Gaussian 09 GINC-KIMIK2022 CBGUSER 000217200 EM64L-G09RevD.01 6-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 266.1487999999998 0 1 AuxInfo=1/0/N:19,14,13,18,12,15,11,16,17,10,20,6,7,8,9,5,2,3,4,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.2,17.1,18.1,19.1/rA:27OO1O1O1NN2N2NN2C3C3C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;s3s4;;;s6;s7s8;s1;s10;s10;s11;s12;s5s13s14;s2s11;s1;s16s17;s12;s6s7s17;s13;s14;s18;s19;s19;s19;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13406.inp" -scrdir="/scratch/" chk=000217200.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 000217200 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 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 16 17 17 18 19 19 19 10 17 16 5 5 15 8 20 9 20 9 27 11 12 13 16 14 19 15 21 15 22 18 18 20 23 24 25 26 1.388 1.3958 1.2094 1.2186 1.2201 1.4779 1.3525 1.3721 1.289 1.4288 1.3762 1.0215 1.4001 1.4231 1.4057 1.4886 1.388 1.4873 1.3947 1.1017 1.4156 1.0986 1.4771 1.3435 1.46 1.0961 1.1032 1.0979 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 10 3 3 4 8 9 6 6 9 7 1 1 11 10 10 13 10 10 14 11 11 15 12 12 15 5 5 13 2 2 11 1 1 18 16 16 17 12 12 12 24 24 25 6 6 7 1 5 5 5 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 17 4 15 15 20 20 9 27 27 8 11 12 12 13 16 16 14 19 19 15 21 21 15 22 22 13 14 14 11 18 18 18 20 20 17 23 23 24 25 26 25 26 26 7 17 17 117.2537 125.077 117.5228 117.4002 103.8356 107.2966 111.714 122.9269 125.359 108.212 122.9238 113.9394 123.1367 118.6366 120.4608 120.9025 117.0914 120.0953 122.8133 118.9805 119.7567 121.2628 120.3785 120.7626 118.8589 119.6173 118.6065 121.7763 123.3157 123.4743 113.21 123.9691 109.238 126.7929 122.1825 115.7673 122.0502 111.3035 113.075 111.3007 107.3865 106.0261 107.3863 108.9418 125.4279 125.6303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 17 17 10 10 3 3 4 4 20 20 8 8 20 9 9 6 27 1 1 12 12 1 1 11 11 10 10 16 16 10 10 13 13 10 10 19 19 10 10 10 14 14 14 11 11 21 21 12 12 22 22 2 2 11 11 1 1 20 20 1 1 18 18 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 10 10 17 17 15 15 15 15 8 8 20 20 9 20 20 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 19 19 19 19 19 19 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 20 20 20 20 11 12 18 20 13 14 13 14 9 27 7 17 8 6 17 7 7 13 16 13 16 14 19 14 19 15 21 15 21 2 18 2 18 15 22 15 22 24 25 26 24 25 26 5 14 5 14 5 13 5 13 17 23 17 23 16 23 16 23 6 7 6 7 -0.0051 179.9962 0.0034 -179.9969 -0.0335 179.9658 179.9693 -0.0315 -0.0288 179.9979 0.0199 -179.9899 -0.0133 -0.0043 -179.9945 0.0275 -179.9999 -179.9983 0.0007 0.0003 179.9993 179.9988 -0.0037 0.0 179.9975 -0.0006 179.9951 -179.9996 -0.0039 179.999 0.005 -0.0021 -179.996 0.0 179.9987 -179.9974 0.0012 58.9274 179.9084 -59.113 -121.0752 -0.0942 120.8844 179.9999 0.0007 0.0042 -179.995 -179.9995 -0.0003 0.0018 -179.9991 179.9993 -0.0007 -0.0067 179.9932 0.0027 -179.9972 -179.9968 0.0032 -179.9883 0.0003 0.0113 179.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 162 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 27 27 27 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= 9045 NPrTT= 48027 LenC2= 7718 LenP2D= 25678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.28D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00661 0.00934 0.00992 0.01266 0.01295 0.01492 0.01552 0.01628 0.01648 0.01737 0.01802 0.01803 0.01930 0.01945 0.01955 0.02004 0.02023 0.02026 0.02094 0.02117 0.02404 0.07277 0.07381 0.09588 0.13935 0.15821 0.16000 0.16000 0.16000 0.16051 0.16075 0.17616 0.22840 0.23541 0.23700 0.24649 0.24995 0.25000 0.25000 0.25000 0.25000 0.25000 0.25006 0.25499 0.27324 0.27607 0.32235 0.33326 0.33331 0.33499 0.33545 0.33841 0.33945 0.34112 0.34467 0.36367 0.37144 0.38743 0.39538 0.40815 0.42296 0.43492 0.43800 0.44222 0.45364 0.45900 0.46857 0.47978 0.49347 0.54706 0.56645 0.59543 0.74854 0.95650 0.99040 RFO step: Lambda=-3.95036528D-05. 1 2 3 0.00209641 0.00000302 0.00000000 0.00000731 0.00000685 0.00000685 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.65590 2.63860 2.40670 2.43947 2.44529 2.80358 2.57036 2.59449 2.55762 2.64611 2.63797 1.92860 2.68504 2.68937 2.67200 2.81934 2.65636 2.85783 2.64778 2.06640 2.68055 2.06592 2.76994 2.59689 2.76347 2.06467 2.08715 2.08112 2.08718 2.07234 2.16622 2.06088 2.05608 1.76031 1.86623 2.00898 2.14102 2.13319 1.82100 2.11828 2.01035 2.15456 2.07064 2.10171 2.11084 2.03563 2.10868 2.13887 2.06559 2.08922 2.12838 2.10011 2.10944 2.07363 2.07712 2.06622 2.13984 2.13822 2.14441 2.00055 2.14890 1.95294 2.18134 2.12460 2.07482 2.08377 1.93876 1.93501 1.93869 1.89730 1.85440 1.89722 1.96826 2.14078 2.17414 0.00008 -3.14148 -0.00009 3.14150 -0.00017 3.14143 -3.14130 0.00030 0.00038 -3.14144 -0.00047 3.14137 -0.00015 0.00042 -3.14143 -0.00015 -3.14152 -3.14155 0.00008 0.00001 -3.14154 3.14154 -0.00009 -0.00002 3.14153 -0.00001 -3.14158 3.14155 -0.00002 -3.14130 -0.00023 0.00033 3.14141 0.00002 -3.14157 -3.14152 0.00007 1.02886 3.14049 -1.03122 -2.11278 -0.00115 2.11032 -3.14158 0.00001 -0.00001 3.14158 3.14157 -0.00002 -0.00002 3.14158 3.14129 -0.00034 0.00022 -3.14141 -0.00007 3.14156 3.14152 -0.00003 3.14144 0.00013 -0.00015 -3.14146 0.00012 0.00057 -0.00173 -0.00176 -0.00179 0.00098 0.00069 0.00096 0.00020 0.00036 -0.00103 0.00000 0.00013 0.00038 0.00000 0.00090 -0.00007 -0.00013 0.00011 -0.00001 0.00051 0.00001 0.00119 0.00007 0.00021 -0.00003 0.00015 0.00018 0.00014 0.00017 0.00017 0.00004 -0.00021 0.00109 0.00003 -0.00114 0.00059 0.00055 0.00116 0.00004 0.00009 -0.00013 0.00003 0.00018 -0.00020 -0.00004 -0.00010 0.00013 0.00033 -0.00010 -0.00023 0.00029 -0.00017 -0.00012 0.00026 0.00023 -0.00049 0.00035 0.00011 -0.00046 -0.00012 0.00006 0.00006 0.00019 -0.00039 0.00019 0.00014 0.00003 0.00014 -0.00010 -0.00014 -0.00010 -0.00114 0.00053 0.00061 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00003 -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 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00015 0.00099 -0.00025 0.00010 -0.00005 0.00286 0.00116 -0.00142 -0.00147 0.00217 0.00144 -0.00004 0.00025 0.00028 0.00016 0.00046 0.00004 0.00007 -0.00037 -0.00001 -0.00015 0.00005 0.00098 0.00020 -0.00048 0.00008 0.00014 0.00024 0.00014 -0.00005 0.00049 -0.00026 -0.00038 0.00083 0.00087 -0.00064 0.00033 0.00031 -0.00022 0.00024 0.00000 -0.00024 0.00024 0.00029 -0.00053 0.00001 -0.00022 0.00021 -0.00038 0.00014 0.00024 -0.00015 -0.00022 0.00037 -0.00013 -0.00038 0.00051 0.00076 -0.00012 -0.00064 -0.00035 -0.00003 0.00039 0.00052 -0.00084 0.00032 0.00009 -0.00032 0.00009 0.00017 -0.00017 0.00017 -0.00084 0.00124 -0.00041 -0.00002 -0.00003 0.00002 0.00002 -0.00120 -0.00121 0.00112 0.00111 -0.00010 -0.00004 0.00012 0.00006 0.00004 -0.00011 -0.00004 0.00004 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00008 0.00006 -0.00009 0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00009 -0.00004 0.00001 -0.00010 -0.00004 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00008 0.00009 -0.00006 -0.00005 0.00002 0.00001 0.00002 0.00001 0.00004 -0.00003 0.00005 -0.00003 -0.00048 0.00043 -0.00407 -0.00472 -0.00475 0.00051 -0.00029 0.00175 -0.00272 0.00136 -0.00310 -0.00004 -0.00088 0.00075 -0.00031 0.00188 -0.00075 -0.00134 0.00009 0.00029 0.00091 0.00018 0.00286 -0.00144 0.00058 0.00001 0.00018 0.00007 0.00018 -0.00006 0.00110 -0.00032 -0.00077 0.00326 -0.00022 -0.00351 0.00099 0.00253 0.00398 0.00055 -0.00009 -0.00046 -0.00014 0.00040 -0.00025 0.00009 -0.00049 0.00040 0.00168 -0.00033 -0.00136 0.00113 -0.00045 -0.00068 0.00112 0.00118 -0.00230 0.00101 0.00065 -0.00166 0.00012 -0.00102 0.00089 0.00064 -0.00263 0.00199 0.00082 0.00142 0.00083 -0.00126 -0.00073 -0.00125 -0.00352 0.00156 0.00196 -0.00011 -0.00018 0.00012 0.00014 0.00184 0.00183 -0.00184 -0.00185 -0.00075 -0.00031 0.00093 0.00043 0.00030 -0.00082 -0.00031 0.00030 -0.00014 -0.00011 -0.00019 -0.00003 -0.00011 0.00009 0.00007 0.00001 0.00000 0.00003 -0.00002 0.00011 0.00006 -0.00065 0.00045 -0.00074 0.00037 0.00000 0.00000 0.00001 0.00002 0.00016 0.00008 0.00002 0.00014 0.00006 0.00000 -0.00004 -0.00003 0.00002 0.00003 0.00002 0.00001 0.00002 0.00000 0.00066 0.00076 -0.00044 -0.00035 0.00017 0.00008 0.00016 0.00006 0.00024 -0.00032 0.00025 -0.00030 -0.00063 0.00142 -0.00432 -0.00462 -0.00480 0.00337 0.00087 0.00034 -0.00419 0.00353 -0.00166 -0.00008 -0.00062 0.00103 -0.00015 0.00235 -0.00071 -0.00127 -0.00027 0.00028 0.00076 0.00022 0.00384 -0.00124 0.00010 0.00009 0.00032 0.00031 0.00031 -0.00011 0.00164 -0.00053 -0.00111 0.00409 0.00066 -0.00415 0.00131 0.00284 0.00376 0.00079 -0.00009 -0.00070 0.00009 0.00069 -0.00078 0.00010 -0.00072 0.00062 0.00130 -0.00019 -0.00111 0.00099 -0.00067 -0.00032 0.00099 0.00080 -0.00179 0.00177 0.00053 -0.00230 -0.00023 -0.00105 0.00128 0.00116 -0.00347 0.00231 0.00091 0.00109 0.00091 -0.00109 -0.00091 -0.00108 -0.00435 0.00280 0.00155 -0.00013 -0.00021 0.00014 0.00016 0.00064 0.00062 -0.00072 -0.00074 -0.00084 -0.00035 0.00105 0.00049 0.00035 -0.00093 -0.00035 0.00033 -0.00016 -0.00012 -0.00021 -0.00003 -0.00012 0.00010 0.00008 0.00002 0.00000 0.00003 -0.00002 0.00012 0.00007 -0.00073 0.00050 -0.00082 0.00041 0.00000 -0.00001 0.00002 0.00001 0.00006 0.00004 0.00003 0.00005 0.00002 0.00001 -0.00003 -0.00001 0.00002 0.00004 0.00001 -0.00001 0.00002 0.00000 0.00074 0.00084 -0.00050 -0.00039 0.00020 0.00009 0.00018 0.00007 0.00028 -0.00035 0.00030 -0.00033 2.65528 2.64002 2.40238 2.43486 2.44049 2.80695 2.57124 2.59483 2.55343 2.64964 2.63631 1.92852 2.68442 2.69040 2.67185 2.82169 2.65565 2.85656 2.64751 2.06668 2.68132 2.06614 2.77378 2.59566 2.76357 2.06476 2.08747 2.08143 2.08750 2.07223 2.16785 2.06036 2.05498 1.76440 1.86688 2.00482 2.14233 2.13603 1.82476 2.11907 2.01026 2.15386 2.07073 2.10239 2.11006 2.03573 2.10796 2.13949 2.06689 2.08903 2.12726 2.10110 2.10877 2.07332 2.07811 2.06702 2.13806 2.13999 2.14494 1.99825 2.14867 1.95189 2.18262 2.12576 2.07135 2.08608 1.93967 1.93610 1.93961 1.89621 1.85349 1.89614 1.96391 2.14358 2.17569 -0.00005 3.14149 0.00005 -3.14153 0.00047 -3.14113 3.14117 -0.00044 -0.00046 3.14140 0.00058 -3.14133 0.00019 -0.00051 3.14140 0.00018 3.14151 3.14152 -0.00013 -0.00002 3.14152 -3.14154 -0.00001 0.00000 3.14153 0.00002 3.14158 -3.14152 0.00004 3.14115 0.00028 -0.00049 -3.14137 0.00002 -3.14158 -3.14150 0.00008 1.02893 3.14053 -1.03119 -2.11273 -0.00113 2.11033 3.14158 0.00000 0.00002 -3.14156 3.14158 -0.00002 0.00000 3.14158 -3.14115 0.00051 -0.00028 3.14138 0.00013 -3.14153 -3.14148 0.00004 -3.14146 -0.00022 0.00015 3.14139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001787 0.000417 0.007858 0.002095 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.517894e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 16 17 17 18 19 19 19 10 17 16 5 5 15 8 20 9 20 9 27 11 12 13 16 14 19 15 21 15 22 18 18 20 23 24 25 26 1.4054 1.3963 1.2736 1.2909 1.294 1.4836 1.3602 1.3729 1.3534 1.4003 1.396 1.0206 1.4209 1.4232 1.414 1.4919 1.4057 1.5123 1.4011 1.0935 1.4185 1.0932 1.4658 1.3742 1.4624 1.0926 1.1045 1.1013 1.1045 -DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = -0.0017|-DE/DX = -0.0018|-DE/DX = -0.0018|-DE/DX = 0.001|-DE/DX = 0.0007|-DE/DX = 0.001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0009|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0012|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 10 3 3 4 8 9 6 6 9 7 1 1 11 10 10 13 10 10 14 11 11 15 12 12 15 5 5 13 2 2 11 1 1 18 16 16 17 12 12 12 24 24 25 6 6 7 1 5 5 5 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 17 4 15 15 20 20 9 27 27 8 11 12 12 13 16 16 14 19 19 15 21 21 15 22 22 13 14 14 11 18 18 18 20 20 17 23 23 24 25 26 25 26 26 7 17 17 118.7361 124.1151 118.08 117.8049 100.8582 106.927 115.1058 122.6712 122.223 104.3358 121.3683 115.1846 123.4471 118.6388 120.4189 120.9423 116.6332 120.8184 122.5484 118.3494 119.7035 121.9471 120.3277 120.8619 118.8104 119.0103 118.3859 122.6039 122.5112 122.8656 114.6232 123.1231 111.8952 124.9817 121.7305 118.8785 119.391 111.083 110.868 111.0789 108.7073 106.2493 108.7027 112.7732 122.6579 124.5689 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0011|-DE/DX = 0.0|-DE/DX = -0.0011|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = 0.0012|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0011|-DE/DX = 0.0005|-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 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 17 17 10 10 3 3 4 4 20 20 8 8 20 9 9 6 27 1 1 12 12 1 1 11 11 10 10 16 16 10 10 13 13 10 10 19 19 10 10 10 14 14 14 11 11 21 21 12 12 22 22 2 2 11 11 1 1 20 20 1 1 18 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 10 10 17 17 15 15 15 15 8 8 20 20 9 20 20 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 19 19 19 19 19 19 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 20 20 20 11 12 18 20 13 14 13 14 9 27 7 17 8 6 17 7 7 13 16 13 16 14 19 14 19 15 21 15 21 2 18 2 18 15 22 15 22 24 25 26 24 25 26 5 14 5 14 5 13 5 13 17 23 17 23 16 23 16 23 6 7 6 0.0048 180.0064 -0.0053 -180.0053 -0.0097 -180.0094 180.0168 0.0171 0.0217 180.009 -0.027 -180.0126 -0.0088 0.0238 180.0091 -0.0086 180.0041 180.0025 0.0047 0.0007 180.0029 -180.0028 -0.0054 -0.0011 179.9963 -0.0003 180.0008 -180.0026 -0.0014 180.0168 -0.0129 0.0191 -180.0106 0.0012 -179.9989 -179.9961 0.0038 58.9495 179.9368 -59.0846 -121.0532 -0.066 120.9126 180.0008 0.0005 -0.0004 -180.0007 179.9987 -0.001 -0.0012 179.9991 -180.0171 -0.0195 0.0127 180.0104 -0.004 -180.0017 -180.004 -0.0017 -180.0087 0.0074 -0.0087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.1487999999998 AuxInfo=1/0/N:19,14,13,18,12,15,11,16,17,10,20,6,7,8,9,5,2,3,4,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.2,17.1,18.1,19.1/rA:27OO1O1O1NN2N2NN2C3C3C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;s3s4;;;s6;s7s8;s1;s10;s10;s11;s12;s5s13s14;s2s11;s1;s16s17;s12;s6s7s17;s13;s14;s18;s19;s19;s19;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.120942 0.000000 6.299166 5.051162 0.000000 6.243265 6.396355 2.163879 0.000000 5.615182 5.234735 1.218601 1.220065 0.000000 3.647818 5.337303 9.382669 9.745045 8.950286 0.000000 2.756667 6.138338 9.055026 8.903746 8.353540 2.279659 0.000000 4.420441 6.661765 10.484794 10.655548 9.954504 1.352474 2.159685 0.000000 4.015309 7.061031 10.298930 10.191728 9.626666 2.258396 1.288992 1.376199 0.000000 1.387977 3.621088 4.922347 4.903927 4.230271 4.862085 4.141460 5.756542 5.403287 0.000000 2.449366 2.378280 4.137513 4.721267 3.767892 5.248077 5.093475 6.356144 6.274932 1.400138 0.000000 2.356832 4.854989 4.739331 4.109598 3.769203 6.004617 4.832963 6.721094 6.120989 1.423095 2.482735 0.000000 3.708485 2.881415 2.733486 3.565883 2.483287 6.649304 6.430430 7.760643 7.641036 2.413032 1.405661 2.852035 0.000000 3.623235 5.089057 3.576438 2.721904 2.488340 7.234192 6.205694 8.037948 7.494667 2.398134 2.821308 1.388048 2.455286 0.000000 4.138032 4.271232 2.309511 2.309234 1.477950 7.501066 6.880578 8.482754 8.151083 2.752420 2.412594 2.432715 1.394650 1.415633 0.000000 2.911571 1.209408 5.105922 6.060515 5.001361 4.535235 5.036477 5.799726 6.040815 2.507885 1.488590 3.837351 2.518146 4.309611 3.786235 0.000000 1.395793 3.575309 6.919627 7.231216 6.438036 2.517318 2.569683 3.567311 3.596202 2.376772 2.788934 3.639130 4.193364 4.772587 4.984391 2.469967 0.000000 2.418389 2.369663 6.482708 7.194029 6.233789 3.060309 3.820441 4.341540 4.692737 2.784615 2.476084 4.202922 3.790975 5.058250 4.884861 1.477140 1.343454 0.000000 2.732144 6.138574 6.082994 5.090476 5.013028 6.129484 4.462915 6.559368 5.689203 2.521881 3.828527 1.487291 4.338608 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 O 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13230 0.85930 0.95065 0.90300 1.02465 1.17351 1.25187 0.17127 0.31861 0.44500 1.13244 0.85922 0.97351 0.84320 1.31297 1.11595 0.97745 0.41086 0.21295 0.33923 1.13260 0.85892 0.98327 0.90470 1.31463 0.99186 1.04259 0.39071 0.20136 0.34998 1.13260 0.85893 0.98232 0.90443 1.25521 1.05025 1.04533 0.35811 0.23810 0.35432 1.15949 0.83052 0.90043 0.55954 1.03308 0.96892 0.98486 0.18919 0.05165 0.29337 1.16001 0.83000 0.91122 0.80083 0.84965 1.11059 0.87652 -0.03461 0.23609 0.27156 1.16008 0.82982 0.92410 0.79197 0.91264 1.06950 0.85559 0.03637 0.22735 0.26808 1.15942 0.83083 0.86856 0.68865 1.00469 0.91143 1.12325 0.19909 0.15335 0.40429 1.16026 0.82972 0.94073 0.80560 0.96175 0.95310 0.86668 0.07848 0.13750 0.25516 1.17438 0.81360 0.77162 0.38190 0.75190 0.98178 0.82364 0.09397 0.01835 0.19274 1.17426 0.81377 0.75018 0.44030 0.93168 0.91001 0.80725 -0.13235 -0.19709 0.25180 1.17434 0.81387 0.75801 0.35487 0.92834 0.91250 0.76805 -0.19154 -0.17004 0.20679 1.17433 0.81392 0.74997 0.63184 0.92610 0.96941 0.73138 0.20300 0.17052 0.18508 1.17435 0.81392 0.75122 0.61211 0.94199 0.93861 0.74724 0.18212 0.21925 0.21145 1.17434 0.81389 0.76516 0.36916 0.78663 0.95934 0.84657 -0.03991 -0.29584 0.23050 1.17444 0.81383 0.78568 0.26550 0.92704 0.89063 0.73003 0.02810 0.08203 0.16305 1.17438 0.81382 0.77896 0.26883 0.85234 0.87242 0.83601 -0.12893 -0.06070 0.19317 1.17429 0.81396 0.74720 0.57670 0.93512 0.93682 0.78102 0.14781 0.09513 0.23399 1.17413 0.81430 0.72259 0.72939 0.94085 0.87674 0.94017 0.20655 0.15437 0.23253 1.17437 0.81383 0.77694 0.45736 0.91090 0.81889 0.84463 -0.06646 0.14491 0.23944 0.49699 0.17835 0.50443 0.19754 0.50132 0.20949 0.50518 0.24129 0.51143 0.25760 0.50519 0.24131 0.47724 0.14794 7.2821 1.9353 0.0004 7.5349 -113.7647 -126.1467 -111.1615 -14.9858 0.0039 -0.0003 3.2596 -9.1224 5.8628 -14.9858 0.0039 -0.0003 403.5984 41.5488 0.0282 -18.5977 -56.0167 0.0194 -2.5760 -4.4283 0.0047 0.0186 -6403.1621 -1708.8449 -112.9052 -291.1337 0.1440 -121.3693 0.0777 0.0307 0.0876 -1607.7648 -1137.5903 -282.7483 -0.0292 0.0485 4.2113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.1487999999998 AuxInfo=1/0/N:19,14,13,18,12,15,11,16,17,10,20,6,7,8,9,5,2,3,4,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.2,17.1,18.1,19.1/rA:27OO1O1O1NN2N2NN2C3C3C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;s3s4;;;s6;s7s8;s1;s10;s10;s11;s12;s5s13s14;s2s11;s1;s16s17;s12;s6s7s17;s13;s14;s18;s19;s19;s19;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.182677 0.000000 6.381373 5.063070 0.000000 6.332114 6.493841 2.283555 0.000000 5.647991 5.254085 1.290913 1.293993 0.000000 3.664620 5.285145 9.393475 9.818061 8.945486 0.000000 2.781213 6.168781 9.157466 9.033165 8.419037 2.309552 0.000000 4.436565 6.622337 10.523484 10.751587 9.974138 1.360178 2.171654 0.000000 4.104724 7.127816 10.455522 10.384761 9.752206 2.325942 1.353435 1.395952 0.000000 1.405443 3.697632 4.993743 4.970125 4.243783 4.881355 4.184491 5.782456 5.510038 0.000000 2.464362 2.426993 4.185191 4.797572 3.775773 5.219138 5.115821 6.340053 6.354002 1.420862 0.000000 2.388078 4.926918 4.829052 4.169165 3.791076 6.051311 4.910272 6.781899 6.262976 1.423154 2.504646 0.000000 3.737399 2.906768 2.772084 3.642970 2.486057 6.624417 6.471407 7.753965 7.737591 2.438020 1.413960 2.883446 0.000000 3.663659 5.143529 3.653186 2.763485 2.492810 7.273889 6.294060 8.099008 7.647465 2.407256 2.837311 1.405687 2.473290 0.000000 4.164923 4.303825 2.381276 2.380432 1.483592 7.498175 6.938397 8.500756 8.269483 2.760324 2.417434 2.449843 1.401145 1.418488 0.000000 2.909126 1.273571 5.144221 6.144987 5.014780 4.455957 5.014502 5.730857 6.066687 2.528106 1.491932 3.858275 2.528731 4.328863 3.796805 0.000000 1.396288 3.647394 6.997211 7.330022 6.475343 2.488038 2.534353 3.526707 3.623612 2.410777 2.816378 3.675068 4.229440 4.816565 5.017332 2.481080 0.000000 2.436209 2.407616 6.525752 7.284094 6.252723 2.991244 3.803172 4.280458 4.720209 2.824093 2.489316 4.243344 3.805950 5.095458 4.903798 1.465788 1.374217 0.000000 2.796129 6.245213 6.194085 5.145686 5.051585 6.241471 4.588983 6.684164 5.878818 2.552973 3.880537 1.512298 4.395373 2.559381 3.855299 5.076956 4.190030 5.117710 0.000000 2.368757 4.921579 8.442857 8.651716 7.868313 1.372945 1.400261 2.106808 2.212709 3.681645 4.271423 4.749605 5.681472 6.026626 6.394043 3.857288 1.462364 2.516198 4.869974 0.000000 4.631574 2.607064 2.470561 4.007602 2.724429 7.140514 7.277804 8.356529 8.488157 3.432028 2.174233 3.976939 1.093494 3.469341 2.186404 2.742812 4.888654 4.183188 5.488828 6.349364 0.000000 4.561418 6.209334 3.956210 2.398073 2.673298 8.217614 7.044023 8.958446 8.390317 3.416119 3.929607 2.178929 3.444390 1.093235 2.168390 5.421428 5.799670 6.165435 2.800389 6.927079 4.348690 0.000000 3.412798 2.686959 7.352395 8.280656 7.197785 2.693573 4.155751 4.053605 4.802020 3.916152 3.491192 5.333988 4.717828 6.174390 5.904215 2.211142 2.134458 1.092578 6.160842 2.759818 4.925256 7.249654 0.000000 2.767046 6.466014 6.829261 5.866750 5.729447 5.912430 4.147990 6.249277 5.381504 2.866923 4.221236 2.169926 4.893637 3.291301 4.495949 5.261697 4.072243 5.114205 1.104472 4.561470 5.965952 3.574192 6.099313 0.000000 3.884151 7.085962 6.264155 4.839598 5.026180 7.336378 5.612779 7.738436 6.866372 3.464743 4.668305 2.164807 4.913476 2.665429 4.079538 5.980978 5.280235 6.154399 1.101279 5.963883 5.989092 2.449560 7.214257 1.792460 0.000000 2.768871 6.466852 6.828470 5.865513 5.728464 5.914674 4.150456 6.251775 5.384048 2.867756 4.221778 2.169888 4.893562 3.290488 4.495327 5.262620 4.074163 5.115747 1.104489 4.563790 5.965866 3.572896 6.100983 1.767043 1.792422 0.000000 5.445726 7.345469 11.452165 11.746885 10.943669 2.095317 3.147377 1.020571 2.123573 6.776886 7.267824 7.799348 8.680085 9.109369 9.476576 6.551078 4.473123 5.085930 7.695982 3.095261 9.230236 9.976719 4.692828 7.242078 8.743614 7.244595 0.000000 0.8365474 0.1711928 0.1422368 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= 204 204 204 204 204 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 9045 NPrTT= 48027 LenC2= 7690 LenP2D= 25531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.55D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 204 204 204 204 204 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -996.217713117046 -995.431598536736 0.786114580310 -996.221567750055 -0.789969213320 -996.518502649458 -0.296934899403 -996.544331190333 -0.025828540874 -996.591853509087 -0.047522318754 -996.636216559653 -0.044363050566 -996.641561917000 -0.005345357347 -996.642779121414 -0.001217204414 -996.642876360205 -0.000097238791 -996.642893650260 -0.000017290055 -996.642967269732 -0.000073619472 -996.642965206172 0.000002063561 -996.642967744572 -0.000002538400 -996.642967710639 0.000000033933 -996.642967775673 -0.000000065034 -996.642967791499 -0.000000015826 -996.642967795251 -0.000000003752 -996.642967795536 -0.000000000285 -996.642967795515 0.000000000020 -996.642967795522 -0.000000000007 -996.642967796 21 9.935577853048e+02 -5.217192203964e+03 1.782811798767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 939524096 MDV= 674739022 LenX= 674739022 LenY= 674692785 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.86501719e+00 7.61396464e-01 1.55132230e-04 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 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.003863194 -0.003353581 0.000003597 -0.029543541 -0.081855328 0.000007880 -0.036532567 -0.090134120 -0.000034071 -0.050215493 0.083335507 0.000038117 0.069219687 0.004435135 -0.000006083 -0.014505948 -0.023997560 0.000061147 -0.050680550 -0.007967511 -0.000008488 -0.012358762 -0.008899650 -0.000054880 0.055843367 0.032375678 0.000039525 -0.006117996 0.016119278 -0.000001506 -0.000986314 -0.005851598 -0.000002727 0.003376845 -0.005121387 -0.000004696 -0.009578871 -0.009423780 -0.000005892 -0.014359284 0.003499832 0.000002453 0.013508279 0.002476250 0.000003117 0.029233721 0.074758457 0.000001573 0.020037860 0.026561510 -0.000007468 -0.007775564 -0.030296553 0.000002329 0.008312682 0.012783241 -0.000017188 0.024945347 0.002462828 -0.000028317 0.002443872 0.004321185 0.000002440 0.001914964 -0.002828681 -0.000000476 0.002130133 0.004402582 -0.000002084 0.001830898 -0.000288815 -0.000494628 -0.004377474 -0.000146136 0.000000736 0.001837104 -0.000285174 0.000512656 -0.001465588 0.002918393 -0.000007064 0.090134120 0.024744943 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -996.666382889581 -996.668046342114 -0.001663452534 -996.667986354956 0.000059987159 -996.668070393628 -0.000084038672 -996.668071088252 -0.000000694623 -996.668077299047 -0.000006210796 -996.668166187646 -0.000088888599 -996.668165334079 0.000000853567 -996.668166327016 -0.000000992936 -996.668166375322 -0.000000048306 -996.668166453846 -0.000000078524 -996.668166459297 -0.000000005451 -996.668166459616 -0.000000000319 -996.668166459714 -0.000000000097 -996.668166459722 -0.000000000008 -996.668166460 15 9.924784171756e+02 -5.184604386415e+03 1.767252375860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 939524096 MDV= 674739022 LenX= 674739022 LenY= 674692785 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.875079 -18.808545 -18.808427 -18.764858 -14.219337 -14.157162 -14.123604 -14.107455 -14.084092 -10.039077 -10.022667 -10.022565 -10.012025 -9.991212 -9.966744 -9.963360 -9.955132 -9.954297 -9.951898 -9.918511 -1.116881 -1.101217 -1.063640 -0.961767 -0.958462 -0.926059 -0.862567 -0.841204 -0.783270 -0.766932 -0.747331 -0.697825 -0.668291 -0.663543 -0.650903 -0.620828 -0.592544 -0.566144 -0.549806 -0.525369 -0.509609 -0.502873 -0.485404 -0.480167 -0.477065 -0.471415 -0.450806 -0.442715 -0.427419 -0.407960 -0.397368 -0.392907 -0.382586 -0.377838 -0.376638 -0.365867 -0.361760 -0.353780 -0.337212 -0.336199 -0.327956 -0.308223 -0.284977 -0.278082 -0.275620 -0.264863 -0.264001 -0.246578 -0.246015 -0.222369 -0.150408 -0.135805 -0.119710 -0.094850 -0.063093 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1.342881 1.371391 1.399095 1.437670 1.545041 1.668068 1.729742 1.757543 22.219921 22.405801 22.474217 22.525014 22.571183 22.590879 22.610527 22.638473 22.688389 22.701198 22.753788 31.260430 31.337340 31.364787 31.419105 31.483191 41.440032 41.485371 41.540304 41.554516 29.114529 29.116655 29.116862 29.117392 22.046814 22.043928 22.048033 22.046779 22.045611 15.955099 15.950894 15.953488 15.955314 15.953802 15.954407 15.951621 15.953190 15.952765 15.952087 15.955532 2.495152 1.926407 2.549536 2.817682 2.599509 2.291642 2.016937 1.654961 1.818444 1.876125 1.673014 1.806579 2.009326 1.571744 1.876410 1.760841 2.076081 1.703876 1.763331 1.738946 2.131413 1.720971 1.356285 1.552597 1.684345 1.868351 1.464362 2.359032 1.568453 1.301969 1.052284 1.584234 2.314043 1.455664 1.835478 2.030702 1.308869 1.303126 1.985060 1.760278 1.572429 2.012159 2.237932 1.922165 1.901428 2.391392 1.516797 1.852118 2.589713 2.394215 2.302243 2.196522 2.246617 1.703202 1.885466 2.089829 2.089259 2.248070 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4.075572 4.817140 5.198130 5.381493 5.365022 57.411486 57.409892 57.414721 57.412950 57.409509 57.394142 57.391960 57.399921 57.397467 57.391495 57.386514 80.111213 80.066699 80.064225 80.056262 80.053520 105.851611 105.843576 105.842688 105.838287 9.924784171756D+02 PT1533S Wed Dec 6 21:57:29 2017 Mulliken charges: 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 O O O O N N N N N C C C C C C C C C C C H H H H H H H -0.230162 -0.177765 -0.170630 -0.179598 0.028966 -0.011870 -0.075496 -0.343557 0.011025 -0.003877 0.250191 0.444809 -0.555545 -0.592258 0.390163 0.139671 0.399693 -0.442044 -0.791615 -0.114817 0.324669 0.298030 0.289187 0.253525 0.230975 0.253503 0.374827 0.00000 -14.15716 -14.12360 -14.10745 -14.08409 -10.03908 -10.02267 -10.02256 -10.01203 -9.99121 -9.96674 -9.96336 -9.95513 -9.95430 -9.95190 -9.91851 -1.11688 -1.10122 -1.06364 -0.96177 -0.95846 -0.92606 -0.86257 -0.84120 -0.78327 -0.76693 -0.74733 -0.69782 -0.66829 -0.66354 -0.65090 -0.62083 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13230 0.85932 0.94964 0.90349 1.01738 1.17923 1.24713 0.17874 0.32385 0.44524 1.13256 0.85912 0.97760 0.87148 1.30891 1.07413 0.97307 0.43174 0.23884 0.35522 1.13277 0.85880 0.99333 0.92919 1.30726 0.94009 1.03482 0.41262 0.21572 0.36616 1.13277 0.85881 0.99215 0.92911 1.22861 1.01677 1.03824 0.37403 0.26052 0.37147 1.15967 0.83046 0.89414 0.65026 1.00355 0.94260 0.96131 0.17666 0.05132 0.31294 1.16009 0.82989 0.91806 0.81759 0.83790 1.09454 0.88340 -0.03171 0.22077 0.27146 1.16013 0.82980 0.92471 0.81018 0.88662 1.07284 0.85196 0.04830 0.22557 0.27687 1.15945 0.83081 0.86844 0.70114 1.00245 0.91598 1.10611 0.21552 0.15837 0.40449 1.16047 0.82955 0.95363 0.84585 0.94623 0.90002 0.86322 0.09540 0.12582 0.26786 1.17442 0.81362 0.77047 0.41001 0.74046 0.97393 0.82141 0.08720 0.00313 0.19553 1.17430 0.81379 0.74979 0.45830 0.92808 0.90041 0.80115 -0.12395 -0.21030 0.25261 1.17437 0.81390 0.75600 0.38998 0.91817 0.90716 0.76383 -0.18253 -0.16279 0.20943 1.17435 0.81391 0.75242 0.63042 0.92102 0.97192 0.72668 0.19844 0.16753 0.18182 1.17437 0.81394 0.75268 0.61285 0.93763 0.93670 0.74367 0.17677 0.20661 0.21254 1.17438 0.81392 0.76547 0.37246 0.77653 0.95819 0.84453 -0.07294 -0.28070 0.22840 1.17451 0.81386 0.78306 0.30649 0.91865 0.87252 0.72065 0.02171 0.06263 0.17931 1.17441 0.81385 0.77799 0.30014 0.85160 0.86290 0.82609 -0.11346 -0.03755 0.19745 1.17432 0.81398 0.74893 0.57834 0.93582 0.92664 0.77500 0.12566 0.09151 0.23675 1.17416 0.81431 0.72297 0.73285 0.93939 0.86279 0.94024 0.20519 0.15145 0.23081 1.17435 0.81384 0.77970 0.42626 0.91541 0.82755 0.84403 -0.08146 0.12439 0.23621 0.49877 0.16844 0.50557 0.19368 0.50298 0.20572 0.50464 0.24175 0.51011 0.26163 0.50464 0.24177 0.47986 0.14893 Mulliken charges: 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 O O O O N N N N N C C C C C C C C C C C H H H H H H H -0.236321 -0.222677 -0.190780 -0.202487 0.017104 -0.001992 -0.086987 -0.362769 0.011953 0.009830 0.255818 0.412491 -0.538503 -0.567761 0.419755 0.146624 0.346580 -0.406954 -0.774162 -0.060288 0.332788 0.300750 0.291307 0.253615 0.228267 0.253595 0.371206 0.00000 3.04139833e+00 9.25588279e-01 1.02213294e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7305 2.3526 0.0003 8.0805 -115.7004 -126.7769 -111.8587 -16.6117 -0.0073 0.0025 2.4116 -8.6649 6.2533 -16.6117 -0.0073 0.0025 415.8583 51.5736 0.0229 -17.7925 -61.8058 0.0097 -2.4020 -3.5743 0.0039 0.0056 -6672.2612 -1753.4649 -114.0671 -343.1996 -0.3404 -105.3116 0.1086 -0.0416 0.1102 -1618.2455 -1166.6988 -289.4839 0.0886 0.0005 8.3275 0 -996.6681665 5.204E-9 7.753E-4 1.7929775,-6.442137,4.6491595,-12.3503627,-0.0054582,0.001882 C01 [X(C11H7N5O4)] 3.0413983 0.9255883 0.0001022 @ -0.000323280 0.000302442 0.000001980 0.000694013 0.001589834 0.000024313 0.000724831 0.001611989 0.000020750 0.001116270 -0.001402207 0.000021985 -0.002804847 -0.000378093 -0.000061045 0.000210129 0.000607244 -0.000060028 0.000562103 0.000574941 -0.000042217 0.002035280 0.000774475 0.000030764 -0.000638722 -0.001693788 0.000004766 0.000218397 -0.000070000 -0.000000363 -0.000259516 0.000779182 0.000018825 -0.000449281 0.000653600 -0.000002235 0.000515449 0.000227449 0.000004630 0.000680343 0.000057206 0.000001815 -0.000096027 -0.000318049 0.000014498 -0.001555502 -0.003229766 -0.000065924 0.000348450 -0.000411359 0.000007921 0.001212428 0.000784731 0.000020223 -0.000113770 -0.000611036 0.000001796 -0.001981184 -0.000206562 0.000055843 -0.000050720 0.000039056 -0.000000277 0.000008638 0.000026475 -0.000000080 -0.000235333 -0.000162916 -0.000000389 0.000125441 0.000131800 -0.000069892 -0.000077316 0.000177645 0.000000134 0.000126722 0.000131036 0.000068173 0.000007005 0.000014668 0.000004034 266.1487999999998 AuxInfo=1/0/N:19,14,13,18,12,15,11,16,17,10,20,6,7,8,9,5,2,3,4,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.2,17.1,18.1,19.1/rA:27OO1O1O1NN2N2NN2C3C3C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;s3s4;;;s6;s7s8;s1;s10;s10;s11;s12;s5s13s14;s2s11;s1;s16s17;s12;s6s7s17;s13;s14;s18;s19;s19;s19;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000217200 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H7N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.1487999999998 0 1 AuxInfo=1/0/N:19,14,13,18,12,15,11,16,17,10,20,6,7,8,9,5,2,3,4,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.2,17.1,18.1,19.1/rA:27OO1O1O1NN2N2NN2C3C3C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;s3s4;;;s6;s7s8;s1;s10;s10;s11;s12;s5s13s14;s2s11;s1;s16s17;s12;s6s7s17;s13;s14;s18;s19;s19;s19;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12259.inp" -scrdir="/scratch/" chk=000217200-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 000217200 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 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.003232 0.000776 0.008228 0.002326 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.420311e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1428.2053987009 214 508 214 70 70 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.1487999999998 AuxInfo=1/0/N:19,14,13,18,12,15,11,16,17,10,20,6,7,8,9,5,2,3,4,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.2,17.1,18.1,19.1/rA:27OO1O1O1NN2N2NN2C3C3C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;s3s4;;;s6;s7s8;s1;s10;s10;s11;s12;s5s13s14;s2s11;s1;s16s17;s12;s6s7s17;s13;s14;s18;s19;s19;s19;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.182677 0.000000 6.381373 5.063070 0.000000 6.332114 6.493841 2.283555 0.000000 5.647991 5.254086 1.290914 1.293992 0.000000 3.664621 5.285144 9.393475 9.818061 8.945487 0.000000 2.781214 6.168781 9.157467 9.033166 8.419037 2.309553 0.000000 4.436565 6.622337 10.523485 10.751587 9.974139 1.360178 2.171655 0.000000 4.104724 7.127816 10.455522 10.384761 9.752206 2.325942 1.353436 1.395952 0.000000 1.405443 3.697632 4.993744 4.970126 4.243784 4.881355 4.184490 5.782456 5.510038 0.000000 2.464362 2.426994 4.185191 4.797572 3.775774 5.219137 5.115821 6.340052 6.354002 1.420861 0.000000 2.388078 4.926918 4.829052 4.169165 3.791076 6.051312 4.910272 6.781900 6.262977 1.423154 2.504645 0.000000 3.737399 2.906768 2.772085 3.642970 2.486057 6.624416 6.471407 7.753965 7.737591 2.438020 1.413960 2.883445 0.000000 3.663659 5.143528 3.653186 2.763484 2.492810 7.273889 6.294061 8.099008 7.647466 2.407256 2.837310 1.405687 2.473290 0.000000 4.164923 4.303826 2.381277 2.380431 1.483592 7.498175 6.938398 8.500756 8.269484 2.760324 2.417435 2.449842 1.401146 1.418487 0.000000 2.909126 1.273571 5.144221 6.144988 5.014780 4.455957 5.014502 5.730857 6.066688 2.528107 1.491932 3.858276 2.528731 4.328864 3.796806 0.000000 1.396289 3.647394 6.997211 7.330023 6.475343 2.488038 2.534353 3.526707 3.623611 2.410777 2.816378 3.675069 4.229440 4.816565 5.017332 2.481080 0.000000 2.436210 2.407615 6.525752 7.284093 6.252723 2.991244 3.803173 4.280459 4.720210 2.824093 2.489315 4.243344 3.805950 5.095458 4.903798 1.465787 1.374218 0.000000 2.796129 6.245213 6.194085 5.145686 5.051585 6.241472 4.588984 6.684165 5.878819 2.552973 3.880536 1.512298 4.395373 2.559381 3.855299 5.076957 4.190031 5.117710 0.000000 2.368757 4.921579 8.442857 8.651716 7.868313 1.372945 1.400261 2.106809 2.212709 3.681645 4.271422 4.749605 5.681471 6.026626 6.394043 3.857288 1.462364 2.516199 4.869974 0.000000 4.631574 2.607064 2.470562 4.007602 2.724429 7.140513 7.277804 8.356529 8.488156 3.432028 2.174233 3.976938 1.093493 3.469340 2.186404 2.742812 4.888654 4.183187 5.488828 6.349363 0.000000 4.561418 6.209334 3.956211 2.398073 2.673298 8.217614 7.044023 8.958446 8.390317 3.416119 3.929607 2.178928 3.444390 1.093235 2.168390 5.421429 5.799670 6.165434 2.800389 6.927078 4.348690 0.000000 3.412799 2.686959 7.352395 8.280657 7.197786 2.693573 4.155751 4.053605 4.802020 3.916152 3.491192 5.333989 4.717828 6.174390 5.904216 2.211142 2.134458 1.092578 6.160842 2.759817 4.925255 7.249654 0.000000 2.767046 6.466014 6.829262 5.866750 5.729448 5.912430 4.147990 6.249277 5.381505 2.866924 4.221236 2.169926 4.893637 3.291302 4.495950 5.261697 4.072243 5.114206 1.104473 4.561470 5.965952 3.574192 6.099313 0.000000 3.884150 7.085962 6.264155 4.839598 5.026180 7.336378 5.612779 7.738436 6.866373 3.464743 4.668304 2.164807 4.913476 2.665429 4.079537 5.980979 5.280236 6.154399 1.101279 5.963883 5.989091 2.449559 7.214257 1.792461 0.000000 2.768871 6.466851 6.828470 5.865513 5.728463 5.914674 4.150456 6.251775 5.384048 2.867755 4.221777 2.169888 4.893561 3.290488 4.495326 5.262620 4.074163 5.115747 1.104489 4.563790 5.965866 3.572896 6.100983 1.767044 1.792423 0.000000 5.445727 7.345469 11.452165 11.746885 10.943669 2.095317 3.147377 1.020571 2.123572 6.776886 7.267823 7.799349 8.680085 9.109369 9.476577 6.551078 4.473123 5.085931 7.695982 3.095261 9.230236 9.976718 4.692828 7.242078 8.743614 7.244594 0.000000 C11H7N5O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.1487999999998 AuxInfo=1/0/N:19,14,13,18,12,15,11,16,17,10,20,6,7,8,9,5,2,3,4,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.2,17.1,18.1,19.1/rA:27OO1O1O1NN2N2NN2C3C3C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;s3s4;;;s6;s7s8;s1;s10;s10;s11;s12;s5s13s14;s2s11;s1;s16s17;s12;s6s7s17;s13;s14;s18;s19;s19;s19;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8365474 0.1711928 0.1422368 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= 9045 NPrTT= 48027 LenC2= 7690 LenP2D= 25531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.55D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 204 204 204 204 204 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -996.208984502322 -995.270562904486 0.938421597836 -996.038843035728 -0.768280131241 -993.263147502298 2.775695533429 -996.568279649855 -3.305132147557 -996.347174831874 0.221104817982 -996.585612574171 -0.238437742297 -996.663603167248 -0.077990593078 -996.665454025299 -0.001850858050 -996.668013892460 -0.002559867162 -996.668063299685 -0.000049407224 -996.668072367233 -0.000009067548 -996.668166968670 -0.000094601437 -996.668164322843 0.000002645827 -996.668167286833 -0.000002963990 -996.668167320544 -0.000000033712 -996.668167452250 -0.000000131706 -996.668167482435 -0.000000030185 -996.668167484080 -0.000000001644 -996.668167484184 -0.000000000105 -996.668167484181 0.000000000003 -996.668167484224 -0.000000000043 -996.668167484 22 9.924784107630e+02 -5.184604313437e+03 1.767252336489e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754503. IVT= 158908 IEndB= 158908 NGot= 939524096 MDV= 674738674 LenX= 674738674 LenY= 674692437 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= 23005 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269603875. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.20D-14 1.19D-09 XBig12= 7.84D+02 1.27D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.20D-14 1.19D-09 XBig12= 8.09D+02 5.34D+00. 81 vectors produced by pass 2 Test12= 1.20D-14 1.19D-09 XBig12= 2.56D+00 1.43D-01. 81 vectors produced by pass 3 Test12= 1.20D-14 1.19D-09 XBig12= 3.78D-03 5.91D-03. 75 vectors produced by pass 4 Test12= 1.20D-14 1.19D-09 XBig12= 8.90D-07 9.92D-05. 30 vectors produced by pass 5 Test12= 1.20D-14 1.19D-09 XBig12= 1.07D-10 9.44D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.19D-09 XBig12= 1.17D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 431 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.433 5.658 194.629 -0.003 0.014 67.631 529.825 39.015 566.784 -0.009 0.055 105.802 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1817.900S Wed Dec 6 22:05:21 2017 -18.87508 -18.80855 -18.80843 -18.76486 -14.21934 -14.15716 -14.12360 -14.10746 -14.08409 -10.03908 -10.02267 -10.02256 -10.01203 -9.99121 -9.96674 -9.96336 -9.95513 -9.95430 -9.95190 -9.91851 -1.11688 -1.10122 -1.06364 -0.96177 -0.95846 -0.92606 -0.86257 -0.84120 -0.78327 -0.76693 -0.74733 -0.69782 -0.66829 -0.66354 -0.65090 -0.62083 -0.59254 -0.56614 -0.54981 -0.52537 -0.50961 -0.50287 -0.48540 -0.48017 -0.47706 -0.47142 -0.45081 -0.44272 -0.42742 -0.40796 -0.39737 -0.39291 -0.38259 -0.37784 -0.37664 -0.36587 -0.36176 -0.35378 -0.33721 -0.33620 -0.32796 -0.30822 -0.28498 -0.27808 -0.27562 -0.26486 -0.26400 -0.24658 -0.24601 -0.22237 -0.15041 -0.13581 -0.11971 -0.09485 -0.06309 -0.02825 0.00350 0.01824 0.02094 0.04742 0.07510 0.08235 0.08680 0.09285 0.09905 0.11250 0.11606 0.12300 0.13237 0.14090 0.14584 0.15102 0.15685 0.16393 0.17821 0.19037 0.19759 0.20757 0.21029 0.22261 0.23041 0.23664 0.23838 0.24135 0.25233 0.25446 0.26736 0.28323 0.29426 0.29911 0.29956 0.30884 0.31187 0.32500 0.32627 0.32867 0.33842 0.34354 0.36010 0.36786 0.37046 0.37356 0.37846 0.39276 0.40521 0.40895 0.42166 0.42888 0.43277 0.43858 0.44702 0.45707 0.45891 0.47465 0.48400 0.50433 0.51907 0.51978 0.53429 0.53885 0.54960 0.55098 0.55657 0.56245 0.57165 0.58170 0.59227 0.60667 0.62245 0.63434 0.65864 0.66857 0.67354 0.69091 0.72878 0.72920 0.74053 0.75683 0.76464 0.78193 0.79655 0.82541 0.83235 0.84984 0.86132 0.89040 0.90560 0.91398 0.96422 0.97742 0.98834 1.01144 1.03629 1.04771 1.05449 1.07266 1.08880 1.10438 1.11080 1.14335 1.16264 1.22282 1.26696 1.28449 1.30540 1.33592 1.34288 1.37139 1.39910 1.43767 1.54504 1.66807 1.72974 1.75754 22.21992 22.40580 22.47422 22.52501 22.57118 22.59088 22.61053 22.63847 22.68839 22.70120 22.75379 31.26043 31.33734 31.36479 31.41910 31.48319 41.44003 41.48537 41.54030 41.55452 1-A. Mulliken charges: 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 O O O O N N N N N C C C C C C C C C C C H H H H H H H -0.236325 -0.222679 -0.190779 -0.202486 0.017102 -0.001993 -0.086986 -0.362766 0.011953 0.009845 0.255805 0.412494 -0.538507 -0.567761 0.419754 0.146632 0.346575 -0.406952 -0.774158 -0.060290 0.332787 0.300750 0.291306 0.253614 0.228267 0.253595 0.371205 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N N N N N C C C C C C C C C C C -0.236325 -0.222679 -0.190779 -0.202486 0.017102 -0.001993 -0.086986 0.008439 0.011953 0.009845 0.255805 0.412494 -0.205720 -0.267011 0.419754 0.146632 0.346575 -0.115646 -0.038682 -0.060290 0.00000 -3.04435240e+00 -9.15873946e-01 1.01932907e-04 2.88433151e+02 5.65790494e+00 1.94629471e+02 -2.96601969e-03 1.44539086e-02 6.76309517e+01 -6.7843 -2.9413 -0.0006 0.0003 0.0009 11.2106 32.7310 44.1197 63.0764 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 32.6864 44.0261 62.8777 80.0614 90.1098 102.8789 128.3265 161.3577 163.3025 220.3972 226.3109 247.1973 254.8969 313.1447 354.3455 360.9188 414.8984 466.1384 479.9827 497.5446 525.9374 538.4379 550.9791 601.6303 622.2306 646.4918 677.3458 701.3833 720.1984 739.8950 752.4682 767.1554 779.8029 859.7272 880.4709 891.8484 898.4698 932.3543 944.3021 953.4292 970.1008 989.4625 1011.9818 1051.8458 1053.4528 1082.0749 1111.6568 1147.1783 1170.7054 1187.8423 1209.1724 1214.4926 1245.0449 1275.7550 1328.4908 1364.3755 1398.4556 1402.5546 1408.1772 1419.2703 1454.5196 1459.6829 1463.1267 1476.5411 1564.5438 1595.5299 1610.1396 1634.8177 2997.0666 3076.6059 3111.9783 3177.6920 3180.2073 3188.6306 3596.3032 8.1624 9.2285 12.9732 8.1666 1.0631 7.8955 5.2132 6.1794 10.7478 3.8092 3.8868 9.0813 6.8937 8.8593 8.6634 8.5002 8.5181 7.6513 4.0090 11.1824 6.3916 4.5386 5.5684 9.8913 5.1593 11.9540 5.0179 9.6871 5.1089 1.9388 2.0559 7.8106 4.5237 7.7361 6.5144 7.0666 1.5274 1.3593 8.1060 5.9684 1.4656 9.0257 1.6734 4.9687 1.5455 1.6319 7.2769 5.0952 4.9002 2.5448 7.4244 4.7061 1.6973 2.7787 6.1620 12.0236 2.1509 1.5658 1.6371 5.1569 6.3620 1.0430 6.6246 1.2396 9.7409 8.5984 7.5993 8.7436 1.0372 1.0969 1.1007 1.0923 1.0928 1.0931 1.0851 0.0051 0.0105 0.0302 0.0308 0.0051 0.0492 0.0506 0.0948 0.1689 0.1090 0.1173 0.3270 0.2639 0.5118 0.6409 0.6524 0.8639 0.9795 0.5442 1.6310 1.0417 0.7752 0.9960 2.1094 1.1769 2.9437 1.3564 2.8077 1.5613 0.6254 0.6858 2.7083 1.6207 3.3689 2.9754 3.3116 0.7265 0.6962 4.2587 3.1966 0.8126 5.2063 1.0097 3.2389 1.0105 1.1258 5.2983 3.9507 3.9569 2.1156 6.3957 4.0897 1.5501 2.6645 6.4075 13.1872 2.4784 1.8148 1.9127 6.1203 7.9302 1.3094 8.3555 1.5924 14.0483 12.8966 11.6078 13.7682 5.4894 6.1175 6.2802 6.4986 6.5121 6.5482 8.2684 0.0002 5.7599 0.3559 1.2683 0.0126 0.1646 1.3173 9.5593 3.3228 1.8857 0.0125 0.0910 0.8240 5.6896 0.5107 3.6887 4.4716 2.6451 0.2458 2.3967 6.9070 0.0641 4.9708 0.5856 12.9131 1.8674 0.3995 18.0562 14.2710 58.2410 68.7638 4.1797 8.2889 24.0654 2.1525 17.9149 35.5401 11.9639 6.6596 1.5075 18.6025 32.8492 0.2502 21.9156 10.1666 91.5628 13.2025 1.5200 30.6325 16.7296 369.6423 25.4878 65.1585 72.9596 151.9020 124.6064 5.8040 31.7615 9.9573 22.8727 34.4101 16.4687 36.1806 10.0192 219.5373 1.8033 76.1294 81.2091 9.3210 7.9967 14.5164 3.8918 14.0702 3.4263 171.8042 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.18 0.00 0.00 -0.19 0.00 0.00 0.26 0.00 0.00 0.23 0.00 0.00 0.18 0.00 0.00 0.16 0.00 0.00 0.04 0.00 0.00 0.27 0.00 0.00 0.21 0.00 0.00 -0.16 0.00 0.00 -0.12 0.00 0.00 -0.16 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 -0.15 0.00 0.00 -0.11 0.00 0.00 -0.12 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