Gaussian 09 GINC-KIMIK2021 CBGUSER 000239615 EM64L-G09RevD.01 4-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 166.07449999999994 0 1 AuxInfo=1/0/N:10,9,12,11,6,8,4,5,7,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,8.2,10.1,11.1,12.1/rA:17O1O1O1NN2NNNC3C3C3C3HHHHH/rB:;;;;;s2s3;;s4s6;s7s9;s4s5s8;s1s5s10;s4;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1077.inp" -scrdir="/scratch/" chk=000239615.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 000239615 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 14 14 14 14 14 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 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 2 3 4 4 4 5 5 6 6 6 7 8 8 8 9 10 12 7 7 9 11 13 11 12 9 14 15 10 11 16 17 10 12 1.2 1.2467 1.2077 1.412 1.4554 1.0179 1.3058 1.4403 1.3689 1.0049 1.0455 1.4365 1.3858 1.0002 1.0147 1.4059 1.4879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 11 9 9 14 2 2 3 11 11 16 4 4 6 7 7 9 4 4 5 1 1 5 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 13 13 12 14 15 15 3 10 10 16 17 17 6 10 10 9 12 12 5 8 8 5 10 10 118.3523 120.3033 121.3445 123.3097 123.5481 118.7196 117.7323 122.6949 116.7835 120.5215 123.5237 118.2931 118.1832 116.5346 119.6588 123.8066 121.7318 117.0374 121.2307 122.3852 115.3832 122.2316 118.8758 126.0611 115.0632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 13 13 9 9 13 13 12 12 11 11 14 14 15 15 2 2 3 3 16 16 17 17 4 4 6 6 7 7 9 9 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 11 11 12 12 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 6 10 6 10 5 8 5 8 4 8 1 10 4 10 4 10 9 12 9 12 4 5 4 5 7 12 7 12 1 5 1 5 -179.9902 0.0004 0.0053 179.996 0.0009 -179.997 -179.9946 0.0075 -0.0001 179.9976 179.9765 -0.0018 -0.0341 179.9756 -179.9849 0.0249 -0.0051 179.9929 179.9902 -0.0117 -0.0137 179.9884 -179.9857 0.0164 179.9955 -0.0025 -0.0146 179.9875 0.0286 -179.9949 -179.9734 0.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 84 102 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= 3403 NPrTT= 18033 LenC2= 3197 LenP2D= 11516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.62D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01067 0.01210 0.01215 0.01374 0.01495 0.01702 0.01855 0.01879 0.01880 0.02045 0.02094 0.02103 0.06052 0.09889 0.10985 0.15393 0.15941 0.16003 0.16121 0.20669 0.21317 0.23440 0.24702 0.25000 0.25103 0.25724 0.29283 0.30337 0.35200 0.36685 0.38279 0.41964 0.42277 0.44645 0.45165 0.46397 0.47217 0.47654 0.49648 0.52487 0.55626 0.60506 0.73977 1.03297 1.05610 RFO step: Lambda=-3.32802742D-07. 1 2 0.00065035 0.00000042 0.00000046 0.00000025 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 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 2.37373 2.53085 2.41630 2.63475 2.67043 1.93140 2.47972 2.70743 2.57052 1.92538 1.97758 2.73073 2.60647 1.92091 1.92356 2.69239 2.83971 2.10509 2.07134 2.10675 2.12285 2.14443 1.96845 2.17030 2.10026 2.07073 2.11220 2.17012 2.02515 2.08791 2.04630 2.06034 2.17655 2.07775 2.10277 2.10267 2.15493 2.02324 2.10501 2.08336 2.17933 2.02049 3.14129 -0.00022 -0.00016 3.14151 0.00026 -3.14132 -3.14147 0.00013 0.00008 -3.14153 -3.14155 -0.00041 -0.00004 3.14147 -3.14123 0.00027 0.00018 -3.14129 -3.14074 0.00098 0.00008 -3.14150 -3.14157 0.00003 3.14159 -0.00013 0.00009 3.14156 -0.00017 -3.14129 3.14155 0.00043 0.00002 0.00019 0.00003 0.00003 0.00001 0.00003 0.00004 -0.00004 -0.00005 -0.00004 -0.00004 0.00018 0.00007 -0.00006 -0.00002 -0.00009 -0.00014 -0.00005 0.00005 0.00001 0.00001 -0.00005 0.00004 0.00000 -0.00004 -0.00008 0.00012 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00016 0.00007 0.00008 0.00000 -0.00002 0.00002 -0.00006 0.00009 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00002 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00008 -0.00027 0.00024 0.00009 -0.00004 0.00001 0.00011 -0.00008 -0.00001 -0.00004 -0.00010 0.00012 0.00003 -0.00005 -0.00001 -0.00005 -0.00021 -0.00005 0.00008 -0.00003 -0.00007 -0.00013 0.00021 -0.00008 -0.00009 0.00004 0.00004 0.00002 -0.00006 0.00004 -0.00013 -0.00003 0.00016 -0.00019 0.00013 0.00006 0.00003 0.00006 -0.00009 -0.00015 0.00008 0.00007 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00008 0.00005 0.00000 0.00000 0.00003 0.00003 0.00034 0.00036 -0.00036 -0.00034 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00002 0.00004 0.00002 0.00007 -0.00007 0.00009 -0.00005 -0.00001 0.00043 -0.00012 -0.00005 0.00004 0.00004 -0.00008 0.00005 -0.00005 -0.00001 -0.00012 0.00048 0.00010 -0.00003 -0.00003 -0.00012 -0.00028 -0.00010 0.00009 0.00001 0.00010 -0.00017 0.00010 0.00007 0.00002 -0.00013 0.00011 -0.00007 0.00007 0.00000 0.00002 -0.00006 0.00004 -0.00014 -0.00012 0.00026 0.00001 -0.00016 0.00016 0.00003 0.00019 -0.00022 0.00066 0.00040 0.00027 0.00001 -0.00018 -0.00028 0.00022 0.00012 -0.00017 -0.00007 -0.00046 0.00027 -0.00022 0.00006 -0.00164 -0.00135 -0.00042 -0.00079 -0.00086 -0.00123 0.00009 0.00000 0.00008 -0.00001 -0.00065 -0.00028 -0.00094 -0.00057 0.00110 0.00033 0.00073 -0.00004 0.00007 0.00016 0.00011 0.00005 0.00000 0.00006 0.00003 -0.00003 -0.00006 -0.00005 -0.00022 0.00060 0.00014 -0.00008 -0.00004 -0.00017 -0.00049 -0.00014 0.00017 -0.00003 0.00003 -0.00030 0.00031 -0.00002 -0.00007 -0.00009 0.00015 -0.00005 0.00001 0.00003 -0.00011 -0.00009 0.00020 -0.00033 0.00001 0.00032 0.00003 -0.00010 0.00007 -0.00012 0.00027 -0.00015 0.00068 0.00041 0.00027 0.00001 -0.00020 -0.00030 0.00021 0.00012 -0.00018 -0.00009 -0.00054 0.00032 -0.00023 0.00006 -0.00161 -0.00132 -0.00008 -0.00043 -0.00122 -0.00157 0.00008 -0.00001 0.00008 -0.00001 -0.00062 -0.00026 -0.00090 -0.00055 0.00118 0.00027 0.00082 -0.00009 2.37380 2.53101 2.41641 2.63479 2.67043 1.93145 2.47975 2.70739 2.57046 1.92533 1.97735 2.73134 2.60660 1.92083 1.92352 2.69223 2.83921 2.10495 2.07151 2.10672 2.12288 2.14414 1.96876 2.17028 2.10019 2.07064 2.11235 2.17008 2.02517 2.08794 2.04619 2.06025 2.17675 2.07742 2.10278 2.10299 2.15497 2.02314 2.10508 2.08324 2.17960 2.02034 -3.14122 0.00020 0.00011 3.14152 0.00006 3.14157 -3.14126 0.00025 -0.00011 3.14157 3.14109 -0.00009 -0.00026 3.14152 3.14035 -0.00105 0.00010 3.14146 3.14123 -0.00059 0.00017 -3.14151 -3.14149 0.00002 3.14097 -0.00039 -0.00081 3.14101 0.00101 -3.14102 -3.14082 0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000053 0.003623 0.000650 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.583190e-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 4 5 5 6 6 6 7 8 8 8 9 10 12 7 7 9 11 13 11 12 9 14 15 10 11 16 17 10 12 1.2561 1.3393 1.2787 1.3942 1.4131 1.0221 1.3122 1.4327 1.3603 1.0189 1.0465 1.445 1.3793 1.0165 1.0179 1.4248 1.5027 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 9 9 11 11 9 9 14 2 2 3 11 11 16 4 4 6 7 7 9 4 4 5 1 1 5 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 13 13 12 14 15 15 3 10 10 16 17 17 6 10 10 9 12 12 5 8 8 5 10 10 120.613 118.6792 120.7078 121.6301 122.867 112.7839 124.3491 120.3358 118.644 121.0202 124.339 116.0328 119.6282 117.2444 118.0486 124.7071 119.0464 120.4796 120.4739 123.4686 115.9229 120.6084 119.3679 124.8663 115.7658 -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 = -0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 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 11 11 13 13 9 9 13 13 12 12 11 11 14 14 15 15 2 2 3 3 16 16 17 17 4 4 6 6 7 7 9 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 9 9 9 9 11 11 11 11 11 11 12 12 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 6 10 6 10 5 8 5 8 4 8 1 10 4 10 4 10 9 12 9 12 4 5 4 5 7 12 7 12 1 5 1 -180.0175 -0.0126 -0.0094 179.9955 0.0151 180.0157 -179.9932 0.0074 0.0045 180.0039 180.0023 -0.0235 -0.002 179.9927 180.0208 0.0155 0.0102 180.0174 180.0488 0.0559 0.0048 -179.9946 -179.9988 0.0018 179.9997 -0.0074 0.005 179.9979 -0.0098 -179.9824 -180.0025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.07449999999994 AuxInfo=1/0/N:10,9,12,11,6,8,4,5,7,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,8.2,10.1,11.1,12.1/rA:17O1O1O1NN2NNNC3C3C3C3HHHHH/rB:;;;;;s2s3;;s4s6;s7s9;s4s5s8;s1s5s10;s4;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.105260 0.000000 2.569587 2.153933 0.000000 4.074473 4.148896 4.734658 0.000000 2.276802 4.757233 4.172257 2.420610 0.000000 4.837385 2.545249 4.130873 2.365288 4.194697 0.000000 2.864052 1.246719 1.207691 3.765192 3.774393 2.924248 0.000000 4.633818 6.304275 6.295232 2.401638 2.357083 4.766760 5.618692 0.000000 3.641993 2.738937 3.574902 1.412013 2.828859 1.368878 2.482800 3.690769 0.000000 2.399186 2.287298 2.298700 2.436182 2.470638 2.447845 1.436462 4.182818 1.405902 0.000000 3.475539 4.959407 4.923982 1.455432 1.305824 3.694235 4.234402 1.385785 2.462510 2.799499 0.000000 1.200023 3.619231 2.741026 2.876440 1.440297 3.800600 2.494095 3.699619 2.521845 1.487927 2.417714 0.000000 5.091446 4.777710 5.638133 1.017879 3.330854 2.560610 4.592488 2.607196 2.116666 3.359073 2.166936 3.894045 0.000000 5.718195 3.473447 5.135777 2.590274 4.782599 1.004943 3.928969 4.884982 2.098619 3.368678 4.037420 4.619482 2.371893 0.000000 5.016232 1.803046 3.750149 3.318630 4.828830 1.045477 2.582275 5.707266 2.083803 2.665362 4.540084 4.144017 3.602570 1.755206 0.000000 5.535294 6.730499 6.990628 2.606841 3.270859 4.868043 6.196329 1.000164 4.010659 4.771949 2.109897 4.523929 2.406066 4.777951 5.877280 0.000000 4.744370 7.007586 6.725202 3.328705 2.571864 5.682431 6.197115 1.014694 4.518990 4.786314 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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|17 H 1S|2S 1.13246 0.85917 0.97764 0.83339 1.30807 1.11223 0.98704 0.37230 0.21930 0.33910 1.13253 0.85906 0.96716 0.92184 1.25269 1.01626 1.10318 0.40184 0.22941 0.41032 1.13261 0.85888 0.98662 0.90975 1.28163 1.02643 1.03991 0.35702 0.20295 0.33936 1.15910 0.83123 0.82008 0.74348 0.95166 0.97114 1.19939 0.13960 0.17010 0.48903 1.15966 0.83043 0.87985 0.70674 0.98370 1.05552 0.92669 0.04633 0.13381 0.31405 1.15907 0.83131 0.82071 0.75378 1.03006 0.94858 1.17399 0.27300 0.15158 0.51515 1.15946 0.83056 0.89785 0.55565 1.02294 0.97093 1.00144 0.18083 0.01428 0.29292 1.15903 0.83141 0.81889 0.72315 0.94599 1.00321 1.21806 0.17921 0.19107 0.54594 1.17445 0.81415 0.77858 0.19339 0.82830 0.91307 0.78849 -0.05545 -0.00541 0.16322 1.17410 0.81422 0.74367 0.36789 0.78559 0.90739 0.96239 0.00550 -0.03114 0.26743 1.17448 0.81448 0.78452 0.17851 0.85594 0.85233 0.80698 -0.00110 0.18984 0.17348 1.17442 0.81408 0.78927 0.24685 0.86537 0.90282 0.77148 0.13034 0.10949 0.17097 0.49424 0.20354 0.49952 0.19637 0.45001 0.14986 0.50115 0.18973 0.48344 0.15599 -8.1264 9.7847 -0.0013 12.7192 -60.3865 -65.3235 -69.3237 -4.7930 -0.0031 0.0003 4.6247 -0.3123 -4.3125 -4.7930 -0.0031 0.0003 -125.0897 73.8328 -0.0064 -14.0578 17.0505 0.0105 10.7997 -8.8329 -0.0223 0.0027 -1246.7999 -695.8086 -64.1666 -28.4223 -0.0409 -6.1027 0.0247 -0.0034 0.0382 -352.8563 -278.2306 -149.4562 0.0160 -0.0081 -0.8934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.07449999999994 AuxInfo=1/0/N:10,9,12,11,6,8,4,5,7,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,8.2,10.1,11.1,12.1/rA:17O1O1O1NN2NNNC3C3C3C3HHHHH/rB:;;;;;s2s3;;s4s6;s7s9;s4s5s8;s1s5s10;s4;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.295779 0.000000 2.698887 2.271211 0.000000 4.098041 4.173074 4.787783 0.000000 2.322857 4.881482 4.294840 2.400852 0.000000 4.904477 2.530808 4.183022 2.351734 4.204777 0.000000 2.961554 1.339268 1.278650 3.736070 3.821021 2.904479 0.000000 4.661099 6.342595 6.374187 2.367174 2.338254 4.717109 5.606165 0.000000 3.710046 2.779672 3.646638 1.394247 2.848737 1.360260 2.473311 3.658870 0.000000 2.448287 2.395250 2.372232 2.417021 2.486468 2.467223 1.445043 4.161328 1.424753 0.000000 3.519019 5.012650 5.007826 1.413129 1.312214 3.656780 4.229156 1.379284 2.438751 2.784117 0.000000 1.256124 3.771105 2.873122 2.843183 1.432708 3.820198 2.559134 3.666547 2.541583 1.502709 2.397175 0.000000 5.119059 4.771144 5.685314 1.022051 3.311034 2.526866 4.554686 2.563673 2.087160 3.341627 2.125231 3.864807 0.000000 5.788779 3.460758 5.201821 2.580163 4.784577 1.018869 3.923228 4.816688 2.095868 3.395780 3.989553 4.637397 2.330113 0.000000 4.983838 1.669867 3.682207 3.261532 4.764640 1.046488 2.451963 5.616802 2.011954 2.585001 4.447763 4.076474 3.558288 1.826593 0.000000 5.588234 6.769279 7.086239 2.606430 3.277888 4.830404 6.197915 1.016502 3.997435 4.775375 2.125431 4.517336 2.384292 4.712836 5.815772 0.000000 4.719024 7.035971 6.775581 3.278549 2.503394 5.622342 6.162746 1.017906 4.470214 4.733745 2.042286 3.933992 3.574478 5.794651 6.469216 1.758541 0.000000 1.5627287 0.7867772 0.5233097 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= 127 127 127 127 127 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 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= 3403 NPrTT= 18033 LenC2= 3190 LenP2D= 11487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.69D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -653.583762061130 -653.572810052278 0.010952008853 -653.253405811719 0.319404240558 -653.382673490710 -0.129267678990 -653.845754392017 -0.463080901307 -653.703093459731 0.142660932286 -653.902688613186 -0.199595153455 -653.954311019401 -0.051622406215 -653.990596880903 -0.036285861502 -653.990868357371 -0.000271476468 -653.990988342175 -0.000119984805 -653.990996295094 -0.000007952919 -653.990999015447 -0.000002720353 -653.990977461772 0.000021553675 -653.990977436135 0.000000025636 -653.990977532624 -0.000000096489 -653.990977579588 -0.000000046964 -653.990977634385 -0.000000054797 -653.990977636491 -0.000000002106 -653.990977636573 -0.000000000082 -653.990977636590 -0.000000000018 -653.990977637 21 6.519721633973e+02 -2.960480813800e+03 9.406366043575e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 939524096 MDV= 903196383 LenX= 903196383 LenY= 903179042 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.19715788e+00 3.84960410e+00 -5.17774956e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 7 7 7 7 7 6 6 6 6 1 1 1 1 1 0.031685257 -0.077955890 0.000014000 0.051440063 0.081156031 -0.000021984 0.048841864 -0.091345194 0.000012635 0.004874421 -0.024459495 -0.000000427 -0.010530520 0.001836434 -0.000012878 0.014135336 0.001510788 -0.000015399 -0.069578445 0.020725153 0.000011335 0.011332547 -0.007586449 0.000005941 -0.004232599 0.014278043 0.000008046 -0.018564871 -0.011222612 -0.000020538 0.008182965 0.014285304 -0.000008615 -0.038772429 0.067375201 0.000021347 -0.000172257 0.003326858 0.000001060 -0.011549823 0.009081602 0.000000470 -0.012966668 -0.011265689 0.000007977 -0.006565258 0.014312930 0.000000548 0.002440417 -0.004053012 -0.000003519 0.091345194 0.028435163 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -654.013894708395 -654.013932433825 -0.000037725431 -654.013931055818 0.000001378008 -654.013932597583 -0.000001541765 -654.013932703115 -0.000000105532 -654.013932907900 -0.000000204786 -654.013932908744 -0.000000000844 -654.013932908882 -0.000000000138 -654.013932908915 -0.000000000033 -654.013932908891 0.000000000024 -654.013932909 10 6.513362424114e+02 -2.944019396937e+03 9.327794113914e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 939524096 MDV= 903196383 LenX= 903196383 LenY= 903179042 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= 8515 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 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 -18.784637 -18.780121 -18.732485 -14.200472 -14.103881 -14.060498 -14.060115 -14.002635 -10.058015 -10.057832 -10.010605 -9.973969 -1.090389 -0.984597 -0.944184 -0.930003 -0.910683 -0.857623 -0.835176 -0.769901 -0.674726 -0.628233 -0.614505 -0.569352 -0.549245 -0.528717 -0.492705 -0.487453 -0.472796 -0.464128 -0.455412 -0.437110 -0.414914 -0.374816 -0.348982 -0.347196 -0.283576 -0.254982 -0.250614 -0.240735 -0.234667 -0.226000 -0.224439 -0.191231 -0.118237 -0.062486 -0.044339 -0.018394 0.015572 0.043630 0.062084 0.069643 0.071983 0.106061 0.128333 0.140886 0.166700 0.168212 0.199313 0.214125 0.216655 0.223301 0.247100 0.265590 0.281357 0.292830 0.299984 0.315595 0.325055 0.327203 0.364137 0.381179 0.391591 0.394641 0.415710 0.422426 0.448614 0.474097 0.488254 0.493802 0.509376 0.511469 0.526380 0.559114 0.567127 0.592514 0.632693 0.656725 0.664947 0.684762 0.704814 0.715565 0.740857 0.744687 0.763990 0.793151 0.796836 0.808053 0.819272 0.855332 0.891433 0.917400 0.940804 0.985234 0.994946 1.016339 1.039166 1.069996 1.092498 1.137849 1.246252 1.348336 1.358168 1.399495 1.464456 1.574352 1.718271 1.770364 22.261232 22.386333 22.523493 22.622865 31.350931 31.381483 31.425683 31.469541 31.517304 41.467662 41.558075 41.585117 29.116425 29.117322 29.116715 22.047612 22.044388 22.044814 22.046229 22.044683 15.959311 15.958098 15.957750 15.954861 2.466338 1.875612 2.496824 2.659677 2.108257 2.075392 2.109423 1.994020 1.960804 1.802806 1.804072 1.546207 1.741371 1.679018 1.843030 1.768296 1.788233 1.408434 2.261786 1.509789 2.516322 1.388851 2.448577 1.549947 1.786048 2.295849 2.418478 2.170090 1.833851 1.956865 2.417936 2.577711 2.565923 2.170251 2.097130 1.302422 1.478287 1.753226 1.990456 2.425949 2.930499 1.880816 2.609459 1.997887 1.851972 2.670282 1.988359 1.717873 1.177271 1.960894 1.185164 1.708192 2.407878 2.488654 1.431248 2.264244 1.409600 2.034472 2.835317 1.905769 2.063742 1.622577 2.808538 2.764532 1.983116 2.700865 2.062921 3.369998 2.596102 2.027267 3.010559 2.465198 2.046733 2.551322 2.166529 2.467089 2.246748 2.598974 2.689246 2.573629 2.356144 2.739087 2.518042 2.749867 2.505569 2.556371 2.656025 2.748497 3.036698 2.732074 2.510338 3.002363 2.746220 2.827749 2.829004 2.755064 2.694323 2.607984 3.392256 3.624462 3.896156 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 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0.20352 0.54054 1.17444 0.81414 0.78018 0.19025 0.83266 0.91714 0.78651 -0.04030 -0.01300 0.16652 1.17417 0.81424 0.74437 0.38714 0.77335 0.89939 0.95111 -0.02908 -0.03754 0.26104 1.17442 0.81448 0.78523 0.15392 0.86057 0.86756 0.80977 -0.00110 0.18533 0.17090 1.17450 0.81412 0.78802 0.27130 0.85481 0.88338 0.76277 0.13963 0.09861 0.18340 0.49273 0.19929 0.49105 0.19821 0.44580 0.16081 0.49237 0.19334 0.48114 0.15377 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 N N N C C C C H H H H H -0.181955 -0.315755 -0.155778 -0.443054 -0.035952 -0.648979 0.049592 -0.621234 0.391461 0.061809 0.178916 0.029458 0.307976 0.310736 0.393386 0.314286 0.365088 0.00000 -3.51203358e+00 3.93109831e+00 -7.14480739e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.9267 9.9919 -0.0018 13.3986 -61.9952 -66.5588 -69.6398 -6.2674 0.0021 -0.0025 4.0694 -0.4942 -3.5751 -6.2674 0.0021 -0.0025 -131.1533 73.9453 -0.0217 -17.5800 16.0604 -0.0163 9.5071 -8.5271 -0.0276 -0.0072 -1291.4960 -727.8435 -64.5266 -45.0693 0.0747 -21.4264 0.0273 0.0143 0.0389 -364.0108 -282.9087 -152.6575 -0.0088 -0.0039 -2.1579 0 -654.0139329 5.879E-9 8.616E-5 3.0254826,-0.3674468,-2.6580359,-4.6596327,0.0015409,-0.0018606 C01 [X(C4H5N5O3)] -3.5120336 3.9310983 -0.0007145 @ -0.000058121 -0.000042269 0.000026772 0.000083881 0.000167969 0.000016404 0.000070757 0.000001807 0.000034047 -0.000013980 0.000044492 0.000000321 0.000058857 -0.000038785 0.000014662 0.000051587 -0.000038881 -0.000015636 0.000027584 -0.000176710 -0.000088777 -0.000113958 0.000047984 0.000000369 0.000142213 -0.000013117 0.000003234 -0.000425497 -0.000069435 0.000039781 0.000062215 -0.000009086 0.000005361 0.000130877 0.000149849 -0.000061018 -0.000027706 0.000015899 -0.000000580 0.000001345 -0.000046036 -0.000002330 -0.000033477 0.000021661 0.000028050 0.000032554 -0.000040479 -0.000001669 0.000010868 0.000025138 0.000001009 166.07449999999994 AuxInfo=1/0/N:10,9,12,11,6,8,4,5,7,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,8.2,10.1,11.1,12.1/rA:17O1O1O1NN2NNNC3C3C3C3HHHHH/rB:;;;;;s2s3;;s4s6;s7s9;s4s5s8;s1s5s10;s4;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000239615 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C4H5N5O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 166.07449999999994 0 1 AuxInfo=1/0/N:10,9,12,11,6,8,4,5,7,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,8.2,10.1,11.1,12.1/rA:17O1O1O1NN2NNNC3C3C3C3HHHHH/rB:;;;;;s2s3;;s4s6;s7s9;s4s5s8;s1s5s10;s4;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1706.inp" -scrdir="/scratch/" chk=000239615-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 000239615 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 14 14 14 14 14 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 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| 0.000400 0.000083 0.001300 0.000410 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.598584e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 705.8898030030 130 308 130 44 44 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 0 166.07449999999994 AuxInfo=1/0/N:10,9,12,11,6,8,4,5,7,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,8.2,10.1,11.1,12.1/rA:17O1O1O1NN2NNNC3C3C3C3HHHHH/rB:;;;;;s2s3;;s4s6;s7s9;s4s5s8;s1s5s10;s4;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.295778 0.000000 2.698886 2.271211 0.000000 4.098041 4.173074 4.787784 0.000000 2.322857 4.881482 4.294840 2.400852 0.000000 4.904478 2.530809 4.183023 2.351734 4.204778 0.000000 2.961554 1.339268 1.278651 3.736069 3.821021 2.904479 0.000000 4.661100 6.342595 6.374187 2.367174 2.338254 4.717109 5.606164 0.000000 3.710046 2.779672 3.646637 1.394247 2.848738 1.360261 2.473310 3.658870 0.000000 2.448287 2.395250 2.372232 2.417021 2.486468 2.467224 1.445042 4.161328 1.424753 0.000000 3.519019 5.012650 5.007826 1.413129 1.312214 3.656780 4.229155 1.379285 2.438751 2.784116 0.000000 1.256124 3.771104 2.873122 2.843183 1.432709 3.820198 2.559134 3.666548 2.541582 1.502708 2.397175 0.000000 5.119059 4.771144 5.685313 1.022051 3.311034 2.526865 4.554685 2.563673 2.087160 3.341626 2.125230 3.864806 0.000000 5.788779 3.460758 5.201821 2.580163 4.784578 1.018868 3.923227 4.816688 2.095869 3.395781 3.989553 4.637397 2.330114 0.000000 4.983838 1.669866 3.682208 3.261532 4.764640 1.046489 2.451962 5.616802 2.011954 2.585001 4.447763 4.076474 3.558288 1.826593 0.000000 5.588234 6.769279 7.086239 2.606431 3.277888 4.830404 6.197915 1.016502 3.997435 4.775375 2.125431 4.517337 2.384293 4.712836 5.815772 0.000000 4.719023 7.035971 6.775581 3.278549 2.503393 5.622342 6.162746 1.017907 4.470214 4.733744 2.042287 3.933991 3.574478 5.794652 6.469216 1.758541 0.000000 C4H5N5O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.07449999999994 AuxInfo=1/0/N:10,9,12,11,6,8,4,5,7,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,8.2,10.1,11.1,12.1/rA:17O1O1O1NN2NNNC3C3C3C3HHHHH/rB:;;;;;s2s3;;s4s6;s7s9;s4s5s8;s1s5s10;s4;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;; 1.5627286 0.7867772 0.5233098 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= 3403 NPrTT= 18033 LenC2= 3190 LenP2D= 11487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.69D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -653.576763653630 -653.534795960343 0.041967693287 -653.039848822545 0.494947137798 -653.110042642585 -0.070193820040 -653.845857700713 -0.735815058128 -653.611166218214 0.234691482499 -653.938549896566 -0.327383678352 -653.996355253559 -0.057805356993 -654.013106641871 -0.016751388312 -654.013818983872 -0.000712342001 -654.013895275922 -0.000076292050 -654.013915140933 -0.000019865010 -654.013917890395 -0.000002749462 -654.013927710904 -0.000009820509 -654.013925923305 0.000001787599 -654.013927921245 -0.000001997940 -654.013927912183 0.000000009062 -654.013927980020 -0.000000067837 -654.013927989659 -0.000000009640 -654.013927989951 -0.000000000292 -654.013927989972 -0.000000000021 -654.013927989985 -0.000000000013 -654.013927990 22 6.513362631082e+02 -2.944019432477e+03 9.327794383757e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451906. IVT= 71056 IEndB= 71056 NGot= 939524096 MDV= 903196171 LenX= 903196171 LenY= 903178830 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= 8515 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37386115. 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= 8515 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= 7.01D-15 1.85D-09 XBig12= 4.06D+02 1.11D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.01D-15 1.85D-09 XBig12= 4.70D+02 7.19D+00. 51 vectors produced by pass 2 Test12= 7.01D-15 1.85D-09 XBig12= 1.17D+00 1.57D-01. 51 vectors produced by pass 3 Test12= 7.01D-15 1.85D-09 XBig12= 7.61D-04 3.64D-03. 47 vectors produced by pass 4 Test12= 7.01D-15 1.85D-09 XBig12= 3.24D-07 7.48D-05. 12 vectors produced by pass 5 Test12= 7.01D-15 1.85D-09 XBig12= 3.07D-11 9.18D-07. 2 vectors produced by pass 6 Test12= 7.01D-15 1.85D-09 XBig12= 1.48D-14 2.28D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 265 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.739 11.179 118.663 -0.001 0.005 36.527 277.667 64.126 340.169 -0.006 -0.009 52.547 (Enter /mnt/data/applications/G09/g09/l716.exe) PT504S Sun Feb 4 15:04:09 2018 -18.78464 -18.78012 -18.73248 -14.20047 -14.10388 -14.06050 -14.06011 -14.00263 -10.05801 -10.05783 -10.01060 -9.97397 -1.09039 -0.98460 -0.94418 -0.93000 -0.91068 -0.85762 -0.83518 -0.76990 -0.67473 -0.62823 -0.61450 -0.56935 -0.54925 -0.52872 -0.49270 -0.48745 -0.47280 -0.46413 -0.45541 -0.43711 -0.41491 -0.37482 -0.34898 -0.34719 -0.28358 -0.25498 -0.25061 -0.24073 -0.23467 -0.22600 -0.22444 -0.19123 -0.11824 -0.06249 -0.04434 -0.01839 0.01557 0.04363 0.06208 0.06964 0.07198 0.10606 0.12834 0.14089 0.16670 0.16821 0.19932 0.21413 0.21667 0.22331 0.24711 0.26559 0.28136 0.29283 0.29998 0.31559 0.32507 0.32720 0.36415 0.38118 0.39159 0.39465 0.41571 0.42243 0.44861 0.47410 0.48825 0.49380 0.50938 0.51146 0.52639 0.55912 0.56713 0.59252 0.63270 0.65672 0.66495 0.68476 0.70481 0.71556 0.74086 0.74468 0.76399 0.79315 0.79684 0.80805 0.81927 0.85534 0.89143 0.91740 0.94081 0.98524 0.99495 1.01634 1.03916 1.07000 1.09250 1.13785 1.24626 1.34834 1.35818 1.39950 1.46446 1.57435 1.71828 1.77037 22.26123 22.38633 22.52349 22.62287 31.35093 31.38148 31.42568 31.46954 31.51731 41.46766 41.55808 41.58512 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 N N N C C C C H H H H H -0.181953 -0.315755 -0.155787 -0.443056 -0.035958 -0.649000 0.049593 -0.621246 0.391502 0.061804 0.178913 0.029459 0.307975 0.310741 0.393390 0.314287 0.365090 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N N N N C C C C -0.181953 -0.315755 -0.155787 -0.135081 -0.035958 0.055131 0.049593 0.058131 0.391502 0.061804 0.178913 0.029459 0.00000 3.57345052e+00 3.87532064e+00 7.14170408e-04 1.35739036e+02 1.11786381e+01 1.18663459e+02 -7.87144738e-04 4.97223361e-03 3.65269067e+01 -52.8199 -9.1851 -6.0239 -0.0010 -0.0009 -0.0008 4.6903 68.5522 136.5175 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 -52.8131 68.5509 136.5142 175.3719 194.0697 260.0258 262.8079 327.6765 369.0510 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