Gaussian 09 GINC-KIMIK2160 CBGUSER 000151486 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 246.01649999999984 0 1 AuxInfo=1/0/N:6,7,13,14,11,12,5,9,10,8,1,4,2,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26BrO1ONCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;;s4;s5;s5;s2s4;s8;s3s9;s9;s10;s11;s12s13;s5;s4;s6;s6;s6;s7;s7;s7;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13608.inp" -scrdir="/scratch/" chk=000151486.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151486 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 11 11 12 12 13 13 14 3 8 10 5 8 16 6 7 15 17 18 19 20 21 22 9 10 11 12 13 23 14 24 14 25 26 1.8125 1.2282 1.363 1.4622 1.3768 1.0148 1.526 1.5254 1.0964 1.0947 1.0957 1.0955 1.0954 1.0948 1.0959 1.4858 1.38 1.3808 1.3948 1.3949 1.0854 1.3949 1.0868 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 5 5 8 4 4 4 6 6 7 5 5 5 17 17 18 5 5 5 20 20 21 2 2 4 8 8 10 3 3 9 9 9 13 10 10 14 11 11 14 12 12 13 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 8 16 16 6 7 15 7 15 15 17 18 19 18 19 19 20 21 22 21 22 22 4 9 9 10 11 11 9 12 12 13 23 23 14 24 24 14 25 25 13 26 26 112.831 121.8074 116.8244 120.9159 110.286 109.4445 108.3698 111.0474 108.8479 108.787 110.92 111.3299 110.6287 108.2209 108.1057 107.4996 110.9742 110.8826 111.2674 107.9335 107.4519 108.1833 125.5057 119.2362 115.248 119.8358 118.0476 122.1166 121.9142 119.1369 118.9489 118.9383 123.3303 117.6945 119.9995 120.4779 119.5225 119.9894 120.0424 119.9663 120.0074 119.9972 119.9953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 8 8 8 16 16 16 5 5 16 16 4 4 4 7 7 7 15 15 15 4 4 4 6 6 6 15 15 15 2 2 4 4 8 8 11 11 8 8 10 10 3 3 9 9 9 9 23 23 10 10 24 24 11 11 25 25 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 10 10 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 9 12 6 7 15 6 7 15 2 9 2 9 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 11 10 11 3 12 3 12 13 23 13 23 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 26 -89.9268 89.9968 -149.1336 88.418 -30.0781 38.5198 -83.9287 157.5753 -0.006 -178.8371 172.0313 -6.7999 178.6078 -60.8194 58.6477 -59.8909 60.6819 -179.851 59.8438 -179.5834 -60.1163 -59.3307 -179.2778 60.2645 178.6766 58.7295 -61.7282 58.9056 -61.0415 178.5008 -28.9949 151.0881 149.9147 -30.0023 0.0187 -179.9051 179.9322 0.0085 179.9074 -2.3533 -0.0076 177.7317 -179.92 0.2163 0.0059 -179.8579 -0.0076 179.4882 -177.8745 1.6213 -0.0208 -179.8575 179.8442 0.0075 0.0217 179.8584 -179.4744 0.3623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 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= 5778 NPrTT= 28995 LenC2= 5419 LenP2D= 18386. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 6.46D-04 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00409 0.00434 0.00554 0.01298 0.01635 0.01979 0.02063 0.02152 0.02179 0.02183 0.02203 0.02224 0.02465 0.03091 0.04019 0.04596 0.04812 0.05500 0.05599 0.05664 0.05722 0.05935 0.06138 0.08247 0.15033 0.15528 0.15875 0.15998 0.16001 0.16005 0.16013 0.16052 0.16078 0.16135 0.16169 0.17068 0.17899 0.20982 0.22022 0.22316 0.23416 0.24478 0.25380 0.26106 0.27141 0.29958 0.30169 0.34033 0.34141 0.34172 0.34218 0.34259 0.34298 0.34394 0.35132 0.35231 0.35271 0.35538 0.36026 0.37349 0.41371 0.42665 0.44775 0.45431 0.45598 0.47647 0.49721 0.50914 0.52407 0.73827 0.84119 RFO step: Lambda=-4.88125126D-08. 1 2 0.00117875 0.00000076 0.00000050 0.00000023 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 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 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 4.02381 2.41299 2.60830 2.79938 2.59468 1.94330 2.91221 2.92580 2.09086 2.08612 2.09197 2.08719 2.08438 2.08901 2.08940 2.87460 2.72156 2.67246 2.70011 2.66759 2.06981 2.65010 2.06906 2.68626 2.06983 2.06863 2.02079 2.12620 2.09615 2.06061 1.90408 1.93405 1.85857 1.96040 1.91967 1.88429 1.92034 1.93818 1.94163 1.87961 1.89150 1.89079 1.92361 1.92284 1.93335 1.89037 1.90166 1.89109 2.14429 2.09331 2.04555 2.20843 2.02288 2.05144 2.11459 2.05739 2.10819 2.12064 2.03697 2.12548 2.09849 2.05850 2.12617 2.10354 2.08816 2.09147 2.08325 2.09929 2.10062 -1.76861 1.45570 -2.72875 1.38732 -0.65761 0.43600 -1.73111 2.50714 -0.01204 3.13785 3.10685 -0.02645 3.10068 -1.10317 1.00429 -1.03100 1.04833 -3.12739 1.06812 -3.13573 -1.02826 -0.99520 -3.08030 1.11070 -3.12981 1.06828 -1.02391 1.03389 -1.05121 3.13979 3.03721 -0.13706 -0.11243 2.99648 0.09558 -3.13113 -3.01285 0.04362 3.13952 0.01254 -0.03169 3.12451 3.02026 -0.11388 -0.03893 3.11011 0.01472 -3.12036 3.14096 0.00588 0.02061 -3.12687 -3.12873 0.00698 -0.00851 3.13897 3.12655 -0.00915 0.00000 -0.00002 -0.00004 -0.00003 -0.00004 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00006 -0.00002 -0.00005 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00061 -0.00012 -0.00023 -0.00008 0.00006 0.00002 0.00003 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00008 0.00019 -0.00002 0.00007 -0.00003 -0.00002 -0.00008 0.00000 0.00006 -0.00001 0.00000 -0.00007 -0.00004 0.00017 -0.00010 0.00000 0.00005 0.00014 -0.00008 -0.00008 -0.00001 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00006 0.00001 -0.00001 -0.00004 -0.00002 0.00003 0.00002 0.00008 0.00004 -0.00012 0.00006 -0.00002 -0.00003 -0.00007 0.00011 -0.00005 0.00003 0.00007 -0.00010 0.00002 -0.00006 0.00004 0.00001 0.00005 -0.00006 0.00001 0.00005 -0.00006 -0.00025 -0.00015 -0.00059 -0.00052 -0.00062 -0.00177 -0.00170 -0.00179 -0.00036 -0.00028 0.00080 0.00088 -0.00018 -0.00021 -0.00017 -0.00017 -0.00020 -0.00017 -0.00030 -0.00032 -0.00029 0.00006 0.00007 0.00008 0.00008 0.00010 0.00010 0.00024 0.00026 0.00026 -0.00042 -0.00030 -0.00050 -0.00037 0.00038 0.00028 0.00025 0.00016 -0.00011 -0.00011 0.00001 0.00000 -0.00027 -0.00033 -0.00017 -0.00023 -0.00017 -0.00021 -0.00016 -0.00021 0.00001 -0.00006 0.00007 -0.00001 0.00015 0.00023 0.00020 0.00028 -0.00014 0.00004 -0.00003 -0.00004 -0.00010 -0.00006 0.00005 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00011 0.00007 -0.00003 -0.00012 0.00004 -0.00001 0.00005 0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00003 -0.00012 0.00009 0.00007 -0.00014 0.00005 -0.00003 0.00004 0.00002 -0.00006 0.00002 0.00003 0.00004 -0.00006 0.00004 0.00004 -0.00004 -0.00001 0.00000 -0.00003 0.00004 -0.00003 -0.00008 0.00011 -0.00009 0.00007 0.00003 -0.00006 0.00009 -0.00002 -0.00002 0.00010 -0.00008 0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00002 -0.00004 -0.00025 -0.00033 -0.00075 -0.00067 -0.00064 -0.00095 -0.00087 -0.00084 -0.00013 -0.00015 0.00006 0.00004 -0.00031 -0.00028 -0.00021 -0.00045 -0.00043 -0.00035 -0.00042 -0.00040 -0.00032 -0.00026 -0.00026 -0.00028 -0.00023 -0.00023 -0.00024 -0.00027 -0.00027 -0.00028 0.00016 0.00044 0.00018 0.00046 0.00013 0.00021 -0.00016 -0.00008 -0.00020 -0.00044 0.00005 -0.00019 0.00017 0.00015 0.00010 0.00008 -0.00004 -0.00003 0.00021 0.00022 -0.00009 0.00001 -0.00007 0.00003 0.00006 -0.00004 0.00005 -0.00005 0.00047 -0.00008 -0.00025 -0.00012 -0.00004 -0.00004 0.00008 0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00025 -0.00005 -0.00005 0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00008 -0.00001 0.00005 -0.00001 0.00007 -0.00009 0.00018 -0.00011 -0.00004 0.00001 -0.00006 -0.00003 0.00002 0.00005 -0.00006 0.00009 0.00005 -0.00005 -0.00005 -0.00001 0.00001 0.00006 0.00005 -0.00003 -0.00002 -0.00004 0.00005 0.00000 -0.00013 0.00020 -0.00007 0.00001 0.00017 -0.00017 0.00004 -0.00006 0.00002 0.00000 0.00008 -0.00008 0.00002 0.00008 -0.00010 -0.00051 -0.00048 -0.00134 -0.00119 -0.00126 -0.00272 -0.00256 -0.00263 -0.00049 -0.00043 0.00086 0.00092 -0.00049 -0.00049 -0.00038 -0.00063 -0.00063 -0.00052 -0.00072 -0.00072 -0.00061 -0.00020 -0.00019 -0.00020 -0.00015 -0.00013 -0.00014 -0.00003 -0.00001 -0.00002 -0.00026 0.00014 -0.00032 0.00009 0.00051 0.00049 0.00010 0.00008 -0.00031 -0.00055 0.00006 -0.00018 -0.00010 -0.00018 -0.00007 -0.00014 -0.00021 -0.00025 0.00005 0.00002 -0.00007 -0.00005 0.00000 0.00003 0.00021 0.00019 0.00025 0.00023 4.02428 2.41290 2.60804 2.79926 2.59464 1.94326 2.91229 2.92582 2.09088 2.08610 2.09194 2.08720 2.08437 2.08899 2.08938 2.87458 2.72181 2.67241 2.70005 2.66760 2.06978 2.65007 2.06906 2.68627 2.06983 2.06863 2.02071 2.12618 2.09620 2.06060 1.90415 1.93397 1.85875 1.96028 1.91962 1.88430 1.92028 1.93815 1.94165 1.87965 1.89144 1.89088 1.92366 1.92279 1.93330 1.89036 1.90167 1.89115 2.14434 2.09328 2.04554 2.20839 2.02293 2.05144 2.11445 2.05759 2.10812 2.12065 2.03714 2.12530 2.09853 2.05845 2.12619 2.10354 2.08824 2.09139 2.08328 2.09937 2.10052 -1.76912 1.45522 -2.73010 1.38613 -0.65887 0.43328 -1.73367 2.50451 -0.01253 3.13742 3.10771 -0.02553 3.10019 -1.10366 1.00391 -1.03162 1.04771 -3.12791 1.06741 -3.13645 -1.02888 -0.99540 -3.08048 1.11051 -3.12996 1.06814 -1.02405 1.03386 -1.05122 3.13977 3.03695 -0.13692 -0.11274 2.99657 0.09609 -3.13064 -3.01275 0.04370 3.13922 0.01199 -0.03163 3.12433 3.02015 -0.11406 -0.03901 3.10996 0.01451 -3.12061 3.14101 0.00590 0.02053 -3.12692 -3.12873 0.00700 -0.00830 3.13916 3.12681 -0.00892 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000013 0.004250 0.001179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.078261e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 11 11 12 12 13 13 14 3 8 10 5 8 16 6 7 15 17 18 19 20 21 22 9 10 11 12 13 23 14 24 14 25 26 2.1293 1.2769 1.3803 1.4814 1.373 1.0284 1.5411 1.5483 1.1064 1.1039 1.107 1.1045 1.103 1.1055 1.1057 1.5212 1.4402 1.4142 1.4288 1.4116 1.0953 1.4024 1.0949 1.4215 1.0953 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 1 5 5 8 4 4 4 6 6 7 5 5 5 17 17 18 5 5 5 20 20 21 2 2 4 8 8 10 3 3 9 9 9 13 10 10 14 11 11 14 12 12 13 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 8 16 16 6 7 15 7 15 15 17 18 19 18 19 19 20 21 22 21 22 22 4 9 9 10 11 11 9 12 12 13 23 23 14 24 24 14 25 25 13 26 26 115.7827 121.8221 120.1006 118.0645 109.0959 110.8131 106.488 112.3225 109.9889 107.962 110.0271 111.0498 111.2472 107.6935 108.3752 108.3341 110.2149 110.1705 110.7731 108.3104 108.9573 108.3517 122.8589 119.9378 117.2016 126.5337 115.9023 117.539 121.1571 117.8797 120.7905 121.5036 116.7101 121.7809 120.2344 117.9435 121.8206 120.524 119.6428 119.8321 119.3617 120.2807 120.3568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 8 8 8 16 16 16 5 5 16 16 4 4 4 7 7 7 15 15 15 4 4 4 6 6 6 15 15 15 2 2 4 4 8 8 11 11 8 8 10 10 3 3 9 9 9 9 23 23 10 10 24 24 11 11 25 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 10 10 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 9 12 6 7 15 6 7 15 2 9 2 9 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 11 10 11 3 12 3 12 13 23 13 23 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 -101.3337 83.4056 -156.3461 79.4877 -37.6786 24.9809 -99.1853 143.6485 -0.6897 179.7858 178.0092 -1.5153 177.6559 -63.2071 57.5416 -59.0719 60.0651 -179.1861 61.199 -179.664 -58.9152 -57.0207 -176.488 63.6387 -179.325 61.2078 -58.6656 59.2374 -60.2299 179.8968 174.0195 -7.8532 -6.4415 171.6858 5.4766 -179.4004 -172.6235 2.4995 179.8814 0.7183 -1.8156 179.0214 173.0481 -6.5251 -2.2308 178.1961 0.8431 -178.7836 179.9636 0.3369 1.1806 -179.1566 -179.2632 0.3997 -0.4877 179.8498 179.1383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.01649999999984 AuxInfo=1/0/N:6,7,13,14,11,12,5,9,10,8,1,4,2,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26BrO1ONCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;;s4;s5;s5;s2s4;s8;s3s9;s9;s10;s11;s12s13;s5;s4;s6;s6;s6;s7;s7;s7;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.510971 0.000000 1.812467 2.631843 0.000000 4.584748 2.316953 4.115622 0.000000 5.402429 2.871079 5.125221 1.462221 0.000000 6.822176 4.248021 6.486056 2.452389 1.526049 0.000000 5.132873 3.482488 5.371191 2.439280 1.525432 2.515521 0.000000 3.648114 1.228240 2.842817 1.376767 2.481067 3.697941 3.257567 0.000000 3.460371 2.344931 2.398107 2.418274 3.797919 4.809188 4.507121 1.485777 0.000000 2.657044 2.832429 1.362994 3.630260 4.905642 6.069904 5.380130 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6.159310 6.346180 7.280054 7.366564 2.532967 2.731715 1.790892 1.792937 0.000000 6.477603 2.784773 5.193850 2.731152 2.189510 3.518306 1.103006 2.979016 4.288263 5.223802 4.986878 6.520564 6.312394 6.983799 2.494070 3.507546 3.818159 3.836249 4.364688 0.000000 6.858370 4.109212 5.989623 3.448683 2.190774 2.829873 1.105454 4.190607 5.602255 6.346289 6.505245 7.734715 7.846465 8.392677 2.501167 4.087060 2.621678 3.204149 3.836254 1.790192 0.000000 5.994689 4.041868 4.789346 2.792816 2.198613 2.819144 1.105661 3.672948 4.783555 5.264751 5.801682 6.583220 6.999792 7.342757 3.091668 3.096508 3.154759 2.635653 3.838545 1.797632 1.792811 0.000000 5.948792 2.360305 4.589051 3.959761 4.988089 6.317956 5.384875 2.600462 2.142918 3.421077 1.095295 3.921171 2.195678 3.463124 4.857473 4.462115 7.128152 6.708713 6.403123 4.702409 6.286542 5.826180 0.000000 3.549681 5.882556 2.602595 5.087961 6.540913 6.958852 7.323399 4.809374 3.469309 2.169460 3.920336 1.094899 3.445281 2.187378 7.037487 4.460875 8.062181 6.735781 6.702136 7.299574 8.388988 7.137363 5.015075 0.000000 6.604449 4.811930 5.289087 5.869875 7.151984 8.302307 7.613028 4.661457 3.450222 3.914245 2.172981 3.429680 1.095308 2.183912 7.167620 6.015637 9.241424 8.516538 8.251996 6.997067 8.605703 7.843069 2.530315 4.355619 0.000000 5.689067 6.153273 4.572465 6.302207 7.765420 8.567178 8.392922 5.483680 3.967356 3.449719 3.451580 2.170967 2.189026 1.094673 8.036609 6.025876 9.630372 8.537005 8.384127 8.043631 9.470118 8.374380 4.371716 2.531696 2.519632 0.000000 0.5050722 0.4343977 0.2503547 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= 162 162 162 163 163 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 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 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 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 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 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 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 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= 5778 NPrTT= 28995 LenC2= 5403 LenP2D= 18259. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 6.91D-04 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -605.679096225042 -605.279129141846 0.399967083195 -605.642485916052 -0.363356774206 -605.801253335896 -0.158767419844 -605.982838690903 -0.181585355007 -606.004930918437 -0.022092227534 -606.011121323835 -0.006190405398 -606.011888033131 -0.000766709296 -606.011939294462 -0.000051261332 -606.011956984698 -0.000017690236 -606.011959472630 -0.000002487932 -606.011959697371 -0.000000224742 -606.011959713516 -0.000000016145 -606.011959718401 -0.000000004885 -606.011959718462 -0.000000000060 -606.011959718470 -0.000000000008 -606.011959718 16 5.953785041814e+02 -3.123649150277e+03 1.065065510879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=96173672. IVT= 103247 IEndB= 103247 NGot= 2818572288 MDV= 2724685682 LenX= 2724685682 LenY= 2724658016 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= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.14817685e-01 1.84371533e+00 -1.33622847e+00 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 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.015203126 -0.047786128 -0.061543064 0.026019960 -0.042096867 0.036762517 -0.015447741 0.005003030 0.063225051 0.007047404 0.002473543 0.005047266 0.006115231 -0.000533392 -0.002844263 -0.001377586 0.005160228 0.003915540 0.001871731 -0.008707090 -0.002808486 -0.014049778 0.025062042 -0.024042444 0.041288833 0.004342427 0.000446378 -0.023317268 0.015065498 -0.004193117 -0.014224770 0.022528507 -0.003756336 -0.016250690 -0.002055099 -0.000903513 -0.001690811 0.014696145 -0.002920440 -0.010957080 0.002437926 -0.000554698 -0.003520950 -0.002836016 0.005079064 -0.002893288 0.002315245 -0.003659374 0.005252983 -0.001785459 -0.000021460 0.000647493 0.002617979 -0.007790320 -0.000688259 0.004398363 0.005033791 -0.003304156 -0.004539919 0.001622811 0.006782188 -0.002245787 0.000304824 0.000050063 0.003864118 -0.006134354 0.006996619 0.000669404 0.002362095 -0.002460675 -0.006081327 -0.000180607 -0.001216865 0.006270797 -0.001528709 -0.005875712 0.001761831 -0.000918153 0.063225051 0.016179763 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -606.059979585770 -606.060035088815 -0.000055503045 -606.060013370431 0.000021718384 -606.060035666350 -0.000022295919 -606.060036868674 -0.000001202323 -606.060036908401 -0.000000039727 -606.060036913785 -0.000000005384 -606.060036914653 -0.000000000869 -606.060036914746 -0.000000000093 -606.060036914775 -0.000000000029 -606.060036915 10 5.942317168121e+02 -3.089903273791e+03 1.048752301259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=96173672. IVT= 103247 IEndB= 103247 NGot= 2818572288 MDV= 2724685682 LenX= 2724685682 LenY= 2724658016 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= 13695 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 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 -18.836854 -18.732241 -14.022068 -10.006044 -9.998455 -9.953461 -9.946372 -9.943865 -9.943492 -9.940993 -9.934460 -9.890449 -9.881917 -0.972198 -0.944385 -0.842955 -0.805840 -0.728695 -0.723626 -0.702804 -0.687875 -0.620886 -0.599426 -0.568874 -0.550548 -0.528298 -0.495741 -0.463116 -0.453099 -0.435818 -0.422663 -0.409620 -0.404240 -0.397471 -0.376506 -0.362569 -0.354736 -0.349755 -0.341477 -0.339996 -0.335507 -0.325812 -0.305846 -0.299250 -0.286397 -0.259599 -0.256543 -0.254559 -0.238146 -0.215931 -0.207371 -0.188779 -0.086972 -0.061791 -0.000669 0.036783 0.046734 0.049162 0.074917 0.090912 0.097985 0.107020 0.116831 0.118577 0.124587 0.127671 0.135220 0.150176 0.154936 0.159681 0.166417 0.177290 0.178870 0.189432 0.194901 0.214238 0.217843 0.225138 0.239776 0.248627 0.257781 0.264096 0.270456 0.283603 0.293025 0.297196 0.311745 0.317478 0.328499 0.336110 0.338929 0.347272 0.349136 0.357981 0.363344 0.368796 0.374476 0.377280 0.387699 0.402626 0.414587 0.430385 0.440402 0.450364 0.455756 0.465524 0.472581 0.481889 0.500668 0.521917 0.537139 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0.03056 0.00233 -0.03111 0.06670 -0.03860 -0.01207 -0.04538 -0.00842 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.22555 0.76547 1.35360 1.19528 1.00667 0.56424 0.46069 0.34083 0.03304 0.02282 0.01890 1.13251 0.85920 0.97046 0.86508 1.27487 1.06134 1.04033 0.43411 0.37143 0.28341 1.13273 0.85893 0.97946 0.93386 1.28647 1.00393 1.00037 0.43297 0.40266 0.33403 1.15920 0.83104 0.82741 0.73432 0.96732 1.09968 1.03477 0.12484 0.38169 0.23865 1.17438 0.81421 0.73631 0.53283 0.74377 0.93977 0.89637 0.02781 0.13404 0.01699 1.17424 0.81432 0.72349 0.71006 0.91514 0.92370 0.87407 0.21478 0.21916 0.14250 1.17426 0.81433 0.72702 0.68320 0.91875 0.88180 0.90522 0.21053 0.16262 0.19524 1.17449 0.81401 0.78645 0.23345 0.89169 0.77937 0.83069 0.07878 0.14394 0.08882 1.17441 0.81376 0.75776 0.50936 0.91356 0.76892 0.89791 -0.03247 0.16187 -0.09962 1.17445 0.81384 0.77210 0.36773 0.89670 0.81479 0.81442 0.00019 0.12702 0.07784 1.17440 0.81399 0.75688 0.57247 0.92153 0.75679 0.92892 0.00763 0.20439 0.17776 1.17442 0.81401 0.76085 0.54018 0.90751 0.76434 0.92857 0.03226 0.21671 0.12870 1.17445 0.81410 0.76125 0.54770 0.93180 0.75198 0.90358 0.03252 0.20889 0.08890 1.17443 0.81414 0.75911 0.52496 0.94959 0.76621 0.88688 0.14129 0.19500 -0.00949 0.51278 0.24459 0.47819 0.16122 0.50957 0.26945 0.50939 0.28008 0.50942 0.25029 0.50898 0.23479 0.50985 0.28014 0.50969 0.28692 0.50497 0.20170 0.50889 0.22679 0.51377 0.24258 0.51351 0.24155 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 O O N C C C C C C C C C C H H H H H H H H H H H H 0.012911 -0.292754 -0.365408 -0.398929 -0.016482 -0.711450 -0.672969 0.178303 0.134534 0.140922 -0.314760 -0.267545 -0.215162 -0.202121 0.242626 0.360592 0.220987 0.210538 0.240289 0.256235 0.210006 0.203389 0.293328 0.264325 0.243649 0.244944 0.00000 -9.28017991e-01 -2.35885295e-01 -3.84678382e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3588 -0.5996 -0.0978 2.4358 -72.5461 -95.5072 -98.7180 -6.5364 -6.3046 -2.0317 16.3777 -6.5834 -9.7942 -6.5364 -6.3046 -2.0317 -90.6983 -158.8376 177.6138 -27.0631 -39.3772 48.9099 -36.7983 -45.4039 52.5185 -14.4966 -2640.9549 -543.8157 -1899.2223 147.6260 33.0924 201.4203 61.4898 1.6761 26.0289 -601.0800 -799.5104 -391.3996 39.8103 -17.1747 46.4245 0 -606.0600369 9.056E-9 2.8E-5 12.1763883,-4.8946161,-7.2817722,-4.8596438,-4.6873072,-1.5104837 C01 [X(C10H12Br1N1O2)] -0.928018 -0.2358853 -0.0384678 @ -0.000010703 -0.000007752 -0.000007501 -0.000011264 0.000006705 -0.000023821 0.000010191 0.000005692 0.000066030 -0.000010031 -0.000036714 0.000035295 -0.000037467 0.000035972 -0.000016048 0.000011987 -0.000030199 -0.000022317 -0.000006161 -0.000016697 0.000006165 0.000004823 -0.000026869 -0.000016173 0.000054238 0.000017034 0.000090028 -0.000088499 -0.000030603 -0.000134112 0.000040976 0.000013844 -0.000030647 0.000051673 0.000007041 0.000021843 -0.000008113 0.000010783 0.000001238 0.000004901 0.000010472 0.000005401 0.000006631 -0.000007100 -0.000007977 0.000010878 0.000034193 0.000008224 -0.000005714 -0.000001982 -0.000000653 0.000000740 -0.000007993 0.000009861 0.000003012 -0.000008846 -0.000000481 0.000002768 -0.000002353 0.000000848 -0.000005822 0.000000992 -0.000001529 -0.000007862 0.000004355 0.000009781 -0.000014375 0.000004985 -0.000000929 0.000003029 0.000003415 0.000003018 -0.000002606 0.000006863 -0.000005226 0.000002771 0.000014762 0.000009682 246.01649999999984 AuxInfo=1/0/N:6,7,13,14,11,12,5,9,10,8,1,4,2,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26BrO1ONCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;;s4;s5;s5;s2s4;s8;s3s9;s9;s10;s11;s12s13;s5;s4;s6;s6;s6;s7;s7;s7;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000151486 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.01649999999984 0 1 AuxInfo=1/0/N:6,7,13,14,11,12,5,9,10,8,1,4,2,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26BrO1ONCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;;s4;s5;s5;s2s4;s8;s3s9;s9;s10;s11;s12s13;s5;s4;s6;s6;s6;s7;s7;s7;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11956.inp" -scrdir="/scratch/" chk=000151486-Freq.chk nprocshared=8 mem=21GB #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 000151486 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000174 0.000051 0.083430 0.020920 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.140390e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 840.8592054185 165 379 165 51 51 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 0 246.01649999999984 AuxInfo=1/0/N:6,7,13,14,11,12,5,9,10,8,1,4,2,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26BrO1ONCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;;s4;s5;s5;s2s4;s8;s3s9;s9;s10;s11;s12s13;s5;s4;s6;s6;s6;s7;s7;s7;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.435204 0.000000 2.129308 4.330550 0.000000 3.775916 2.327710 2.768694 0.000000 4.779719 2.853067 4.112606 1.481370 0.000000 4.511868 4.288921 4.386292 2.462329 1.541074 0.000000 6.035236 3.331737 4.978721 2.494291 1.548268 2.566035 0.000000 4.282084 1.276897 3.062288 1.373044 2.494932 3.733066 3.229890 0.000000 3.928842 2.425523 2.456862 2.471588 3.865276 4.883388 4.571127 1.521174 0.000000 2.999287 3.768989 1.380251 3.009808 4.488505 5.140329 5.288114 2.645076 1.440187 0.000000 5.131353 2.785876 3.713641 3.719959 4.979581 6.152698 5.511887 2.488662 1.414205 2.440795 0.000000 3.682819 4.916594 2.406467 4.434782 5.915019 6.540550 6.660713 3.933165 2.494489 1.428835 2.826114 0.000000 5.554236 4.195479 4.194134 4.928361 6.279206 7.347635 6.820320 3.814010 2.465573 2.818960 1.411631 2.437669 0.000000 4.950383 5.090673 3.690788 5.223406 6.680231 7.519731 7.321792 4.389747 2.872725 2.454823 2.460028 1.402372 1.421509 0.000000 5.240335 2.554507 4.764218 2.085432 1.106438 2.182853 2.162846 2.621965 4.091680 4.928708 5.026363 6.323030 6.384444 6.945606 0.000000 3.020115 3.228025 1.943878 1.028352 2.186312 2.611474 3.128179 2.066719 2.590968 2.592707 3.979606 3.988446 4.987241 4.996987 2.962913 0.000000 5.529627 4.943562 5.488898 3.422681 2.181466 1.103929 2.808219 4.602581 5.868538 6.219599 7.074423 7.628261 8.324308 8.571962 2.528951 3.689395 0.000000 4.395050 4.874785 4.137248 2.756017 2.196798 1.107021 2.833090 4.124502 5.077433 5.097019 6.416175 6.442042 7.513133 7.529267 3.108875 2.547122 1.785214 0.000000 3.864817 4.509518 4.226612 2.712532 2.197381 1.104496 3.529493 3.878886 4.870420 5.002881 6.159309 6.346180 7.280054 7.366564 2.532967 2.731715 1.790893 1.792937 0.000000 6.477602 2.784773 5.193850 2.731152 2.189510 3.518306 1.103006 2.979016 4.288262 5.223801 4.986878 6.520564 6.312393 6.983799 2.494070 3.507546 3.818159 3.836250 4.364688 0.000000 6.858370 4.109213 5.989623 3.448684 2.190775 2.829874 1.105454 4.190608 5.602255 6.346290 6.505246 7.734716 7.846465 8.392678 2.501167 4.087060 2.621678 3.204150 3.836255 1.790193 0.000000 5.994688 4.041868 4.789346 2.792816 2.198612 2.819143 1.105661 3.672948 4.783555 5.264751 5.801682 6.583220 6.999791 7.342757 3.091668 3.096508 3.154759 2.635653 3.838545 1.797632 1.792811 0.000000 5.948791 2.360305 4.589051 3.959761 4.988090 6.317956 5.384876 2.600461 2.142918 3.421077 1.095295 3.921172 2.195678 3.463125 4.857474 4.462115 7.128153 6.708713 6.403123 4.702409 6.286543 5.826180 0.000000 3.549681 5.882556 2.602594 5.087961 6.540913 6.958852 7.323399 4.809374 3.469308 2.169460 3.920337 1.094899 3.445282 2.187378 7.037487 4.460875 8.062181 6.735781 6.702136 7.299574 8.388988 7.137362 5.015076 0.000000 6.604449 4.811929 5.289086 5.869875 7.151984 8.302306 7.613028 4.661456 3.450221 3.914245 2.172981 3.429680 1.095308 2.183912 7.167621 6.015637 9.241424 8.516538 8.251996 6.997066 8.605704 7.843068 2.530315 4.355619 0.000000 5.689067 6.153273 4.572464 6.302207 7.765420 8.567178 8.392923 5.483680 3.967356 3.449719 3.451581 2.170967 2.189027 1.094672 8.036609 6.025876 9.630372 8.537005 8.384127 8.043631 9.470119 8.374380 4.371717 2.531696 2.519632 0.000000 C10H12BrNO2 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 0 246.01649999999984 AuxInfo=1/0/N:6,7,13,14,11,12,5,9,10,8,1,4,2,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26BrO1ONCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;;s4;s5;s5;s2s4;s8;s3s9;s9;s10;s11;s12s13;s5;s4;s6;s6;s6;s7;s7;s7;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5050722 0.4343977 0.2503547 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= 5778 NPrTT= 28995 LenC2= 5403 LenP2D= 18259. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 6.91D-04 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -605.734392798675 -605.775660722752 -0.041267924078 -605.381998691818 0.393662030935 -604.430038619148 0.951960072670 -605.988026768105 -1.557988148958 -605.990931432511 -0.002904664406 -606.052691614655 -0.061760182144 -606.058556523909 -0.005864909253 -606.059493784210 -0.000937260301 -606.059904651070 -0.000410866860 -606.059943614218 -0.000038963148 -606.059958125417 -0.000014511199 -606.059970768224 -0.000012642807 -606.059972250998 -0.000001482774 -606.059972390870 -0.000000139871 -606.059972430466 -0.000000039596 -606.059972432494 -0.000000002028 -606.059972432660 -0.000000000166 -606.059972432652 0.000000000008 -606.059972433 19 5.942317033975e+02 -3.089903159173e+03 1.048752277924e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=96173284. IVT= 102859 IEndB= 102859 NGot= 2818572288 MDV= 2724686070 LenX= 2724686070 LenY= 2724658404 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= 13695 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= 2818571859 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=96078297. 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= 13695 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. 79 vectors produced by pass 0 Test12= 7.18D-15 1.23D-09 XBig12= 1.86D+03 2.97D+01. AX will form 79 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.18D-15 1.23D-09 XBig12= 4.17D+02 3.37D+00. 78 vectors produced by pass 2 Test12= 7.18D-15 1.23D-09 XBig12= 1.36D+00 1.52D-01. 78 vectors produced by pass 3 Test12= 7.18D-15 1.23D-09 XBig12= 5.62D-04 2.86D-03. 53 vectors produced by pass 4 Test12= 7.18D-15 1.23D-09 XBig12= 1.17D-07 3.90D-05. 4 vectors produced by pass 5 Test12= 7.18D-15 1.23D-09 XBig12= 1.69D-11 3.93D-07. 2 vectors produced by pass 6 Test12= 7.18D-15 1.23D-09 XBig12= 1.78D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 372 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.602 -28.617 212.504 6.547 1.435 81.934 339.651 -130.766 675.239 29.426 -0.677 162.935 (Enter /mnt/data/applications/G09/g09/l716.exe) PT952.300S Sat Sep 2 17:37:06 2017 -18.83685 -18.73224 -14.02207 -10.00605 -9.99845 -9.95346 -9.94637 -9.94387 -9.94349 -9.94099 -9.93446 -9.89045 -9.88192 -0.97220 -0.94438 -0.84295 -0.80584 -0.72870 -0.72363 -0.70280 -0.68788 -0.62089 -0.59943 -0.56887 -0.55055 -0.52830 -0.49574 -0.46312 -0.45310 -0.43582 -0.42266 -0.40962 -0.40424 -0.39747 -0.37651 -0.36257 -0.35474 -0.34976 -0.34148 -0.34000 -0.33551 -0.32581 -0.30585 -0.29925 -0.28639 -0.25960 -0.25655 -0.25456 -0.23814 -0.21593 -0.20737 -0.18878 -0.08697 -0.06179 -0.00067 0.03681 0.04682 0.04920 0.07493 0.09091 0.09799 0.10702 0.11684 0.11857 0.12459 0.12768 0.13523 0.15019 0.15493 0.15969 0.16643 0.17730 0.17887 0.18943 0.19490 0.21423 0.21783 0.22514 0.23976 0.24860 0.25774 0.26410 0.27045 0.28361 0.29302 0.29719 0.31172 0.31747 0.32850 0.33612 0.33894 0.34728 0.34912 0.35797 0.36333 0.36884 0.37445 0.37725 0.38774 0.40259 0.41459 0.43039 0.44036 0.45036 0.45574 0.46551 0.47256 0.48194 0.50067 0.52190 0.53713 0.57292 0.58392 0.59174 0.59324 0.62111 0.63139 0.64707 0.68176 0.72237 0.74230 0.78416 0.78783 0.82704 0.86088 0.86663 0.87723 0.91287 0.92667 0.94542 0.96390 0.97118 0.97921 1.02053 1.04271 1.05068 1.07949 1.10877 1.11442 1.12487 1.13120 1.16703 1.18208 1.19286 1.26384 1.28550 1.29655 1.43531 1.46950 1.64794 1.72226 5.30818 22.25183 22.48139 22.51154 22.54003 22.57746 22.62907 22.63475 22.63856 22.64851 22.74029 31.51748 41.48636 41.57074 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 O O N C C C C C C C C C C H H H H H H H H H H H H 0.012940 -0.292735 -0.365452 -0.399064 -0.016360 -0.711435 -0.673006 0.178384 0.134321 0.141021 -0.314751 -0.267370 -0.215176 -0.202141 0.242585 0.360593 0.220987 0.210527 0.240280 0.256241 0.210004 0.203389 0.293323 0.264279 0.243663 0.244955 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 Br O O N C C C C C C C C C C 0.012940 -0.292735 -0.365452 -0.038470 0.226224 -0.039640 -0.003373 0.178384 0.134321 0.141021 -0.021428 -0.003092 0.028487 0.042814 0.00000 8.72041866e-01 -6.21145670e-02 3.92140895e-01 1.85602371e+02 -2.86171485e+01 2.12503511e+02 6.54685846e+00 1.43506007e+00 8.19343808e+01 -13.9374 -6.0779 0.0003 0.0003 0.0006 4.9269 19.1201 39.0013 51.0841 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 14.6146 38.8989 51.0812 83.4012 91.9043 108.0404 139.6489 207.7395 211.9258 237.5397 256.0144 280.5496 331.9353 367.9515 387.1097 398.0714 431.5589 478.8324 515.8330 531.9947 562.8681 629.7892 667.6433 714.8260 766.9354 784.6569 800.6101 834.7037 858.6971 897.4633 920.6097 939.8274 954.6852 980.2824 1009.5747 1025.7135 1075.9265 1127.2694 1138.9771 1149.8262 1165.8142 1178.0173 1183.1477 1236.3963 1269.5297 1307.2883 1351.4328 1374.4644 1376.9770 1391.8492 1414.3036 1445.4084 1460.5857 1468.2084 1473.6820 1487.6993 1495.3816 1536.6018 1567.6293 1591.9856 2978.8750 2983.2843 3015.1563 3072.6385 3082.6188 3092.6969 3099.6983 3141.0889 3152.0714 3162.4103 3176.1206 3431.6688 3.0711 8.8415 4.7116 6.3791 4.5368 4.0416 5.1012 1.1105 4.5602 1.9310 1.6834 3.7303 8.2912 3.9073 5.8041 2.9497 3.1784 3.4527 5.1824 4.7094 4.9232 6.3203 3.5199 1.1053 3.3719 2.1817 3.1101 3.4581 3.5686 1.4922 1.2224 1.6455 1.8322 1.3711 1.3719 2.1515 3.1260 2.0327 2.1307 2.1047 1.7176 1.6943 2.0759 1.6672 1.9511 1.6103 1.2361 1.2073 7.1305 1.2290 2.1276 2.5781 1.0822 1.0454 1.1342 1.0507 1.7084 5.6388 6.7082 6.0735 1.0368 1.0360 1.0844 1.0990 1.0993 1.0998 1.1002 1.0864 1.0898 1.0949 1.1008 1.0798 0.0004 0.0079 0.0072 0.0261 0.0226 0.0278 0.0586 0.0282 0.1207 0.0642 0.0650 0.1730 0.5382 0.3117 0.5125 0.2754 0.3488 0.4664 0.8125 0.7853 0.9190 1.4770 0.9244 0.3328 1.1685 0.7914 1.1746 1.4195 1.5503 0.7081 0.6104 0.8563 0.9839 0.7763 0.8239 1.3337 2.1321 1.5219 1.6286 1.6395 1.3754 1.3853 1.7121 1.5016 1.8528 1.6214 1.3301 1.3438 7.9657 1.4028 2.5074 3.1735 1.3603 1.3277 1.4512 1.3701 2.2508 7.8444 9.7127 9.0692 5.4207 5.4324 5.8086 6.1134 6.1550 6.1979 6.2280 6.3153 6.3794 6.4512 6.5424 7.4923 0.9926 0.5016 4.6880 2.4516 1.7983 3.2081 7.7907 1.9155 21.0568 9.4168 4.5861 9.0911 35.1972 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