Gaussian 09 GINC-KIMIK2020 CBGUSER 000192981 EM64L-G09RevD.01 18-Oct-2017 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 268.99556999999993 0 1 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:16IO1O1NC3C3C3C3C3C3C3C3HHHH/rB:;;s1;;s5;s2s4s5;s3s4s6;s5;s6;s9;s10s11;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32610.inp" -scrdir="/scratch/" chk=000192981.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 000192981 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 127 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 5 6 6 9 9 10 10 11 11 12 4 7 8 7 8 6 7 9 8 10 11 13 12 14 12 15 16 1.8952 1.1982 1.1982 1.4495 1.4495 1.4217 1.5003 1.3786 1.5003 1.3786 1.4152 1.091 1.4152 1.091 1.3904 1.0916 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 7 6 6 7 5 5 8 2 2 4 3 3 4 5 5 11 6 6 12 9 9 12 10 10 11 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 8 8 7 9 9 8 10 10 4 5 5 4 6 6 11 13 13 12 14 14 12 15 15 11 16 16 124.0448 124.0448 111.9104 109.0687 121.2866 129.6447 109.0686 121.2866 129.6448 123.4104 131.6134 104.9761 123.4106 131.6132 104.9761 117.5855 121.532 120.8826 117.5855 121.5319 120.8826 121.128 118.8714 120.0007 121.1279 118.8714 120.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 8 8 1 1 7 7 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 13 13 6 6 14 14 9 9 15 15 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 5 2 5 3 6 3 6 8 10 8 10 2 4 2 4 11 13 11 13 3 4 3 4 12 14 12 14 12 15 12 15 11 16 11 16 10 16 10 16 0.0362 179.9758 -179.979 -0.0395 -0.0363 -179.9758 179.979 0.0395 -0.0001 179.9983 -179.9983 0.0 179.9559 0.0234 -0.046 -179.9785 0.0025 -179.9998 -179.9954 0.0023 -179.9559 -0.0233 0.046 179.9785 -0.0026 179.9997 179.9954 -0.0023 -0.0025 179.9989 179.9998 0.0012 0.0026 -179.999 -179.9997 -0.0014 0.0 -179.9984 179.9985 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 3.00e-01 1.00e-07 1.00e-06 94 100 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 16 16 16 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= 16359 LenC2= 3036 LenP2D= 11186. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 6.69D-04 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00892 0.00911 0.01037 0.01510 0.01622 0.01738 0.01989 0.02058 0.02064 0.02124 0.02192 0.02216 0.04221 0.14980 0.15953 0.16000 0.16000 0.17439 0.22000 0.22037 0.23222 0.24527 0.25000 0.25000 0.25000 0.27427 0.29331 0.31075 0.33703 0.34627 0.34638 0.34699 0.34800 0.37731 0.39248 0.40847 0.42785 0.46349 0.47749 0.48899 0.92965 1.05727 RFO step: Lambda=-2.47264733D-07. 1 2 0.00019651 0.00000001 0.00000324 0.00000324 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 D37 D38 D39 D40 3.94038 2.36077 2.36077 2.71586 2.71586 2.67633 2.83545 2.65031 2.83545 2.65031 2.68299 2.06772 2.68299 2.06772 2.67921 2.06944 2.06944 2.15522 2.15522 1.97274 1.90383 2.12120 2.25815 1.90383 2.12120 2.25815 2.20222 2.25878 1.82219 2.20222 2.25878 1.82219 2.04886 2.10920 2.12513 2.04886 2.10920 2.12513 2.11312 2.08701 2.08306 2.11312 2.08701 2.08306 0.00001 -3.14152 3.14146 -0.00007 -0.00001 3.14152 -3.14146 0.00007 0.00000 3.14159 -3.14159 0.00000 -3.14149 0.00004 0.00010 -3.14156 0.00000 3.14159 -3.14159 0.00000 3.14149 -0.00004 -0.00010 3.14156 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00028 0.00008 0.00008 -0.00002 -0.00002 0.00001 -0.00007 0.00002 -0.00007 0.00002 0.00004 0.00002 0.00004 0.00002 0.00006 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00006 -0.00005 -0.00001 0.00006 -0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00115 0.00000 0.00000 -0.00016 -0.00016 0.00028 -0.00004 -0.00002 -0.00004 -0.00002 -0.00003 0.00002 -0.00003 0.00002 0.00004 0.00001 0.00001 -0.00012 -0.00012 0.00023 -0.00003 0.00000 0.00004 -0.00003 0.00000 0.00004 0.00027 -0.00016 -0.00007 0.00027 -0.00016 -0.00007 -0.00005 -0.00002 0.00006 -0.00005 -0.00002 0.00006 0.00005 0.00007 -0.00012 0.00005 0.00007 -0.00012 0.00003 -0.00003 -0.00005 -0.00011 -0.00003 0.00003 0.00005 0.00011 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00006 -0.00001 0.00006 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00006 0.00001 -0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00041 0.00006 0.00006 0.00006 0.00006 -0.00025 -0.00014 0.00005 -0.00014 0.00005 0.00013 0.00004 0.00013 0.00004 0.00007 0.00003 0.00003 0.00013 0.00013 -0.00027 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00005 -0.00007 0.00012 -0.00005 -0.00007 0.00012 0.00008 -0.00005 -0.00003 0.00008 -0.00005 -0.00003 -0.00009 0.00008 0.00001 -0.00009 0.00008 0.00001 -0.00001 -0.00004 0.00027 0.00023 0.00001 0.00004 -0.00027 -0.00023 0.00000 0.00002 -0.00002 0.00000 -0.00017 -0.00013 -0.00015 -0.00011 0.00001 0.00001 -0.00002 -0.00002 0.00017 0.00013 0.00014 0.00011 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00155 0.00006 0.00006 -0.00010 -0.00010 0.00003 -0.00018 0.00003 -0.00018 0.00003 0.00010 0.00005 0.00010 0.00005 0.00011 0.00004 0.00004 0.00002 0.00002 -0.00004 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00003 0.00020 -0.00024 0.00004 0.00020 -0.00024 0.00004 0.00004 -0.00007 0.00003 0.00004 -0.00007 0.00003 -0.00003 0.00015 -0.00011 -0.00003 0.00015 -0.00011 0.00002 -0.00008 0.00022 0.00012 -0.00002 0.00008 -0.00022 -0.00012 0.00000 0.00002 -0.00002 0.00000 -0.00018 -0.00007 -0.00016 -0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00018 0.00007 0.00015 0.00005 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 3.93882 2.36083 2.36083 2.71576 2.71576 2.67636 2.83527 2.65035 2.83527 2.65035 2.68309 2.06777 2.68309 2.06777 2.67932 2.06949 2.06949 2.15524 2.15524 1.97270 1.90381 2.12120 2.25818 1.90381 2.12120 2.25818 2.20242 2.25854 1.82223 2.20242 2.25854 1.82223 2.04890 2.10913 2.12516 2.04890 2.10913 2.12516 2.11309 2.08715 2.08295 2.11309 2.08715 2.08295 0.00003 3.14159 -3.14150 0.00005 -0.00003 -3.14159 3.14150 -0.00005 0.00000 -3.14158 3.14158 0.00000 3.14152 -0.00003 -0.00006 3.14157 0.00001 -3.14159 3.14158 -0.00001 -3.14152 0.00003 0.00005 -3.14157 -0.00001 3.14159 -3.14158 0.00001 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000282 0.000039 0.001449 0.000197 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.562964e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 4 5 5 5 6 6 9 9 10 10 11 11 12 4 7 8 7 8 6 7 9 8 10 11 13 12 14 12 15 16 2.0852 1.2493 1.2493 1.4372 1.4372 1.4163 1.5005 1.4025 1.5005 1.4025 1.4198 1.0942 1.4198 1.0942 1.4178 1.0951 1.0951 -DE/DX = -0.0003|-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 = -0.0001|-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 = 0.0|-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 1 1 7 6 6 7 5 5 8 2 2 4 3 3 4 5 5 11 6 6 12 9 9 12 10 10 11 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 8 8 7 9 9 8 10 10 4 5 5 4 6 6 11 13 13 12 14 14 12 15 15 11 16 16 123.4852 123.4853 113.0295 109.0815 121.5361 129.3825 109.0815 121.5361 129.3825 126.1776 129.4186 104.4038 126.1776 129.4186 104.4038 117.391 120.8481 121.7608 117.391 120.8481 121.7608 121.0729 119.5767 119.3505 121.0729 119.5766 119.3505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 1 1 8 8 1 1 7 7 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 13 13 6 6 14 14 9 9 15 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 5 2 5 3 6 3 6 8 10 8 10 2 4 2 4 11 13 11 13 3 4 3 4 12 14 12 14 12 15 12 15 11 16 11 16 10 16 10 0.0004 180.0042 -180.0076 -0.0038 -0.0004 -180.0042 180.0076 0.0038 0.0 -180.0004 180.0004 0.0 180.0061 0.0022 0.0057 180.0018 -0.0003 -180.0002 180.0002 0.0002 -180.0061 -0.0022 -0.0057 -180.0018 0.0003 180.0002 -180.0002 -0.0002 0.0003 180.0 180.0002 -0.0001 -0.0003 -180.0 -180.0003 0.0001 0.0 -180.0003 180.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.99556999999993 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:16IO1O1NC3C3C3C3C3C3C3C3HHHH/rB:;;s1;;s5;s2s4s5;s3s4s6;s5;s6;s9;s10s11;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 3.221092 0.000000 3.221095 4.615331 0.000000 1.895181 2.334367 2.334368 0.000000 4.185461 2.464638 3.554736 2.340058 0.000000 4.185461 3.554737 2.464636 2.340057 1.421722 0.000000 2.961147 1.198211 3.538634 1.449459 1.500333 2.380343 0.000000 2.961146 3.538633 1.198211 1.449457 2.380344 1.500333 2.402042 0.000000 5.491348 3.179950 4.825164 3.694220 1.378573 2.440786 2.605905 3.693930 0.000000 5.491349 4.825164 3.179949 3.694220 2.440785 1.378573 3.693929 2.605906 2.853561 0.000000 6.551190 4.561468 5.217661 4.671041 2.389599 2.772527 3.841008 4.253595 1.415216 2.443427 0.000000 6.551191 5.217662 4.561468 4.671042 2.772526 2.389600 4.253594 3.841009 2.443427 1.415217 1.390367 0.000000 5.874339 3.067383 5.713964 4.240579 2.159588 3.438447 2.915106 4.537990 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2.69638 -1.55434 -0.72581 -0.97956 -2.62789 0.05814 0.13790 -0.09401 -0.05143 -0.05820 -0.06010 -0.11063 0.04916 0.04959 -0.03463 -0.02507 -0.01442 0.01284 0.02002 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.03175 0.93596 0.58672 1.11263 1.09524 0.12207 0.81104 0.84175 0.01026 0.03050 0.02869 1.13246 0.85917 0.97775 0.83612 1.28266 1.12316 0.99984 0.37106 0.22199 0.34183 1.13246 0.85917 0.97775 0.83612 1.28266 1.12316 0.99984 0.37106 0.22199 0.34183 1.15939 0.83082 0.82127 0.88378 0.90483 0.98271 1.15765 0.29261 0.25773 0.52039 1.17430 0.81380 0.75453 0.46112 0.91058 0.92366 0.79500 -0.02902 -0.22388 0.22691 1.17430 0.81380 0.75453 0.46112 0.91058 0.92366 0.79500 -0.02902 -0.22388 0.22691 1.17451 0.81386 0.79673 0.16216 0.90485 0.85601 0.74490 0.11060 0.07904 0.14184 1.17451 0.81386 0.79673 0.16216 0.90485 0.85601 0.74490 0.11060 0.07904 0.14184 1.17436 0.81400 0.75537 0.55540 0.91878 0.96559 0.74094 0.03914 0.18584 0.21005 1.17436 0.81400 0.75537 0.55540 0.91878 0.96559 0.74094 0.03914 0.18584 0.21005 1.17441 0.81413 0.75974 0.51363 0.94011 0.92843 0.74368 0.11048 -0.00761 0.23315 1.17441 0.81413 0.75974 0.51363 0.94011 0.92843 0.74368 0.11049 -0.00761 0.23315 0.51238 0.21511 0.51238 0.21511 0.51571 0.24077 0.51571 0.24077 3.7867 0.0000 0.0012 3.7867 -67.6889 -90.2353 -83.4577 -0.0001 0.0000 0.0000 12.7718 -9.7746 -2.9971 -0.0001 0.0000 0.0000 137.5245 0.0042 0.0213 90.0461 0.0013 -0.0101 44.8293 0.0014 0.0129 -0.0002 -2322.0608 -852.7776 -102.3790 -0.0015 -0.0664 -0.0032 0.0014 -0.1749 0.0011 -608.5524 -512.4522 -149.6854 0.0003 -0.0638 -0.0002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.99556999999993 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:16IO1O1NC3C3C3C3C3C3C3C3HHHH/rB:;;s1;;s5;s2s4s5;s3s4s6;s5;s6;s9;s10s11;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 3.404368 0.000000 3.404368 4.740065 0.000000 2.085157 2.397030 2.397030 0.000000 4.354057 2.488478 3.592443 2.321564 0.000000 4.354057 3.592443 2.488478 2.321564 1.416252 0.000000 3.117703 1.249265 3.594989 1.437173 1.500454 2.376241 0.000000 3.117703 3.594989 1.249265 1.437173 2.376241 1.500454 2.397285 0.000000 5.677531 3.185802 4.880226 3.698811 1.402485 2.459779 2.624641 3.714963 0.000000 5.677531 4.880226 3.185802 3.698811 2.459779 1.402485 3.714963 2.624641 2.883350 0.000000 6.744853 4.575766 5.259086 4.676383 2.411410 2.796931 3.860611 4.278216 1.419778 2.470569 0.000000 6.744853 5.259086 4.575766 4.676383 2.796931 2.411410 4.278216 3.860611 2.470569 1.419778 1.417776 0.000000 6.036723 3.038925 5.768416 4.235995 2.176688 3.452620 2.923890 4.550508 1.094188 3.977481 2.201923 3.469699 0.000000 6.036723 5.768416 3.038925 4.235995 3.452620 2.176688 4.550508 2.923890 3.977481 1.094188 3.469699 2.201923 5.071568 0.000000 7.762625 5.337890 6.348387 5.714295 3.408592 3.891891 4.784184 5.372223 2.179421 3.454444 1.095102 2.175169 2.536355 4.366682 0.000000 7.762625 6.348387 5.337890 5.714295 3.891891 3.408592 5.372223 4.784184 3.454444 2.179421 2.175169 1.095102 4.366682 2.536355 2.491305 0.000000 1.6611388 0.3235086 0.2707749 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 127 127 127 127 127 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 16359 LenC2= 3036 LenP2D= 11144. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 7.09D-04 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 127 127 127 127 127 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -522.995553338912 -522.775921817636 0.219631521277 -523.074881050046 -0.298959232410 -523.208841129497 -0.133960079451 -523.212977478434 -0.004136348938 -523.216364244534 -0.003386766100 -523.216466421712 -0.000102177178 -523.216494607327 -0.000028185614 -523.216498824662 -0.000004217336 -523.216499134634 -0.000000309972 -523.216499173225 -0.000000038591 -523.216499175612 -0.000000002387 -523.216499175825 -0.000000000213 -523.216499175953 -0.000000000128 -523.216499175958 -0.000000000005 -523.216499176 15 5.136275776308e+02 -2.439927018085e+03 7.915487574665e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=36326793. IVT= 70053 IEndB= 70053 NGot= 939524096 MDV= 904295739 LenX= 904295739 LenY= 904278657 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.48979387e+00 -6.11491120e-06 4.89239545e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 53 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 -0.089267954 0.000000130 -0.000032878 -0.023621979 -0.076602916 0.000012562 -0.023621947 0.076602944 0.000012030 0.091197119 -0.000000316 0.000121096 -0.016921786 0.011664088 0.000046241 -0.016921595 -0.011664584 0.000046131 0.022440590 0.070661411 -0.000100317 0.022440975 -0.070660970 -0.000099784 0.010117920 -0.011841442 0.000002591 0.010117978 0.011841645 0.000002602 0.005359787 -0.016292993 -0.000005714 0.005358852 0.016292865 -0.000006145 -0.000876100 -0.002340760 0.000000211 -0.000875986 0.002340789 0.000000192 0.002536870 -0.000482315 0.000000520 0.002537255 0.000482424 0.000000662 0.091197119 0.029606836 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -523.239366607804 -523.239664384807 -0.000297777003 -523.239516665744 0.000147719063 -523.239683714594 -0.000167048850 -523.239691142218 -0.000007427624 -523.239691802491 -0.000000660273 -523.239691819233 -0.000000016742 -523.239691820284 -0.000000001051 -523.239691820364 -0.000000000080 -523.239691820373 -0.000000000009 -523.239691820371 0.000000000002 -523.239691820 11 5.128914603507e+02 -2.421877362175e+03 7.830352195074e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=36326793. IVT= 70053 IEndB= 70053 NGot= 939524096 MDV= 904295739 LenX= 904295739 LenY= 904278657 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= 8385 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 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 -18.786146 -18.786145 -14.084681 -10.043389 -10.043364 -9.955636 -9.955349 -9.947972 -9.947950 -9.946270 -9.945980 -0.999702 -0.986161 -0.891754 -0.816284 -0.734856 -0.720755 -0.667863 -0.632321 -0.595054 -0.570022 -0.532938 -0.479651 -0.457340 -0.445479 -0.438699 -0.422927 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5.153125 5.213303 2.875458 57.396338 57.403234 57.407410 57.376611 57.403375 57.385856 57.394377 57.386844 80.068349 105.842581 105.841530 5.128914603507D+02 PT566S 2017-10-18T12:17:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 I O O N C C C C C C C C H H H H 0.393407 -0.146026 -0.146027 -0.811173 0.193000 0.192999 0.215490 0.215490 -0.359462 -0.359462 -0.210151 -0.210152 0.272513 0.272513 0.243520 0.243520 0.00000 -9.95564 -9.95535 -9.94797 -9.94795 -9.94627 -9.94598 -0.99970 -0.98616 -0.89175 -0.81628 -0.73486 -0.72076 -0.66786 -0.63232 -0.59505 -0.57002 -0.53294 -0.47965 -0.45734 -0.44548 -0.43870 -0.42293 -0.40894 -0.39213 -0.39148 -0.37024 -0.35753 -0.35615 -0.34508 -0.29235 -0.26807 -0.26636 -0.26267 -0.25782 -0.23757 -0.23418 -0.13504 -0.13368 -0.08781 -0.03204 0.00366 0.03645 0.04489 0.05233 0.08280 0.08803 0.10020 0.10999 0.12076 0.12299 0.14121 0.17717 0.17743 0.20500 0.22106 0.23384 0.23616 0.24289 0.25988 0.26650 0.27889 0.28029 0.30408 0.31372 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5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.03821 0.93958 0.54410 1.11110 1.09856 0.18180 0.83672 0.85437 0.00739 0.02848 0.02622 1.13256 0.85909 0.98205 0.85897 1.28529 1.07872 0.99773 0.39573 0.23278 0.35502 1.13256 0.85909 0.98205 0.85897 1.28529 1.07872 0.99773 0.39573 0.23278 0.35502 1.15956 0.83072 0.83291 0.86476 0.85861 0.96690 1.14352 0.34472 0.15733 0.48840 1.17432 0.81382 0.75405 0.47616 0.90226 0.92151 0.79531 -0.03319 -0.22258 0.22992 1.17432 0.81382 0.75405 0.47616 0.90226 0.92151 0.79531 -0.03319 -0.22258 0.22992 1.17456 0.81391 0.79700 0.20553 0.89538 0.84922 0.73659 0.11966 0.06559 0.15688 1.17456 0.81391 0.79700 0.20553 0.89538 0.84922 0.73659 0.11966 0.06559 0.15688 1.17440 0.81402 0.75624 0.56174 0.90950 0.96219 0.73580 0.04135 0.18025 0.21138 1.17440 0.81402 0.75624 0.56174 0.90950 0.96219 0.73580 0.04135 0.18025 0.21138 1.17444 0.81416 0.75994 0.52549 0.93742 0.91819 0.73863 0.10672 -0.00516 0.23719 1.17444 0.81416 0.75994 0.52549 0.93742 0.91819 0.73863 0.10673 -0.00516 0.23719 0.51018 0.21710 0.51018 0.21710 0.51380 0.24423 0.51380 0.24423 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 I O O N C C C C C C C C H H H H 0.333484 -0.177926 -0.177927 -0.647423 0.188421 0.188421 0.185669 0.185669 -0.346869 -0.346869 -0.207014 -0.207014 0.272718 0.272718 0.241971 0.241971 0.00000 1.43244507e+00 -5.07121420e-06 3.60502155e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6409 0.0000 0.0000 3.6409 -65.1078 -91.5218 -84.0417 -0.0001 0.0010 0.0000 15.1159 -11.2980 -3.8179 -0.0001 0.0010 0.0000 133.4517 0.0043 -0.0001 94.8763 0.0012 0.0018 47.9445 0.0014 -0.0002 -0.0002 -2380.3506 -886.4974 -103.3153 -0.0015 -0.0364 -0.0031 0.0014 -0.0622 0.0012 -642.4742 -541.5412 -154.9289 0.0003 -0.0156 -0.0002 0 -523.2396918 5.51E-9 6.247E-5 11.2383331,-8.3998189,-2.8385142,-0.0000754,0.0007345,0.0000177 C01 [X(C8H4I1N1O2)] 1.4324451 -0.0000051 0.0000036 @ 0.000282211 0.000000008 -0.000000424 0.000018304 -0.000091700 -0.000003521 0.000018253 0.000091829 -0.000003516 -0.000200796 0.000000025 0.000000567 -0.000079550 -0.000028279 -0.000001799 -0.000079575 0.000028287 -0.000001791 0.000000779 0.000117489 0.000005142 0.000000818 -0.000117668 0.000005125 -0.000013424 -0.000003091 -0.000000147 -0.000013393 0.000003094 -0.000000146 0.000020004 -0.000050469 0.000000350 0.000020011 0.000050456 0.000000361 -0.000006067 -0.000018880 -0.000000003 -0.000006069 0.000018893 -0.000000005 0.000019245 0.000004500 -0.000000096 0.000019248 -0.000004495 -0.000000096 268.99556999999993 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:16IO1O1NC3C3C3C3C3C3C3C3HHHH/rB:;;s1;;s5;s2s4s5;s3s4s6;s5;s6;s9;s10s11;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000192981 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8H4INO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.99556999999993 0 1 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:16IO1O1NC3C3C3C3C3C3C3C3HHHH/rB:;;s1;;s5;s2s4s5;s3s4s6;s5;s6;s9;s10s11;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-559.inp" -scrdir="/scratch/" chk=000192981-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 000192981 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 127 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000282 0.000063 0.001585 0.000284 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.119281e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 602.7109869943 129 299 129 41 41 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.99556999999993 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:16IO1O1NC3C3C3C3C3C3C3C3HHHH/rB:;;s1;;s5;s2s4s5;s3s4s6;s5;s6;s9;s10s11;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 3.404368 0.000000 3.404368 4.740066 0.000000 2.085157 2.397031 2.397030 0.000000 4.354057 2.488478 3.592443 2.321564 0.000000 4.354057 3.592443 2.488477 2.321564 1.416252 0.000000 3.117703 1.249265 3.594989 1.437173 1.500454 2.376241 0.000000 3.117703 3.594990 1.249264 1.437173 2.376241 1.500454 2.397285 0.000000 5.677531 3.185802 4.880226 3.698811 1.402485 2.459779 2.624641 3.714963 0.000000 5.677531 4.880226 3.185802 3.698811 2.459779 1.402485 3.714963 2.624641 2.883350 0.000000 6.744853 4.575766 5.259085 4.676382 2.411409 2.796931 3.860611 4.278216 1.419778 2.470569 0.000000 6.744853 5.259086 4.575766 4.676383 2.796931 2.411410 4.278216 3.860612 2.470569 1.419778 1.417775 0.000000 6.036722 3.038924 5.768416 4.235995 2.176688 3.452620 2.923889 4.550508 1.094188 3.977481 2.201923 3.469698 0.000000 6.036723 5.768417 3.038924 4.235995 3.452620 2.176688 4.550508 2.923890 3.977481 1.094188 3.469699 2.201924 5.071568 0.000000 7.762625 5.337890 6.348387 5.714295 3.408592 3.891891 4.784184 5.372223 2.179422 3.454444 1.095102 2.175168 2.536355 4.366683 0.000000 7.762625 6.348387 5.337890 5.714294 3.891890 3.408592 5.372223 4.784184 3.454443 2.179422 2.175168 1.095102 4.366682 2.536355 2.491304 0.000000 C8H4INO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.99556999999993 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:16IO1O1NC3C3C3C3C3C3C3C3HHHH/rB:;;s1;;s5;s2s4s5;s3s4s6;s5;s6;s9;s10s11;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; 1.6611385 0.3235086 0.2707749 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= 16359 LenC2= 3036 LenP2D= 11144. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 7.09D-04 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 127 127 127 127 127 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -523.007769210521 -522.337096212925 0.670672997596 -522.905790572632 -0.568694359707 -523.227796994438 -0.322006421806 -523.231109465538 -0.003312471099 -523.239046985787 -0.007937520249 -523.239630754485 -0.000583768698 -523.239681842316 -0.000051087831 -523.239691287302 -0.000009444986 -523.239691764538 -0.000000477236 -523.239691815765 -0.000000051227 -523.239691820033 -0.000000004268 -523.239691820000 0.000000000033 -523.239691820256 -0.000000000255 -523.239691820256 0.000000000000 -523.239691820 15 5.128914597966e+02 -2.421877352938e+03 7.830352143266e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=36327001. IVT= 70261 IEndB= 70261 NGot= 939524096 MDV= 904295531 LenX= 904295531 LenY= 904278449 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523803 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=36261840. 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 50 vectors produced by pass 0 Test12= 7.07D-15 1.96D-09 XBig12= 4.62D+02 1.41D+01. AX will form 50 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.07D-15 1.96D-09 XBig12= 2.44D+02 3.79D+00. 48 vectors produced by pass 2 Test12= 7.07D-15 1.96D-09 XBig12= 7.94D-01 3.08D-01. 48 vectors produced by pass 3 Test12= 7.07D-15 1.96D-09 XBig12= 9.83D-04 4.84D-03. 46 vectors produced by pass 4 Test12= 7.07D-15 1.96D-09 XBig12= 3.36D-07 9.47D-05. 13 vectors produced by pass 5 Test12= 7.07D-15 1.96D-09 XBig12= 1.77D-11 7.68D-07. 2 vectors produced by pass 6 Test12= 7.07D-15 1.96D-09 XBig12= 8.17D-16 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 5.85D-15 Solved reduced A of dimension 255 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.131 0.000 124.851 0.006 0.002 39.484 356.463 0.000 343.572 0.011 -0.001 57.582 (Enter /mnt/data/applications/G09/g09/l716.exe) PT528.200S 2017-10-18T12:20:18.000+02:00 -18.78615 -18.78614 -14.08468 -10.04339 -10.04336 -9.95564 -9.95535 -9.94797 -9.94795 -9.94627 -9.94598 -0.99970 -0.98616 -0.89175 -0.81628 -0.73486 -0.72076 -0.66786 -0.63232 -0.59505 -0.57002 -0.53294 -0.47965 -0.45734 -0.44548 -0.43870 -0.42293 -0.40894 -0.39213 -0.39148 -0.37024 -0.35753 -0.35615 -0.34508 -0.29235 -0.26807 -0.26636 -0.26267 -0.25782 -0.23757 -0.23418 -0.13504 -0.13368 -0.08781 -0.03204 0.00366 0.03645 0.04489 0.05233 0.08280 0.08803 0.10020 0.10999 0.12076 0.12299 0.14121 0.17717 0.17743 0.20500 0.22106 0.23384 0.23616 0.24289 0.25988 0.26650 0.27889 0.28029 0.30409 0.31372 0.32717 0.34000 0.34395 0.34887 0.35991 0.39415 0.39839 0.40978 0.41433 0.41780 0.41786 0.43121 0.46316 0.49587 0.51631 0.51879 0.54826 0.54920 0.58124 0.59220 0.60517 0.63289 0.65278 0.68511 0.70113 0.73268 0.73681 0.74879 0.77129 0.77237 0.81794 0.84655 0.88172 0.91267 0.91925 0.97371 0.97594 1.01591 1.04401 1.08823 1.14884 1.18023 1.18834 1.27347 1.33016 1.42787 1.64597 1.72215 12.57595 22.22370 22.45313 22.50712 22.54450 22.54800 22.64696 22.65759 22.75365 31.43294 41.50988 41.54211 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 I O O N C C C C C C C C H H H H 0.333484 -0.177927 -0.177926 -0.647422 0.188422 0.188421 0.185669 0.185669 -0.346869 -0.346870 -0.207014 -0.207014 0.272718 0.272718 0.241971 0.241972 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 I O O N C C C C C C C C 0.333484 -0.177927 -0.177926 -0.647422 0.188422 0.188421 0.185669 0.185669 -0.074152 -0.074152 0.034957 0.034957 0.00000 1.43244427e+00 4.17798075e-07 3.81313021e-06 1.96130792e+02 8.06248079e-05 1.24850595e+02 6.18590030e-03 2.10839221e-03 3.94843949e+01 -5.9736 -0.0002 0.0003 0.0003 2.3081 4.4375 65.0126 115.6056 136.3196 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 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 64.9910 115.6035 136.3178 161.9105 205.9914 232.4314 238.0953 338.6072 405.2524 455.4256 514.3604 556.3168 642.8787 656.6850 674.6958 696.6061 780.2171 782.4262 791.9350 837.5242 908.5791 975.3067 1007.3233 1010.1883 1025.5001 1073.6050 1129.1466 1165.1600 1177.0203 1237.6066 1281.7369 1413.5210 1451.9000 1455.1569 1614.6655 1615.7075 1644.0814 1682.5555 3142.2461 3156.2537 3168.4869 3177.3439 9.3034 11.6545 4.9676 10.9980 19.2852 7.8230 7.2274 10.3560 3.0802 4.8525 7.5168 10.7103 9.7135 4.8467 8.1801 3.5176 7.2701 5.3118 1.5277 7.7868 1.3939 1.4090 1.3480 2.2543 9.6061 3.1739 3.8271 1.9152 1.1609 5.3210 1.4875 7.2707 2.4285 2.6651 7.5497 7.7429 12.7700 12.9199 1.0866 1.0909 1.0957 1.1003 0.0232 0.0918 0.0544 0.1699 0.4821 0.2490 0.2414 0.6996 0.2980 0.5930 1.1717 1.9530 2.3653 1.2314 2.1939 1.0057 2.6075 1.9159 0.5645 3.2181 0.6780 0.7897 0.8059 1.3554 5.9520 2.1554 2.8749 1.5319 0.9476 4.8019 1.4398 8.5592 3.0162 3.3249 11.5970 11.9092 20.3370 21.5501 6.3214 6.4027 6.4809 6.5448 5.4496 1.9886 0.0000 1.4302 0.9571 0.3376 0.5467 5.0319 0.9842 0.0000 9.1139 0.7864 35.2599 0.0000 1.1698 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