Gaussian 09 GINC-KIMIK2071 CBGUSER 000253219 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.07580000000002 0 1 AuxInfo=1/0/N:11,9,8,10,6,7,4,5,2,3,1/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.1,10.1/rA:17OO1O1N2NC3C3C3C3C3CHHHHHH/rB:;;;s2s3;s5;s1s4s6;s6;s8;s4s9;s1;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7155.inp" -scrdir="/scratch/" chk=000253219.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 000253219 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 6 8 8 9 9 10 11 11 11 7 11 5 5 7 10 6 7 8 9 12 10 13 14 15 16 17 1.3436 1.466 1.2228 1.2161 1.3751 1.3511 1.4622 1.4229 1.4102 1.3886 1.0983 1.4114 1.0881 1.0999 1.0939 1.0939 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 2 2 3 5 5 7 1 1 4 6 6 9 8 8 10 4 4 9 1 1 1 15 15 16 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 10 3 6 6 7 8 8 4 6 6 9 12 12 10 13 13 9 14 14 15 16 17 16 17 17 117.8342 117.9439 125.0846 116.8886 118.0267 122.0535 120.16 117.7865 120.0918 117.3559 122.5523 119.7269 118.7667 121.5064 119.0803 120.7932 120.1265 122.9102 115.8711 121.2188 109.9258 109.926 100.6533 111.2861 112.2758 112.2757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 7 7 7 10 10 7 7 2 2 3 3 5 5 8 8 5 5 7 7 6 6 12 12 8 8 13 13 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 11 11 11 7 7 10 10 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 4 6 15 16 17 1 6 9 14 7 8 7 8 1 4 1 4 9 12 9 12 10 13 10 13 4 14 4 14 -0.0005 179.9995 61.4162 -61.4134 -179.9986 -179.9997 0.0003 0.0 -179.9999 -179.9979 0.002 -0.0035 179.9964 -0.0004 179.9996 179.9997 -0.0003 -179.9999 -0.0002 0.0 179.9997 0.0002 -179.9995 -179.9995 0.0007 -0.0002 179.9996 179.9995 -0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 102 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 17 17 17 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= 3081 NPrTT= 16180 LenC2= 2941 LenP2D= 10694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.38D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00818 0.00869 0.01557 0.01859 0.01990 0.02028 0.02055 0.02085 0.02131 0.02189 0.02437 0.09632 0.10064 0.10692 0.15626 0.15967 0.16000 0.16000 0.16010 0.16377 0.18302 0.22156 0.22875 0.24017 0.24995 0.25373 0.27291 0.29615 0.33694 0.33863 0.33949 0.34363 0.34418 0.35050 0.37069 0.38744 0.42307 0.43962 0.45131 0.48050 0.50326 0.53633 0.58244 0.73865 0.95598 RFO step: Lambda=-1.61131480D-06. 1 2 0.00047930 0.00000037 0.00000425 0.00000424 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 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 2.58681 2.80760 2.45336 2.43056 2.57311 2.56789 2.80305 2.71213 2.66753 2.66160 2.06589 2.67001 2.06462 2.07046 2.08251 2.08251 2.07617 2.04309 2.08500 2.15873 2.03995 2.08451 2.16786 2.04419 2.07114 2.06598 2.10405 2.11315 2.09079 2.05814 2.13426 2.05779 2.11675 2.10865 2.14850 2.02101 2.11367 1.92774 1.92774 1.80601 1.90638 1.94727 1.94727 0.00000 -3.14158 1.05543 -1.05542 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14154 -0.00005 -0.00006 3.14154 0.00000 -3.14159 3.14158 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00004 0.00009 0.00022 -0.00012 0.00018 0.00003 -0.00031 0.00033 0.00039 -0.00004 -0.00006 0.00008 0.00007 -0.00004 0.00004 0.00004 0.00003 0.00017 0.00001 0.00018 0.00001 -0.00019 0.00007 0.00027 -0.00034 -0.00007 -0.00006 0.00013 0.00019 -0.00007 -0.00011 0.00003 0.00000 -0.00004 -0.00002 0.00003 -0.00001 -0.00003 -0.00003 0.00002 0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00026 -0.00033 -0.00043 0.00019 -0.00003 -0.00066 0.00042 0.00048 -0.00010 -0.00011 -0.00012 0.00002 0.00002 -0.00007 -0.00007 0.00003 0.00074 0.00007 -0.00046 0.00037 0.00014 0.00003 0.00063 -0.00066 -0.00019 -0.00009 0.00027 0.00032 -0.00011 -0.00021 0.00016 0.00004 -0.00021 -0.00016 0.00016 0.00000 0.00003 0.00003 0.00014 0.00006 -0.00013 -0.00013 0.00000 0.00000 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00005 0.00005 0.00005 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 -0.00012 0.00001 0.00055 0.00021 0.00012 0.00006 -0.00130 0.00057 0.00053 -0.00012 -0.00005 0.00026 0.00018 -0.00012 0.00016 0.00016 0.00006 -0.00015 -0.00006 0.00113 -0.00042 -0.00072 0.00033 0.00056 -0.00088 -0.00021 -0.00028 0.00049 0.00057 -0.00026 -0.00031 -0.00006 0.00004 0.00002 -0.00005 0.00009 -0.00003 -0.00024 -0.00024 -0.00012 0.00040 0.00007 0.00007 0.00000 0.00000 0.00009 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00010 0.00027 0.00023 -0.00022 0.00031 0.00003 -0.00197 0.00099 0.00101 -0.00023 -0.00016 0.00014 0.00020 -0.00010 0.00009 0.00009 0.00009 0.00059 0.00001 0.00065 -0.00006 -0.00059 0.00036 0.00119 -0.00155 -0.00040 -0.00037 0.00076 0.00089 -0.00037 -0.00052 0.00010 0.00008 -0.00018 -0.00022 0.00025 -0.00003 -0.00021 -0.00021 0.00002 0.00046 -0.00005 -0.00005 0.00000 0.00000 0.00015 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 2.58671 2.80787 2.45359 2.43034 2.57342 2.56792 2.80108 2.71312 2.66854 2.66137 2.06572 2.67015 2.06481 2.07036 2.08259 2.08259 2.07626 2.04367 2.08501 2.15938 2.03989 2.08392 2.16822 2.04537 2.06959 2.06558 2.10368 2.11392 2.09168 2.05776 2.13374 2.05789 2.11683 2.10847 2.14829 2.02126 2.11364 1.92753 1.92753 1.80603 1.90684 1.94722 1.94722 0.00000 -3.14159 1.05558 -1.05558 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14151 -0.00008 -0.00004 3.14155 -0.00001 3.14159 3.14158 0.00000 -3.14159 0.00000 0.00001 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000390 0.000110 0.002274 0.000479 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.563268e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 4 4 5 6 6 8 8 9 9 10 11 11 11 7 11 5 5 7 10 6 7 8 9 12 10 13 14 15 16 17 1.3689 1.4857 1.2983 1.2862 1.3616 1.3589 1.4833 1.4352 1.4116 1.4085 1.0932 1.4129 1.0925 1.0956 1.102 1.102 1.0987 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 2 2 3 5 5 7 1 1 4 6 6 9 8 8 10 4 4 9 1 1 1 15 15 16 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 10 3 6 6 7 8 8 4 6 6 9 12 12 10 13 13 9 14 14 15 16 17 16 17 17 117.0602 119.4615 123.6859 116.8804 119.4336 124.2094 117.1232 118.6674 118.3718 120.5534 121.0749 119.7936 117.9225 122.2839 117.9025 121.2808 120.8167 123.1001 115.7954 121.1045 110.4514 110.4514 103.4767 109.2273 111.5705 111.5705 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 7 7 7 10 10 7 7 2 2 3 3 5 5 8 8 5 5 7 7 6 6 12 12 8 8 13 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 7 7 11 11 11 7 7 10 10 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 4 6 15 16 17 1 6 9 14 7 8 7 8 1 4 1 4 9 12 9 12 10 13 10 13 4 14 4 0.0002 -179.9995 60.4717 -60.4711 -179.9998 -179.9996 0.0001 0.0002 -179.9997 179.9969 -0.0027 -0.0036 179.9968 -0.0001 180.0002 179.9995 -0.0002 -180.0002 -0.0001 0.0001 -179.9997 0.0001 180.0 179.9999 -0.0002 -0.0003 -180.0004 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.07580000000002 AuxInfo=1/0/N:11,9,8,10,6,7,4,5,2,3,1/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.1,10.1/rA:17OO1O1N2NC3C3C3C3C3CHHHHHH/rB:;;;s2s3;s5;s1s4s6;s6;s8;s4s9;s1;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.034617 0.000000 2.468346 2.164138 0.000000 2.355646 4.744827 4.166307 0.000000 2.816679 1.222766 1.216104 3.793222 0.000000 2.363688 2.291362 2.299557 2.453788 1.462186 0.000000 1.343646 3.598445 2.791896 1.375103 2.524061 1.422880 0.000000 3.638089 2.726713 3.574321 2.821552 2.489656 1.410153 2.425670 0.000000 4.105864 4.113942 4.719222 2.426922 3.758893 2.420481 2.762540 1.388609 0.000000 3.569916 4.918230 4.919293 1.351139 4.235999 2.773869 2.336190 2.413610 1.411421 0.000000 1.466036 5.500623 3.833266 2.719710 4.282423 3.707778 2.407101 4.832624 4.981829 4.070848 0.000000 4.523122 2.407362 3.897027 3.919781 2.690280 2.164602 3.421391 1.098309 2.174524 3.423946 5.813552 0.000000 5.193622 4.792486 5.688803 3.398906 4.645244 3.414395 3.850104 2.158541 1.088121 2.172046 6.032618 2.519632 0.000000 4.434281 6.002828 5.989264 2.081453 5.335323 3.873360 3.314779 3.420147 2.193475 1.099949 4.656183 4.351317 2.527672 0.000000 2.106908 5.960286 4.441305 2.700730 4.774605 4.050741 2.717060 5.028993 5.004750 3.977516 1.093929 6.045110 6.003314 4.424098 0.000000 2.106910 5.960266 4.441278 2.700702 4.774598 4.050728 2.717044 5.028975 5.004727 3.977488 1.093928 6.045092 6.003293 4.424067 1.806159 0.000000 1.987195 5.810303 3.869619 3.772524 4.596935 4.349373 3.226729 5.610185 5.931286 5.119157 1.097605 6.510281 7.003126 5.746942 1.819809 1.819808 0.000000 1.4532693 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-0.17743 -0.24760 0.08746 -0.00016 -0.46351 0.00020 -0.86026 -0.28180 0.00014 -0.52139 0.00083 0.80030 0.11317 0.86340 0.72294 0.71395 -0.08001 -0.06546 0.20325 0.00001 1.32435 -1.09341 -1.77361 0.84275 -0.47357 0.20351 0.10485 0.44160 0.03597 -0.13645 0.01419 -0.00316 0.02774 -0.09973 -0.06231 -0.00794 0.00912 0.00541 0.04738 -0.00118 0.00932 0.00333 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 1.13234 0.85927 0.95333 0.88252 1.17857 1.00063 1.26321 0.33148 0.15340 0.45122 1.13259 0.85895 0.97987 0.90914 1.13013 1.16402 1.05901 0.29305 0.31132 0.36273 1.13262 0.85888 0.98617 0.90628 1.38469 0.93045 1.03012 0.41133 0.16152 0.34696 1.15970 0.83037 0.88399 0.73830 1.04004 1.03326 0.87052 0.12984 0.04953 0.31352 1.15947 0.83053 0.89996 0.55393 1.01827 0.97964 0.99562 0.17562 0.05041 0.29393 1.17427 0.81400 0.76020 0.35514 0.80326 0.93031 0.87928 -0.01913 -0.09297 0.23217 1.17439 0.81402 0.78500 0.24245 0.91659 0.82128 0.80092 0.15082 -0.01313 0.18752 1.17442 0.81406 0.76297 0.52598 0.96629 0.92581 0.71696 0.06833 0.08013 0.20149 1.17433 0.81416 0.75379 0.51196 0.90829 0.95008 0.78350 -0.09810 0.12665 0.24788 1.17445 0.81418 0.77300 0.50593 0.97504 0.87020 0.72924 0.15063 0.12028 0.20803 1.17436 0.81425 0.75653 0.67314 0.81295 0.83914 0.98639 0.10473 0.14656 0.19580 0.50421 0.20260 0.51390 0.24163 0.51295 0.23836 0.51311 0.24494 0.51311 0.24493 0.51349 0.24432 4.5171 1.5370 -0.0001 4.7714 -71.4304 -52.4055 -62.4585 -2.2145 0.0002 -0.0001 -9.3323 9.6927 -0.3604 -2.2145 0.0002 -0.0001 23.9911 4.4813 -0.0014 20.5365 5.8349 -0.0022 -8.3466 -4.1586 -0.0018 -0.0009 -1131.6760 -810.6421 -65.6840 45.6713 0.0202 -17.7873 0.0063 0.0181 0.0088 -309.1668 -180.4396 -177.7497 -0.0005 0.0053 -2.4903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07580000000002 AuxInfo=1/0/N:11,9,8,10,6,7,4,5,2,3,1/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.1,10.1/rA:17OO1O1N2NC3C3C3C3C3CHHHHHH/rB:;;;s2s3;s5;s1s4s6;s6;s8;s4s9;s1;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.254285 0.000000 2.678053 2.278614 0.000000 2.345056 4.806783 4.281862 0.000000 2.965386 1.298262 1.286196 3.815567 0.000000 2.435366 2.372142 2.393654 2.435403 1.483311 0.000000 1.368879 3.711695 2.923023 1.361630 2.579488 1.435198 0.000000 3.705386 2.715631 3.641371 2.816119 2.470222 1.411595 2.448705 0.000000 4.168870 4.124040 4.828919 2.437180 3.772974 2.439695 2.800170 1.408459 0.000000 3.589636 4.952561 5.035936 1.358871 4.253757 2.771146 2.349605 2.417149 1.412911 0.000000 1.485716 5.735676 4.086192 2.694706 4.450108 3.774315 2.435490 4.881449 5.007566 4.051644 0.000000 4.582119 2.312257 3.906091 3.908751 2.623797 2.152442 3.431367 1.093221 2.196293 3.429691 5.859963 0.000000 5.260518 4.777832 5.792734 3.417901 4.654297 3.439071 3.892116 2.185274 1.092549 2.184401 6.055866 2.559669 0.000000 4.428654 6.029410 6.102378 2.083918 5.348892 3.865906 3.315786 3.424030 2.190018 1.095640 4.596574 4.362886 2.538624 0.000000 2.136812 6.175477 4.692888 2.668850 4.930334 4.105743 2.743918 5.059877 5.005305 3.935988 1.102014 6.074583 5.997548 4.336654 0.000000 2.136811 6.175502 4.692869 2.668840 4.930341 4.105745 2.743914 5.059881 5.005306 3.935982 1.102014 6.074590 5.997550 4.336644 1.796869 0.000000 2.043338 6.151478 4.204456 3.762090 4.855130 4.478561 3.289867 5.716460 5.997952 5.120828 1.098663 6.622668 7.066534 5.694497 1.819820 1.819820 0.000000 1.4351952 1.1301058 0.6348386 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3081 NPrTT= 16180 LenC2= 2938 LenP2D= 10611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.44D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -566.326808744544 -566.421176842859 -0.094368098315 -566.573801098740 -0.152624255881 -566.586071260734 -0.012270161993 -566.594644115431 -0.008572854697 -566.597138824740 -0.002494709309 -566.598445969366 -0.001307144626 -566.598561065729 -0.000115096363 -566.598564855221 -0.000003789493 -566.598566002680 -0.000001147458 -566.598575109927 -0.000009107247 -566.598575215323 -0.000000105395 -566.598575202217 0.000000013106 -566.598575223471 -0.000000021255 -566.598575225403 -0.000000001932 -566.598575225881 -0.000000000477 -566.598575225978 -0.000000000097 -566.598575225970 0.000000000008 -566.598575226 18 5.648921567899e+02 -2.536677117267e+03 7.999718323606e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29189236. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.77717272e+00 6.04697384e-01 -5.32843327e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.003858383 -0.010570240 0.000000239 -0.072012498 0.069846346 0.000004461 -0.020873904 -0.096425065 0.000002964 -0.008734727 -0.010278848 0.000000426 0.063594248 0.024785644 -0.000010900 0.019403801 0.012475980 0.000002878 0.006604954 0.013124008 -0.000000163 -0.020228148 -0.002279697 0.000001244 0.013845357 0.008640912 -0.000000830 0.004655061 0.003583833 -0.000000464 -0.006117749 -0.007167212 0.000000621 0.001594314 -0.002852761 0.000000322 0.001010290 0.003316794 -0.000000503 -0.002753536 -0.000376993 0.000000409 0.005184646 -0.000741462 0.002810472 0.005184439 -0.000741158 -0.002811163 0.005785068 -0.004340083 -0.000000013 0.096425065 0.022782176 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -566.615960214857 -566.615993571540 -0.000033356683 -566.615981870573 0.000011700967 -566.616001285685 -0.000019415112 -566.616001647352 -0.000000361667 -566.616001650976 -0.000000003624 -566.616001694098 -0.000000043122 -566.616001697740 -0.000000003643 -566.616001697787 -0.000000000046 -566.616001697828 -0.000000000042 -566.616001697831 -0.000000000003 -566.616001698 11 5.641988092581e+02 -2.513967673792e+03 7.891242879113e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29188195. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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= 7503 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 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 -18.823922 -18.798658 -18.795445 -14.212108 -14.032019 -10.035721 -9.990252 -9.975388 -9.959065 -9.957295 -9.943433 -1.107829 -1.012358 -0.950772 -0.896737 -0.789217 -0.739405 -0.678552 -0.655324 -0.587379 -0.576123 -0.507374 -0.489796 -0.481066 -0.470770 -0.451758 -0.434817 -0.433589 -0.405273 -0.385618 -0.384003 -0.378454 -0.317900 -0.314478 -0.292530 -0.264345 -0.259692 -0.242770 -0.239377 -0.231187 -0.139332 -0.079717 -0.061354 0.023334 0.056337 0.063186 0.085693 0.104493 0.110511 0.125143 0.140817 0.149564 0.166694 0.170659 0.179084 0.207133 0.214383 0.226404 0.234702 0.242512 0.249199 0.266604 0.281970 0.301703 0.317963 0.319409 0.320856 0.336628 0.341381 0.367756 0.371717 0.375460 0.407885 0.428096 0.441326 0.483222 0.502121 0.530409 0.532326 0.560028 0.562698 0.589063 0.606088 0.610887 0.658485 0.674840 0.687201 0.735323 0.736628 0.785124 0.785847 0.802926 0.826913 0.862603 0.879973 0.896984 0.942668 0.974233 1.034083 1.045726 1.070462 1.101549 1.138155 1.182823 1.255911 1.328204 1.367613 1.424084 1.564270 1.724119 1.783902 22.241237 22.458651 22.504115 22.543429 22.606963 22.686959 31.342229 31.496010 41.451628 41.522651 41.560925 29.115525 29.116551 29.116970 22.047091 22.045317 15.956258 15.954461 15.956042 15.958266 15.954528 15.954804 2.491241 2.494810 2.816966 1.958050 1.861193 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2018-02-15T08:11:50.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N N C C C C C C H H H H H H -0.205956 -0.200803 -0.149033 -0.049082 0.042630 0.163472 0.120125 -0.236453 -0.172534 -0.320956 -0.503848 0.293190 0.244467 0.248691 0.241950 0.241951 0.242190 0.00000 -10.03572 -9.99025 -9.97539 -9.95906 -9.95729 -9.94343 -1.10783 -1.01236 -0.95077 -0.89674 -0.78922 -0.73940 -0.67855 -0.65532 -0.58738 -0.57612 -0.50737 -0.48980 -0.48107 -0.47077 -0.45176 -0.43482 -0.43359 -0.40527 -0.38562 -0.38400 -0.37845 -0.31790 -0.31448 -0.29253 -0.26434 -0.25969 -0.24277 -0.23938 -0.23119 -0.13933 -0.07972 -0.06135 0.02333 0.05634 0.06319 0.08569 0.10449 0.11051 0.12514 0.14082 0.14956 0.16669 0.17066 0.17908 0.20713 0.21438 0.22640 0.23470 0.24251 0.24920 0.26660 0.28197 0.30170 0.31796 0.31941 0.32086 0.33663 0.34138 0.36776 0.37172 0.37546 0.40788 0.42810 0.44133 0.48322 0.50212 0.53041 0.53233 0.56003 0.56270 0.58906 0.60609 0.61089 0.65848 0.67484 0.68720 0.73532 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 1.13238 0.85926 0.95409 0.89268 1.16219 0.99367 1.26487 0.32962 0.17221 0.45412 1.13276 0.85884 0.98950 0.93446 1.12878 1.10474 1.05276 0.32997 0.31123 0.38088 1.13279 0.85877 0.99570 0.92998 1.36295 0.89235 1.02312 0.42897 0.18650 0.36137 1.15968 0.83039 0.88304 0.73278 1.04565 1.03399 0.87088 0.12150 0.06206 0.31541 1.15966 0.83047 0.89375 0.64982 0.98943 0.94951 0.96912 0.17103 0.04637 0.31237 1.17433 0.81403 0.76056 0.37063 0.78510 0.92847 0.87486 -0.04845 -0.10190 0.23122 1.17441 0.81405 0.78410 0.24832 0.91071 0.81565 0.80027 0.14150 -0.00773 0.18523 1.17443 0.81406 0.76414 0.53863 0.96597 0.92267 0.71166 0.06702 0.07517 0.20350 1.17436 0.81417 0.75397 0.52444 0.90254 0.94765 0.77660 -0.08790 0.12526 0.24801 1.17446 0.81419 0.77359 0.50304 0.97623 0.86633 0.72838 0.14855 0.12076 0.20871 1.17438 0.81427 0.75458 0.67825 0.78754 0.85498 0.98177 0.10018 0.15627 0.19940 0.50421 0.19550 0.51130 0.24339 0.51447 0.23374 0.50965 0.24760 0.50965 0.24760 0.51247 0.24443 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N N C C C C C C H H H H H H -0.215076 -0.223915 -0.172503 -0.055393 0.028459 0.211170 0.133498 -0.237250 -0.179097 -0.314249 -0.501627 0.300289 0.245303 0.251787 0.242752 0.242753 0.243100 0.00000 2.01345048e+00 6.26193074e-01 -8.89687169e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1177 1.5916 -0.0002 5.3595 -71.7539 -52.3586 -62.8739 -2.4268 0.0006 -0.0004 -9.4251 9.9702 -0.5451 -2.4268 0.0006 -0.0004 36.2596 1.9780 -0.0012 25.3358 3.3618 -0.0033 -6.2189 -4.1707 -0.0015 -0.0003 -1192.0815 -816.2721 -66.2870 60.4669 0.0266 -5.6110 0.0029 0.0207 0.0060 -319.3412 -189.8838 -181.4867 -0.0022 0.0063 3.3971 0 -566.6160017 3.35E-9 1.927E-4 -7.0073126,7.4126149,-0.4053023,-1.8042609,0.0004308,-0.0002691 C01 [X(C6H6N2O3)] 2.0134505 0.6261931 -0.000089 @ 0.000039755 0.000143480 -0.000000006 -0.000101515 0.000208826 0.000000289 0.000174219 0.000085316 0.000000198 0.000167572 -0.000032465 -0.000000099 0.000220804 -0.000192633 -0.000000929 -0.001085455 -0.000381216 0.000000504 0.000130446 -0.000063454 0.000000068 0.000407451 0.000264913 0.000000282 -0.000177866 0.000052060 -0.000000293 0.000143817 -0.000015668 -0.000000114 0.000051917 -0.000082919 0.000000025 0.000063006 -0.000020463 -0.000000023 0.000036433 0.000063275 -0.000000032 -0.000038577 0.000006714 0.000000158 -0.000014828 -0.000000292 0.000055251 -0.000014836 -0.000000321 -0.000055275 -0.000002342 -0.000035155 -0.000000004 148.07580000000002 AuxInfo=1/0/N:11,9,8,10,6,7,4,5,2,3,1/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.1,10.1/rA:17OO1O1N2NC3C3C3C3C3CHHHHHH/rB:;;;s2s3;s5;s1s4s6;s6;s8;s4s9;s1;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000253219 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H6N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.07580000000002 0 1 AuxInfo=1/0/N:11,9,8,10,6,7,4,5,2,3,1/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.1,10.1/rA:17OO1O1N2NC3C3C3C3C3CHHHHHH/rB:;;;s2s3;s5;s1s4s6;s6;s8;s4s9;s1;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4135.inp" -scrdir="/scratch/" chk=000253219-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 000253219 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 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 (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| 0.001006 0.000185 0.002137 0.000804 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.685970e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 594.0285593933 122 288 122 40 40 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07580000000002 AuxInfo=1/0/N:11,9,8,10,6,7,4,5,2,3,1/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.1,10.1/rA:17OO1O1N2NC3C3C3C3C3CHHHHHH/rB:;;;s2s3;s5;s1s4s6;s6;s8;s4s9;s1;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.254285 0.000000 2.678054 2.278614 0.000000 2.345057 4.806783 4.281863 0.000000 2.965385 1.298263 1.286195 3.815567 0.000000 2.435366 2.372141 2.393654 2.435404 1.483311 0.000000 1.368879 3.711695 2.923023 1.361631 2.579487 1.435198 0.000000 3.705385 2.715631 3.641371 2.816120 2.470221 1.411595 2.448705 0.000000 4.168870 4.124040 4.828919 2.437180 3.772974 2.439696 2.800170 1.408459 0.000000 3.589635 4.952562 5.035936 1.358871 4.253757 2.771147 2.349605 2.417150 1.412911 0.000000 1.485716 5.735676 4.086192 2.694706 4.450107 3.774316 2.435490 4.881449 5.007566 4.051644 0.000000 4.582119 2.312257 3.906091 3.908751 2.623798 2.152442 3.431367 1.093221 2.196293 3.429691 5.859964 0.000000 5.260518 4.777831 5.792734 3.417901 4.654296 3.439071 3.892116 2.185274 1.092549 2.184402 6.055867 2.559669 0.000000 4.428654 6.029410 6.102378 2.083918 5.348891 3.865906 3.315786 3.424031 2.190018 1.095640 4.596574 4.362886 2.538624 0.000000 2.136812 6.175477 4.692888 2.668850 4.930333 4.105743 2.743917 5.059877 5.005305 3.935988 1.102014 6.074583 5.997548 4.336654 0.000000 2.136812 6.175503 4.692870 2.668840 4.930340 4.105746 2.743914 5.059881 5.005306 3.935982 1.102015 6.074590 5.997550 4.336644 1.796868 0.000000 2.043338 6.151478 4.204457 3.762090 4.855130 4.478561 3.289867 5.716460 5.997952 5.120827 1.098662 6.622668 7.066534 5.694497 1.819820 1.819820 0.000000 C6H6N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07580000000002 AuxInfo=1/0/N:11,9,8,10,6,7,4,5,2,3,1/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.1,10.1/rA:17OO1O1N2NC3C3C3C3C3CHHHHHH/rB:;;;s2s3;s5;s1s4s6;s6;s8;s4s9;s1;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 1.4351952 1.1301058 0.6348386 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= 3081 NPrTT= 16180 LenC2= 2938 LenP2D= 10611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.44D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -566.320366615033 -566.413997779657 -0.093631164623 -566.575664070504 -0.161666290848 -566.170193118537 0.405470951968 -566.576366614284 -0.406173495747 -566.567866652505 0.008499961779 -566.609575542729 -0.041708890224 -566.615462870282 -0.005887327553 -566.616033879619 -0.000571009337 -566.616047456216 -0.000013576597 -566.616050117357 -0.000002661141 -566.616012762220 0.000037355137 -566.616012470939 0.000000291281 -566.616012733287 -0.000000262348 -566.616012841112 -0.000000107825 -566.616012866202 -0.000000025090 -566.616012868534 -0.000000002332 -566.616012868620 -0.000000000086 -566.616012868629 -0.000000000009 -566.616012868629 0.000000000000 -566.616012869 20 5.641987308236e+02 -2.513967489063e+03 7.891241859772e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29188395. IVT= 64900 IEndB= 64900 NGot= 402653184 MDV= 374437029 LenX= 374437029 LenY= 374421704 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29179301. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.07D-15 1.85D-09 XBig12= 3.89D+02 1.49D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.07D-15 1.85D-09 XBig12= 3.19D+02 5.78D+00. 51 vectors produced by pass 2 Test12= 6.07D-15 1.85D-09 XBig12= 1.17D+00 1.88D-01. 51 vectors produced by pass 3 Test12= 6.07D-15 1.85D-09 XBig12= 1.49D-03 5.20D-03. 43 vectors produced by pass 4 Test12= 6.07D-15 1.85D-09 XBig12= 3.51D-07 6.97D-05. 11 vectors produced by pass 5 Test12= 6.07D-15 1.85D-09 XBig12= 3.25D-11 8.81D-07. 2 vectors produced by pass 6 Test12= 6.07D-15 1.85D-09 XBig12= 6.45D-15 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 260 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.750 1.297 120.317 -0.003 0.002 39.574 267.394 21.723 286.583 -0.009 0.002 57.805 (Enter /mnt/data/applications/G09/g09/l716.exe) PT419.500S 2018-02-15T08:13:45.000+01:00 -18.82393 -18.79866 -18.79545 -14.21211 -14.03202 -10.03572 -9.99025 -9.97539 -9.95907 -9.95729 -9.94344 -1.10783 -1.01236 -0.95077 -0.89674 -0.78922 -0.73941 -0.67855 -0.65532 -0.58738 -0.57612 -0.50738 -0.48980 -0.48107 -0.47077 -0.45176 -0.43482 -0.43359 -0.40527 -0.38562 -0.38400 -0.37845 -0.31790 -0.31448 -0.29253 -0.26434 -0.25969 -0.24277 -0.23938 -0.23119 -0.13933 -0.07972 -0.06135 0.02333 0.05634 0.06318 0.08569 0.10449 0.11052 0.12514 0.14081 0.14956 0.16667 0.17065 0.17908 0.20713 0.21436 0.22640 0.23471 0.24249 0.24921 0.26660 0.28197 0.30169 0.31796 0.31941 0.32086 0.33664 0.34136 0.36776 0.37172 0.37545 0.40784 0.42810 0.44130 0.48321 0.50212 0.53043 0.53231 0.56001 0.56268 0.58901 0.60609 0.61086 0.65849 0.67484 0.68719 0.73531 0.73663 0.78510 0.78583 0.80293 0.82693 0.86259 0.87997 0.89699 0.94268 0.97424 1.03417 1.04571 1.07046 1.10156 1.13818 1.18282 1.25590 1.32820 1.36763 1.42408 1.56427 1.72410 1.78390 22.24123 22.45865 22.50411 22.54343 22.60696 22.68696 31.34223 31.49601 41.45163 41.52265 41.56092 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N N C C C C C C H H H H H H -0.215034 -0.223896 -0.172481 -0.055461 0.028420 0.211206 0.133481 -0.237262 -0.179137 -0.314190 -0.501683 0.300299 0.245312 0.251783 0.242768 0.242768 0.243107 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N N C C C C C C -0.215034 -0.223896 -0.172481 -0.055461 0.028420 0.211206 0.133481 0.063037 0.066175 -0.062407 0.226960 0.00000 -1.66544140e+00 1.29325238e+00 8.89832089e-05 1.17750373e+02 1.29687501e+00 1.20317064e+02 -2.99713246e-03 1.69942369e-03 3.95739033e+01 -19.7604 -10.3775 -8.4104 -0.0009 -0.0006 -0.0003 7.6732 104.5080 126.0909 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 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 -19.6302 104.5074 126.0904 156.5584 184.4374 262.8177 264.3081 365.6657 388.4656 436.2220 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