Gaussian 09 GINC-KIMIK2063 CBGUSER 000235269 EM64L-G09RevD.01 17-Dec-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 290.97966999999994 0 1 AuxInfo=1/0/N:11,12,10,13,8,9,1,6,7,2,4,3,5/E:(1,2)(5,6)(8,9)(10,11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1,13.1/rA:16IO1O1O1O1NNC3C3C3C3C3C3HHH/rB:;;;;s2s4;s3s5;s6;s7;s8s9;s8;s9;s1s11s12;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15405.inp" -scrdir="/scratch/" chk=000235269.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000235269 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 127 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 5 0 0 0 0 2 2 0 0 0 0 0 0 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 1 2 3 4 5 6 7 8 8 9 9 10 11 11 12 12 13 6 7 6 7 8 9 10 11 10 12 14 13 15 13 16 2.0952 1.2163 1.2161 1.2171 1.217 1.4866 1.4867 1.4003 1.4059 1.4003 1.406 1.1046 1.3947 1.1025 1.3947 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 3 3 5 6 6 10 7 7 10 8 8 9 8 8 13 9 9 13 1 1 11 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 8 8 5 9 9 10 11 11 10 12 12 9 14 14 13 15 15 13 16 16 11 12 12 125.8978 117.1216 116.9806 125.9339 117.1033 116.9628 119.3061 119.1873 121.5066 119.3093 119.1922 121.4985 118.1115 120.9446 120.9439 118.8757 119.4853 121.639 118.8814 119.483 121.6356 119.4368 119.437 121.1263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 3 3 5 5 6 6 11 11 6 6 10 10 7 7 12 12 7 7 10 10 8 8 15 15 9 9 16 16 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 10 11 10 11 10 12 10 12 9 14 9 14 13 15 13 15 8 14 8 14 13 16 13 16 1 12 1 12 1 11 1 11 -0.0207 179.981 179.9875 -0.0108 -0.0307 179.9679 -179.9948 0.0038 -179.9966 0.0022 0.0017 -179.9995 179.9956 0.0 -0.0028 -179.9983 179.9999 0.0011 0.0014 -179.9975 179.9982 -0.0001 -0.0032 179.9985 -179.9992 0.0008 -0.0038 179.9962 -179.9979 0.0021 0.0004 -179.9996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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= 3486 NPrTT= 18222 LenC2= 3270 LenP2D= 11757. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 5.35D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00545 0.00546 0.00546 0.01596 0.01638 0.02043 0.02051 0.02085 0.02086 0.02097 0.02136 0.02158 0.09680 0.14332 0.15841 0.16000 0.16000 0.18425 0.23425 0.23519 0.24828 0.25000 0.25000 0.25000 0.25012 0.25047 0.25103 0.30452 0.33240 0.33412 0.33715 0.33840 0.41185 0.42079 0.44983 0.45385 0.46315 0.47313 0.64677 0.96707 0.96896 0.97118 RFO step: Lambda=-1.73017575D-05. 1 2 3 0.00215035 0.00000393 0.00000000 0.00000431 0.00000217 0.00000217 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 4.03548 2.43203 2.43202 2.43418 2.43416 2.82538 2.82541 2.65777 2.66620 2.65777 2.66621 2.06515 2.66606 2.06561 2.66607 2.06560 2.18225 2.04972 2.05121 2.18217 2.04976 2.05125 2.06807 2.06563 2.14948 2.06807 2.06564 2.14947 2.03104 2.12608 2.12607 2.06195 2.08188 2.13936 2.06195 2.08188 2.13936 2.08535 2.08535 2.11248 0.00023 -3.14136 3.14144 -0.00016 -0.00035 3.14121 -3.14113 0.00042 -3.14156 -0.00001 0.00003 3.14158 3.14156 0.00000 -0.00004 -3.14159 3.14154 -0.00001 -0.00001 -3.14157 -3.14155 0.00002 0.00000 3.14158 -3.14156 0.00002 -0.00001 3.14158 3.14157 -0.00001 0.00000 -3.14158 0.00125 -0.00001 0.00000 -0.00007 -0.00006 0.00002 0.00000 0.00018 0.00058 0.00018 0.00057 -0.00033 0.00049 -0.00029 0.00049 -0.00029 -0.00103 0.00063 0.00040 -0.00100 0.00061 0.00039 0.00021 0.00035 -0.00056 0.00021 0.00034 -0.00055 0.00066 -0.00033 -0.00033 0.00053 -0.00028 -0.00025 0.00053 -0.00028 -0.00025 0.00031 0.00031 -0.00061 -0.00002 -0.00002 0.00002 0.00002 0.00004 0.00004 -0.00004 -0.00004 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 0.00242 -0.00051 -0.00051 -0.00052 -0.00052 0.00220 0.00221 -0.00012 0.00000 -0.00012 0.00000 -0.00021 0.00042 -0.00021 0.00041 -0.00021 0.00010 0.00002 -0.00012 0.00012 0.00001 -0.00013 -0.00010 0.00000 0.00010 -0.00010 0.00000 0.00010 -0.00003 0.00001 0.00001 0.00010 0.00003 -0.00014 0.00010 0.00004 -0.00014 0.00019 0.00019 -0.00038 0.00009 0.00009 -0.00009 -0.00009 0.00055 0.00056 -0.00056 -0.00055 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00395 0.00116 0.00118 0.00113 0.00114 -0.00372 -0.00376 0.00050 0.00113 0.00050 0.00113 -0.00060 0.00029 -0.00046 0.00028 -0.00046 -0.00415 0.00236 0.00179 -0.00405 0.00232 0.00174 0.00091 0.00120 -0.00211 0.00091 0.00119 -0.00210 0.00217 -0.00109 -0.00109 0.00178 -0.00112 -0.00066 0.00177 -0.00112 -0.00065 0.00076 0.00075 -0.00151 -0.00420 -0.00419 0.00416 0.00416 0.00108 0.00111 -0.00119 -0.00116 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00637 0.00066 0.00067 0.00061 0.00062 -0.00151 -0.00156 0.00038 0.00114 0.00038 0.00112 -0.00081 0.00071 -0.00068 0.00069 -0.00067 -0.00405 0.00237 0.00165 -0.00394 0.00233 0.00161 0.00081 0.00120 -0.00202 0.00081 0.00118 -0.00200 0.00215 -0.00108 -0.00107 0.00188 -0.00109 -0.00079 0.00187 -0.00108 -0.00079 0.00095 0.00094 -0.00189 -0.00410 -0.00410 0.00407 0.00407 0.00163 0.00167 -0.00175 -0.00171 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00002 -0.00001 -0.00002 -0.00004 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 4.04185 2.43269 2.43269 2.43479 2.43478 2.82387 2.82385 2.65815 2.66734 2.65815 2.66734 2.06434 2.66676 2.06494 2.66676 2.06494 2.17820 2.05209 2.05286 2.17823 2.05209 2.05286 2.06889 2.06683 2.14747 2.06889 2.06683 2.14747 2.03319 2.12500 2.12500 2.06383 2.08080 2.13856 2.06382 2.08080 2.13857 2.08630 2.08629 2.11059 -0.00387 3.13772 -3.13768 0.00392 0.00128 -3.14031 3.14030 -0.00129 -3.14155 0.00001 0.00004 -3.14158 3.14155 -0.00001 -0.00004 3.14158 3.14157 0.00001 -0.00003 -3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14157 0.00002 -0.00001 3.14158 3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001251 0.000358 0.009183 0.002150 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.690876e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 6 7 8 8 9 9 10 11 11 12 12 13 6 7 6 7 8 9 10 11 10 12 14 13 15 13 16 2.1355 1.287 1.287 1.2881 1.2881 1.4951 1.4951 1.4064 1.4109 1.4064 1.4109 1.0928 1.4108 1.0931 1.4108 1.0931 -DE/DX = 0.0013|-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 = 0.0002|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 4 3 3 5 6 6 10 7 7 10 8 8 9 8 8 13 9 9 13 1 1 11 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 8 8 5 9 9 10 11 11 10 12 12 9 14 14 13 15 15 13 16 16 11 12 12 125.0339 117.4405 117.5257 125.0291 117.4429 117.528 118.4918 118.3518 123.1564 118.492 118.3526 123.1554 116.3699 121.8152 121.8149 118.1408 119.2831 122.5761 118.1413 119.2827 122.576 119.4817 119.4819 121.0363 -DE/DX = -0.001|-DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = -0.001|-DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006 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 2 2 4 4 3 3 5 5 6 6 11 11 6 6 10 10 7 7 12 12 7 7 10 10 8 8 15 15 9 9 16 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 10 11 10 11 10 12 10 12 9 14 9 14 13 15 13 15 8 14 8 14 13 16 13 16 1 12 1 12 1 11 1 0.0131 180.0131 -180.0089 -0.0089 -0.0202 -180.0221 180.0263 0.0243 -179.9982 -0.0005 0.0018 -180.0005 179.998 0.0001 -0.0021 180.0001 179.9971 -0.0006 -0.0009 -179.9985 -179.9978 0.0013 0.0002 -180.0008 -179.9981 0.0013 -0.0003 179.999 179.999 -0.0004 0.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.97966999999994 AuxInfo=1/0/N:11,12,10,13,8,9,1,6,7,2,4,3,5/E:(1,2)(5,6)(8,9)(10,11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1,13.1/rA:16IO1O1O1O1NNC3C3C3C3C3C3HHH/rB:;;;;s2s4;s3s5;s6;s7;s8s9;s8;s9;s1s11s12;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 6.604695 0.000000 6.604557 4.871552 0.000000 5.516484 2.167195 6.235900 0.000000 5.516279 6.236012 2.167283 7.018342 0.000000 5.518609 1.216257 5.074856 1.217148 6.037760 0.000000 5.518774 5.075219 1.216112 6.038082 1.217003 4.983401 0.000000 4.355327 2.310368 4.127622 2.309382 4.710534 1.486599 3.765682 0.000000 4.355403 4.127897 2.310107 4.710787 2.309125 3.765577 1.486689 2.401945 0.000000 4.906537 2.729978 2.729737 3.568981 3.568827 2.491690 2.491836 1.400260 1.400293 0.000000 3.034355 3.573606 4.960241 2.728167 4.948891 2.495018 4.281694 1.405930 2.795034 2.448470 0.000000 3.034370 4.960405 3.573457 4.949052 2.727966 4.281463 2.495180 2.794894 1.405955 2.448423 2.429344 0.000000 2.095172 4.720886 4.720734 4.121355 4.121171 3.769748 3.769951 2.411592 2.411697 2.811365 1.394728 1.394743 0.000000 6.011138 2.439227 2.439039 3.923509 3.923452 2.718401 2.718542 2.184389 2.184411 1.104601 3.451328 3.451304 3.915966 0.000000 3.130747 3.900113 6.037017 2.409126 6.032977 2.694827 5.383983 2.172060 3.897295 3.438276 1.102456 3.435907 2.184913 4.349290 0.000000 3.130704 6.037196 3.900053 6.033134 2.408963 5.383755 2.694966 3.897157 2.172058 3.438244 3.435884 1.102458 2.184893 4.349294 4.359187 0.000000 0.6036483 0.3092578 0.2044930 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.03714 0.96689 1.08313 0.68934 1.06325 0.82842 0.24440 0.83815 0.02696 0.00622 0.02091 1.13261 0.85890 0.98477 0.90736 1.37983 0.92691 1.03937 0.42509 0.15885 0.34553 1.13261 0.85890 0.98476 0.90728 1.37980 0.92704 1.03939 0.42502 0.15881 0.34550 1.13261 0.85891 0.98417 0.90661 1.06604 1.24047 1.04078 0.24069 0.34638 0.34772 1.13261 0.85891 0.98416 0.90653 1.06630 1.24031 1.04080 0.24072 0.34624 0.34768 1.15949 0.83052 0.90168 0.55291 1.01496 0.98469 0.98779 0.15669 0.08371 0.28999 1.15949 0.83052 0.90170 0.55271 1.01501 0.98474 0.98782 0.15673 0.08371 0.28993 1.17438 0.81392 0.77100 0.35075 0.83179 0.91253 0.84027 -0.10591 -0.22908 0.22843 1.17438 0.81392 0.77099 0.35092 0.83180 0.91251 0.84022 -0.10581 -0.22900 0.22846 1.17434 0.81398 0.75260 0.61220 0.90627 0.98774 0.73439 0.16271 0.17463 0.18613 1.17438 0.81397 0.75879 0.56147 0.96442 0.91620 0.73683 0.16034 0.03221 0.17633 1.17438 0.81397 0.75879 0.56148 0.96441 0.91620 0.73682 0.16030 0.03215 0.17635 1.17445 0.81400 0.74324 0.67794 0.94141 0.82329 0.80314 0.01322 0.02423 0.28803 0.49196 0.17467 0.49928 0.19201 0.49928 0.19203 0.0028 3.3764 -0.0004 3.3764 -107.9605 -88.3519 -86.1424 -0.0044 -0.0028 0.0006 -13.8089 5.7997 8.0091 -0.0044 -0.0028 0.0006 0.0318 -119.1088 -0.0101 0.0050 -29.0135 -0.0096 -0.0009 -66.4827 -0.0005 0.0108 -2287.3603 -2417.3314 -99.4804 -0.0723 -0.1020 -0.0246 -0.0387 -0.0718 -0.0564 -811.8723 -317.3857 -468.0376 -0.0145 -0.0463 -0.0105 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.97966999999994 AuxInfo=1/0/N:11,12,10,13,8,9,1,6,7,2,4,3,5/E:(1,2)(5,6)(8,9)(10,11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1,13.1/rA:16IO1O1O1O1NNC3C3C3C3C3C3HHH/rB:;;;;s2s4;s3s5;s6;s7;s8s9;s8;s9;s1s11s12;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 6.726372 0.000000 6.726421 4.886748 0.000000 5.580545 2.284483 6.338612 0.000000 5.580646 6.338560 2.284419 7.153828 0.000000 5.570394 1.286977 5.102061 1.288112 6.110779 0.000000 5.570433 5.102003 1.286969 6.110766 1.288104 4.987864 0.000000 4.405518 2.380158 4.164856 2.382167 4.772249 1.495127 3.762671 0.000000 4.405535 4.164790 2.380196 4.772212 2.382204 3.762654 1.495144 2.390241 0.000000 4.981765 2.760712 2.760777 3.644412 3.644437 2.493924 2.493940 1.406431 1.406430 0.000000 3.084825 3.645597 5.029317 2.762220 5.020176 2.495900 4.298987 1.410891 2.803881 2.477744 0.000000 3.084834 5.029250 3.645636 5.020107 2.762301 4.298953 2.495931 2.803864 1.410898 2.477738 2.456271 0.000000 2.135484 4.799855 4.799911 4.172302 4.172389 3.783675 3.783714 2.420459 2.420477 2.846281 1.410817 1.410824 0.000000 6.074593 2.450898 2.450966 4.000270 4.000274 2.723186 2.723194 2.189261 2.189257 1.092828 3.469425 3.469421 3.939109 0.000000 3.191242 3.957169 6.091027 2.403678 6.096410 2.680168 5.391487 2.166587 3.896346 3.451138 1.093076 3.460039 2.201328 4.350577 0.000000 3.191251 6.090954 3.957189 6.096333 2.403771 5.391448 2.680192 3.896323 2.166584 3.451127 3.460032 1.093071 2.201329 4.350569 4.387560 0.000000 0.5913361 0.2999781 0.1990183 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= 136 136 136 136 136 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= 3486 NPrTT= 18222 LenC2= 3262 LenP2D= 11685. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 6.00D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 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= 136 136 136 136 136 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -650.900707392489 -651.045581732027 -0.144874339538 -651.276793274117 -0.231211542090 -651.288996347268 -0.012203073151 -651.293005872184 -0.004009524916 -651.301295113587 -0.008289241403 -651.302034176758 -0.000739063171 -651.302101712297 -0.000067535539 -651.302104642309 -0.000002930013 -651.302105061034 -0.000000418725 -651.302105060239 0.000000000795 -651.302105089731 -0.000000029492 -651.302105090472 -0.000000000741 -651.302105090501 -0.000000000029 -651.302105090510 -0.000000000009 -651.302105091 15 6.417318331106e+02 -2.963696443245e+03 9.488145955741e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=46074831. IVT= 76533 IEndB= 76533 NGot= 402653184 MDV= 357892321 LenX= 357892321 LenY= 357873111 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.08591824e-03 1.32839403e+00 -1.60566022e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 53 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 0.000001146 0.015143879 0.000001258 0.005513409 -0.097825319 -0.000023424 -0.005429442 -0.098036348 0.000001711 -0.081336341 0.054278661 0.000024890 0.081566296 0.054304646 -0.000019601 0.061385406 0.035325153 -0.000010509 -0.061673998 0.035497305 0.000047480 0.013626777 0.009303800 0.000008328 -0.013699081 0.009339236 -0.000024255 0.000028043 -0.018863744 -0.000003243 -0.020065683 0.000200896 0.000005406 0.020079659 0.000187644 -0.000005558 0.000006363 0.002001936 0.000000613 -0.000002137 0.007152845 -0.000000200 0.004739001 -0.004006011 -0.000001786 -0.004739417 -0.004004579 -0.000001110 0.098036348 0.032453426 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -651.328003134822 -651.328092070477 -0.000088935654 -651.328014692157 0.000077378320 -651.328120388409 -0.000105696252 -651.328148327368 -0.000027938959 -651.328149336843 -0.000001009475 -651.328149366909 -0.000000030066 -651.328149373225 -0.000000006316 -651.328149374346 -0.000000001121 -651.328149374287 0.000000000060 -651.328149374433 -0.000000000147 -651.328149374435 -0.000000000002 -651.328149374 12 6.407088369442e+02 -2.937386189922e+03 9.364724511858e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=46074831. IVT= 76533 IEndB= 76533 NGot= 402653184 MDV= 357892321 LenX= 357892321 LenY= 357873111 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= 9453 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 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 -18.833016 -18.833011 -18.832829 -18.832825 -14.243704 -14.243698 -10.020493 -10.020479 -10.014994 -9.985794 -9.985774 -9.984282 -1.143512 -1.143332 -0.989440 -0.989295 -0.872840 -0.798276 -0.779468 -0.694846 -0.685011 -0.681466 -0.583177 -0.564025 -0.537057 -0.504838 -0.503603 -0.501137 -0.498858 -0.494710 -0.470152 -0.456926 -0.430496 -0.405004 -0.401748 -0.370982 -0.322447 -0.306869 -0.299149 -0.298245 -0.290323 -0.285852 -0.272756 -0.270361 -0.269537 -0.259840 -0.173664 -0.167768 -0.107704 -0.099690 -0.080472 0.016321 0.017728 0.023054 0.029969 0.045118 0.052358 0.101046 0.103430 0.111435 0.118754 0.119832 0.163646 0.168430 0.178585 0.203873 0.223294 0.226205 0.249177 0.269355 0.273737 0.275362 0.282872 0.291769 0.306615 0.341771 0.344227 0.346694 0.347413 0.368548 0.404975 0.415000 0.422270 0.431535 0.444332 0.464172 0.501227 0.508163 0.509771 0.522239 0.527156 0.547741 0.583280 0.588383 0.615218 0.622475 0.634405 0.660738 0.660751 0.696529 0.713091 0.736243 0.741698 0.748017 0.775931 0.787521 0.815443 0.886234 0.914335 0.929196 0.956443 1.013011 1.013438 1.068077 1.092079 1.223591 1.227282 1.322262 1.366336 1.367769 1.520038 1.525705 1.703099 1.739939 12.924257 22.188349 22.490760 22.493628 22.593041 22.614276 22.704998 31.290872 31.324862 41.414735 41.419734 41.513275 41.533872 29.116544 29.116548 29.116631 29.116660 22.046398 22.047124 15.953548 15.955221 15.957234 15.952661 15.954627 15.952978 2.503111 2.505350 2.816962 2.820906 1.584833 1.896024 1.617850 1.959869 1.924852 0.861203 1.705392 2.411966 1.802852 1.780339 1.662041 1.953727 1.753991 1.851500 2.535642 2.330486 1.238092 1.474884 1.127335 1.251748 1.092709 1.473187 2.426194 2.387271 2.371785 2.285837 0.904922 2.595909 2.385105 0.774370 2.331262 2.541904 1.347838 1.677507 2.057631 2.753454 0.703819 0.638913 0.609222 1.502315 3.024840 1.742901 1.917658 2.234275 1.690055 2.169094 1.781166 2.904048 2.900139 2.327448 1.859113 1.280080 1.170812 1.472836 2.043997 1.388268 1.626107 1.377750 1.708834 2.449333 1.538591 2.263149 1.576583 2.760210 2.021277 2.242712 1.419316 1.977936 1.734523 2.023488 2.428139 2.509638 2.662502 2.365592 2.106663 3.250858 2.537732 2.073792 2.370950 2.369110 2.645267 2.627322 2.425291 2.208950 2.267726 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.03813 0.96512 1.08277 0.67874 1.06369 0.83258 0.25404 0.84149 0.02637 0.00573 0.02074 1.13278 0.85879 0.99460 0.93126 1.37516 0.87475 1.03059 0.44426 0.17538 0.36107 1.13278 0.85879 0.99459 0.93126 1.37516 0.87476 1.03059 0.44426 0.17538 0.36107 1.13278 0.85879 0.99398 0.93037 1.02771 1.22129 1.03266 0.25830 0.36496 0.36354 1.13278 0.85879 0.99398 0.93037 1.02765 1.22135 1.03265 0.25827 0.36498 0.36354 1.15966 0.83047 0.89578 0.64223 0.98719 0.95806 0.96337 0.14766 0.08013 0.30914 1.15966 0.83047 0.89578 0.64222 0.98718 0.95806 0.96337 0.14766 0.08014 0.30914 1.17441 0.81395 0.77125 0.36042 0.82078 0.90913 0.83878 -0.12521 -0.22739 0.22764 1.17441 0.81395 0.77125 0.36042 0.82078 0.90912 0.83877 -0.12522 -0.22740 0.22764 1.17435 0.81398 0.75534 0.60946 0.89991 0.99102 0.73306 0.15277 0.16782 0.18340 1.17440 0.81398 0.76062 0.56528 0.96573 0.90991 0.73405 0.15850 0.02690 0.17912 1.17440 0.81398 0.76062 0.56528 0.96573 0.90991 0.73405 0.15852 0.02690 0.17912 1.17451 0.81401 0.74367 0.68947 0.93105 0.80780 0.79366 0.01429 0.05025 0.28405 0.49487 0.16366 0.50162 0.18355 0.50162 0.18354 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 I O O O O N N C C C C C C H H H 0.190593 -0.178632 -0.178633 -0.184362 -0.184362 0.026326 0.026319 0.436240 0.436262 -0.481113 -0.288495 -0.288512 -0.302769 0.341469 0.314836 0.314835 0.00000 -4.05009422e-05 1.45343934e+00 -4.53591100e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 3.6943 -0.0012 3.6943 -109.6781 -87.9902 -86.7419 0.0009 -0.0034 0.0020 -14.8747 6.8132 8.0615 0.0009 -0.0034 0.0020 -0.0082 -117.8871 -0.0166 -0.0034 -26.5609 -0.0196 -0.0023 -67.0603 -0.0029 0.0041 -2352.7244 -2471.4784 -100.3405 0.0142 -0.1368 0.0131 -0.0358 -0.0788 -0.0732 -836.6071 -327.6945 -482.6104 -0.0112 -0.0329 0.0001 0 -651.3281494 6.301E-9 4.783E-4 -11.0589811,5.0654508,5.9935302,0.0006557,-0.0025361,0.0015066 C01 [X(C6H3I1N2O4)] -0.0000405 1.4534393 -0.0004536 @ 0.000000450 0.001250792 0.000000023 -0.000681970 -0.000020197 -0.000017335 0.000663573 -0.000029512 -0.000036045 -0.000259259 -0.000533210 -0.000017250 0.000258162 -0.000512527 -0.000036636 0.000987405 0.000433756 0.000048628 -0.000979939 0.000430909 0.000101872 -0.001180876 -0.000947169 -0.000013554 0.001184411 -0.000944781 -0.000025142 0.000002004 0.000605426 -0.000002366 0.000263571 -0.000055982 0.000001075 -0.000265425 -0.000061040 -0.000003172 0.000004595 0.000346100 0.000001053 -0.000000280 0.000332460 -0.000000664 0.000254482 -0.000148709 -0.000000561 -0.000250904 -0.000146314 0.000000073 290.97966999999994 AuxInfo=1/0/N:11,12,10,13,8,9,1,6,7,2,4,3,5/E:(1,2)(5,6)(8,9)(10,11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1,13.1/rA:16IO1O1O1O1NNC3C3C3C3C3C3HHH/rB:;;;;s2s4;s3s5;s6;s7;s8s9;s8;s9;s1s11s12;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000235269 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H3IN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.97966999999994 0 1 AuxInfo=1/0/N:11,12,10,13,8,9,1,6,7,2,4,3,5/E:(1,2)(5,6)(8,9)(10,11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1,13.1/rA:16IO1O1O1O1NNC3C3C3C3C3C3HHH/rB:;;;;s2s4;s3s5;s6;s7;s8s9;s8;s9;s1s11s12;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15806.inp" -scrdir="/scratch/" chk=000235269-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000235269 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 127 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 5 0 0 0 0 2 2 0 0 0 0 0 0 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| 0.001251 0.000478 0.010046 0.002251 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.815218e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 708.8767669622 137 319 137 46 46 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 0 290.97966999999994 AuxInfo=1/0/N:11,12,10,13,8,9,1,6,7,2,4,3,5/E:(1,2)(5,6)(8,9)(10,11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1,13.1/rA:16IO1O1O1O1NNC3C3C3C3C3C3HHH/rB:;;;;s2s4;s3s5;s6;s7;s8s9;s8;s9;s1s11s12;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 6.726372 0.000000 6.726421 4.886748 0.000000 5.580545 2.284482 6.338612 0.000000 5.580647 6.338560 2.284419 7.153828 0.000000 5.570394 1.286976 5.102060 1.288112 6.110779 0.000000 5.570433 5.102003 1.286969 6.110765 1.288104 4.987863 0.000000 4.405518 2.380158 4.164856 2.382166 4.772249 1.495127 3.762671 0.000000 4.405535 4.164791 2.380196 4.772212 2.382204 3.762654 1.495143 2.390242 0.000000 4.981765 2.760712 2.760777 3.644412 3.644437 2.493924 2.493939 1.406432 1.406431 0.000000 3.084826 3.645596 5.029317 2.762219 5.020177 2.495900 4.298987 1.410891 2.803882 2.477744 0.000000 3.084834 5.029250 3.645636 5.020106 2.762301 4.298953 2.495931 2.803865 1.410898 2.477738 2.456271 0.000000 2.135484 4.799855 4.799911 4.172302 4.172390 3.783675 3.783714 2.420459 2.420477 2.846281 1.410817 1.410824 0.000000 6.074593 2.450898 2.450966 4.000270 4.000274 2.723185 2.723193 2.189261 2.189258 1.092828 3.469425 3.469421 3.939109 0.000000 3.191241 3.957169 6.091026 2.403679 6.096410 2.680168 5.391486 2.166587 3.896345 3.451138 1.093076 3.460038 2.201327 4.350576 0.000000 3.191252 6.090954 3.957189 6.096333 2.403771 5.391448 2.680193 3.896324 2.166584 3.451127 3.460033 1.093071 2.201329 4.350569 4.387560 0.000000 C6H3IN2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.97966999999994 AuxInfo=1/0/N:11,12,10,13,8,9,1,6,7,2,4,3,5/E:(1,2)(5,6)(8,9)(10,11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1,13.1/rA:16IO1O1O1O1NNC3C3C3C3C3C3HHH/rB:;;;;s2s4;s3s5;s6;s7;s8s9;s8;s9;s1s11s12;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.5913361 0.2999780 0.1990183 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= 3486 NPrTT= 18222 LenC2= 3262 LenP2D= 11685. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 6.00D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 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= 136 136 136 136 136 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -650.883016098127 -651.033026766906 -0.150010668779 -651.289894301694 -0.256867534788 -651.172941348683 0.116952953011 -651.316769056653 -0.143827707970 -651.324301773036 -0.007532716383 -651.327025054341 -0.002723281304 -651.328127082193 -0.001102027852 -651.328147183775 -0.000020101582 -651.328149300615 -0.000002116840 -651.328149363781 -0.000000063166 -651.328149375121 -0.000000011340 -651.328149375615 -0.000000000494 -651.328149377212 -0.000000001597 -651.328149377297 -0.000000000085 -651.328149377 15 6.407088376544e+02 -2.937386210492e+03 9.364724564984e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=46075051. IVT= 76753 IEndB= 76753 NGot= 402653184 MDV= 357892101 LenX= 357892101 LenY= 357872891 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= 9453 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= 402652883 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=46003449. 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= 9453 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= 8.21D-15 1.96D-09 XBig12= 6.02D+02 1.31D+01. AX will form 50 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 8.21D-15 1.96D-09 XBig12= 1.26D+03 9.91D+00. 48 vectors produced by pass 2 Test12= 8.21D-15 1.96D-09 XBig12= 6.48D+00 9.41D-01. 48 vectors produced by pass 3 Test12= 8.21D-15 1.96D-09 XBig12= 1.40D-02 2.73D-02. 48 vectors produced by pass 4 Test12= 8.21D-15 1.96D-09 XBig12= 4.09D-06 2.68D-04. 20 vectors produced by pass 5 Test12= 8.21D-15 1.96D-09 XBig12= 4.79D-10 3.14D-06. 2 vectors produced by pass 6 Test12= 8.21D-15 1.96D-09 XBig12= 7.84D-14 4.39D-08. 1 vectors produced by pass 7 Test12= 8.21D-15 1.96D-09 XBig12= 2.08D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 5.80D-15 Solved reduced A of dimension 265 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.926 -0.001 141.786 0.007 0.011 37.762 450.564 0.000 316.449 0.025 0.027 53.938 (Enter /mnt/data/applications/G09/g09/l716.exe) PT519.500S 2017-12-17T16:54:11.000+01:00 -18.83302 -18.83301 -18.83283 -18.83282 -14.24370 -14.24370 -10.02049 -10.02048 -10.01499 -9.98579 -9.98577 -9.98428 -1.14351 -1.14333 -0.98944 -0.98929 -0.87284 -0.79828 -0.77947 -0.69485 -0.68501 -0.68147 -0.58318 -0.56403 -0.53706 -0.50484 -0.50360 -0.50114 -0.49886 -0.49471 -0.47015 -0.45693 -0.43050 -0.40500 -0.40175 -0.37098 -0.32245 -0.30687 -0.29915 -0.29824 -0.29032 -0.28585 -0.27276 -0.27036 -0.26954 -0.25984 -0.17366 -0.16777 -0.10770 -0.09969 -0.08047 0.01632 0.01773 0.02305 0.02997 0.04512 0.05236 0.10105 0.10343 0.11144 0.11875 0.11983 0.16365 0.16843 0.17859 0.20387 0.22329 0.22621 0.24918 0.26935 0.27374 0.27536 0.28287 0.29177 0.30661 0.34177 0.34423 0.34669 0.34741 0.36855 0.40497 0.41500 0.42227 0.43154 0.44433 0.46417 0.50123 0.50816 0.50977 0.52224 0.52716 0.54774 0.58328 0.58838 0.61522 0.62248 0.63441 0.66074 0.66075 0.69653 0.71309 0.73624 0.74170 0.74802 0.77593 0.78752 0.81544 0.88623 0.91434 0.92920 0.95644 1.01301 1.01344 1.06808 1.09208 1.22359 1.22728 1.32226 1.36634 1.36777 1.52004 1.52571 1.70310 1.73994 12.92426 22.18835 22.49076 22.49363 22.59304 22.61428 22.70500 31.29087 31.32486 41.41473 41.41973 41.51327 41.53387 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 I O O O O N N C C C C C C H H H 0.190593 -0.178632 -0.178633 -0.184362 -0.184362 0.026326 0.026319 0.436240 0.436262 -0.481113 -0.288495 -0.288512 -0.302769 0.341469 0.314836 0.314834 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 I O O O O N N C C C C C C 0.190593 -0.178632 -0.178633 -0.184362 -0.184362 0.026326 0.026319 0.436240 0.436262 -0.139644 0.026341 0.026323 -0.302769 0.00000 -1.45344107e+00 4.21921444e-05 4.53269420e-04 1.83926038e+02 -5.98139412e-04 1.41786127e+02 6.76830264e-03 1.10052894e-02 3.77615025e+01 -12.9310 -8.2936 -0.0008 -0.0008 -0.0006 3.1834 52.5900 53.8639 99.7308 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 52.5700 53.8350 99.7254 107.9701 134.4128 187.8569 188.6320 229.5218 308.2467 338.3051 399.5043 461.2507 488.8686 496.8311 562.8933 644.5347 681.4184 686.2033 697.5477 721.6936 783.0945 859.6823 931.2356 954.2302 963.8537 981.2255 1068.1526 1097.3920 1128.2531 1203.3303 1214.1747 1235.5503 1379.4958 1383.6836 1383.9062 1426.4084 1434.0496 1583.3827 1593.1875 3181.3696 3182.8741 3192.5948 15.5888 15.8837 11.0487 15.4397 18.2050 4.8865 4.8416 16.3328 9.2895 12.6972 8.0976 5.6561 5.4195 10.1197 5.5805 4.2152 12.2740 11.3619 3.5004 8.6037 13.0565 11.4042 1.4920 1.3962 1.4604 6.3362 1.4261 1.4586 10.4983 14.4409 14.0289 1.2031 5.3111 9.2566 7.2291 5.4980 3.6365 7.8352 8.8730 1.0928 1.0940 1.0933 0.0254 0.0271 0.0647 0.1060 0.1938 0.1016 0.1015 0.5069 0.5200 0.8562 0.7615 0.7090 0.7631 1.4718 1.0418 1.0317 3.3579 3.1521 1.0035 2.6402 4.7174 4.9658 0.7623 0.7490 0.7993 3.5943 0.9587 1.0349 7.8738 12.3201 12.1853 1.0822 5.9549 10.4417 8.1573 6.5909 4.4062 11.5737 13.2694 6.5165 6.5302 6.5655 0.0151 0.0000 4.5846 0.2271 2.7808 2.5209 0.0001 1.8651 1.4409 0.6998 0.6899 0.0000 7.1211 2.7626 2.0740 4.7268 35.4466 61.6922 37.2031 0.0000 1.8258 28.5299 25.4800 0.0000 27.5933 4.5122 56.6727 2.6062 48.4747 325.2274 147.5770 0.0998 12.9284 35.1925 85.2858 20.3125 167.9335 6.7632 25.3554 17.2268 1.9210 27.1218 53 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 0.00 0.00 0.06 0.00 0.00 0.41 0.00 0.00 0.46 0.00 0.00 -0.51 0.00 0.00 -0.54 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 -0.07 0.00 0.00 0.12 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.59 0.00 0.00 -0.55 0.00 0.00 -0.44 0.00 0.00 0.39 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.00 0.18 0.00 0.00 0.19 0.00 0.00 0.25 0.00 0.00 0.25 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 -0.27 0.00 0.00 -0.27 0.00 0.00 -0.25 0.00 0.00 -0.36 0.00 0.00 -0.36 0.00 0.00 -0.37 0.00 0.00 -0.12 0.00 0.00 -0.30 0.00 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