Gaussian 09 GINC-KIMIK2021 CBGUSER 000214646 EM64L-G09RevD.01 25-Nov-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 228.11739999999986 0 1 AuxInfo=1/0/N:15,13,10,16,12,8,11,9,14,17,7,6,2,3,4,5,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:23OO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;;;s1s8;s8;s2s8;s6s10;s9;s1;s12s13;s11s14;s3s7s14;s10;s13;s15;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15704.inp" -scrdir="/scratch/" chk=000214646.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 000214646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 6 7 7 7 8 8 8 9 10 10 11 12 13 13 14 14 15 16 9 14 11 17 6 6 12 17 22 23 9 10 11 13 12 18 16 15 15 19 16 17 20 21 1.3852 1.3976 1.2082 1.2156 1.2199 1.2177 1.4763 1.3822 1.011 1.0077 1.4042 1.4035 1.488 1.4093 1.399 1.1028 1.4823 1.4155 1.3852 1.0897 1.3377 1.5168 1.0991 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 5 17 17 22 9 9 10 1 1 8 8 8 12 2 2 8 6 6 10 9 9 15 1 1 16 12 12 13 11 11 14 3 3 7 1 6 6 6 7 7 7 8 8 8 9 9 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 14 5 12 12 22 23 23 10 11 11 8 13 13 12 18 18 8 16 16 10 15 15 15 19 19 16 17 17 13 20 20 14 21 21 7 14 14 117.5156 125.3077 117.1723 117.52 119.6499 123.2151 117.135 118.2901 120.5241 121.1859 122.6779 114.3226 122.9996 119.2645 119.8042 120.9314 123.3091 123.5836 113.1073 119.6441 118.8292 121.5267 118.0253 120.2265 121.7482 123.9539 110.6316 125.4146 119.8939 119.1329 120.9732 122.2213 116.3023 121.4764 122.4097 121.2128 116.3775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 4 4 5 5 22 22 23 23 10 10 11 11 9 9 11 11 9 9 10 10 1 1 8 8 8 8 18 18 2 2 8 8 6 6 10 10 9 9 19 19 1 1 17 17 1 1 16 16 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 9 9 14 14 12 12 12 12 17 17 17 17 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 16 16 16 16 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 8 13 16 17 10 15 10 15 3 14 3 14 1 13 1 13 12 18 12 18 2 16 2 16 15 19 15 19 6 15 6 15 14 21 14 21 13 20 13 20 12 20 12 20 11 21 11 21 3 7 3 7 -0.0171 179.9842 0.0171 -179.9842 179.9809 -0.0186 -0.0075 179.993 -0.011 -179.9855 179.9891 0.0146 179.9995 -0.0018 -0.0014 179.9972 0.0002 179.9999 -179.9989 0.0008 -179.9859 0.0189 0.0131 -179.9821 -179.9993 -0.0002 0.002 -179.9989 -179.9983 0.0012 0.002 -179.9984 179.9854 -0.0197 -0.0195 179.9754 179.9985 -0.0008 -0.0011 179.9997 -0.0005 179.9987 -179.9996 -0.0004 0.0021 -179.9926 -179.9965 0.0088 179.9566 -0.0685 -0.0446 179.9302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 6555 NPrTT= 34828 LenC2= 5755 LenP2D= 19675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.05D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00544 0.00682 0.00962 0.01248 0.01283 0.01608 0.01647 0.01750 0.01849 0.01928 0.01928 0.01955 0.01965 0.02016 0.02065 0.02077 0.02110 0.02157 0.02418 0.09731 0.14214 0.15349 0.16000 0.16001 0.16014 0.16147 0.19690 0.22431 0.23166 0.24028 0.24629 0.24897 0.25000 0.25000 0.25000 0.25000 0.25052 0.25463 0.26807 0.28880 0.30884 0.33180 0.33359 0.33578 0.33781 0.34291 0.34860 0.39386 0.41470 0.43327 0.44492 0.44854 0.45617 0.46167 0.46635 0.47419 0.48292 0.48760 0.55257 0.68899 0.95820 0.97209 0.99401 RFO step: Lambda=-3.57440395D-06. 1 2 3 0.00127492 0.00000289 0.00000000 0.00000231 0.00000170 0.00000170 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.65576 2.66212 2.39933 2.38970 2.43991 2.43344 2.81068 2.60331 1.92511 1.92550 2.68506 2.67410 2.82611 2.67025 2.64971 2.06802 2.77725 2.68161 2.64829 2.06558 2.58600 2.85337 2.06496 2.06559 2.07107 2.17230 2.05219 2.05869 2.06708 2.11808 2.09802 2.06636 2.10663 2.11019 2.11668 2.03186 2.13464 2.07795 2.08253 2.12270 2.13519 2.15211 1.99589 2.07997 2.06760 2.13562 2.07477 2.08902 2.11940 2.14678 1.98104 2.15536 2.07703 2.08150 2.12466 2.12932 2.09158 2.06228 2.16950 2.10246 2.01122 0.00008 -3.14148 -0.00009 3.14148 -3.14144 0.00008 0.00001 3.14153 0.00099 3.14053 -3.14051 -0.00096 -3.14156 0.00000 0.00007 -3.14156 -0.00003 -3.14157 3.14153 -0.00002 -3.14136 -0.00021 0.00027 3.14143 3.14156 -0.00001 0.00000 -3.14158 3.14157 0.00006 -0.00007 -3.14159 3.14136 -0.00024 0.00021 -3.14139 -3.14157 0.00004 -0.00006 3.14156 0.00003 -3.14159 -3.14158 -0.00001 -0.00007 3.14153 3.14155 -0.00003 3.14042 0.00079 -0.00120 -3.14083 0.00030 0.00030 0.00030 0.00043 0.00043 0.00041 0.00006 -0.00021 0.00037 0.00019 0.00030 -0.00002 0.00032 0.00018 0.00010 -0.00009 0.00026 0.00025 0.00001 0.00007 0.00035 -0.00003 -0.00002 -0.00015 0.00012 -0.00007 -0.00008 0.00015 -0.00017 0.00009 0.00009 0.00003 0.00008 -0.00011 -0.00010 0.00021 -0.00011 0.00010 -0.00004 -0.00006 0.00014 -0.00008 -0.00006 0.00007 0.00004 -0.00012 0.00004 -0.00003 -0.00001 -0.00013 0.00039 -0.00025 0.00006 -0.00004 -0.00003 0.00010 -0.00009 -0.00001 0.00024 0.00017 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00005 -0.00006 0.00004 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00004 0.00005 -0.00004 0.00008 0.00037 -0.00004 0.00013 0.00005 0.00013 0.00142 -0.00004 0.00025 0.00014 0.00027 0.00010 0.00032 0.00013 -0.00017 -0.00008 0.00040 -0.00005 0.00010 0.00010 0.00020 0.00015 -0.00005 -0.00009 0.00009 0.00026 -0.00020 -0.00008 -0.00021 -0.00029 0.00049 0.00013 0.00012 -0.00025 0.00000 0.00026 -0.00026 -0.00016 0.00004 0.00012 0.00036 -0.00009 -0.00027 -0.00012 -0.00019 0.00031 0.00021 -0.00019 -0.00001 -0.00023 0.00056 -0.00033 -0.00023 0.00019 0.00004 0.00029 -0.00039 0.00010 0.00046 0.00013 -0.00059 -0.00001 -0.00002 0.00001 0.00001 -0.00129 -0.00128 0.00127 0.00128 -0.00014 0.00015 -0.00015 0.00014 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00003 0.00004 -0.00003 -0.00002 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00019 -0.00008 0.00019 -0.00008 0.00046 0.00022 0.00049 0.00040 0.00056 0.00048 -0.00127 -0.00046 0.00048 0.00022 0.00038 -0.00017 0.00032 0.00014 0.00029 -0.00016 -0.00004 0.00047 -0.00009 0.00010 0.00042 -0.00035 -0.00002 -0.00029 0.00029 -0.00061 -0.00004 0.00065 -0.00069 0.00046 0.00022 0.00001 0.00012 -0.00013 -0.00036 0.00047 -0.00010 0.00032 -0.00011 -0.00020 0.00009 -0.00017 0.00008 0.00030 0.00022 -0.00052 -0.00002 0.00007 -0.00005 -0.00017 0.00083 -0.00065 0.00032 -0.00023 -0.00009 0.00004 0.00019 -0.00023 0.00036 0.00036 -0.00071 -0.00015 -0.00024 0.00017 0.00033 0.00113 0.00121 -0.00125 -0.00118 -0.00293 0.00322 -0.00345 0.00270 -0.00011 -0.00001 -0.00022 -0.00013 0.00003 -0.00003 0.00015 0.00008 -0.00073 0.00055 -0.00085 0.00043 0.00009 0.00007 0.00000 -0.00002 0.00003 -0.00004 0.00010 0.00003 0.00076 0.00077 -0.00054 -0.00052 -0.00004 -0.00005 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00020 0.00018 0.00003 0.00001 0.00334 -0.00256 0.00349 -0.00240 0.00054 0.00059 0.00045 0.00053 0.00062 0.00061 0.00015 -0.00050 0.00073 0.00036 0.00065 -0.00007 0.00064 0.00027 0.00012 -0.00023 0.00036 0.00043 0.00001 0.00020 0.00063 -0.00020 -0.00007 -0.00038 0.00039 -0.00035 -0.00023 0.00058 -0.00089 0.00017 0.00072 0.00014 0.00024 -0.00037 -0.00036 0.00072 -0.00036 0.00016 -0.00008 -0.00008 0.00045 -0.00025 -0.00019 0.00018 0.00003 -0.00020 0.00018 -0.00012 -0.00006 -0.00041 0.00139 -0.00098 0.00009 -0.00004 -0.00005 0.00033 -0.00020 -0.00013 0.00082 0.00048 -0.00131 -0.00016 -0.00026 0.00018 0.00034 -0.00016 -0.00007 0.00001 0.00010 -0.00307 0.00337 -0.00360 0.00284 -0.00011 -0.00001 -0.00023 -0.00013 0.00005 -0.00004 0.00017 0.00008 -0.00077 0.00057 -0.00089 0.00045 0.00010 0.00007 0.00000 -0.00002 0.00002 -0.00007 0.00011 0.00002 0.00079 0.00081 -0.00057 -0.00055 -0.00003 -0.00005 0.00006 0.00003 -0.00002 0.00000 0.00000 0.00003 0.00021 0.00019 0.00003 0.00002 0.00353 -0.00264 0.00369 -0.00248 2.65630 2.66271 2.39978 2.39023 2.44053 2.43405 2.81083 2.60281 1.92584 1.92585 2.68570 2.67403 2.82675 2.67051 2.64982 2.06779 2.77761 2.68204 2.64830 2.06577 2.58663 2.85317 2.06490 2.06521 2.07145 2.17196 2.05196 2.05927 2.06619 2.11826 2.09874 2.06650 2.10687 2.10982 2.11632 2.03259 2.13428 2.07811 2.08246 2.12262 2.13563 2.15186 1.99569 2.08015 2.06762 2.13541 2.07495 2.08890 2.11933 2.14638 1.98243 2.15438 2.07712 2.08145 2.12461 2.12966 2.09138 2.06215 2.17032 2.10294 2.00992 -0.00008 3.14145 0.00010 -3.14137 3.14159 0.00001 0.00003 -3.14155 -0.00208 -3.13928 3.13908 0.00187 3.14151 -0.00002 -0.00016 3.14150 0.00002 3.14157 -3.14149 0.00006 3.14106 0.00037 -0.00062 -3.14131 -3.14152 0.00006 0.00000 3.14159 3.14159 -0.00001 0.00004 -3.14157 -3.14104 0.00057 -0.00036 3.14125 3.14158 -0.00001 0.00000 -3.14159 0.00000 -3.14159 -3.14158 0.00001 0.00014 -3.14147 3.14159 -0.00002 -3.13924 -0.00185 0.00249 3.13988 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000427 0.000143 0.005660 0.001275 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.228180e-06 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 1 1 2 3 4 5 6 7 7 7 8 8 8 9 10 10 11 12 13 13 14 14 15 16 9 14 11 17 6 6 12 17 22 23 9 10 11 13 12 18 16 15 15 19 16 17 20 21 1.4054 1.4087 1.2697 1.2646 1.2911 1.2877 1.4874 1.3776 1.0187 1.0189 1.4209 1.4151 1.4955 1.413 1.4022 1.0944 1.4697 1.419 1.4014 1.0931 1.3685 1.5099 1.0927 1.0931 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002 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 9 4 4 5 17 17 22 9 9 10 1 1 8 8 8 12 2 2 8 6 6 10 9 9 15 1 1 16 12 12 13 11 11 14 3 3 7 1 6 6 6 7 7 7 8 8 8 9 9 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 14 5 12 12 22 23 23 10 11 11 8 13 13 12 18 18 8 16 16 10 15 15 15 19 19 16 17 17 13 20 20 14 21 21 7 14 14 118.6633 124.4637 117.5821 117.9542 118.4351 121.3572 120.2077 118.3937 120.7012 120.9051 121.2769 116.4173 122.3059 119.0579 119.3204 121.6217 122.3373 123.3069 114.3559 119.1735 118.4647 122.3618 118.8755 119.692 121.4325 123.0016 113.5053 123.4931 119.0053 119.2609 121.7339 122.0012 119.839 118.1599 124.3032 120.4621 115.2346 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0004 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 14 14 9 9 4 4 5 5 22 22 23 23 10 10 11 11 9 9 11 11 9 9 10 10 1 1 8 8 8 8 18 18 2 2 8 8 6 6 10 10 9 9 19 19 1 1 17 17 1 1 16 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 9 9 14 14 12 12 12 12 17 17 17 17 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 16 16 16 16 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 8 13 16 17 10 15 10 15 3 14 3 14 1 13 1 13 12 18 12 18 2 16 2 16 15 19 15 19 6 15 6 15 14 21 14 21 13 20 13 20 12 20 12 20 11 21 11 21 3 7 3 0.0047 180.0064 -0.0049 -180.0065 180.0086 0.0044 0.0008 -180.0034 0.0565 -180.0608 180.0621 -0.0553 180.0017 -0.0001 0.004 180.0022 -0.0015 180.0013 -180.0038 -0.0009 180.0132 -0.0118 0.0155 -180.0095 -180.0017 -0.0007 0.0001 180.001 179.9989 0.0032 -0.0041 -179.9997 -180.0134 -0.0137 0.0119 180.0116 180.0011 0.0025 -0.0033 -180.0018 0.0015 -179.9999 -179.9994 -0.0008 -0.004 -180.0036 179.9978 -0.0018 -180.0671 0.0454 -0.0687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.11739999999986 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1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13227 0.85936 0.94550 0.89834 1.01830 1.18422 1.25719 0.17487 0.35408 0.45479 1.13245 0.85921 0.97456 0.84250 1.32424 1.10772 0.97266 0.42043 0.20216 0.33629 1.13244 0.85924 0.97358 0.83195 1.16461 1.22016 1.02583 0.27656 0.35380 0.35973 1.13260 0.85893 0.98253 0.90611 1.23177 1.07356 1.04452 0.34307 0.25276 0.35334 1.13260 0.85892 0.98369 0.90585 1.33365 0.97318 1.04155 0.40036 0.18948 0.34828 1.15948 0.83052 0.90072 0.55593 1.03123 0.97084 0.98651 0.18669 0.04920 0.29265 1.15910 0.83130 0.82679 0.72260 1.00881 0.96641 1.17823 0.21819 0.17470 0.53949 1.17426 0.81377 0.75110 0.45108 0.93262 0.90766 0.80730 -0.11611 -0.18874 0.24938 1.17440 0.81371 0.77745 0.32858 0.76212 0.97766 0.81233 0.03358 -0.08180 0.18777 1.17435 0.81391 0.75283 0.61997 0.92552 0.97475 0.71919 0.17338 0.16705 0.17937 1.17444 0.81385 0.78715 0.26364 0.92964 0.88790 0.72916 0.02255 0.08323 0.16342 1.17435 0.81391 0.76507 0.37794 0.79204 0.95177 0.84830 -0.03462 -0.27867 0.23033 1.17431 0.81405 0.75053 0.54491 0.92557 0.93987 0.78053 0.03057 0.14322 0.23314 1.17448 0.81374 0.78398 0.33938 0.84003 0.87408 0.81727 -0.07484 -0.01917 0.21305 1.17438 0.81401 0.75607 0.57660 0.94780 0.93776 0.73189 0.11254 0.10217 0.20616 1.17431 0.81397 0.74931 0.57623 0.93756 0.94324 0.76682 0.14469 0.07824 0.22036 1.17446 0.81404 0.79231 0.20931 0.90230 0.86016 0.76078 0.13317 0.06686 0.15238 0.49601 0.17824 0.51085 0.21703 0.50331 0.20199 0.49687 0.20350 0.49062 0.16565 0.49263 0.16571 -2.8734 6.4475 0.0051 7.0588 -124.9184 -93.9352 -95.4825 -11.1153 -0.0212 0.0086 -20.1397 10.8435 9.2962 -11.1153 -0.0212 0.0086 -70.1746 65.0549 0.0288 -33.4201 62.0544 0.1337 9.7916 -6.8706 0.0402 -0.0187 -5866.5334 -1115.6775 -91.7471 -327.6187 -0.7351 -45.4010 -0.0362 -0.1628 -0.1381 -869.2519 -806.9235 -207.2624 0.0475 -0.1390 11.2603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.11739999999986 AuxInfo=1/0/N:15,13,10,16,12,8,11,9,14,17,7,6,2,3,4,5,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:23OO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;;;s1s8;s8;s2s8;s6s10;s9;s1;s12s13;s11s14;s3s7s14;s10;s13;s15;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.184955 0.000000 3.610128 5.208047 0.000000 6.346281 6.488444 9.760667 0.000000 6.387814 5.052972 9.318320 2.281885 0.000000 5.663437 5.251483 8.884789 1.291143 1.287723 0.000000 2.659491 6.080092 2.336785 8.927193 9.042664 8.312586 0.000000 2.463198 2.424867 5.140976 4.806336 4.190396 3.788231 4.997892 0.000000 1.405366 3.698010 4.817082 4.983115 5.000846 4.259156 4.062418 1.420871 0.000000 3.735552 2.904913 6.546907 3.643659 2.775843 2.492281 6.351036 1.415073 2.435883 0.000000 2.915284 1.269672 4.375379 6.152282 5.144810 5.024491 4.918767 1.495513 2.534807 2.532368 0.000000 4.176422 4.303980 7.437323 2.378573 2.380356 1.487350 6.827722 2.428144 2.771862 1.402164 3.807633 0.000000 2.395564 4.903692 6.001756 4.164491 4.809290 3.781395 4.807498 2.482250 1.413034 2.849404 3.846128 2.430272 0.000000 1.408732 3.646858 2.411454 7.349473 7.005716 6.495033 2.439536 2.818844 2.420503 4.233061 2.482766 5.035254 3.687902 0.000000 3.681115 5.148154 7.228724 2.763439 3.653250 2.497562 6.190971 2.849277 2.423463 2.471806 4.344617 1.419047 1.401413 4.842858 0.000000 2.440733 2.412729 2.906654 7.295917 6.530263 6.266612 3.719650 2.491842 2.829470 3.810224 1.469656 4.917392 4.240233 1.368454 5.114514 0.000000 2.441548 4.948218 1.264577 8.732666 8.504110 7.945654 1.377612 4.324088 3.749975 5.736026 3.893741 6.469588 4.832321 1.509938 6.115451 2.536352 0.000000 4.627886 2.598305 7.055827 4.005301 2.470991 2.725753 7.158978 2.171797 3.428885 1.094352 2.738926 2.184658 3.943755 4.886790 3.467291 4.182272 6.392918 0.000000 2.598169 5.846480 6.110682 4.840283 5.788085 4.675488 4.532023 3.462573 2.172915 3.942153 4.707422 3.434833 1.093056 4.003976 2.180917 4.836147 4.868575 5.036468 0.000000 4.576224 6.214468 8.174311 2.408012 3.964574 2.685522 6.941547 3.941355 3.429643 3.446686 5.436838 2.173389 2.183791 5.824349 1.092732 6.183045 7.015475 4.351309 2.546185 0.000000 3.410641 2.713083 2.593322 8.299181 7.368045 7.219971 4.082041 3.501010 3.921369 4.732953 2.225594 5.924866 5.330692 2.116433 6.196300 1.093061 2.733569 4.938650 5.894360 7.269682 0.000000 3.676252 6.975415 2.579668 9.910820 10.061139 9.321676 1.018726 6.008369 5.077216 7.367840 5.855812 7.838449 5.768828 3.375984 7.162405 4.576872 2.066911 8.163962 5.404554 7.870950 4.777935 0.000000 2.247164 6.173611 3.245501 8.223141 8.553738 7.718650 1.018928 4.708303 3.562957 5.967910 4.937574 6.253578 4.060590 2.599271 5.461679 3.966702 2.096881 6.875012 3.639254 6.122847 4.558596 1.766504 0.000000 1.1753603 0.2400329 0.1993263 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= 174 174 174 174 174 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6555 NPrTT= 34828 LenC2= 5741 LenP2D= 19581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.31D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 174 174 174 174 174 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -868.705272183547 -867.849983658434 0.855288525112 -868.515383356214 -0.665399697780 -866.785811900714 1.729571455500 -869.128977960522 -2.343166059808 -869.129190855754 -0.000212895232 -869.143957562851 -0.014766707097 -869.150860647932 -0.006903085081 -869.152207307828 -0.001346659896 -869.152415763192 -0.000208455364 -869.152471332184 -0.000055568992 -869.152479252715 -0.000007920531 -869.152410612815 0.000068639901 -869.152409444875 0.000001167940 -869.152411057615 -0.000001612741 -869.152411016608 0.000000041007 -869.152411065853 -0.000000049245 -869.152411083943 -0.000000018090 -869.152411085109 -0.000000001166 -869.152411085236 -0.000000000127 -869.152411085241 -0.000000000004 -869.152411085249 -0.000000000008 -869.152411085 22 8.665301910290e+02 -4.285327469246e+03 1.423835042502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 939524096 MDV= 800734414 LenX= 800734414 LenY= 800700849 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13047779e+00 2.53665907e+00 2.01851073e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.003080559 -0.001217278 0.000000989 0.025167942 -0.083215015 0.000003411 -0.052901004 -0.048905424 -0.000096817 0.055522613 0.080144422 0.000000367 0.031184777 -0.092789403 0.000003531 -0.067997074 0.009763277 -0.000013180 0.006637835 0.001541583 -0.000006112 -0.000583791 -0.002251283 0.000002881 0.003878465 0.015778421 0.000008614 0.012222587 -0.008204606 0.000001384 -0.028069659 0.075550209 -0.000012699 -0.016397902 0.001340676 0.000007737 -0.003279722 -0.001497244 0.000000241 -0.020643464 0.032290820 -0.000003866 0.016670512 0.008231181 0.000002167 0.006453241 -0.033867470 -0.000014861 0.039942899 0.037039533 0.000111762 -0.002645573 0.004759628 0.000001351 -0.001500828 0.001373991 -0.000000379 -0.001636159 -0.003587286 -0.000001096 -0.000667345 0.006805482 0.000008087 -0.008742130 -0.002198216 -0.000008524 0.010464339 0.003114003 0.000005013 0.092789403 0.026958274 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -869.176342660389 -869.176475777265 -0.000133116876 -869.176429207300 0.000046569965 -869.176494141788 -0.000064934488 -869.176497806714 -0.000003664926 -869.176498084257 -0.000000277543 -869.176498199422 -0.000000115165 -869.176498263771 -0.000000064349 -869.176498265404 -0.000000001633 -869.176498265651 -0.000000000247 -869.176498265700 -0.000000000049 -869.176498265678 0.000000000022 -869.176498266 12 8.654285371446e+02 -4.255207110510e+03 1.409535783910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 939524096 MDV= 800734414 LenX= 800734414 LenY= 800700849 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 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0.81391 0.75489 0.61647 0.91877 0.97842 0.71668 0.17269 0.16450 0.17718 1.17451 0.81388 0.78503 0.30150 0.92133 0.87011 0.71953 0.01576 0.06435 0.17936 1.17438 0.81394 0.76558 0.38199 0.78129 0.95095 0.84486 -0.06640 -0.27095 0.22833 1.17433 0.81408 0.75011 0.55357 0.91690 0.93922 0.77843 0.02698 0.13976 0.23588 1.17452 0.81377 0.78368 0.36436 0.83773 0.86126 0.81043 -0.07288 -0.00629 0.21886 1.17440 0.81403 0.75725 0.58128 0.94309 0.93534 0.73015 0.11660 0.09669 0.20636 1.17434 0.81398 0.75228 0.57620 0.94128 0.93395 0.75607 0.12677 0.07925 0.21925 1.17451 0.81408 0.79073 0.21960 0.89221 0.85392 0.75286 0.12837 0.05361 0.16342 0.49799 0.16895 0.50911 0.22161 0.50446 0.19635 0.49871 0.19477 0.48561 0.16495 0.48543 0.16501 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 O O O O O N N C C C C C C C C C C H H H H H H -0.293859 -0.213808 -0.233769 -0.200023 -0.186070 0.023428 -0.618649 0.218019 0.221446 -0.487878 0.154638 0.396036 -0.329251 0.214558 -0.355185 -0.373379 0.156688 0.333056 0.269280 0.299193 0.306521 0.349444 0.349565 0.00000 -1.30505540e+00 2.80530883e+00 1.11188360e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3171 7.1304 0.0028 7.8642 -125.5349 -94.9438 -96.1548 -12.0822 -0.0050 -0.0041 -19.9904 10.6007 9.3897 -12.0822 -0.0050 -0.0041 -89.6140 69.3244 0.0011 -31.9417 71.5817 0.0253 8.9388 -6.3842 0.0236 0.0080 -6027.0651 -1139.4562 -92.8802 -364.0665 -0.1036 -45.2744 -0.2245 -0.0053 -0.2076 -892.3392 -834.3929 -210.5362 -0.1576 0.0278 9.5826 0 -869.1764983 5.018E-9 2.038E-4 -14.8623848,7.8813382,6.9810466,-8.9828418,-0.0036817,-0.0030681 C01 [X(C10H6N2O5)] -1.3050554 2.8053088 0.0011119 @ 0.000057823 -0.000022814 0.000002999 0.000000127 -0.000309967 -0.000018009 -0.000297894 -0.000304236 0.000097285 0.000255692 0.000338762 -0.000006282 0.000218031 -0.000366344 -0.000006229 -0.000423414 -0.000063482 0.000015945 0.000625734 -0.000287861 0.000058395 0.000206781 0.000036134 -0.000017400 0.000015241 0.000342453 0.000000468 -0.000167983 -0.000086164 -0.000006340 0.000126900 -0.000150091 0.000049355 0.000287061 -0.000125233 0.000003919 0.000253975 -0.000003260 0.000000659 -0.000371604 0.000679157 0.000073467 -0.000157038 0.000204435 -0.000004728 -0.000278209 -0.000278853 -0.000016478 -0.000177471 0.000061503 -0.000241192 -0.000021608 0.000087618 0.000001228 -0.000030025 0.000059866 0.000000281 -0.000007806 -0.000022780 0.000000640 0.000133275 0.000079526 -0.000002054 -0.000395084 0.000009978 0.000003706 0.000147495 0.000121653 0.000010366 228.11739999999986 AuxInfo=1/0/N:15,13,10,16,12,8,11,9,14,17,7,6,2,3,4,5,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:23OO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;;;s1s8;s8;s2s8;s6s10;s9;s1;s12s13;s11s14;s3s7s14;s10;s13;s15;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000214646 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H6N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.11739999999986 0 1 AuxInfo=1/0/N:15,13,10,16,12,8,11,9,14,17,7,6,2,3,4,5,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:23OO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;;;s1s8;s8;s2s8;s6s10;s9;s1;s12s13;s11s14;s3s7s14;s10;s13;s15;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5607.inp" -scrdir="/scratch/" chk=000214646-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 000214646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000682 0.000208 0.002759 0.001250 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.323853e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1111.0663146007 182 432 182 60 60 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 23 23 23 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 0 228.11739999999986 AuxInfo=1/0/N:15,13,10,16,12,8,11,9,14,17,7,6,2,3,4,5,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:23OO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;;;s1s8;s8;s2s8;s6s10;s9;s1;s12s13;s11s14;s3s7s14;s10;s13;s15;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.184955 0.000000 3.610128 5.208047 0.000000 6.346281 6.488444 9.760667 0.000000 6.387814 5.052971 9.318320 2.281885 0.000000 5.663437 5.251483 8.884789 1.291144 1.287723 0.000000 2.659491 6.080091 2.336785 8.927193 9.042664 8.312586 0.000000 2.463197 2.424867 5.140976 4.806337 4.190396 3.788231 4.997891 0.000000 1.405365 3.698009 4.817082 4.983116 5.000846 4.259157 4.062417 1.420871 0.000000 3.735552 2.904913 6.546907 3.643659 2.775843 2.492280 6.351036 1.415073 2.435884 0.000000 2.915284 1.269671 4.375379 6.152283 5.144811 5.024492 4.918767 1.495514 2.534807 2.532369 0.000000 4.176422 4.303979 7.437323 2.378574 2.380356 1.487351 6.827722 2.428144 2.771862 1.402163 3.807633 0.000000 2.395564 4.903692 6.001756 4.164491 4.809290 3.781395 4.807498 2.482250 1.413034 2.849404 3.846129 2.430272 0.000000 1.408732 3.646857 2.411455 7.349473 7.005716 6.495033 2.439536 2.818843 2.420502 4.233061 2.482766 5.035253 3.687902 0.000000 3.681115 5.148154 7.228724 2.763439 3.653250 2.497563 6.190971 2.849277 2.423464 2.471806 4.344617 1.419047 1.401413 4.842858 0.000000 2.440732 2.412729 2.906654 7.295917 6.530263 6.266612 3.719650 2.491842 2.829469 3.810224 1.469656 4.917392 4.240233 1.368454 5.114514 0.000000 2.441548 4.948217 1.264576 8.732666 8.504109 7.945654 1.377612 4.324087 3.749974 5.736025 3.893740 6.469587 4.832321 1.509938 6.115451 2.536351 0.000000 4.627886 2.598304 7.055827 4.005302 2.470992 2.725753 7.158978 2.171797 3.428886 1.094352 2.738926 2.184658 3.943755 4.886790 3.467291 4.182272 6.392918 0.000000 2.598169 5.846479 6.110682 4.840283 5.788085 4.675489 4.532022 3.462572 2.172915 3.942153 4.707422 3.434833 1.093056 4.003976 2.180917 4.836147 4.868575 5.036468 0.000000 4.576224 6.214468 8.174311 2.408012 3.964574 2.685523 6.941547 3.941356 3.429644 3.446686 5.436839 2.173389 2.183791 5.824349 1.092732 6.183046 7.015475 4.351309 2.546186 0.000000 3.410641 2.713083 2.593322 8.299181 7.368045 7.219971 4.082040 3.501010 3.921369 4.732953 2.225594 5.924866 5.330692 2.116433 6.196300 1.093062 2.733568 4.938650 5.894359 7.269682 0.000000 3.676253 6.975415 2.579668 9.910820 10.061140 9.321676 1.018726 6.008369 5.077216 7.367840 5.855813 7.838449 5.768829 3.375984 7.162406 4.576872 2.066912 8.163962 5.404554 7.870950 4.777935 0.000000 2.247165 6.173611 3.245501 8.223142 8.553738 7.718650 1.018928 4.708302 3.562956 5.967910 4.937575 6.253578 4.060590 2.599271 5.461679 3.966702 2.096881 6.875011 3.639254 6.122847 4.558596 1.766504 0.000000 C10H6N2O5 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 0 228.11739999999986 AuxInfo=1/0/N:15,13,10,16,12,8,11,9,14,17,7,6,2,3,4,5,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:23OO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;;;s1s8;s8;s2s8;s6s10;s9;s1;s12s13;s11s14;s3s7s14;s10;s13;s15;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1753605 0.2400329 0.1993263 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= 6555 NPrTT= 34828 LenC2= 5741 LenP2D= 19581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.31D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 174 174 174 174 174 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -868.693377166906 -867.580914789234 1.112462377672 -866.659921741832 0.920993047402 -866.715190442461 -0.055268700629 -868.993454384463 -2.278263942002 -869.049791559764 -0.056337175301 -869.149572427511 -0.099780867747 -869.156184285804 -0.006611858293 -869.171165808322 -0.014981522517 -869.176059728663 -0.004893920341 -869.176494351884 -0.000434623221 -869.176522773558 -0.000028421674 -869.176524647150 -0.000001873592 -869.176492700611 0.000031946538 -869.176472547346 0.000020153265 -869.176493873748 -0.000021326402 -869.176494791681 -0.000000917933 -869.176494928199 -0.000000136518 -869.176494996096 -0.000000067896 -869.176495016975 -0.000000020880 -869.176495017427 -0.000000000452 -869.176495017518 -0.000000000091 -869.176495017509 0.000000000009 -869.176495018 23 8.654285670040e+02 -4.255207248363e+03 1.409535871741e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854131. IVT= 120448 IEndB= 120448 NGot= 939524096 MDV= 800734118 LenX= 800734118 LenY= 800700553 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= 16653 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141740770. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.02D-14 1.39D-09 XBig12= 7.01D+02 1.20D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.02D-14 1.39D-09 XBig12= 7.12D+02 5.35D+00. 69 vectors produced by pass 2 Test12= 1.02D-14 1.39D-09 XBig12= 2.09D+00 1.18D-01. 69 vectors produced by pass 3 Test12= 1.02D-14 1.39D-09 XBig12= 2.84D-03 5.80D-03. 68 vectors produced by pass 4 Test12= 1.02D-14 1.39D-09 XBig12= 8.10D-07 1.21D-04. 23 vectors produced by pass 5 Test12= 1.02D-14 1.39D-09 XBig12= 4.54D-11 7.24D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.39D-09 XBig12= 7.40D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 369 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.090 -1.928 165.884 -0.003 0.001 52.628 413.618 5.357 498.849 -0.015 0.017 77.655 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1192.600S 2017-11-25T03:15:20.000+01:00 -18.88529 -18.81714 -18.81691 -18.77249 -18.76926 -14.22826 -14.05574 -10.04743 -10.03596 -10.03029 -10.01851 -10.00156 -9.97276 -9.97093 -9.96824 -9.96625 -9.95351 -1.12739 -1.06873 -0.98227 -0.97238 -0.96719 -0.86604 -0.84996 -0.78455 -0.77411 -0.74173 -0.69487 -0.64534 -0.62773 -0.58968 -0.57695 -0.54722 -0.53644 -0.51598 -0.49481 -0.48644 -0.48588 -0.46851 -0.46047 -0.44978 -0.44286 -0.43161 -0.40209 -0.40170 -0.39198 -0.38914 -0.38100 -0.37745 -0.36255 -0.34980 -0.29396 -0.28800 -0.28040 -0.27302 -0.26568 -0.25481 -0.25422 -0.24326 -0.22857 -0.15699 -0.13904 -0.10215 -0.07542 -0.02848 0.00517 0.01850 0.03629 0.05078 0.07571 0.07977 0.08122 0.10081 0.11736 0.11876 0.12877 0.14535 0.15262 0.16373 0.16695 0.18422 0.19237 0.20722 0.21003 0.22237 0.23417 0.23744 0.24272 0.26288 0.27046 0.27117 0.28141 0.28584 0.29659 0.29914 0.31082 0.31484 0.32139 0.33039 0.33603 0.35477 0.36110 0.36406 0.36845 0.38970 0.40139 0.40195 0.41441 0.42071 0.43282 0.45041 0.45708 0.48017 0.48057 0.48682 0.50134 0.52138 0.52777 0.52813 0.54470 0.56994 0.58760 0.59928 0.61234 0.63035 0.65863 0.66701 0.68098 0.70091 0.71626 0.73523 0.73545 0.76050 0.76197 0.78682 0.79206 0.80362 0.81400 0.84202 0.85189 0.87656 0.89089 0.91473 0.93196 0.94566 0.95135 0.96936 1.00759 1.03842 1.04631 1.07829 1.09374 1.11608 1.15548 1.19854 1.29556 1.31484 1.35689 1.36907 1.41915 1.53503 1.64135 1.65926 1.71437 1.74595 22.19823 22.39744 22.45652 22.50609 22.52196 22.54598 22.61312 22.66655 22.68465 22.72861 31.32700 31.42064 41.43161 41.47008 41.52008 41.53380 41.54540 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 O O O O O N N C C C C C C C C C C H H H H H H -0.293857 -0.213816 -0.233767 -0.200026 -0.186074 0.023428 -0.618649 0.218007 0.221475 -0.487897 0.154679 0.396010 -0.329222 0.214560 -0.355178 -0.373404 0.156690 0.333049 0.269272 0.299186 0.306522 0.349449 0.349561 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 O O O O O N N C C C C C C C C C C -0.293857 -0.213816 -0.233767 -0.200026 -0.186074 0.023428 0.080361 0.218007 0.221475 -0.154848 0.154679 0.396010 -0.059950 0.214560 -0.055992 -0.066882 0.156690 0.00000 -1.35562831e+00 -2.78125709e+00 -4.55957152e-05 2.25090006e+02 -1.92778740e+00 1.65883878e+02 -2.83361250e-03 6.61212976e-04 5.26281818e+01 -10.0649 -7.6678 -3.1638 -0.0004 0.0003 0.0006 44.0666 50.0204 62.9634 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 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 44.0180 50.0182 62.9527 118.1202 133.7357 151.8753 178.0044 182.2071 265.0373 289.2241 317.1526 360.6802 425.5526 427.4450 476.4187 490.0457 503.9617 518.3496 519.7550 566.6620 580.6115 612.7853 622.5167 648.6651 654.2062 717.9927 734.2962 746.0649 773.9761 781.4839 847.7116 876.8472 894.1088 924.1650 978.4785 993.5932 1049.0963 1052.4898 1066.1006 1102.2530 1129.6557 1200.2333 1214.1491 1231.6237 1250.0756 1297.4435 1358.7779 1377.4531 1412.3199 1440.5200 1452.2587 1565.1121 1580.0093 1580.7097 1621.8921 1624.6887 1654.1247 3171.5557 3173.3810 3187.4666 3192.1603 3526.9134 3681.2249 12.0716 10.5489 6.0354 8.2855 7.8742 7.2820 4.9706 7.8956 12.9832 9.5545 7.7107 4.8445 3.4932 8.9911 3.6582 9.1591 8.3667 3.9734 6.7111 4.1578 1.1274 5.9566 1.4173 6.5204 5.0724 5.5037 8.0954 6.9191 4.0370 7.0899 1.5161 5.6692 6.6084 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