Gaussian 09 GINC-KIMIK2032 CBGUSER 000016074 EM64L-G09RevD.01 21-Apr-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 207.99169999999992 0 1 AuxInfo=1/0/N:8,9,6,7,10,5,11,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:18BrO1NNC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s5;s5;s6;s7;s1s8s9;s2s3s4;s6;s7;s3;s8;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23929.inp" -scrdir="/scratch/" chk=000016074.chk nprocshared=4 mem=7GB #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 000016074 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 16 14 14 12 12 12 12 12 12 12 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 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 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 (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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 5 11 14 11 17 18 6 7 8 12 9 13 10 15 10 16 1.89 1.2283 1.395 1.4049 1.0172 1.3885 1.0145 1.0143 1.3948 1.3949 1.3948 1.0871 1.3949 1.081 1.395 1.0869 1.3949 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 11 11 17 3 3 6 5 5 8 5 5 9 6 6 10 7 7 10 1 1 8 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 14 14 17 18 18 6 7 7 8 12 12 9 13 13 10 15 15 10 16 16 8 9 9 3 4 4 128.4323 115.7093 115.8584 121.1063 121.7527 117.141 119.9963 119.9978 120.0059 119.9947 120.7822 119.2231 119.9986 124.2373 115.7641 120.0072 119.0767 120.9161 119.9986 119.144 120.8575 119.998 120.007 119.995 126.7817 121.5542 111.664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 14 14 5 5 14 14 17 17 18 18 3 3 7 7 3 3 6 6 5 5 12 12 5 5 13 13 6 6 15 15 7 7 16 16 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 5 11 11 11 11 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 6 7 6 7 2 4 2 4 2 3 2 3 8 12 8 12 9 13 9 13 10 15 10 15 10 16 10 16 1 9 1 9 1 8 1 8 -179.9892 0.0156 0.0066 -179.9886 0.0001 179.9754 -179.9957 -0.0204 -0.0179 -179.9946 179.9958 0.019 -179.9953 0.0061 0.0 -179.9987 -180.0 -0.0035 0.0047 -179.9988 -0.0095 -179.9987 179.9892 0.0 0.0 179.9952 -179.9968 -0.0016 180.0 0.0142 -0.011 -179.9967 -179.9953 -0.0095 0.0097 179.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 108 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 18 18 18 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= 3160 NPrTT= 15990 LenC2= 3021 LenP2D= 10853. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 6.40D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01627 0.01691 0.01754 0.01757 0.01844 0.01844 0.02032 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.12111 0.15860 0.16000 0.16000 0.16001 0.16040 0.16179 0.19160 0.21677 0.22007 0.22528 0.23506 0.24542 0.25006 0.25584 0.35118 0.35151 0.35195 0.35654 0.38589 0.39824 0.41949 0.42976 0.44871 0.45177 0.45288 0.46359 0.46471 0.46898 0.47092 0.49807 0.56948 0.86068 RFO step: Lambda=-6.91290857D-07. 1 2 0.00071545 0.00000071 0.00000049 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.71674 2.39119 2.68401 2.65919 1.93064 2.63725 1.92181 1.92306 2.68756 2.68587 2.66321 2.07438 2.66743 2.06240 2.66365 2.06639 2.66219 2.06710 2.22590 2.00748 2.04981 2.02997 2.17726 2.07595 2.04785 2.15375 2.08159 2.10999 2.09725 2.07594 2.09072 2.08401 2.10846 2.07762 2.09746 2.10810 2.09576 2.08596 2.10146 2.08303 2.08948 2.11068 2.17347 2.12542 1.98430 -3.14148 0.00013 0.00003 -3.14154 0.00033 3.14112 -3.14118 -0.00039 -0.00037 -3.14118 3.14113 0.00032 -3.14157 0.00003 0.00001 -3.14159 3.14157 -0.00002 0.00000 3.14159 -0.00001 3.14159 3.14158 0.00000 -0.00001 3.14159 3.14159 0.00000 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -0.00007 0.00029 0.00006 -0.00038 0.00004 0.00004 -0.00005 0.00004 -0.00016 -0.00009 -0.00001 -0.00003 0.00001 0.00000 0.00004 0.00000 0.00004 0.00000 0.00005 -0.00004 -0.00001 0.00003 -0.00001 -0.00002 0.00006 -0.00020 0.00014 -0.00007 0.00002 0.00004 -0.00003 0.00009 -0.00006 0.00001 0.00000 -0.00001 -0.00005 0.00003 0.00003 -0.00001 0.00001 0.00000 0.00005 -0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00002 -0.00002 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00008 -0.00003 -0.00027 -0.00004 0.00004 -0.00007 0.00000 -0.00017 -0.00020 0.00006 -0.00010 0.00003 -0.00005 -0.00002 -0.00010 -0.00005 -0.00010 -0.00004 0.00013 -0.00009 0.00032 -0.00016 -0.00015 0.00042 -0.00046 0.00004 -0.00007 -0.00006 0.00013 0.00003 0.00026 -0.00028 0.00012 -0.00001 -0.00011 0.00005 0.00002 -0.00007 0.00010 0.00007 -0.00016 -0.00012 0.00002 0.00010 0.00000 0.00001 -0.00001 -0.00001 0.00007 -0.00009 0.00008 -0.00007 -0.00007 0.00009 -0.00009 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 0.00048 0.00023 -0.00085 0.00012 0.00001 -0.00009 0.00011 -0.00030 -0.00010 -0.00007 -0.00002 0.00001 0.00001 0.00010 0.00004 0.00011 0.00004 0.00042 -0.00042 0.00000 -0.00010 0.00008 0.00002 -0.00007 -0.00047 0.00054 -0.00032 0.00012 0.00020 -0.00018 0.00034 -0.00015 -0.00004 0.00005 -0.00001 -0.00026 0.00012 0.00013 -0.00018 -0.00007 0.00025 0.00035 -0.00040 0.00006 -0.00013 -0.00017 0.00010 0.00006 -0.00137 0.00163 -0.00161 0.00139 0.00128 -0.00163 0.00166 -0.00124 -0.00006 -0.00004 -0.00002 0.00000 0.00004 0.00001 0.00000 -0.00003 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00004 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00038 0.00040 0.00020 -0.00111 0.00008 0.00005 -0.00016 0.00010 -0.00047 -0.00029 -0.00001 -0.00012 0.00004 -0.00004 0.00008 -0.00006 0.00006 -0.00006 0.00038 -0.00029 -0.00009 0.00022 -0.00008 -0.00014 0.00035 -0.00093 0.00058 -0.00039 0.00006 0.00032 -0.00016 0.00059 -0.00044 0.00008 0.00004 -0.00012 -0.00020 0.00014 0.00007 -0.00009 0.00000 0.00009 0.00023 -0.00038 0.00015 -0.00013 -0.00017 0.00010 0.00006 -0.00129 0.00154 -0.00152 0.00132 0.00121 -0.00154 0.00157 -0.00118 -0.00005 -0.00004 -0.00002 0.00000 0.00004 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 3.71636 2.39159 2.68421 2.65807 1.93072 2.63730 1.92166 1.92316 2.68709 2.68558 2.66320 2.07426 2.66747 2.06236 2.66372 2.06633 2.66225 2.06705 2.22628 2.00719 2.04971 2.03018 2.17718 2.07582 2.04820 2.15282 2.08217 2.10961 2.09732 2.07626 2.09056 2.08460 2.10802 2.07770 2.09750 2.10798 2.09556 2.08610 2.10153 2.08294 2.08948 2.11077 2.17370 2.12504 1.98445 3.14158 -0.00003 0.00013 -3.14149 -0.00096 -3.14053 3.14049 0.00092 0.00084 3.14047 -3.14048 -0.00085 3.14157 -0.00002 -0.00001 -3.14159 -3.14157 -0.00001 0.00000 3.14157 0.00001 -3.14159 -3.14159 -0.00001 0.00000 3.14159 -3.14156 0.00002 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000381 0.000069 0.003159 0.000716 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.326704e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 5 11 14 11 17 18 6 7 8 12 9 13 10 15 10 16 1.9668 1.2654 1.4203 1.4072 1.0216 1.3956 1.017 1.0176 1.4222 1.4213 1.4093 1.0977 1.4115 1.0914 1.4095 1.0935 1.4088 1.0939 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-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 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 5 5 11 11 11 17 3 3 6 5 5 8 5 5 9 6 6 10 7 7 10 1 1 8 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 14 14 17 18 18 6 7 7 8 12 12 9 13 13 10 15 15 10 16 16 8 9 9 3 4 4 127.5346 115.0202 117.4452 116.3086 124.748 118.9434 117.3329 123.4008 119.2663 120.8938 120.1638 118.9425 119.7894 119.405 120.8056 119.0389 120.1757 120.7854 120.0784 119.5168 120.4047 119.3486 119.7181 120.9332 124.5304 121.7775 113.692 -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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 11 11 14 14 5 5 14 14 17 17 18 18 3 3 7 7 3 3 6 6 5 5 12 12 5 5 13 13 6 6 15 15 7 7 16 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 5 5 11 11 11 11 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 6 7 6 7 2 4 2 4 2 3 2 3 8 12 8 12 9 13 9 13 10 15 10 15 10 16 10 16 1 9 1 9 1 8 1 180.0065 0.0076 0.0017 -179.9972 0.019 -180.0273 180.0238 -0.0225 -0.021 180.0239 -180.0263 0.0186 180.0015 0.0014 0.0004 -179.9996 -180.0011 -0.0012 0.0001 180.0 -0.0007 -180.0001 -180.0006 -0.0001 -0.0003 180.0 -180.0002 0.0001 180.0003 0.0004 -0.0002 179.9999 -179.9998 0.0001 -0.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.99169999999992 AuxInfo=1/0/N:8,9,6,7,10,5,11,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:18BrO1NNC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s5;s5;s6;s7;s1s8s9;s2s3s4;s6;s7;s3;s8;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.018141 0.000000 6.074803 2.355651 0.000000 8.307100 2.285142 2.311268 0.000000 4.679765 3.009494 1.395038 3.665229 0.000000 4.161557 4.388294 2.416046 4.699803 1.394824 0.000000 4.161612 2.863733 2.416142 4.325143 1.394914 2.416056 0.000000 2.855577 5.347999 3.690504 6.001299 2.415856 1.394842 2.789714 0.000000 2.855631 4.188816 3.690708 5.712775 2.416067 2.789891 1.394940 2.416035 0.000000 1.889983 5.267513 4.184820 6.425788 2.789782 2.416142 2.416046 1.394977 1.394890 0.000000 7.034711 1.228340 1.404887 1.388519 2.521172 3.758217 2.967661 4.933840 4.361978 5.176407 0.000000 5.001938 4.925245 2.662787 4.725607 2.163200 1.087125 3.406441 2.146635 3.876943 3.396018 4.066781 0.000000 4.958095 2.184936 2.718834 4.102228 2.193430 3.422001 1.081009 3.868597 2.103650 3.365161 2.719902 4.338800 0.000000 6.580166 3.206841 1.017170 2.390727 2.052291 2.550342 3.306553 3.939267 4.466314 4.715994 2.062732 2.355838 3.722550 0.000000 2.982707 6.379695 4.558570 6.843488 3.394586 2.144909 3.876557 1.086944 3.407150 2.164593 5.875115 2.453822 4.955531 4.626398 0.000000 2.981844 4.578479 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0.00477 0.00203 0.00078 0.02167 -0.02205 0.07219 0.08464 0.07468 0.07331 0.03966 -0.00285 -0.00001 0.01720 0.02312 0.07498 -0.00001 -0.00289 -0.01735 0.00001 -0.00001 -0.00564 0.00001 -0.00001 -0.11504 -0.00002 0.00001 0.00005 -0.06777 -0.00099 1.03678 -0.12959 0.00004 0.00847 -0.11878 -1.34315 0.00282 0.95713 0.28363 0.36726 -0.17929 -0.01160 -0.50612 0.05348 -0.35252 -0.00046 0.06853 -0.18756 1.31615 0.00008 0.04930 -0.14106 0.00019 -0.36074 0.27897 -0.33944 0.00030 0.29381 0.00053 0.01808 -0.28998 0.00058 0.02932 0.03530 -0.00454 0.35374 0.00001 -0.11271 -0.00005 -0.00018 -0.07191 -0.06041 -0.46756 0.00038 0.52732 0.28368 0.24119 0.02952 0.03035 0.06884 0.00353 1.55739 1.63391 0.07605 -0.97958 -0.43828 -1.16937 0.67963 -0.81043 -0.30871 -0.02903 -0.12507 -0.23339 0.44628 0.11941 -0.11895 0.65367 -0.07921 0.33609 -0.24809 -0.18531 -0.07969 -0.03259 0.01844 0.01051 -0.00131 -0.00751 -0.02257 0.00684 -0.01777 0.01111 -0.01330 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21159 0.79149 0.96251 1.35755 1.35813 0.17758 0.51625 0.55098 0.00826 0.02961 0.02109 1.13244 0.85928 0.96982 0.83570 1.30548 1.03971 1.07049 0.44281 0.20450 0.39363 1.15905 0.83121 0.81897 0.72815 0.97193 0.97553 1.20318 0.14253 0.15145 0.49817 1.15907 0.83136 0.81997 0.72716 0.96505 0.97373 1.21975 0.21458 0.18693 0.56920 1.17433 0.81408 0.76959 0.25039 0.82921 0.96397 0.81402 -0.09611 -0.21092 0.19011 1.17428 0.81412 0.74760 0.52172 0.92033 0.92628 0.81027 0.10922 0.15370 0.26268 1.17429 0.81407 0.75265 0.53300 0.94138 0.93898 0.77492 0.05621 0.11836 0.23114 1.17436 0.81408 0.75601 0.49436 0.93117 0.92686 0.77315 0.01213 0.04359 0.21743 1.17437 0.81402 0.75559 0.52008 0.92114 0.94437 0.76234 -0.07194 0.12826 0.22223 1.17441 0.81403 0.74466 0.65731 0.78968 0.94688 0.84499 -0.05768 0.07540 0.28088 1.17445 0.81446 0.79414 0.09910 0.85392 0.87309 0.78756 0.12743 0.06211 0.14363 0.51895 0.25233 0.50892 0.17583 0.50317 0.20898 0.51660 0.23607 0.51647 0.23399 0.48738 0.16582 0.49899 0.20270 -3.6900 4.5755 -0.0004 5.8780 -65.7174 -66.4420 -77.9242 -10.9090 -0.0004 0.0005 4.3105 3.5858 -7.8963 -10.9090 -0.0004 0.0005 -221.1908 28.6030 -0.0024 -33.8345 42.3366 0.0046 -39.3512 1.4105 -0.0017 0.0013 -2981.7751 -419.4166 -88.4251 -22.7872 -0.0613 27.3913 0.0024 -0.0008 -0.0023 -623.4894 -623.7217 -100.4701 0.0007 0.0020 27.7224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.99169999999992 AuxInfo=1/0/N:8,9,6,7,10,5,11,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:18BrO1NNC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s5;s5;s6;s7;s1s8s9;s2s3s4;s6;s7;s3;s8;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.157535 0.000000 6.209081 2.366421 0.000000 8.481462 2.325663 2.346486 0.000000 4.790569 2.990937 1.420319 3.715885 0.000000 4.246290 4.392687 2.427947 4.748761 1.422195 0.000000 4.258897 2.900884 2.501993 4.433588 1.421303 2.453387 0.000000 2.927918 5.390491 3.732950 6.078764 2.463132 1.409311 2.840797 0.000000 2.932598 4.258270 3.774597 5.832377 2.450713 2.817886 1.411542 2.452122 0.000000 1.966815 5.321860 4.242489 6.520598 2.823755 2.429290 2.443425 1.409541 1.408768 0.000000 7.195998 1.265364 1.407181 1.395574 2.536292 3.774876 3.060864 4.989669 4.468823 5.254765 0.000000 5.092919 4.912984 2.644471 4.742042 2.190093 1.097717 3.451517 2.165281 3.915562 3.420276 4.050025 0.000000 5.114421 2.177694 2.749081 4.150794 2.175867 3.440596 1.091377 3.932147 2.182073 3.437159 2.764909 4.352071 0.000000 6.666919 3.245721 1.021649 2.466930 2.070868 2.528076 3.377024 3.935054 4.521581 4.733222 2.085461 2.294692 3.750749 0.000000 3.033844 6.426335 4.602332 6.920578 3.452827 2.175110 3.934281 1.093484 3.444894 2.181805 5.930015 2.490221 5.025624 4.620003 0.000000 3.035302 4.686949 4.666166 6.538702 3.439964 3.911750 2.170350 3.442793 1.093865 2.177380 5.145535 5.009421 2.509431 5.493903 4.348863 0.000000 9.254702 2.518025 3.264578 1.016980 4.563117 5.690832 5.084526 6.983341 6.496009 7.313258 2.059110 5.743469 4.611019 3.479911 7.865901 7.091969 0.000000 8.779105 3.261154 2.580991 1.017638 3.999351 4.775968 4.966683 6.169733 6.315211 6.814814 2.145259 4.534044 4.870704 2.273166 6.892435 7.127113 1.752576 0.000000 3.4172700 0.2657172 0.2465465 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= 124 124 124 124 124 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3160 NPrTT= 15990 LenC2= 3015 LenP2D= 10782. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 7.05D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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= 124 124 124 124 124 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -468.243570749407 -468.163913922158 0.079656827249 -468.403862642374 -0.239948720216 -468.435599657965 -0.031737015591 -468.480982220271 -0.045382562306 -468.485169680031 -0.004187459759 -468.485505502078 -0.000335822047 -468.485531347657 -0.000025845579 -468.485534166772 -0.000002819115 -468.485534319552 -0.000000152780 -468.485534333408 -0.000000013856 -468.485534335508 -0.000000002100 -468.485534335685 -0.000000000177 -468.485534335722 -0.000000000037 -468.485534335730 -0.000000000008 -468.485534336 15 4.580030302397e+02 -2.165724043632e+03 7.002287040334e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32078836. IVT= 66961 IEndB= 66961 NGot= 939524096 MDV= 908445386 LenX= 908445386 LenY= 908429320 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.45173934e+00 1.80014507e+00 -1.49850176e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.027790718 -0.005255595 0.000003659 0.007401972 -0.049073452 -0.000015097 -0.011560727 0.010892901 -0.000012630 -0.007857049 0.013747061 -0.000016987 -0.014574609 -0.009608284 -0.000012421 0.002778872 0.010361774 -0.000001163 0.011556620 -0.021121132 0.000002907 0.006009998 0.010564861 0.000020305 0.003117010 -0.005578528 0.000011358 -0.009068686 0.002024415 -0.000022422 -0.008837817 0.035275585 0.000051544 -0.002325998 0.006241737 -0.000002849 -0.011163219 0.000920298 -0.000001970 0.000472888 0.003920101 0.000000381 0.004229888 0.002932373 -0.000001720 0.002384501 -0.004201801 -0.000001988 0.002376360 -0.005834097 -0.000002090 -0.002730723 0.003791783 0.000001185 0.049073452 0.011105227 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -468.494450569893 -468.494470279789 -0.000019709896 -468.494467332529 0.000002947260 -468.494471013342 -0.000003680812 -468.494471129062 -0.000000115720 -468.494471141312 -0.000000012251 -468.494471143335 -0.000000002023 -468.494471143564 -0.000000000228 -468.494471143588 -0.000000000024 -468.494471143589 -0.000000000001 -468.494471144 10 4.573943402712e+02 -2.149903219955e+03 6.926891729212e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32078836. IVT= 66961 IEndB= 66961 NGot= 939524096 MDV= 908445386 LenX= 908445386 LenY= 908429320 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= 7875 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 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 -18.740003 -14.052343 -14.032317 -10.045053 -9.967533 -9.958092 -9.924306 -9.923531 -9.919542 -9.909885 -0.970936 -0.877666 -0.836343 -0.793629 -0.743075 -0.691866 -0.674394 -0.595434 -0.573543 -0.539993 -0.518344 -0.505841 -0.468835 -0.428955 -0.415580 -0.402109 -0.399442 -0.389261 -0.362001 -0.349651 -0.330939 -0.321389 -0.301295 -0.251040 -0.250973 -0.240640 -0.236811 -0.222817 -0.195913 -0.050257 -0.047503 -0.043230 0.006452 0.018869 0.046466 0.055796 0.061195 0.067383 0.088413 0.096691 0.105678 0.137126 0.152436 0.155595 0.168445 0.176728 0.209593 0.218555 0.256680 0.258662 0.264880 0.287045 0.296040 0.296401 0.309220 0.327130 0.331694 0.347590 0.353463 0.360668 0.365968 0.388111 0.394380 0.400708 0.410320 0.411690 0.414758 0.427042 0.434644 0.463230 0.472776 0.479562 0.493378 0.500751 0.534681 0.559299 0.561592 0.598698 0.613556 0.618081 0.652488 0.711090 0.744794 0.769944 0.787546 0.791859 0.821595 0.859065 0.908833 0.917408 0.921663 0.951181 0.966009 1.018305 1.027123 1.058306 1.108341 1.168096 1.251518 1.305238 1.327659 1.401907 1.458761 1.684948 7.434929 22.262941 22.374186 22.518900 22.559763 22.615110 22.680984 22.762132 31.428821 31.487545 41.538195 29.117761 22.045108 22.046438 15.960964 15.957438 15.957444 15.955159 15.955011 15.954938 15.954507 2.350421 2.161712 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80.072825 80.073397 105.847015 4.573943402712D+02 PT453.700S 2017-04-21T16:53:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O N N C C C C C C C H H H H H H H 0.014956 -0.253867 -0.480161 -0.666805 0.501321 -0.440191 -0.334991 -0.143151 -0.170462 -0.270555 0.270106 0.228719 0.315252 0.287852 0.247336 0.249540 0.346794 0.298307 0.00000 -9.95809 -9.92431 -9.92353 -9.91954 -9.90988 -0.97094 -0.87767 -0.83634 -0.79363 -0.74308 -0.69187 -0.67439 -0.59543 -0.57354 -0.53999 -0.51834 -0.50584 -0.46883 -0.42896 -0.41558 -0.40211 -0.39944 -0.38926 -0.36200 -0.34965 -0.33094 -0.32139 -0.30129 -0.25104 -0.25097 -0.24064 -0.23681 -0.22282 -0.19591 -0.05026 -0.04750 -0.04323 0.00645 0.01887 0.04647 0.05580 0.06119 0.06738 0.08841 0.09669 0.10568 0.13713 0.15244 0.15559 0.16844 0.17673 0.20959 0.21855 0.25668 0.25866 0.26488 0.28704 0.29604 0.29640 0.30922 0.32713 0.33169 0.34759 0.35346 0.36067 0.36597 0.38811 0.39438 0.40071 0.41032 0.41169 0.41476 0.42704 0.43464 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0.00001 0.00000 -0.06012 -0.00001 -0.00001 0.00002 -0.00474 -0.00015 0.06962 -0.01910 -0.00001 0.00229 -0.07377 0.11909 0.00000 0.04147 0.01875 -0.05205 -0.00919 -0.00585 0.00523 0.03185 -0.09122 0.00002 -0.06591 -0.02428 0.08151 0.00006 0.00761 0.09572 0.00000 0.01214 -0.06011 -0.03803 0.00011 0.10376 0.00009 0.00326 -0.09276 -0.06028 0.00040 0.09318 -0.03608 0.12180 0.00005 -0.08447 0.00000 0.11516 0.00030 0.01952 -0.11102 -0.00026 -0.11085 0.04894 -0.13472 -0.02471 0.10284 -0.04915 -0.00006 0.30422 0.16412 -0.34060 0.53054 0.03460 0.60425 -0.17339 -0.38077 0.07545 0.21408 -0.14190 -0.77161 -0.17885 -0.14881 0.28214 -0.33608 -0.07097 -0.10162 0.13405 0.25508 0.01745 0.00605 0.00761 -0.00041 0.00001 0.00131 0.00457 0.00313 -0.00647 0.00099 0.01031 0.00030 0.00000 0.00028 -0.00031 0.00069 0.00029 0.00020 0.00047 0.00042 0.00010 -0.00467 0.01730 0.00751 -0.00800 0.00358 0.00178 0.00122 0.02284 -0.02785 0.08283 0.09610 0.05272 0.05624 0.03136 -0.00797 -0.00002 -0.01843 0.02255 0.08135 -0.00002 -0.00348 -0.01280 0.00002 -0.00353 -0.00001 0.00003 0.00001 -0.11192 -0.00001 -0.00001 0.00013 -0.03819 -0.00167 1.01584 -0.16154 0.00007 0.02095 -0.41217 1.44203 0.00016 0.79525 0.02079 -0.17515 0.44035 0.08360 -0.48208 0.19567 -0.30560 -0.00084 0.01307 -0.21314 1.24297 0.00162 0.33907 0.04947 0.00041 -0.08200 -0.27426 -0.34585 0.00005 0.29677 0.00059 0.08697 -0.17791 0.02613 0.00045 0.07961 -0.04004 0.34208 0.00012 -0.12910 0.00001 0.08122 0.00000 0.07290 -0.36907 -0.00073 -0.49938 0.20183 -0.56568 0.03036 -0.04017 0.20394 0.00587 -2.12359 0.56059 0.28820 -1.21131 -0.31571 -1.27844 0.19917 0.71967 0.01538 0.01660 0.17113 -0.32177 0.37703 0.15538 -0.14750 0.70576 -0.16560 0.43063 -0.26898 -0.12362 -0.06948 -0.03022 0.02096 0.01009 0.00021 -0.00672 -0.01700 -0.00423 -0.01063 0.00314 -0.00605 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21367 0.78329 0.94657 1.35610 1.35742 0.19198 0.53107 0.56161 0.00814 0.02998 0.02246 1.13250 0.85923 0.97163 0.85400 1.30034 1.01245 1.07451 0.45597 0.21851 0.40780 1.15908 0.83121 0.81874 0.73727 0.96110 0.97329 1.19925 0.14428 0.15362 0.49787 1.15908 0.83138 0.81966 0.72831 0.95943 0.97613 1.21637 0.21370 0.19116 0.56483 1.17440 0.81414 0.76690 0.29955 0.81231 0.95066 0.80544 -0.09753 -0.21302 0.19735 1.17434 0.81414 0.74780 0.54356 0.91059 0.91601 0.80189 0.11116 0.14291 0.26869 1.17435 0.81410 0.75295 0.54943 0.93219 0.92479 0.76788 0.06159 0.11687 0.23427 1.17439 0.81411 0.75631 0.51106 0.92365 0.92093 0.76955 0.01232 0.04888 0.22280 1.17440 0.81407 0.75577 0.53367 0.90993 0.94049 0.76135 -0.07491 0.12138 0.22740 1.17451 0.81405 0.74640 0.66321 0.75604 0.93627 0.83631 -0.01254 0.04781 0.27422 1.17451 0.81447 0.79445 0.12442 0.84474 0.86239 0.77854 0.12603 0.05807 0.15221 0.51483 0.26502 0.50319 0.18242 0.49948 0.20901 0.51269 0.23923 0.51209 0.23976 0.48625 0.16406 0.49367 0.19991 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O N N C C C C C C C H H H H H H H -0.002293 -0.286925 -0.475719 -0.660040 0.489791 -0.431096 -0.328429 -0.153993 -0.163554 -0.236287 0.270185 0.220142 0.314385 0.291503 0.248074 0.248149 0.349692 0.306416 0.00000 -1.53639595e+00 1.86117824e+00 1.82795701e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9051 4.7306 0.0000 6.1342 -66.1499 -66.1730 -78.5126 -11.2663 -0.0025 0.0012 4.1286 4.1055 -8.2341 -11.2663 -0.0025 0.0012 -233.2260 28.9427 0.0001 -36.2985 44.5621 0.0200 -41.2708 1.3869 -0.0005 -0.0014 -3121.8417 -422.2098 -89.7715 -22.2631 -0.1323 31.4806 0.0055 -0.0224 0.0006 -642.2478 -651.9219 -102.1492 0.0111 -0.0077 30.2030 0 -468.4944711 5.644E-9 1.508E-4 3.0695133,3.0523401,-6.1218534,-8.3762205,-0.0018786,0.0009134 C01 [X(C7H7Br1N2O1)] -1.536396 1.8611782 0.0000183 @ -0.000068369 0.000010515 -0.000000106 -0.000028731 -0.000291269 -0.000043312 -0.000388228 -0.000401132 -0.000024004 -0.000072444 -0.000107027 -0.000025450 0.000429871 0.000165850 -0.000005661 -0.000129180 -0.000011427 -0.000000489 -0.000252321 0.000112663 -0.000000530 -0.000031334 -0.000005108 0.000001604 -0.000002964 -0.000098560 0.000000192 0.000086912 -0.000007448 -0.000000189 0.000372975 0.000562091 0.000108190 0.000001929 -0.000029323 -0.000000595 0.000052230 -0.000043330 0.000000786 0.000009836 0.000045874 -0.000003153 0.000005020 -0.000010842 -0.000000018 -0.000004624 -0.000000043 0.000000019 0.000029632 0.000058798 -0.000003162 -0.000010210 0.000049718 -0.000004122 207.99169999999992 AuxInfo=1/0/N:8,9,6,7,10,5,11,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:18BrO1NNC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s5;s5;s6;s7;s1s8s9;s2s3s4;s6;s7;s3;s8;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000016074 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H7BrN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.99169999999992 0 1 AuxInfo=1/0/N:8,9,6,7,10,5,11,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:18BrO1NNC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s5;s5;s6;s7;s1s8s9;s2s3s4;s6;s7;s3;s8;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24295.inp" -scrdir="/scratch/" chk=000016074-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 000016074 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 16 14 14 12 12 12 12 12 12 12 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 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 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 (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| 0.000576 0.000151 0.004740 0.001279 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.146041e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 531.3252431954 125 287 125 39 39 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.99169999999992 AuxInfo=1/0/N:8,9,6,7,10,5,11,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:18BrO1NNC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s5;s5;s6;s7;s1s8s9;s2s3s4;s6;s7;s3;s8;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.157534 0.000000 6.209081 2.366420 0.000000 8.481461 2.325663 2.346486 0.000000 4.790568 2.990936 1.420319 3.715884 0.000000 4.246289 4.392687 2.427947 4.748761 1.422195 0.000000 4.258896 2.900884 2.501994 4.433588 1.421303 2.453387 0.000000 2.927918 5.390491 3.732950 6.078764 2.463132 1.409311 2.840798 0.000000 2.932598 4.258270 3.774597 5.832377 2.450713 2.817886 1.411542 2.452122 0.000000 1.966815 5.321860 4.242488 6.520597 2.823754 2.429290 2.443424 1.409541 1.408768 0.000000 7.195998 1.265364 1.407181 1.395574 2.536292 3.774876 3.060864 4.989670 4.468824 5.254765 0.000000 5.092919 4.912984 2.644472 4.742042 2.190094 1.097717 3.451518 2.165281 3.915563 3.420275 4.050025 0.000000 5.114422 2.177694 2.749081 4.150793 2.175867 3.440596 1.091378 3.932148 2.182073 3.437159 2.764909 4.352072 0.000000 6.666918 3.245722 1.021649 2.466930 2.070868 2.528076 3.377025 3.935054 4.521581 4.733222 2.085461 2.294692 3.750749 0.000000 3.033845 6.426335 4.602332 6.920578 3.452827 2.175110 3.934281 1.093484 3.444894 2.181805 5.930016 2.490220 5.025625 4.620002 0.000000 3.035301 4.686949 4.666166 6.538702 3.439963 3.911750 2.170349 3.442793 1.093864 2.177380 5.145535 5.009421 2.509431 5.493903 4.348864 0.000000 9.254701 2.518025 3.264578 1.016980 4.563117 5.690832 5.084527 6.983341 6.496009 7.313258 2.059110 5.743470 4.611019 3.479911 7.865900 7.091969 0.000000 8.779105 3.261154 2.580991 1.017638 3.999351 4.775968 4.966683 6.169733 6.315211 6.814813 2.145259 4.534044 4.870704 2.273167 6.892435 7.127113 1.752575 0.000000 C7H7BrN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.99169999999992 AuxInfo=1/0/N:8,9,6,7,10,5,11,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:18BrO1NNC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s5;s5;s6;s7;s1s8s9;s2s3s4;s6;s7;s3;s8;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;;; 3.4172699 0.2657172 0.2465465 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= 3160 NPrTT= 15990 LenC2= 3015 LenP2D= 10782. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 7.05D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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= 124 124 124 124 124 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -468.261283171748 -468.124738301324 0.136544870424 -468.404586269136 -0.279847967812 -468.455506703638 -0.050920434502 -468.487849834475 -0.032343130837 -468.493842529466 -0.005992694991 -468.494420714226 -0.000578184760 -468.494442147664 -0.000021433438 -468.494446263172 -0.000004115508 -468.494446409971 -0.000000146799 -468.494446441816 -0.000000031844 -468.494446447732 -0.000000005916 -468.494446448381 -0.000000000649 -468.494446448525 -0.000000000144 -468.494446448529 -0.000000000004 -468.494446449 15 4.573944801470e+02 -2.149903627677e+03 6.926894578861e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=32079040. IVT= 67165 IEndB= 67165 NGot= 939524096 MDV= 908445182 LenX= 908445182 LenY= 908429116 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523787 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=32045519. 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 55 vectors produced by pass 0 Test12= 5.88D-15 1.75D-09 XBig12= 3.74D+02 1.36D+01. AX will form 55 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.88D-15 1.75D-09 XBig12= 7.31D+01 2.08D+00. 54 vectors produced by pass 2 Test12= 5.88D-15 1.75D-09 XBig12= 8.42D-01 2.25D-01. 54 vectors produced by pass 3 Test12= 5.88D-15 1.75D-09 XBig12= 1.37D-03 6.52D-03. 45 vectors produced by pass 4 Test12= 5.88D-15 1.75D-09 XBig12= 2.40D-07 6.82D-05. 8 vectors produced by pass 5 Test12= 5.88D-15 1.75D-09 XBig12= 1.96D-11 6.30D-07. 2 vectors produced by pass 6 Test12= 5.88D-15 1.75D-09 XBig12= 4.53D-15 9.01D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 272 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.783 4.245 100.680 0.004 -0.001 40.996 319.677 9.176 219.503 0.008 0.002 57.361 (Enter /mnt/data/applications/G09/g09/l716.exe) PT525.800S 2017-04-21T16:56:11.000+02:00 -18.73999 -14.05235 -14.03231 -10.04505 -9.96753 -9.95809 -9.92430 -9.92352 -9.91953 -9.90987 -0.97093 -0.87766 -0.83634 -0.79363 -0.74307 -0.69186 -0.67439 -0.59543 -0.57354 -0.53999 -0.51834 -0.50584 -0.46883 -0.42895 -0.41557 -0.40211 -0.39944 -0.38926 -0.36200 -0.34964 -0.33094 -0.32139 -0.30129 -0.25104 -0.25097 -0.24063 -0.23681 -0.22281 -0.19591 -0.05025 -0.04750 -0.04322 0.00645 0.01887 0.04647 0.05582 0.06122 0.06738 0.08842 0.09669 0.10568 0.13713 0.15244 0.15560 0.16846 0.17676 0.20961 0.21858 0.25675 0.25868 0.26491 0.28706 0.29610 0.29642 0.30923 0.32714 0.33174 0.34760 0.35350 0.36065 0.36597 0.38813 0.39441 0.40070 0.41032 0.41172 0.41479 0.42705 0.43464 0.46322 0.47278 0.47955 0.49339 0.50076 0.53467 0.55931 0.56158 0.59869 0.61355 0.61808 0.65246 0.71108 0.74478 0.76994 0.78755 0.79187 0.82158 0.85907 0.90883 0.91741 0.92167 0.95118 0.96601 1.01831 1.02710 1.05831 1.10837 1.16812 1.25155 1.30525 1.32768 1.40191 1.45875 1.68497 7.43493 22.26295 22.37419 22.51891 22.55977 22.61512 22.68099 22.76214 31.42882 31.48754 41.53820 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O N N C C C C C C C H H H H H H H -0.002295 -0.286992 -0.475873 -0.660075 0.490059 -0.431074 -0.328557 -0.153996 -0.163502 -0.236345 0.270328 0.220134 0.314360 0.291530 0.248071 0.248122 0.349695 0.306411 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br O N N C C C C C C C -0.002295 -0.286992 -0.184343 -0.003970 0.490059 -0.210940 -0.014197 0.094074 0.084621 -0.236345 0.270328 0.00000 1.65385786e+00 1.75770114e+00 -1.70482392e-05 1.93782567e+02 4.24507445e+00 1.00680490e+02 4.12487242e-03 -1.47195803e-03 4.09957169e+01 -11.3154 -0.0003 0.0004 0.0006 2.7859 3.6473 49.1122 56.7578 122.4815 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 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 49.1099 56.7464 122.4808 129.5017 223.0375 248.9016 271.3891 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