Gaussian 09 GINC-KIMIK2025 CBGUSER 000239979 EM64L-G09RevD.01 2-Feb-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 280.05589999999984 0 1 AuxInfo=1/0/N:16,17,14,15,12,13,10,9,11,8,5,6,7,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.1/rA:28BrO1N2N2C3C3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s3s5;s3s4;s7;s4s5;s1s6;s2s5;s8;s8;s12;s13;s11;s14s15;s9;s10;s10;s12;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17656.inp" -scrdir="/scratch/" chk=000239979.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239979 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 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 4 5 5 5 6 7 8 8 9 10 10 11 12 12 13 13 14 14 15 15 16 16 16 17 10 11 6 7 7 9 6 9 11 10 8 12 13 18 19 20 16 14 21 15 22 17 23 17 24 25 26 27 28 1.9603 1.2155 1.3624 1.3753 1.3849 1.3487 1.4118 1.4129 1.4838 1.4875 1.4754 1.4079 1.4081 1.0993 1.1094 1.1094 1.4991 1.3958 1.0937 1.3961 1.0958 1.3992 1.0889 1.3987 1.0891 1.098 1.098 1.1033 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 6 6 9 3 3 5 3 3 4 7 7 12 4 4 5 1 1 1 6 6 19 2 2 5 8 8 14 8 8 15 12 12 17 13 13 17 11 11 11 25 25 26 14 14 15 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 7 9 9 11 11 5 10 10 4 8 8 12 13 13 5 18 18 6 19 20 19 20 20 5 16 16 14 21 21 15 22 22 17 23 23 17 24 24 25 26 27 26 27 27 15 28 28 117.9161 118.2011 115.9529 120.3936 123.6535 122.5476 112.0216 125.4307 122.7183 118.6508 118.6309 120.415 119.9511 119.6339 122.664 115.9081 121.4279 105.0604 109.7673 109.7674 112.9148 112.9118 106.427 120.7069 121.4362 117.8569 119.983 119.9501 120.0669 119.9632 119.8635 120.1732 120.167 119.825 120.0081 120.1773 119.7761 120.0466 112.2352 112.2449 110.5621 108.0251 106.7316 106.7341 120.0756 119.9502 119.9742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 9 9 7 7 9 9 11 11 6 6 11 11 6 6 9 9 3 3 3 5 5 5 3 3 4 4 7 7 13 13 7 7 12 12 2 2 2 5 5 5 8 8 21 21 8 8 22 22 12 12 23 23 13 13 24 24 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 7 7 7 7 9 9 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 5 10 4 8 3 8 5 18 3 10 3 10 4 18 4 18 2 16 2 16 1 19 20 1 19 20 12 13 12 13 14 21 14 21 15 22 15 22 25 26 27 25 26 27 17 23 17 23 17 24 17 24 15 28 15 28 14 28 14 28 0.0012 -179.9984 -0.0003 -179.9996 -0.0006 179.9988 0.0005 179.9995 -0.0013 179.9982 179.998 -0.0024 0.0005 -179.9985 -179.9989 0.0021 0.0094 -179.9875 -179.9913 0.0118 -0.0015 -119.6042 119.5996 179.9989 60.3963 -60.4 -179.9959 0.0042 0.0047 -179.9952 179.9999 -0.0001 -0.0001 179.9999 -179.9999 0.0 0.0002 -179.9999 -119.0096 119.0945 0.0377 60.9873 -60.9086 -179.9655 0.0 -180.0 -180.0 0.0 -0.0001 179.9999 180.0 0.0 0.0 179.9998 -180.0 -0.0002 0.0001 -179.9998 180.0 0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 168 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 28 28 28 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= 7626 NPrTT= 38878 LenC2= 6879 LenP2D= 22911. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 7.94D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00778 0.00905 0.00975 0.01091 0.01509 0.01603 0.01659 0.01716 0.01934 0.02000 0.02014 0.02056 0.02070 0.02077 0.02100 0.02103 0.02114 0.02123 0.02126 0.02133 0.03441 0.06762 0.06923 0.07269 0.07534 0.14316 0.15625 0.15929 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16023 0.16138 0.16363 0.21875 0.22000 0.22069 0.23381 0.23503 0.24476 0.24828 0.25000 0.25000 0.25024 0.25055 0.29681 0.31944 0.32569 0.32664 0.33161 0.33418 0.33746 0.33923 0.34011 0.34163 0.34388 0.34853 0.34915 0.34936 0.35113 0.37844 0.41117 0.41611 0.41657 0.44077 0.44761 0.45438 0.45908 0.46794 0.47908 0.48729 0.49205 0.54237 0.55450 0.84225 RFO step: Lambda=-7.57191024D-07. 1 2 3 0.00147301 0.00000257 0.00000000 0.00000134 0.00000116 0.00000116 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 3.81004 2.40163 2.55839 2.59868 2.60720 2.55962 2.73066 2.69032 2.81928 2.86624 2.79109 2.68857 2.68945 2.06962 2.07877 2.07887 2.88275 2.66159 2.06708 2.66172 2.06798 2.67667 2.06991 2.67627 2.06966 2.08943 2.08946 2.07885 2.07091 2.08581 2.02625 2.01750 2.15298 2.11271 2.10180 2.07256 2.10882 2.16641 2.05280 2.06397 2.09886 2.09531 2.08902 2.16860 2.01453 2.10006 1.99489 1.84657 1.84699 1.94709 1.94676 1.87341 2.11047 2.09344 2.07928 2.09491 2.06923 2.11905 2.09386 2.06703 2.12229 2.09661 2.09274 2.09384 2.09750 2.09150 2.09418 1.94339 1.94423 1.89286 1.87777 1.90252 1.90241 2.09447 2.09428 2.09443 -0.00042 3.14131 0.00074 3.14070 -0.00082 -3.14077 0.00061 3.14144 0.00022 -3.14151 -3.14157 -0.00012 -0.00034 -3.14113 3.14145 0.00066 0.00418 -3.13531 -3.13762 0.00607 -0.00621 -2.10018 2.08806 3.13552 1.04155 -1.05340 3.13961 -0.00167 -0.00352 3.13839 -3.14109 -0.00005 0.00019 3.14123 3.14110 -0.00039 -0.00018 3.14152 -2.09209 2.09486 0.00119 1.04742 -1.04881 3.14071 -0.00008 3.14153 -3.14110 0.00051 0.00005 3.14148 3.14154 -0.00022 -0.00005 -3.14151 3.14153 0.00006 0.00006 3.14152 -3.14137 0.00010 -0.00002 -0.00024 0.00010 0.00003 -0.00008 -0.00002 0.00003 -0.00001 0.00020 0.00006 -0.00002 0.00006 0.00007 -0.00001 -0.00002 -0.00001 0.00005 0.00013 0.00000 0.00014 -0.00001 0.00011 0.00003 0.00012 0.00003 0.00006 0.00007 0.00004 0.00003 -0.00007 0.00005 -0.00002 -0.00004 0.00006 0.00003 -0.00015 0.00012 0.00002 -0.00004 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00002 0.00000 0.00002 0.00003 0.00014 -0.00016 0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00006 0.00010 0.00004 -0.00005 -0.00006 -0.00008 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00004 0.00005 0.00004 -0.00004 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00004 -0.00004 -0.00004 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00004 -0.00003 0.00004 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00043 -0.00003 0.00021 -0.00012 0.00007 -0.00001 -0.00012 0.00007 0.00052 0.00011 0.00009 0.00004 0.00005 -0.00001 0.00003 0.00002 0.00012 0.00008 0.00000 0.00007 -0.00001 0.00008 0.00004 0.00010 0.00004 0.00005 0.00006 0.00006 0.00004 -0.00008 -0.00008 0.00005 -0.00001 -0.00004 -0.00001 0.00011 -0.00009 0.00013 -0.00001 -0.00012 -0.00001 0.00003 -0.00002 0.00000 0.00011 -0.00011 0.00061 0.00007 0.00010 -0.00027 -0.00026 -0.00027 -0.00004 0.00039 -0.00037 0.00003 0.00000 -0.00003 0.00002 0.00002 -0.00004 0.00000 -0.00004 0.00003 0.00001 -0.00004 0.00003 -0.00008 -0.00007 0.00000 0.00010 0.00002 0.00003 -0.00004 0.00001 0.00002 0.00011 -0.00002 -0.00015 0.00022 0.00015 -0.00022 -0.00012 0.00007 -0.00009 0.00005 -0.00016 -0.00002 0.00009 -0.00011 0.00016 -0.00004 0.00026 -0.00057 0.00018 -0.00064 0.00043 0.00009 0.00080 0.00029 -0.00004 0.00066 -0.00006 -0.00007 0.00028 0.00027 -0.00002 -0.00003 -0.00002 -0.00002 0.00002 -0.00002 0.00001 -0.00003 -0.00034 -0.00036 -0.00036 0.00048 0.00045 0.00046 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00004 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00027 -0.00035 0.00003 0.00018 -0.00022 -0.00005 0.00008 -0.00010 0.00008 0.00013 -0.00015 0.00004 0.00007 -0.00003 -0.00006 -0.00002 -0.00002 0.00015 -0.00001 0.00018 -0.00002 0.00012 0.00002 0.00010 0.00002 0.00010 0.00010 0.00006 0.00004 -0.00014 0.00025 -0.00007 -0.00025 0.00032 0.00014 -0.00064 0.00049 -0.00009 -0.00009 0.00020 -0.00003 0.00001 0.00002 -0.00009 0.00001 0.00008 -0.00059 -0.00015 -0.00025 0.00036 0.00022 0.00042 0.00013 0.00014 -0.00027 0.00001 0.00019 -0.00020 0.00001 0.00016 -0.00017 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00055 0.00060 0.00020 -0.00026 -0.00053 -0.00061 0.00000 -0.00002 0.00002 0.00070 0.00043 -0.00197 0.00252 0.00210 -0.00242 -0.00104 -0.00034 0.00026 0.00053 0.00007 0.00034 -0.00006 -0.00080 0.00011 -0.00062 0.00127 0.00051 0.00108 0.00032 -0.00135 -0.00100 -0.00194 -0.00162 -0.00127 -0.00220 -0.00214 -0.00213 0.00208 0.00209 -0.00019 0.00000 -0.00020 -0.00001 0.00023 0.00007 0.00025 0.00009 -0.00052 -0.00097 -0.00071 0.00023 -0.00022 0.00004 0.00007 0.00007 -0.00012 -0.00012 -0.00016 -0.00014 0.00000 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00006 0.00001 0.00004 -0.00016 -0.00039 0.00025 0.00006 -0.00015 -0.00007 -0.00004 -0.00003 0.00059 0.00024 -0.00006 0.00008 0.00011 -0.00004 -0.00003 -0.00001 0.00010 0.00024 -0.00001 0.00025 -0.00003 0.00020 0.00006 0.00020 0.00005 0.00015 0.00016 0.00012 0.00007 -0.00022 0.00017 -0.00002 -0.00026 0.00028 0.00013 -0.00053 0.00040 0.00003 -0.00010 0.00007 -0.00004 0.00005 -0.00001 -0.00009 0.00012 -0.00003 0.00002 -0.00007 -0.00016 0.00008 -0.00003 0.00015 0.00009 0.00054 -0.00063 0.00004 0.00019 -0.00022 0.00003 0.00018 -0.00021 -0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00004 0.00047 0.00053 0.00020 -0.00016 -0.00051 -0.00058 -0.00003 -0.00001 0.00004 0.00081 0.00041 -0.00212 0.00273 0.00225 -0.00264 -0.00116 -0.00026 0.00017 0.00058 -0.00008 0.00033 0.00003 -0.00091 0.00027 -0.00066 0.00153 -0.00005 0.00126 -0.00032 -0.00092 -0.00091 -0.00114 -0.00133 -0.00131 -0.00154 -0.00220 -0.00219 0.00236 0.00237 -0.00021 -0.00003 -0.00022 -0.00003 0.00025 0.00005 0.00026 0.00006 -0.00086 -0.00133 -0.00107 0.00070 0.00023 0.00050 0.00008 0.00008 -0.00011 -0.00011 -0.00016 -0.00015 0.00004 0.00005 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00005 0.00002 0.00004 3.80988 2.40124 2.55863 2.59874 2.60705 2.55955 2.73063 2.69029 2.81987 2.86649 2.79103 2.68865 2.68957 2.06958 2.07873 2.07886 2.88285 2.66183 2.06707 2.66197 2.06795 2.67687 2.06997 2.67647 2.06972 2.08959 2.08961 2.07897 2.07099 2.08558 2.02642 2.01748 2.15272 2.11299 2.10193 2.07203 2.10923 2.16644 2.05270 2.06404 2.09882 2.09535 2.08901 2.16852 2.01465 2.10002 1.99491 1.84650 1.84683 1.94718 1.94673 1.87357 2.11056 2.09398 2.07864 2.09495 2.06941 2.11883 2.09389 2.06721 2.12209 2.09660 2.09273 2.09386 2.09749 2.09147 2.09422 1.94386 1.94476 1.89307 1.87760 1.90201 1.90183 2.09444 2.09427 2.09447 0.00040 -3.14147 -0.00138 -3.13975 0.00143 3.13978 -0.00055 3.14118 0.00039 -3.14092 3.14153 0.00021 -0.00031 3.14115 -3.14146 0.00000 0.00571 -3.13536 -3.13636 0.00575 -0.00713 -2.10108 2.08693 3.13419 1.04024 -1.05494 3.13740 -0.00386 -0.00116 3.14076 -3.14129 -0.00007 -0.00003 3.14120 3.14135 -0.00033 0.00008 3.14158 -2.09295 2.09353 0.00012 1.04813 -1.04858 3.14120 0.00000 -3.14157 -3.14121 0.00040 -0.00011 3.14132 3.14158 -0.00018 -0.00003 -3.14152 3.14155 0.00006 0.00008 3.14157 -3.14135 0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000238 0.000052 0.007932 0.001473 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.152289e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 4 5 5 5 6 7 8 8 9 10 10 11 12 12 13 13 14 14 15 15 16 16 16 17 10 11 6 7 7 9 6 9 11 10 8 12 13 18 19 20 16 14 21 15 22 17 23 17 24 25 26 27 28 2.0162 1.2709 1.3538 1.3752 1.3797 1.3545 1.445 1.4237 1.4919 1.5168 1.477 1.4227 1.4232 1.0952 1.1 1.1001 1.5255 1.4085 1.0939 1.4085 1.0943 1.4164 1.0953 1.4162 1.0952 1.1057 1.1057 1.1001 1.0959 -DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 6 7 6 6 9 3 3 5 3 3 4 7 7 12 4 4 5 1 1 1 6 6 19 2 2 5 8 8 14 8 8 15 12 12 17 13 13 17 11 11 11 25 25 26 14 14 15 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 7 9 9 11 11 5 10 10 4 8 8 12 13 13 5 18 18 6 19 20 19 20 20 5 16 16 14 21 21 15 22 22 17 23 23 17 24 24 25 26 27 26 27 27 15 28 28 119.5078 116.0956 115.5944 123.3565 121.0491 120.424 118.7492 120.8268 124.1263 117.6168 118.2568 120.2558 120.0523 119.6919 124.2518 115.4238 120.3243 114.2987 105.8007 105.8247 111.5603 111.5414 107.3386 120.9211 119.9451 119.1337 120.0295 118.5581 121.4125 119.9693 118.4323 121.5984 120.1269 119.9052 119.9679 120.1781 119.834 119.9878 111.3479 111.3964 108.4531 107.5882 109.0064 109.0001 120.0044 119.9934 120.0022 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 7 7 6 6 9 9 7 7 9 9 11 11 6 6 11 11 6 6 9 9 3 3 3 5 5 5 3 3 4 4 7 7 13 13 7 7 12 12 2 2 2 5 5 5 8 8 21 21 8 8 22 22 12 12 23 23 13 13 24 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 7 7 7 7 9 9 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 5 10 4 8 3 8 5 18 3 10 3 10 4 18 4 18 2 16 2 16 1 19 20 1 19 20 12 13 12 13 14 21 14 21 15 22 15 22 25 26 27 25 26 27 17 23 17 23 17 24 17 24 15 28 15 28 14 28 14 -0.0238 -180.0163 0.0425 -180.0511 -0.0468 180.0474 0.0351 179.9913 0.0127 -179.995 180.0011 -0.0067 -0.0193 180.0265 -180.008 0.0378 0.2397 -179.6401 -179.7726 0.3477 -0.3557 -120.3312 119.6372 179.6519 59.6764 -60.3552 179.8863 -0.0956 -0.2017 179.8165 -179.971 -0.0027 0.0109 179.9792 179.9718 -0.0222 -0.0101 179.9959 -119.8681 120.0265 0.0683 60.0129 -60.0925 179.9493 -0.0046 -180.0034 -179.9719 0.0292 0.003 179.9934 179.9967 -0.0128 -0.0026 -179.9952 179.9962 0.0036 0.0034 179.996 -179.987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.05589999999984 AuxInfo=1/0/N:16,17,14,15,12,13,10,9,11,8,5,6,7,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.1/rA:28BrO1N2N2C3C3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s3s5;s3s4;s7;s4s5;s1s6;s2s5;s8;s8;s12;s13;s11;s14s15;s9;s10;s10;s12;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.644187 0.000000 2.585660 4.186155 0.000000 4.993515 4.772223 2.422445 0.000000 4.145823 2.349671 2.432843 2.423278 0.000000 2.751542 2.824031 1.362380 2.761925 1.411772 0.000000 3.906425 4.964199 1.375263 1.384909 2.765896 2.345594 0.000000 4.531102 6.411977 2.452342 2.460286 4.241307 3.693815 1.475417 0.000000 5.061155 3.642968 2.765773 1.348680 1.412937 2.394873 2.345684 3.690106 0.000000 1.960308 2.687436 2.364030 4.242867 2.576972 1.487544 3.647502 4.810888 3.811736 0.000000 4.920080 1.215468 3.778917 3.794649 1.483804 2.512855 4.249308 5.724704 2.553766 3.025599 0.000000 5.937028 7.398777 3.737610 2.851760 5.098202 4.847627 2.502418 1.407856 4.200410 6.095161 6.555832 0.000000 4.108517 7.023529 2.837864 3.742925 5.095095 4.200213 2.496827 1.408118 4.841996 4.960237 6.537546 2.434194 0.000000 6.791668 8.733348 4.880153 4.247519 6.460933 6.094979 3.780604 2.427822 5.596145 7.237239 7.929118 1.395783 2.801680 0.000000 5.276169 8.419453 4.233985 4.888334 6.458770 5.596317 3.777142 2.428108 6.090731 6.315598 7.914360 2.801566 1.396130 2.423963 0.000000 6.396801 2.371737 4.987742 4.319193 2.554906 3.856011 5.144371 6.583566 2.971018 4.522432 1.499061 7.170768 7.584987 8.566549 8.915005 0.000000 6.515014 9.184869 5.079966 5.091550 7.043809 6.408760 4.277914 2.802505 6.406763 7.332557 8.527138 2.422580 2.422522 1.399222 1.398664 9.349965 0.000000 6.128097 4.029110 3.864021 2.079169 2.196499 3.413702 3.323948 4.538992 1.099288 4.752772 2.824084 4.788738 5.789662 6.163407 6.966683 2.643711 7.126589 0.000000 2.558249 2.491901 3.133851 4.817984 2.949984 2.174562 4.342942 5.528853 4.246167 1.109414 3.053544 6.780091 5.693963 7.934601 7.033513 4.497262 8.045559 5.086508 0.000000 2.558267 2.491889 3.133810 4.817922 2.949971 2.174543 4.342883 5.528792 4.246124 1.109438 3.053588 6.779999 5.693942 7.934512 7.033485 4.497405 8.045498 5.086463 1.777018 0.000000 6.512048 7.259922 4.085209 2.498290 4.911041 4.971120 2.720277 2.171565 3.783239 6.352106 6.290554 1.093702 3.426224 2.161956 3.895268 6.688278 3.414000 4.147392 6.990705 6.990592 0.000000 3.115680 6.560924 2.480355 4.085650 4.903396 3.777895 2.710292 2.172579 4.962130 4.242878 6.254493 3.427526 1.095766 3.897446 2.165114 7.455232 3.416485 6.002239 4.973665 4.973688 4.332043 0.000000 7.857400 9.540089 5.847422 4.885240 7.220944 6.999089 4.655701 3.414360 6.216104 8.211453 8.658301 2.155396 3.890578 1.088900 3.410468 9.155639 2.160442 6.632696 8.892951 8.892847 2.485308 4.986343 0.000000 5.405107 9.023822 4.869969 5.854129 7.216990 6.214083 4.650352 3.414567 6.993655 6.723931 8.633702 3.890672 2.155358 3.411012 1.089108 9.728628 2.160522 7.920801 7.422578 7.422574 4.984374 2.487745 4.309974 0.000000 6.813753 3.102530 5.208152 4.240482 2.874329 4.208684 5.191963 6.570078 2.962634 5.021239 2.167625 7.032381 7.649029 8.414258 8.934200 1.098034 9.272907 2.443770 4.892671 5.205652 6.470391 7.612410 8.936220 9.792046 0.000000 6.813955 3.103060 5.207813 4.239434 2.873909 4.208547 5.191253 6.569321 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-22.8560 -48.4947 23.5287 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 0 280.05589999999984 AuxInfo=1/0/N:16,17,14,15,12,13,10,9,11,8,5,6,7,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.1/rA:28BrO1N2N2C3C3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s3s5;s3s4;s7;s4s5;s1s6;s2s5;s8;s8;s12;s13;s11;s14s15;s9;s10;s10;s12;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.683340 0.000000 3.067374 4.291815 0.000000 5.454833 4.857746 2.433796 0.000000 4.359532 2.406136 2.429455 2.456033 0.000000 2.980316 2.941803 1.353840 2.816238 1.445005 0.000000 4.418110 5.047224 1.375161 1.379670 2.763348 2.357526 0.000000 5.086271 6.497031 2.440407 2.452427 4.240218 3.690455 1.476981 0.000000 5.383833 3.691316 2.748071 1.354494 1.423655 2.427393 2.319948 3.673057 0.000000 2.016187 2.718487 2.471584 4.332654 2.575817 1.516751 3.742320 4.908225 3.839231 0.000000 5.048629 1.270887 3.812220 3.805788 1.491898 2.585444 4.254707 5.731681 2.538405 3.043092 0.000000 6.505793 7.490280 3.742476 2.847046 5.117199 4.870296 2.514599 1.422729 4.201042 6.204777 6.567375 0.000000 4.658117 7.118499 2.827201 3.751052 5.093669 4.180388 2.512434 1.423198 4.832274 5.058642 6.558297 2.460810 0.000000 7.375914 8.838666 4.892657 4.255462 6.489858 6.120685 3.804348 2.452251 5.609297 7.359174 7.953933 1.408453 2.832595 0.000000 5.817065 8.526762 4.235703 4.904368 6.471212 5.588889 3.802592 2.451972 6.094789 6.425401 7.946339 2.831576 1.408521 2.453206 0.000000 6.567259 2.424410 5.029565 4.321408 2.601708 3.952756 5.148041 6.585889 2.971015 4.567017 1.525486 7.167593 7.607404 8.575984 8.945600 0.000000 7.085531 9.299736 5.092637 5.109282 7.071498 6.423453 4.308372 2.831392 6.422304 7.456546 8.563056 2.447990 2.448494 1.416435 1.416221 9.376978 0.000000 6.416934 4.030499 3.842636 2.075528 2.191047 3.438091 3.298049 4.525970 1.095195 4.753931 2.766184 4.794068 5.784322 6.183683 6.977010 2.587273 7.149804 0.000000 2.546157 2.469408 3.209051 4.853914 2.896200 2.176438 4.395925 5.595799 4.215799 1.100037 3.016723 6.852160 5.781193 8.026368 7.136697 4.483440 8.152758 5.022783 0.000000 2.546542 2.477666 3.204915 4.853425 2.900428 2.176243 4.392900 5.590503 4.218325 1.100090 3.025560 6.848343 5.772842 8.021299 7.127901 4.495519 8.145525 5.026556 1.772446 0.000000 7.040826 7.319789 4.071328 2.470342 4.913804 4.983988 2.708223 2.169930 3.769344 6.432403 6.272927 1.093850 3.442811 2.187737 3.925173 6.652906 3.448632 4.141385 7.023703 7.022120 0.000000 3.641816 6.632275 2.445635 4.072029 4.867948 3.719180 2.702438 2.169357 4.921184 4.317156 6.253539 3.442284 1.094328 3.926614 2.190146 7.460376 3.450594 5.962927 5.049780 5.039728 4.329510 0.000000 8.447926 9.648359 5.867440 4.899372 7.260535 7.037343 4.685315 3.445055 6.240542 8.338835 8.686263 2.172982 3.927937 1.095348 3.445359 9.163722 2.180839 6.666081 8.985892 8.981677 2.524717 5.021955 0.000000 5.907366 9.136678 4.877459 5.876988 7.230548 6.203024 4.682422 3.444413 7.001024 6.834267 8.673500 3.926791 2.172171 3.445408 1.095219 9.769792 2.180754 7.933694 7.537925 7.527671 5.020385 2.526831 4.349827 0.000000 6.999570 3.157300 5.220999 4.214752 2.909063 4.284278 5.165689 6.540412 2.948313 5.054974 2.185786 6.995608 7.639595 8.388942 8.931306 1.105681 9.265033 2.383185 4.868829 5.195111 6.404029 7.586752 8.909795 9.799657 0.000000 7.009901 3.158705 5.224859 4.213056 2.910373 4.288652 5.167265 6.541653 2.945504 5.061458 2.186402 6.995659 7.641765 8.389117 8.933278 1.105693 9.266128 2.374464 5.188770 4.886924 6.403176 7.589696 8.909299 9.802100 1.784356 0.000000 7.073337 2.508746 5.913690 5.404841 3.502424 4.727369 6.165156 7.621316 4.050915 5.059301 2.144680 8.251824 8.583430 9.660161 9.943963 1.100079 10.429675 3.678930 4.837144 4.850195 7.752129 8.359150 10.260930 10.730451 1.795818 1.795757 0.000000 7.995435 10.388686 6.162114 6.179363 8.167354 7.500863 5.404250 3.927271 7.502811 8.491134 9.658931 3.439843 3.440248 2.181552 2.181455 10.463076 1.095879 8.202492 9.185730 9.178066 4.356340 4.358581 2.511407 2.511606 10.335014 10.336064 11.519669 0.000000 0.4315158 0.2410731 0.1549692 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7626 NPrTT= 38878 LenC2= 6866 LenP2D= 22790. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 8.40D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 186 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -698.903598194482 -698.896871358120 0.006726836363 -699.086208492264 -0.189337134144 -699.110443889621 -0.024235397357 -699.155866606525 -0.045422716903 -699.157517629889 -0.001651023365 -699.157727813774 -0.000210183885 -699.157777112064 -0.000049298290 -699.157783548779 -0.000006436715 -699.157783997369 -0.000000448590 -699.157784038238 -0.000000040869 -699.157784044191 -0.000000005953 -699.157784044444 -0.000000000253 -699.157784044494 -0.000000000049 -699.157784044504 -0.000000000010 -699.157784044508 -0.000000000004 -699.157784045 16 6.876541976562e+02 -3.753382566856e+03 1.301086424249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=179030545. IVT= 132669 IEndB= 132669 NGot= 939524096 MDV= 764144147 LenX= 764144147 LenY= 764106457 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.61582072e-01 -1.50777989e+00 -9.86741658e-02 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 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.004652273 0.044146091 0.002950131 0.047146547 0.062601354 0.006578021 -0.008745343 -0.033178564 -0.002579416 -0.011452404 -0.005408758 -0.000998723 0.003580530 -0.003218683 0.000012333 -0.017891511 0.004830284 -0.000807013 0.010744176 -0.005946420 0.000322658 0.013801087 -0.001931230 0.000726169 -0.003884797 -0.003812535 -0.000448286 0.019705651 0.002863053 0.001396547 -0.039169469 -0.052556521 -0.005490751 0.002366604 -0.012740798 -0.000582918 0.005760149 0.012637233 0.001088066 -0.004134861 -0.008584991 -0.000753391 -0.001585479 0.009819950 0.000462128 0.014777201 -0.013541065 0.000113970 -0.012358066 0.001279655 -0.000691208 -0.000634751 0.002550071 0.000113035 -0.004789521 0.000692298 0.003304486 -0.004389257 0.001087789 -0.003753096 0.002643781 0.001172335 0.000206930 0.001591111 -0.002192463 -0.000065524 -0.002618697 -0.003510257 -0.000361446 -0.001606180 0.003822878 0.000131108 -0.003987874 -0.002372350 -0.003708361 -0.004377821 -0.002739026 0.002897904 -0.000918374 0.003699029 0.000160656 -0.004224704 0.000531642 -0.000224007 0.062601354 0.013937757 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -699.180682774410 -699.180859734047 -0.000176959637 -699.180853566162 0.000006167885 -699.180862211220 -0.000008645058 -699.180862437082 -0.000000225861 -699.180862563637 -0.000000126556 -699.180862569612 -0.000000005974 -699.180862569924 -0.000000000313 -699.180862569951 -0.000000000027 -699.180862569965 -0.000000000014 -699.180862570 10 6.869461112179e+02 -3.723107094103e+03 1.286312774646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=179030545. IVT= 132669 IEndB= 132669 NGot= 939524096 MDV= 764144147 LenX= 764144147 LenY= 764106457 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 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 -18.777357 -14.028566 -14.025314 -10.017164 -10.000510 -9.995508 -9.978246 -9.957676 -9.955242 -9.929185 -9.921655 -9.918831 -9.917341 -9.916394 -9.916228 -9.914425 -0.971768 -0.934418 -0.845140 -0.793946 -0.768106 -0.742957 -0.708025 -0.688182 -0.684882 -0.653725 -0.628052 -0.588802 -0.554141 -0.547173 -0.528806 -0.494920 -0.486286 -0.453973 -0.438582 -0.435913 -0.411201 -0.410155 -0.409527 -0.393086 -0.391869 -0.386746 -0.383101 -0.380596 -0.365832 -0.344510 -0.341729 -0.333564 -0.319679 -0.308964 -0.303692 -0.286175 -0.274407 -0.239582 -0.237321 -0.235690 -0.230193 -0.221707 -0.213055 -0.130452 -0.095291 -0.069206 -0.048984 -0.045006 -0.014071 0.041870 0.046737 0.054818 0.059404 0.072066 0.097780 0.102533 0.108022 0.113060 0.115119 0.119894 0.129071 0.135065 0.148909 0.154076 0.158504 0.166002 0.184978 0.186434 0.191748 0.200210 0.203594 0.211368 0.219359 0.226991 0.240994 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15.953633 15.956406 15.952993 15.953312 15.956103 15.954477 15.955450 15.954338 15.955546 15.954111 2.600634 1.819458 2.060104 1.524274 1.582932 0.971726 1.561027 1.497165 1.603853 1.419587 1.705486 1.509938 1.531861 1.566934 1.659668 1.508627 1.215688 1.272678 1.469023 0.996469 1.036192 1.420203 1.416325 1.103779 1.436497 1.619965 1.509329 1.243695 1.425088 1.248089 1.137394 1.284809 1.460101 1.365174 1.460568 1.347844 1.990448 1.038424 1.082178 0.824377 1.297694 2.204047 1.825512 1.733201 1.730000 1.799875 1.405950 1.416670 1.682258 0.474654 0.829945 0.334020 1.327287 1.184949 1.257252 1.015634 1.853188 1.586127 1.165751 1.244469 1.116724 1.198199 1.270654 1.124428 1.372707 1.440361 1.577016 1.360236 1.871879 1.769132 1.576142 1.404061 1.256549 1.170298 1.264885 1.677046 1.293743 1.442204 1.432547 1.234606 1.195147 1.835116 2.133758 1.462669 1.377034 2.045679 1.323270 1.434132 1.910823 2.154628 1.363600 1.401053 1.716242 2.017673 2.032096 1.703716 1.549590 2.103235 2.062332 1.471157 1.944108 2.599628 2.086397 2.052580 2.430352 1.850135 1.389237 1.214149 1.628332 1.498678 2.872330 2.076127 1.460417 2.111097 2.141473 2.999885 2.597459 2.413707 2.101314 2.657683 2.530730 2.150023 2.053804 2.313560 2.570306 2.155904 2.514527 2.553531 2.232596 2.348406 2.450316 2.311575 2.943591 2.924548 2.873517 2.865364 2.784332 2.915396 2.926940 2.767424 2.951652 2.520589 2.654580 2.934666 3.023923 2.822782 2.606270 2.838535 2.623368 2.843207 2.617549 2.910314 2.729587 2.788321 2.748416 2.787186 3.803650 2.991840 4.199225 5.133574 3.257154 57.409465 57.416318 57.410147 57.409040 57.405810 57.406484 57.399239 57.389995 57.386919 57.387766 57.397441 57.390484 57.380659 80.071684 80.067436 105.843660 6.869461112179D+02 PT1620.800S Fri Feb 2 11:42:35 2018 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 Br O N N C C C C C C C C C C C C C H H H H H H H H H H H 0.024564 -0.188606 -0.080186 -0.010312 0.140894 0.282866 -0.161574 0.324767 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0.28542 0.31380 0.31737 0.32511 0.32610 0.33295 0.34472 0.34824 0.35185 0.35920 0.35953 0.36604 0.37037 0.38335 0.38433 0.38865 0.39644 0.39769 0.40241 0.40976 0.41718 0.43679 0.45187 0.46104 0.46217 0.46723 0.47078 0.48471 0.48877 0.51093 0.51131 0.51907 0.55455 0.55727 0.57599 0.58968 0.59031 0.61930 0.63006 0.64622 0.65511 0.66110 0.69365 0.69775 0.72737 0.74866 0.75038 0.77122 0.81776 0.83796 0.86223 0.89379 0.91468 0.91927 0.94061 0.95247 0.96837 0.98249 0.99173 1.03607 1.04506 1.05063 1.05850 1.09535 1.10897 1.11674 1.12631 1.16224 1.19548 1.21963 1.27907 1.29127 1.31522 1.36439 1.43038 1.48866 1.52116 1.66977 6.98617 22.28415 22.35808 22.49147 22.53746 22.54697 22.55778 22.59043 22.59899 22.61504 22.66945 22.67836 22.68851 22.76977 31.50565 31.56255 41.52606 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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0.08495 0.96569 -0.08731 -0.72823 0.14617 -0.01108 0.29308 -0.18450 -0.00413 0.09235 0.41682 0.00299 -0.00218 0.00027 0.12174 -0.00454 0.29856 0.26635 -0.03142 0.91463 -0.01206 0.89129 -1.34660 2.70396 0.65843 0.27446 -0.19455 -0.64447 -1.78398 0.42302 -0.19558 0.00316 0.19302 0.05592 -0.86480 -0.02115 0.49752 -0.24252 -0.07364 -0.66988 -0.05426 0.62017 -0.44531 0.46483 0.46264 0.06927 -0.55472 0.00885 -0.16661 0.05808 -0.10176 -0.04493 0.00466 -0.46055 -2.71833 -1.26050 0.87422 1.39605 2.52028 -0.54776 -0.93620 0.18977 -0.97218 -1.91442 0.11343 0.00793 -0.02872 -0.05120 0.03100 0.10299 0.01745 -0.00911 0.00352 -0.05708 -0.02203 -0.00729 -0.04144 0.00430 0.07485 -0.02278 -0.00879 0.00026 0.00123 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21341 0.77071 1.25273 1.03232 1.36269 0.45153 0.28885 0.56590 0.02972 0.02093 0.02685 1.13255 0.85913 0.97616 0.87952 1.23581 1.17392 0.95061 0.35802 0.29944 0.36102 1.15974 0.83021 0.88898 0.75123 0.96986 1.12407 0.83894 -0.03728 0.21684 0.27826 1.15978 0.83020 0.89037 0.75477 1.01019 1.07493 0.83648 0.01906 0.14362 0.28394 1.17433 0.81394 0.75115 0.45307 0.90457 0.90431 0.80818 -0.06593 -0.13774 0.24372 1.17448 0.81382 0.77458 0.36048 0.88601 0.92505 0.71917 0.01797 -0.07530 0.17486 1.17448 0.81388 0.78326 0.39151 0.94185 0.84969 0.73830 -0.01267 0.25105 0.21245 1.17435 0.81383 0.75514 0.46868 0.89102 0.93147 0.78748 -0.08708 -0.26056 0.22452 1.17444 0.81395 0.76860 0.54943 0.88454 0.97221 0.71899 0.11931 0.18047 0.20968 1.17441 0.81402 0.72327 0.90159 0.88088 0.75221 0.97893 0.17165 0.09664 0.27899 1.17465 0.81378 0.79238 0.35497 0.89262 0.89323 0.66640 0.08328 0.01267 0.17287 1.17440 0.81399 0.75588 0.56141 0.92558 0.94874 0.73013 0.03250 0.18177 0.22130 1.17440 0.81395 0.75685 0.57403 0.93859 0.93946 0.72487 0.04730 0.15072 0.21452 1.17441 0.81413 0.75454 0.52881 0.92468 0.92846 0.75435 0.03261 0.06871 0.24591 1.17441 0.81412 0.75474 0.52995 0.91927 0.93593 0.75235 -0.00796 0.11344 0.24402 1.17419 0.81426 0.72586 0.72545 0.93933 0.87816 0.92343 0.24967 0.15482 0.20004 1.17445 0.81413 0.76021 0.52956 0.94298 0.91375 0.73318 0.14818 -0.02833 0.23628 0.51699 0.21990 0.50224 0.19063 0.50224 0.19066 0.51115 0.21152 0.50872 0.20125 0.51552 0.25319 0.51530 0.25030 0.50397 0.25284 0.50401 0.25313 0.50496 0.22695 0.51540 0.25183 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 Br O N N C C C C C C C C C C C C C H H H H H H H H H H H -0.015654 -0.226191 -0.020851 -0.003353 0.150416 0.228879 -0.143792 0.301153 -0.391603 -0.772585 0.143139 -0.345695 -0.334690 -0.226612 -0.230275 -0.785213 -0.224382 0.263106 0.307122 0.307097 0.277329 0.290035 0.231296 0.234405 0.243184 0.242862 0.268098 0.232775 0.00000 -3.27931249e-01 -1.55550556e+00 -1.09868244e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8335 -3.9537 -0.2793 4.0502 -97.6813 -108.2629 -110.4325 -12.5063 -0.0788 -1.0383 7.7776 -2.8040 -4.9736 -12.5063 -0.0788 -1.0383 -148.6064 -143.4656 -42.2232 -14.9218 -70.6336 -25.7752 9.1274 -37.7232 -17.1099 -4.9261 -5155.6728 -2313.1281 -174.9236 -188.2065 -166.2652 -143.2508 -85.5255 -167.3246 -76.7982 -1140.2537 -977.2994 -421.6004 -27.4749 -52.8741 -9.1021 0 -699.1808626 5.757E-9 1.029E-4 5.7824914,-2.0847258,-3.6977656,-9.2981202,-0.0585563,-0.7719207 C01 [X(C13H11Br1N2O1)] -0.3279312 -1.5555056 -0.1098682 @ -0.000000272 -0.000019797 -0.000006676 -0.000187386 -0.000158974 0.000052642 -0.000105955 0.000165824 -0.000068564 0.000015788 0.000120047 -0.000094452 -0.000212483 -0.000141425 -0.000012165 0.000129056 -0.000153058 0.000020532 -0.000009069 -0.000176300 0.000224636 0.000080571 0.000014173 -0.000051398 -0.000048454 -0.000025848 0.000054218 0.000037021 0.000085242 -0.000035087 0.000503404 0.000338976 -0.000123188 0.000133877 -0.000040260 -0.000007392 0.000136893 0.000031666 -0.000007039 -0.000067411 -0.000086023 -0.000002680 -0.000059589 0.000094592 0.000006176 -0.000214178 0.000113648 0.000042044 -0.000085125 0.000007818 -0.000004911 0.000013176 0.000020280 -0.000011361 -0.000024432 0.000007881 0.000009753 -0.000043065 0.000020587 0.000013957 -0.000025468 -0.000012479 0.000000898 -0.000030403 0.000003289 -0.000004066 -0.000014039 -0.000028376 -0.000002632 -0.000007150 0.000021920 0.000000476 0.000030835 -0.000064218 -0.000040330 0.000043083 -0.000088081 0.000045221 0.000044347 -0.000046668 0.000006632 -0.000033572 -0.000004435 -0.000005244 280.05589999999984 AuxInfo=1/0/N:16,17,14,15,12,13,10,9,11,8,5,6,7,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.1/rA:28BrO1N2N2C3C3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s3s5;s3s4;s7;s4s5;s1s6;s2s5;s8;s8;s12;s13;s11;s14s15;s9;s10;s10;s12;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000239979 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H11BrN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.05589999999984 0 1 AuxInfo=1/0/N:16,17,14,15,12,13,10,9,11,8,5,6,7,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.1/rA:28BrO1N2N2C3C3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s3s5;s3s4;s7;s4s5;s1s6;s2s5;s8;s8;s12;s13;s11;s14s15;s9;s10;s10;s12;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20722.inp" -scrdir="/scratch/" chk=000239979-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000239979 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 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000545 0.000121 0.033881 0.006407 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.418492e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1050.6673383298 193 447 193 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 280.05589999999984 AuxInfo=1/0/N:16,17,14,15,12,13,10,9,11,8,5,6,7,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.1/rA:28BrO1N2N2C3C3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s3s5;s3s4;s7;s4s5;s1s6;s2s5;s8;s8;s12;s13;s11;s14s15;s9;s10;s10;s12;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.683340 0.000000 3.067374 4.291815 0.000000 5.454833 4.857746 2.433795 0.000000 4.359533 2.406137 2.429455 2.456032 0.000000 2.980317 2.941803 1.353840 2.816237 1.445005 0.000000 4.418110 5.047224 1.375161 1.379669 2.763348 2.357526 0.000000 5.086271 6.497031 2.440407 2.452427 4.240218 3.690456 1.476981 0.000000 5.383834 3.691316 2.748071 1.354494 1.423655 2.427392 2.319948 3.673057 0.000000 2.016188 2.718486 2.471584 4.332653 2.575817 1.516751 3.742320 4.908225 3.839230 0.000000 5.048629 1.270888 3.812220 3.805787 1.491897 2.585443 4.254707 5.731681 2.538404 3.043092 0.000000 6.505793 7.490280 3.742476 2.847046 5.117199 4.870295 2.514599 1.422729 4.201042 6.204776 6.567374 0.000000 4.658118 7.118499 2.827201 3.751051 5.093669 4.180388 2.512434 1.423198 4.832273 5.058642 6.558296 2.460810 0.000000 7.375915 8.838667 4.892657 4.255463 6.489858 6.120685 3.804349 2.452251 5.609298 7.359175 7.953933 1.408454 2.832595 0.000000 5.817065 8.526762 4.235704 4.904368 6.471212 5.588890 3.802593 2.451972 6.094789 6.425401 7.946339 2.831576 1.408521 2.453206 0.000000 6.567260 2.424411 5.029565 4.321408 2.601708 3.952756 5.148041 6.585889 2.971015 4.567017 1.525486 7.167593 7.607404 8.575985 8.945600 0.000000 7.085532 9.299737 5.092638 5.109282 7.071498 6.423453 4.308372 2.831392 6.422304 7.456546 8.563056 2.447991 2.448494 1.416435 1.416221 9.376979 0.000000 6.416934 4.030499 3.842635 2.075528 2.191046 3.438091 3.298049 4.525970 1.095194 4.753931 2.766183 4.794068 5.784322 6.183683 6.977010 2.587274 7.149805 0.000000 2.546157 2.469407 3.209051 4.853914 2.896200 2.176438 4.395925 5.595799 4.215799 1.100036 3.016723 6.852159 5.781193 8.026368 7.136697 4.483440 8.152759 5.022782 0.000000 2.546543 2.477666 3.204915 4.853423 2.900428 2.176243 4.392899 5.590502 4.218324 1.100089 3.025559 6.848342 5.772842 8.021299 7.127901 4.495519 8.145525 5.026555 1.772446 0.000000 7.040826 7.319789 4.071328 2.470342 4.913804 4.983988 2.708223 2.169930 3.769343 6.432402 6.272926 1.093851 3.442811 2.187738 3.925174 6.652906 3.448633 4.141385 7.023703 7.022119 0.000000 3.641816 6.632275 2.445635 4.072029 4.867949 3.719181 2.702438 2.169358 4.921184 4.317156 6.253539 3.442284 1.094329 3.926615 2.190146 7.460377 3.450594 5.962927 5.049780 5.039728 4.329511 0.000000 8.447927 9.648360 5.867440 4.899373 7.260535 7.037343 4.685315 3.445055 6.240542 8.338835 8.686263 2.172983 3.927937 1.095347 3.445358 9.163722 2.180839 6.666082 8.985892 8.981677 2.524718 5.021956 0.000000 5.907365 9.136677 4.877459 5.876988 7.230548 6.203024 4.682422 3.444413 7.001024 6.834267 8.673499 3.926791 2.172171 3.445408 1.095219 9.769792 2.180754 7.933694 7.537925 7.527670 5.020386 2.526830 4.349827 0.000000 6.999570 3.157300 5.220998 4.214752 2.909062 4.284278 5.165688 6.540412 2.948313 5.054973 2.185786 6.995608 7.639594 8.388942 8.931305 1.105681 9.265034 2.383184 4.868829 5.195110 6.404029 7.586752 8.909796 9.799657 0.000000 7.009902 3.158706 5.224859 4.213056 2.910373 4.288652 5.167265 6.541653 2.945504 5.061458 2.186403 6.995658 7.641765 8.389117 8.933278 1.105694 9.266129 2.374464 5.188770 4.886924 6.403175 7.589697 8.909299 9.802100 1.784357 0.000000 7.073338 2.508746 5.913690 5.404841 3.502423 4.727369 6.165156 7.621317 4.050915 5.059300 2.144680 8.251824 8.583430 9.660162 9.943963 1.100079 10.429676 3.678930 4.837144 4.850195 7.752129 8.359150 10.260931 10.730451 1.795819 1.795758 0.000000 7.995435 10.388687 6.162114 6.179363 8.167354 7.500863 5.404251 3.927271 7.502811 8.491134 9.658931 3.439843 3.440248 2.181552 2.181455 10.463076 1.095878 8.202492 9.185730 9.178066 4.356341 4.358581 2.511407 2.511606 10.335014 10.336064 11.519669 0.000000 C13H11BrN2O 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 0 280.05589999999984 AuxInfo=1/0/N:16,17,14,15,12,13,10,9,11,8,5,6,7,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.1/rA:28BrO1N2N2C3C3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s3s5;s3s4;s7;s4s5;s1s6;s2s5;s8;s8;s12;s13;s11;s14s15;s9;s10;s10;s12;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4315157 0.2410731 0.1549692 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= 7626 NPrTT= 38878 LenC2= 6866 LenP2D= 22790. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 8.40D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -698.930887657358 -698.467588690285 0.463298967073 -698.877544533032 -0.409955842747 -699.151628290124 -0.274083757092 -699.158905154561 -0.007276864437 -699.179285435223 -0.020380280662 -699.180603603407 -0.001318168183 -699.180795377250 -0.000191773843 -699.180818301953 -0.000022924703 -699.180820489803 -0.000002187851 -699.180820651173 -0.000000161370 -699.180820687423 -0.000000036250 -699.180820702933 -0.000000015509 -699.180820709270 -0.000000006338 -699.180820710497 -0.000000001227 -699.180820710615 -0.000000000118 -699.180820710630 -0.000000000015 -699.180820710651 -0.000000000021 -699.180820711 18 6.869460472732e+02 -3.723106866919e+03 1.286312660605e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=179030861. IVT= 132985 IEndB= 132985 NGot= 939524096 MDV= 764143831 LenX= 764143831 LenY= 764106141 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523619 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=178906421. 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 86 vectors produced by pass 0 Test12= 9.09D-15 1.15D-09 XBig12= 1.04D+03 2.70D+01. AX will form 86 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.09D-15 1.15D-09 XBig12= 2.40D+02 3.13D+00. 84 vectors produced by pass 2 Test12= 9.09D-15 1.15D-09 XBig12= 9.60D-01 9.74D-02. 84 vectors produced by pass 3 Test12= 9.09D-15 1.15D-09 XBig12= 5.84D-04 2.13D-03. 69 vectors produced by pass 4 Test12= 9.09D-15 1.15D-09 XBig12= 1.23D-07 3.79D-05. 14 vectors produced by pass 5 Test12= 9.09D-15 1.15D-09 XBig12= 1.48D-11 5.24D-07. 2 vectors produced by pass 6 Test12= 9.09D-15 1.15D-09 XBig12= 2.73D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 423 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.094 26.681 201.547 0.137 -0.153 71.571 611.189 41.326 402.342 0.582 -0.443 111.334 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1691.600S Fri Feb 2 11:49:56 2018 -18.77736 -14.02856 -14.02532 -10.01716 -10.00052 -9.99551 -9.97825 -9.95767 -9.95523 -9.92920 -9.92167 -9.91883 -9.91736 -9.91641 -9.91624 -9.91444 -0.97176 -0.93441 -0.84514 -0.79395 -0.76811 -0.74294 -0.70803 -0.68818 -0.68489 -0.65372 -0.62805 -0.58880 -0.55415 -0.54718 -0.52881 -0.49492 -0.48629 -0.45397 -0.43858 -0.43591 -0.41120 -0.41016 -0.40953 -0.39309 -0.39187 -0.38675 -0.38310 -0.38060 -0.36583 -0.34451 -0.34172 -0.33358 -0.31969 -0.30897 -0.30369 -0.28617 -0.27441 -0.23955 -0.23732 -0.23568 -0.23019 -0.22170 -0.21306 -0.13045 -0.09529 -0.06921 -0.04898 -0.04501 -0.01408 0.04184 0.04668 0.05472 0.05936 0.07206 0.09775 0.10253 0.10800 0.11305 0.11511 0.11989 0.12905 0.13505 0.14891 0.15408 0.15848 0.16594 0.18497 0.18643 0.19174 0.20017 0.20357 0.21135 0.21935 0.22693 0.24087 0.24228 0.24974 0.25723 0.26802 0.26989 0.28409 0.28526 0.28541 0.31378 0.31737 0.32511 0.32608 0.33294 0.34471 0.34821 0.35188 0.35915 0.35950 0.36604 0.37035 0.38328 0.38432 0.38863 0.39646 0.39765 0.40240 0.40977 0.41714 0.43680 0.45191 0.46104 0.46220 0.46723 0.47079 0.48471 0.48879 0.51100 0.51129 0.51909 0.55456 0.55727 0.57602 0.58969 0.59031 0.61930 0.63009 0.64621 0.65516 0.66116 0.69365 0.69769 0.72737 0.74866 0.75036 0.77121 0.81779 0.83797 0.86222 0.89379 0.91467 0.91928 0.94065 0.95246 0.96834 0.98250 0.99166 1.03606 1.04498 1.05051 1.05847 1.09536 1.10898 1.11677 1.12623 1.16218 1.19545 1.21954 1.27905 1.29125 1.31520 1.36440 1.43032 1.48865 1.52115 1.66977 6.98627 22.28414 22.35808 22.49147 22.53746 22.54696 22.55778 22.59042 22.59899 22.61504 22.66945 22.67834 22.68850 22.76976 31.50565 31.56255 41.52606 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 Br O N N C C C C C C C C C C C C C H H H H H H H H H H H -0.015610 -0.226246 -0.020603 -0.003143 0.150651 0.228667 -0.144218 0.301045 -0.391723 -0.772603 0.143168 -0.345651 -0.334628 -0.226630 -0.230256 -0.785243 -0.224352 0.263125 0.307126 0.307086 0.277339 0.290024 0.231314 0.234412 0.243195 0.242863 0.268109 0.232783 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O N N C C C C C C C C C C C C C -0.015610 -0.226246 -0.020603 -0.003143 0.150651 0.228667 -0.144218 0.301045 -0.128598 -0.158392 0.143168 -0.068312 -0.044604 0.004684 0.004156 -0.031077 0.008431 0.00000 5.08108478e-01 -1.51022676e+00 2.70192861e-03 3.06093512e+02 2.66812718e+01 2.01547026e+02 1.36895117e-01 -1.52757368e-01 7.15713434e+01 -4.8051 -2.6725 -0.0003 0.0001 0.0004 4.2762 13.0576 44.5080 51.8022 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 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 11.3954 44.4748 51.7995 65.6641 99.5939 134.7499 139.1427 164.8083 171.3263 200.5228 256.7056 264.3024 266.8207 403.7533 409.1529 409.9979 412.8139 468.7624 510.3885 557.3229 559.9246 598.4863 615.8628 640.1452 661.3240 699.5618 702.8431 731.0154 760.0848 827.9550 868.4287 870.9088 876.1653 939.3871 941.3760 964.7200 988.7296 1005.0818 1010.6794 1015.7556 1026.0451 1031.1294 1075.9698 1095.2198 1140.4074 1148.8906 1173.4180 1181.5305 1222.6689 1238.5562 1280.0735 1285.9749 1317.8696 1368.0452 1374.5350 1392.8746 1404.2871 1422.6107 1433.2986 1446.5422 1462.1615 1463.9301 1488.7686 1536.4077 1576.0904 1584.1084 1612.2047 2988.6248 3066.6674 3073.8794 3128.6478 3130.2599 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