881 1.957434 6.992366 8.513916 8.305434 6.971900 4.231582 4.959882 7.237113 9.091144 10.492680 8.682549 11.416333 9.776779 11.082256 2.807939 2.434219 2.426509 1.416989 1.411938 0.000000 8.291310 8.263408 2.411398 2.383713 2.360077 1.333961 2.306794 1.396225 1.487575 3.637398 4.787903 4.154782 6.052605 5.561380 6.359764 3.578871 4.158082 4.708836 5.560950 5.991663 6.325298 0.000000 5.092532 12.909770 6.173001 3.974590 2.655014 3.986057 6.722235 6.268323 4.962637 2.188306 1.095990 3.458545 2.171933 3.929496 3.426885 8.148644 9.005905 8.885989 10.389261 10.290901 10.953460 4.910797 0.000000 5.105658 9.508097 6.116097 5.122524 2.701677 2.502499 3.864253 4.333050 4.988543 2.173619 3.447777 1.092995 3.935330 2.183796 3.438411 5.099013 6.383055 5.274409 7.549455 6.641987 7.643900 3.732799 4.351865 0.000000 3.026617 14.403494 8.553704 6.431063 4.600803 5.791005 8.352961 8.204137 7.302267 3.440030 2.174906 3.935738 1.093210 3.453822 2.182142 9.753554 10.815491 10.207500 12.138908 11.604352 12.482008 6.959323 2.502173 5.028539 0.000000 3.022273 11.465465 8.527194 7.209634 4.636794 4.900507 6.298071 6.853668 7.333340 3.434611 3.926915 2.171885 3.451634 1.093441 2.181193 7.410040 8.766145 7.293576 9.831921 8.546425 9.719778 6.197380 5.022905 2.521815 4.353966 0.000000 6.775183 10.789486 3.779045 1.771994 1.045498 2.035628 4.660130 3.964898 2.534725 2.164827 2.669646 3.428470 4.073346 4.601865 4.844495 6.045077 6.727726 6.998063 8.129377 8.361117 8.838328 2.570599 2.447386 3.745195 4.774662 5.562520 0.000000 11.628029 5.103417 3.658757 5.509106 6.106317 4.884094 2.782956 2.468111 4.184061 7.262167 8.518311 7.388796 9.709079 8.732132 9.790063 2.176690 1.094271 3.447448 2.182840 3.940996 3.437470 3.773580 8.683826 6.587964 10.671769 9.062950 6.305632 0.000000 9.347130 5.103947 6.542508 7.151115 5.983197 4.762958 2.567637 3.870830 6.153660 6.363377 7.775211 5.629685 8.463650 6.545664 7.915157 2.167622 3.445699 1.094498 3.928707 2.184805 3.429853 4.773492 8.458542 4.540248 9.555252 6.361717 6.798558 4.334658 0.000000 13.630961 3.015490 6.099132 8.035856 8.498595 7.214703 4.699096 4.853950 6.710857 9.545581 10.867999 9.455212 11.976894 10.709115 11.892436 3.447303 2.175387 3.928168 1.093714 3.457130 2.182408 6.226325 11.122269 8.525327 12.984394 10.856786 8.788202 2.528414 5.022392 0.000000 11.740525 3.022948 8.176284 9.250214 8.416075 7.139310 4.582550 5.707610 8.098771 8.883383 10.298428 8.153863 10.991663 9.012093 10.401004 3.451380 3.940130 2.180274 3.460455 1.093191 2.182082 6.887973 10.951683 7.062103 12.083910 8.723347 9.155723 5.034180 2.531415 4.356336 0.000000 C13H9Br2N5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417.9793999999998 AuxInfo=1/0/N:13,14,19,20,11,12,17,18,15,21,10,16,22,1,2,5,7,6,8,9,3,4/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2,21.1,22.1/rA:31BrBrO1O1NN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;;s7;s3s4;s5;s10;s10;s11;s12;s1s13s14;s7;s16;s16;s17;s18;s2s19s20;s6s8s9;s11;s12;s13;s14;s5;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2965933 0.0441165 0.0384041 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= 11026 NPrTT= 56404 LenC2= 9088 LenP2D= 28606. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 240 RedAO= T EigKep= 7.12D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 227 227 227 227 227 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -949.976616797420 -949.978071317262 -0.001454519842 -946.752315262151 3.225756055111 -949.880466293493 -3.128151031342 -950.252817500970 -0.372351207477 -950.082062164873 0.170755336097 -950.275239052342 -0.193176887469 -950.358523881816 -0.083284829474 -950.394115283111 -0.035591401296 -950.402754037245 -0.008638754134 -950.404856487440 -0.002102450195 -950.405072925945 -0.000216438505 -950.405093144113 -0.000020218167 -950.405095671713 -0.000002527600 -950.405096210960 -0.000000539247 -950.405096409966 -0.000000199007 -950.405096451791 -0.000000041825 -950.405096469875 -0.000000018083 -950.405096472296 -0.000000002422 -950.405096472495 -0.000000000199 -950.405096471997 0.000000000497 -950.405096471991 0.000000000006 -950.405096472 22 9.284750951134e+02 -5.187486461424e+03 1.817564571692e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194680 IEndB= 194680 NGot= 402653184 MDV= 402532985 LenX= 402532985 LenY= 402474944 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652630 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.30D-14 1.04D-09 XBig12= 4.26D+03 5.55D+01. AX will form 96 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.30D-14 1.04D-09 XBig12= 2.55D+03 1.50D+01. 93 vectors produced by pass 2 Test12= 1.30D-14 1.04D-09 XBig12= 1.18D+01 4.80D-01. 93 vectors produced by pass 3 Test12= 1.30D-14 1.04D-09 XBig12= 2.55D-02 2.61D-02. 89 vectors produced by pass 4 Test12= 1.30D-14 1.04D-09 XBig12= 7.94D-06 3.84D-04. 28 vectors produced by pass 5 Test12= 1.30D-14 1.04D-09 XBig12= 4.68D-10 1.88D-06. 2 vectors produced by pass 6 Test12= 1.30D-14 1.04D-09 XBig12= 5.72D-14 4.60D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 494 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 345.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 676.303 4.656 284.781 -0.113 -0.037 75.049 1422.486 42.886 666.107 -0.382 -0.186 110.376 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3224.900S 2018-03-20T10:48:56.000+01:00 -18.81374 -18.81034 -14.21862 -14.11644 -14.09273 -14.06135 -14.06074 -10.02858 -9.99038 -9.98781 -9.98373 -9.95840 -9.95147 -9.94950 -9.94807 -9.94340 -9.93883 -9.93876 -9.93651 -9.93247 -1.11811 -1.00895 -0.96821 -0.95673 -0.85085 -0.82385 -0.81262 -0.77981 -0.76359 -0.73983 -0.72056 -0.70917 -0.70299 -0.67836 -0.64387 -0.61604 -0.58880 -0.58130 -0.56884 -0.55257 -0.53222 -0.51257 -0.48718 -0.48447 -0.45765 -0.45426 -0.44854 -0.44477 -0.43249 -0.43052 -0.42810 -0.41604 -0.41273 -0.40533 -0.39636 -0.37011 -0.36101 -0.35679 -0.35448 -0.34915 -0.34055 -0.33133 -0.31518 -0.30215 -0.29234 -0.27929 -0.27271 -0.26757 -0.26740 -0.26653 -0.25799 -0.25675 -0.25317 -0.24016 -0.21452 -0.20008 -0.15677 -0.13737 -0.07690 -0.06566 -0.06356 -0.06288 -0.05797 -0.04648 -0.00676 0.03217 0.03766 0.04093 0.04548 0.04652 0.04762 0.05200 0.05362 0.07039 0.07848 0.08393 0.09205 0.09754 0.11897 0.12558 0.13235 0.13763 0.14360 0.14536 0.15399 0.15836 0.17028 0.17445 0.18864 0.19068 0.20624 0.20783 0.21597 0.24078 0.24380 0.25409 0.25837 0.26160 0.27173 0.27270 0.28263 0.29018 0.30023 0.30771 0.31146 0.31630 0.32055 0.32719 0.32761 0.32900 0.33195 0.34138 0.34229 0.35352 0.35376 0.35792 0.36417 0.36800 0.36919 0.37973 0.38281 0.38453 0.39112 0.39332 0.39458 0.39767 0.40102 0.40816 0.41075 0.42103 0.43964 0.44276 0.44683 0.45729 0.46069 0.46728 0.47147 0.47176 0.48435 0.48633 0.50862 0.51899 0.52278 0.53437 0.55282 0.57596 0.57999 0.58943 0.59281 0.59420 0.59729 0.61244 0.61872 0.62917 0.63675 0.63809 0.67735 0.69180 0.70155 0.70312 0.72088 0.73394 0.73683 0.75630 0.78747 0.81252 0.85501 0.87418 0.88343 0.89367 0.89752 0.92380 0.93548 0.93927 0.95382 0.97487 0.98284 0.98865 1.00517 1.02507 1.03185 1.07133 1.12208 1.15002 1.15254 1.20600 1.21910 1.24859 1.29531 1.30501 1.35045 1.38176 1.42256 1.43427 1.48961 1.51312 1.59483 1.72369 7.43464 7.44552 22.23608 22.25042 22.35342 22.48402 22.49748 22.53096 22.54110 22.58569 22.59990 22.65309 22.66315 22.73101 22.74260 31.29162 31.39686 31.43433 31.50667 31.56012 41.44687 41.53469 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br Br O O N N N N N C C C C C C C C C C C C C H H H H H H H H H 0.039218 0.035937 -0.157854 -0.283308 -0.391801 0.048958 -0.087226 -0.076875 0.051646 0.458945 -0.392343 -0.333501 -0.136798 -0.132403 -0.244580 0.146592 -0.260222 -0.326415 -0.149397 -0.156244 -0.224026 0.085550 0.249417 0.298063 0.256656 0.256592 0.353523 0.298348 0.261020 0.255585 0.256942 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 19 20 21 22 Br Br O O N N N N N C C C C C C C C C C C C C 0.039218 0.035937 -0.157854 -0.283308 -0.038278 0.048958 -0.087226 -0.076875 0.051646 0.458945 -0.142926 -0.035439 0.119858 0.124189 -0.244580 0.146592 0.038127 -0.065395 0.106188 0.100698 -0.224026 0.085550 0.00000 -9.74409496e-01 -9.46016333e-01 1.49638969e-03 6.76302980e+02 4.65561993e+00 2.84780981e+02 -1.12817553e-01 -3.72350023e-02 7.50487256e+01 -13.9349 -4.3899 -3.1060 -0.0005 0.0004 0.0006 1.5952 17.3881 29.9728 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.9116 17.3661 29.9697 35.9759 50.4991 68.7852 70.6315 112.4378 127.2418 149.7992 162.5106 169.0170 190.1315 229.3637 275.9074 280.4206 301.0982 340.8727 346.2314 361.0581 397.5443 408.2556 412.8193 442.6308 458.4134 480.0535 515.7499 534.3366 584.5693 608.3046 619.3946 623.2626 673.6910 692.2964 711.2687 722.7729 724.4775 799.2035 817.7487 832.9032 837.1496 845.2484 853.6845 897.2861 912.9694 957.1335 972.3903 985.8745 988.8108 990.0418 994.9444 1048.6502 1051.9691 1057.2948 1099.7917 1104.7986 1114.9608 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