Gaussian 09 GINC-KIMIK2027 CBGUSER 000288316 EM64L-G09RevD.01 14-Apr-2018 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 180.14079999999996 0 1 AuxInfo=1/0/N:12,8,10,11,7,9,6,5,3,4,2,1/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.1,10.1/rA:18SOO1O1NN2C3C3C3C3C3CHHHHHH/rB:;;;s3s4;s2;s1;s7;s1s5;s8s9;s6s7;s2;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1072.inp" -scrdir="/scratch/" chk=000288316.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 000288316 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 6 7 7 8 8 9 10 11 12 12 12 7 9 6 12 5 5 9 11 8 11 10 13 10 14 15 16 17 18 1.7385 1.7283 1.3787 1.4658 1.2186 1.2221 1.4426 1.3081 1.3777 1.4516 1.428 1.0857 1.3768 1.0869 1.1035 1.0932 1.0963 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 3 3 4 2 1 1 8 7 7 10 1 1 5 8 8 9 6 6 7 2 2 2 16 16 17 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 9 12 4 9 9 11 8 11 11 10 13 13 5 10 10 9 14 14 7 15 15 16 17 18 17 18 18 91.7538 108.8183 125.4971 118.5552 115.9477 111.9775 110.9581 118.9931 130.0488 113.2293 123.8706 122.9001 118.8183 111.9939 129.1877 112.0649 123.6216 124.3136 118.5036 124.2221 117.2742 110.3808 100.9105 110.3813 111.7584 111.2232 111.7584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 12 6 6 6 3 3 4 4 2 2 1 1 11 11 1 1 8 8 7 7 13 13 1 1 5 5 1 1 1 1 2 2 2 2 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 7 7 9 9 6 12 12 12 9 9 9 9 11 11 8 8 8 8 11 11 11 11 10 10 10 10 10 10 10 10 8 11 5 10 11 16 17 18 1 10 1 10 7 15 10 13 10 13 6 15 6 15 9 14 9 14 8 14 8 14 -0.0012 179.9996 -179.9997 0.0003 -179.9991 -61.6839 179.9995 61.6828 179.9838 -0.0162 -0.0222 179.9778 179.9938 -0.0004 0.0018 -179.9934 -179.9992 0.0057 179.8817 -0.1237 -0.1172 179.8774 -0.0016 179.9958 179.9936 -0.0089 0.0006 -179.9968 -179.9994 0.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 108 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 18 18 18 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= 3916 NPrTT= 19970 LenC2= 3450 LenP2D= 11691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.61D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00822 0.01128 0.01406 0.01576 0.01620 0.01697 0.01765 0.01917 0.01991 0.02093 0.02183 0.02907 0.09989 0.10014 0.10629 0.14953 0.15866 0.16000 0.16001 0.16013 0.16408 0.20596 0.22192 0.22732 0.24164 0.24694 0.25000 0.25119 0.25622 0.26451 0.29301 0.31792 0.33306 0.34127 0.34441 0.34548 0.35159 0.35302 0.35381 0.38020 0.39275 0.40179 0.46295 0.50706 0.53516 0.66624 0.76152 0.95093 RFO step: Lambda=-3.50198758D-06. 1 2 0.00083566 0.00000042 0.00000404 0.00000403 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.42152 3.39733 2.72668 2.78888 2.44885 2.45472 2.71586 2.50330 2.65658 2.73575 2.68840 2.06249 2.63585 2.06180 2.08045 2.08479 2.08049 2.08479 1.54916 1.89985 2.17902 2.05241 2.05175 1.91259 1.94964 2.07562 2.25792 1.98495 2.12783 2.17041 2.09339 1.97626 2.21353 1.96476 2.18519 2.13323 2.08091 2.11380 2.08847 1.92721 1.82409 1.92721 1.93066 1.92213 1.93066 0.00002 -3.14155 -3.14159 -0.00003 3.14157 -1.06500 3.14158 1.06496 3.14086 -0.00069 0.00061 -3.14094 3.14156 -0.00002 -0.00001 3.14157 3.14156 -0.00005 3.14124 -0.00036 -0.00033 3.14126 -0.00001 -3.14159 -3.14159 0.00001 0.00003 -3.14158 3.14158 -0.00002 0.00011 0.00035 0.00060 0.00002 0.00090 0.00080 0.00007 0.00014 0.00039 0.00008 0.00001 0.00003 0.00019 0.00002 -0.00004 0.00012 0.00002 0.00012 -0.00005 -0.00010 -0.00004 -0.00003 0.00007 0.00000 0.00002 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00010 0.00004 -0.00013 -0.00001 0.00004 -0.00003 0.00007 -0.00011 0.00004 0.00000 0.00011 0.00000 -0.00005 -0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00007 0.00007 -0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00166 0.00123 0.00145 0.00011 0.00139 0.00131 -0.00098 0.00053 0.00003 -0.00038 -0.00020 0.00007 -0.00010 0.00002 -0.00012 0.00006 0.00003 0.00006 -0.00048 0.00014 -0.00028 0.00016 0.00006 0.00023 -0.00009 0.00013 -0.00004 0.00026 -0.00079 0.00053 0.00017 0.00012 -0.00029 0.00018 0.00051 -0.00070 0.00022 -0.00082 0.00061 0.00004 0.00042 0.00004 -0.00013 -0.00020 -0.00013 -0.00002 -0.00001 0.00001 0.00003 0.00000 0.00010 0.00000 -0.00011 0.00073 0.00071 -0.00069 -0.00071 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00049 0.00030 0.00056 -0.00014 0.00032 0.00024 0.00031 -0.00012 0.00069 0.00034 0.00004 0.00004 0.00049 0.00006 -0.00001 0.00027 0.00003 0.00027 0.00010 -0.00084 -0.00023 -0.00009 0.00032 -0.00084 0.00011 -0.00009 -0.00002 -0.00008 0.00037 -0.00029 0.00019 -0.00004 -0.00015 -0.00009 -0.00001 0.00010 0.00009 -0.00005 -0.00004 0.00006 0.00015 0.00006 -0.00015 0.00002 -0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00005 0.00000 0.00006 -0.00004 -0.00004 0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00010 0.00011 0.00010 0.00011 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00117 0.00153 0.00201 -0.00002 0.00171 0.00155 -0.00067 0.00041 0.00071 -0.00004 -0.00016 0.00012 0.00039 0.00008 -0.00013 0.00033 0.00006 0.00033 -0.00038 -0.00070 -0.00049 0.00009 0.00040 -0.00061 0.00002 0.00004 -0.00006 0.00018 -0.00042 0.00023 0.00036 0.00008 -0.00044 0.00010 0.00050 -0.00060 0.00030 -0.00087 0.00057 0.00010 0.00057 0.00010 -0.00028 -0.00018 -0.00028 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00005 0.00000 -0.00005 0.00069 0.00067 -0.00066 -0.00068 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00010 0.00012 0.00010 0.00011 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 3.42269 3.39886 2.72869 2.78885 2.45056 2.45627 2.71519 2.50371 2.65729 2.73571 2.68825 2.06261 2.63625 2.06188 2.08032 2.08512 2.08055 2.08512 1.54878 1.89915 2.17853 2.05250 2.05216 1.91198 1.94966 2.07567 2.25786 1.98513 2.12741 2.17064 2.09375 1.97634 2.21309 1.96486 2.18569 2.13264 2.08122 2.11292 2.08905 1.92731 1.82466 1.92731 1.93039 1.92195 1.93039 0.00001 -3.14156 -3.14159 -0.00001 3.14157 -1.06494 3.14158 1.06491 3.14155 -0.00002 -0.00005 3.14156 3.14157 -0.00002 -0.00001 3.14157 3.14156 -0.00004 3.14134 -0.00025 -0.00023 3.14137 0.00000 -3.14159 -3.14158 0.00002 0.00001 -3.14159 3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000898 0.000175 0.002867 0.000836 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.905933e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 4 5 6 7 7 8 8 9 10 11 12 12 12 7 9 6 12 5 5 9 11 8 11 10 13 10 14 15 16 17 18 1.8106 1.7978 1.4429 1.4758 1.2959 1.299 1.4372 1.3247 1.4058 1.4477 1.4226 1.0914 1.3948 1.0911 1.1009 1.1032 1.1009 1.1032 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0009|-DE/DX = 0.0008|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 7 6 3 3 4 2 1 1 8 7 7 10 1 1 5 8 8 9 6 6 7 2 2 2 16 16 17 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 9 12 4 9 9 11 8 11 11 10 13 13 5 10 10 9 14 14 7 15 15 16 17 18 17 18 18 88.7602 108.8535 124.8487 117.5944 117.5568 109.5833 111.7063 118.9244 129.3693 113.7293 121.9157 124.355 119.9424 113.2315 126.826 112.5727 125.2021 122.2253 119.2275 121.1117 119.6608 110.4209 104.5127 110.4208 110.6188 110.1301 110.6189 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 9 9 7 7 12 6 6 6 3 3 4 4 2 2 1 1 11 11 1 1 8 8 7 7 13 13 1 1 5 1 1 1 1 2 2 2 2 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 7 7 9 9 6 12 12 12 9 9 9 9 11 11 8 8 8 8 11 11 11 11 10 10 10 10 10 10 10 8 11 5 10 11 16 17 18 1 10 1 10 7 15 10 13 10 13 6 15 6 15 9 14 9 14 8 14 8 0.0013 -179.9975 -179.9996 -0.0016 179.9985 -61.0198 179.999 61.0177 179.958 -0.0397 0.0348 180.0371 179.998 -0.0014 -0.0007 179.9988 179.9979 -0.0026 179.9799 -0.0207 -0.0186 179.9807 -0.0005 -179.9998 -180.0 0.0007 0.0015 -179.9991 179.9994 -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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.14079999999996 AuxInfo=1/0/N:12,8,10,11,7,9,6,5,3,4,2,1/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.1,10.1/rA:18SOO1O1NN2C3C3C3C3C3CHHHHHH/rB:;;;s3s4;s2;s1;s7;s1s5;s8s9;s6s7;s2;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.970659 0.000000 3.853468 8.337521 0.000000 2.840970 7.805183 2.169802 0.000000 2.733443 7.462932 1.218571 1.222136 0.000000 3.955718 1.378749 7.059250 6.724740 6.257126 0.000000 1.738546 3.585835 4.757389 4.374786 3.891660 2.372871 0.000000 2.575687 4.332574 4.280814 4.559473 3.733753 2.963838 1.377727 0.000000 1.728263 6.074266 2.290567 2.262225 1.442626 4.835218 2.488645 2.326390 0.000000 2.581641 5.709884 2.895082 3.577614 2.546944 4.358961 2.342928 1.428018 1.376834 0.000000 2.752476 2.227548 6.185456 5.579825 5.256823 1.308092 1.451593 2.564934 3.899741 3.760121 0.000000 6.236697 1.465766 9.329365 9.031684 8.564617 2.313695 4.686244 5.117826 7.135694 6.544751 3.499013 0.000000 3.627652 4.180112 5.099145 5.604606 4.705402 2.825493 2.178115 1.085708 3.348361 2.214111 2.924357 4.664012 0.000000 3.633751 6.545947 2.787289 4.091196 2.909470 5.170533 3.366835 2.222520 2.182751 1.086949 4.734730 7.231734 2.619605 0.000000 2.851521 2.471950 6.614223 5.646201 5.561052 2.133641 2.189267 3.497143 4.343822 4.512375 1.103492 3.918627 3.993151 5.553928 0.000000 6.450427 2.111814 9.329444 9.176806 8.635394 2.595064 4.844021 5.103461 7.204875 6.510492 3.814283 1.093238 4.541369 7.115193 4.361642 0.000000 6.959820 1.989665 10.245923 9.792244 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-756.8111 -627.1308 -91.9192 -0.1400 -0.2663 1.1654 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.14079999999996 AuxInfo=1/0/N:12,8,10,11,7,9,6,5,3,4,2,1/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.1,10.1/rA:18SOO1O1NN2C3C3C3C3C3CHHHHHH/rB:;;;s3s4;s2;s1;s7;s1s5;s8s9;s6s7;s2;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.053832 0.000000 3.992102 8.441819 0.000000 2.963418 8.000732 2.300081 0.000000 2.806551 7.555449 1.295874 1.298982 0.000000 4.041538 1.442896 7.110140 6.893861 6.310331 0.000000 1.810591 3.633920 4.820060 4.515806 3.932745 2.392366 0.000000 2.671570 4.412110 4.269469 4.665431 3.731580 2.987038 1.405800 0.000000 1.797788 6.157422 2.338825 2.340968 1.437170 4.883420 2.523772 2.343688 0.000000 2.675043 5.782559 2.873656 3.661309 2.532608 4.379671 2.368503 1.422642 1.394834 0.000000 2.812394 2.262313 6.255902 5.742690 5.310912 1.324690 1.447695 2.579530 3.937155 3.775461 0.000000 6.355151 1.475810 9.449952 9.252510 8.682734 2.374071 4.765299 5.235083 7.253016 6.655941 3.547110 0.000000 3.720277 4.233988 5.082467 5.717533 4.711942 2.806935 2.188557 1.091424 3.378918 2.228802 2.907496 4.763550 0.000000 3.720760 6.641936 2.672332 4.120122 2.847158 5.207576 3.405303 2.236932 2.181517 1.091058 4.763395 7.374494 2.667524 0.000000 2.936166 2.413448 6.766122 5.878620 5.685642 2.115176 2.210271 3.534754 4.431114 4.566566 1.100927 3.873373 3.986266 5.615105 0.000000 6.585697 2.128682 9.448237 9.405617 8.759020 2.642051 4.930747 5.224813 7.331416 6.628248 3.863806 1.103224 4.644449 7.265409 4.328288 0.000000 7.104237 2.050471 10.400582 10.048391 9.568432 3.290992 5.635826 6.240524 8.154155 7.652622 4.306188 1.100949 5.833633 8.415371 4.392170 1.812353 0.000000 6.585844 2.128680 9.448109 9.405660 8.759111 2.642032 4.930724 5.224637 7.331462 6.628146 3.863807 1.103224 4.644090 7.265244 4.328314 1.808851 1.812354 0.000000 3.1351631 0.3087940 0.2816233 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= 135 135 135 135 135 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3916 NPrTT= 19970 LenC2= 3440 LenP2D= 11563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.79D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 135 135 135 135 135 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -964.164367091334 -964.282379519801 -0.118012428467 -964.370163346531 -0.087783826730 -963.120186991750 1.249976354781 -964.341319520867 -1.221132529117 -964.510386754453 -0.169067233586 -964.512498589390 -0.002111834936 -964.514516093964 -0.002017504574 -964.514674149817 -0.000158055853 -964.514699220799 -0.000025070982 -964.514700634843 -0.000001414044 -964.514714554659 -0.000013919816 -964.514713939152 0.000000615507 -964.514714600474 -0.000000661322 -964.514714680804 -0.000000080330 -964.514714725781 -0.000000044977 -964.514714727147 -0.000000001367 -964.514714727611 -0.000000000464 -964.514714727668 -0.000000000057 -964.514714727691 -0.000000000023 -964.514714728 20 9.621298323715e+02 -3.765818043203e+03 1.092169630518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 939524096 MDV= 890731646 LenX= 890731646 LenY= 890711605 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.57503263e+00 -6.19711784e-01 -8.18607986e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.003082407 0.053185748 0.000074066 -0.021491840 0.015299971 0.000041735 0.059456645 -0.080560270 -0.000082182 0.028606095 0.099269028 0.000096613 -0.071688903 -0.016233152 -0.000017217 0.020371004 -0.019966947 -0.000046637 -0.023906841 0.003763111 0.000015304 0.009114826 -0.026474343 -0.000051491 0.005917379 -0.013442504 -0.000012408 -0.006587323 -0.016651112 -0.000019937 0.016888465 0.006811402 0.000033879 -0.005329902 0.011669720 0.000032128 -0.003636460 -0.001397733 0.000004723 0.002959439 -0.001566251 -0.000003571 -0.005024056 -0.001520296 -0.000020894 -0.000551113 -0.003960703 -0.004650210 -0.007623723 -0.004234414 -0.000018673 -0.000556101 -0.003991255 0.004624772 0.099269028 0.024741588 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -964.537876328990 -964.537934923925 -0.000058594935 -964.537886511373 0.000048412552 -964.537944205496 -0.000057694124 -964.537946346863 -0.000002141366 -964.537946454452 -0.000000107589 -964.537946708544 -0.000000254092 -964.537946721811 -0.000000013267 -964.537946722709 -0.000000000899 -964.537946722923 -0.000000000213 -964.537946722974 -0.000000000051 -964.537946722976 -0.000000000002 -964.537946723 12 9.611219271913e+02 -3.732198780839e+03 1.076099776361e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 939524096 MDV= 890731646 LenX= 890731646 LenY= 890711605 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= 9870 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 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 -88.161025 -18.836256 -18.799672 -18.799419 -14.216630 -14.082546 -10.001217 -9.985371 -9.974782 -9.962329 -9.956430 -9.948297 -7.762043 -5.784064 -5.779261 -5.773312 -1.108925 -1.016692 -0.953209 -0.859377 -0.828457 -0.750950 -0.719214 -0.673635 -0.629027 -0.589753 -0.522909 -0.512384 -0.493643 -0.486028 -0.472919 -0.449173 -0.440564 -0.430596 -0.416825 -0.387814 -0.386058 -0.384704 -0.359379 -0.347906 -0.347784 -0.278098 -0.270813 -0.261878 -0.260686 -0.258375 -0.239460 -0.222478 -0.149406 -0.101023 -0.044663 -0.034838 -0.007071 0.014900 0.025252 0.061004 0.069172 0.097106 0.107797 0.122192 0.124741 0.156336 0.161254 0.168537 0.181103 0.191752 0.209364 0.219570 0.233935 0.249927 0.257824 0.268012 0.278097 0.291447 0.301955 0.326552 0.331234 0.348753 0.356074 0.363149 0.386973 0.396623 0.406231 0.419413 0.439131 0.468643 0.491690 0.498778 0.507225 0.519304 0.525363 0.558349 0.569676 0.572149 0.577595 0.594372 0.632561 0.652456 0.671537 0.711921 0.716341 0.730020 0.748440 0.790196 0.827272 0.843757 0.853565 0.862119 0.915912 0.930122 0.959328 0.997484 1.030106 1.042565 1.055905 1.104437 1.141381 1.169210 1.323967 1.344717 1.396765 1.534150 1.640651 1.732762 5.050755 5.081165 5.195417 7.468871 22.278425 22.421139 22.487974 22.531170 22.603214 22.698426 31.335792 31.419344 41.446889 41.450505 41.550352 191.745286 121.095769 29.117649 29.117054 29.117179 22.046939 22.047804 15.954050 15.954980 15.953258 15.958064 15.954998 15.954993 18.392881 17.454658 17.460913 17.471350 2.477886 2.471287 2.803963 1.784688 2.086048 2.023191 2.004935 1.947513 1.903108 1.702554 1.729567 2.010448 2.020861 1.523380 1.677637 2.061037 2.054582 1.261589 1.668217 1.770253 1.464241 1.168956 1.739029 1.938374 1.427246 1.622064 1.982610 2.151409 2.109532 2.390151 2.573448 1.958621 2.324212 2.049753 2.140969 1.934787 2.880637 1.694990 2.488706 2.225975 2.730692 1.540457 1.868879 1.800799 1.460109 1.691733 1.089329 1.561993 1.499316 1.309228 2.902662 1.247523 1.269014 1.303905 1.652688 1.870172 1.338034 2.198982 1.784442 1.904711 1.466050 2.115685 1.487178 1.792266 1.587837 2.409883 2.643529 2.150116 2.717136 2.561603 2.297153 2.439195 2.257612 2.112439 2.406872 2.118114 2.378947 2.350334 2.744187 2.538800 2.242004 2.312658 2.677188 2.473655 2.655185 2.357983 2.496559 2.400875 2.354579 2.965599 2.771597 2.794629 2.981671 2.786041 2.968186 2.880803 2.501784 2.681002 2.761573 2.746275 2.844518 2.652014 3.087911 3.966066 3.656850 4.938029 5.049928 5.364032 13.834569 13.884227 13.869806 29.842754 57.408613 57.409414 57.392054 57.404420 57.391368 57.388361 80.066596 80.067771 105.850632 105.848459 105.839094 495.379873 9.611219271913D+02 PT576.900S 2018-04-14T16:18:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O N N C C C C C C H H H H H H 0.395870 -0.226047 -0.183132 -0.195428 0.097611 0.039042 -0.089647 -0.257109 -0.145892 -0.225930 -0.258894 -0.485609 0.291142 0.292791 0.247097 0.237441 0.229267 0.237428 0.00000 -14.08255 -10.00122 -9.98537 -9.97478 -9.96233 -9.95643 -9.94830 -7.76204 -5.78406 -5.77926 -5.77331 -1.10893 -1.01669 -0.95321 -0.85938 -0.82846 -0.75095 -0.71921 -0.67363 -0.62903 -0.58975 -0.52291 -0.51238 -0.49364 -0.48603 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74111 1.22724 0.97929 1.00520 1.10965 0.85107 1.78979 1.79767 1.80668 0.21150 0.21002 0.20925 0.59676 0.70271 0.80811 0.28412 0.49488 0.82148 1.13258 0.85910 0.96910 0.92704 0.90683 1.11610 1.32050 0.16556 0.35896 0.48151 1.13278 0.85882 0.99197 0.93291 1.19257 1.02897 1.05959 0.36323 0.27542 0.37734 1.13278 0.85881 0.99183 0.93473 1.32072 0.90462 1.05393 0.43306 0.20960 0.37982 1.15962 0.83053 0.89131 0.63110 0.99102 0.95116 0.98142 0.14303 0.03655 0.30516 1.16025 0.82978 0.93458 0.81869 0.80313 1.09184 0.85444 -0.02137 0.22903 0.28217 1.17445 0.81401 0.75696 0.58346 0.87684 0.88583 0.81083 -0.05986 -0.05205 0.28808 1.17437 0.81414 0.75475 0.52637 0.92011 0.91599 0.78188 0.09210 0.04265 0.21324 1.17437 0.81409 0.76182 0.49869 0.78856 0.88925 0.90078 -0.03765 0.00643 0.28182 1.17441 0.81413 0.76074 0.50306 0.92117 0.93582 0.75128 0.06521 0.08049 0.20244 1.17435 0.81413 0.76913 0.48803 0.87972 0.94555 0.78486 -0.01337 0.19201 0.20435 1.17438 0.81431 0.75649 0.66095 0.78220 0.86810 0.97765 0.11566 0.13733 0.20098 0.50678 0.20385 0.50385 0.19903 0.50543 0.23655 0.51133 0.25306 0.51091 0.25616 0.51133 0.25306 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O N N C C C C C C H H H H H H 0.353453 -0.237283 -0.213593 -0.219898 0.079094 0.017444 -0.078537 -0.235607 -0.078172 -0.208741 -0.238751 -0.488064 0.289370 0.297120 0.258016 0.235608 0.232934 0.235606 0.00000 -2.79008850e+00 -5.96601176e-01 -2.51488177e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.0917 -1.5164 -0.0064 7.2520 -83.4332 -74.0928 -76.8783 -0.1262 -0.0077 0.0047 -5.2984 4.0419 1.2565 -0.1262 -0.0077 0.0047 -231.5308 -33.0006 -0.0634 -11.2334 -32.1507 -0.1844 3.4043 -7.5465 -0.0421 -0.0342 -3698.7625 -443.9713 -84.6063 67.7796 -0.6249 -43.5932 -0.2891 -0.7201 -0.3582 -787.2010 -654.8491 -96.5023 -0.2105 -0.3573 0.7868 0 -964.5379467 6.187E-9 2.447E-4 -3.939234,3.0050799,0.9341541,-0.0938187,-0.0057195,0.0034921 C01 [X(C6H6N2O3S1)] -2.7900885 -0.5966012 -0.0025149 @ -0.000141945 0.000355840 -0.000002663 -0.000476826 0.000354817 0.000000009 0.000531083 -0.000721731 -0.000062813 0.000303714 0.000741756 -0.000059845 -0.000762728 -0.000048501 0.000172347 0.000338977 -0.000382756 0.000001480 -0.000083452 0.000287571 -0.000001814 0.000115671 -0.000329483 -0.000000330 0.000184485 -0.000033955 -0.000039631 -0.000077683 -0.000212979 -0.000008951 0.000129116 0.000085110 0.000002507 0.000067579 0.000181376 0.000000304 -0.000020427 -0.000023513 0.000001288 0.000043040 -0.000002786 0.000000270 -0.000063800 -0.000047685 -0.000001788 -0.000013830 -0.000074754 -0.000095082 -0.000059153 -0.000053241 -0.000000107 -0.000013822 -0.000075088 0.000094818 180.14079999999996 AuxInfo=1/0/N:12,8,10,11,7,9,6,5,3,4,2,1/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.1,10.1/rA:18SOO1O1NN2C3C3C3C3C3CHHHHHH/rB:;;;s3s4;s2;s1;s7;s1s5;s8s9;s6s7;s2;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000288316 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H6N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.14079999999996 0 1 AuxInfo=1/0/N:12,8,10,11,7,9,6,5,3,4,2,1/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.1,10.1/rA:18SOO1O1NN2C3C3C3C3C3CHHHHHH/rB:;;;s3s4;s2;s1;s7;s1s5;s8s9;s6s7;s2;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20175.inp" -scrdir="/scratch/" chk=000288316-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 000288316 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000761 0.000244 0.003692 0.001116 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.194099e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 730.4391285902 140 324 140 48 48 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.14079999999996 AuxInfo=1/0/N:12,8,10,11,7,9,6,5,3,4,2,1/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.1,10.1/rA:18SOO1O1NN2C3C3C3C3C3CHHHHHH/rB:;;;s3s4;s2;s1;s7;s1s5;s8s9;s6s7;s2;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.053833 0.000000 3.992102 8.441820 0.000000 2.963418 8.000732 2.300081 0.000000 2.806551 7.555450 1.295874 1.298981 0.000000 4.041539 1.442895 7.110140 6.893861 6.310332 0.000000 1.810592 3.633920 4.820060 4.515807 3.932745 2.392366 0.000000 2.671570 4.412110 4.269470 4.665432 3.731581 2.987037 1.405800 0.000000 1.797788 6.157422 2.338825 2.340968 1.437170 4.883421 2.523772 2.343689 0.000000 2.675043 5.782558 2.873656 3.661309 2.532608 4.379671 2.368503 1.422642 1.394834 0.000000 2.812395 2.262313 6.255902 5.742689 5.310913 1.324690 1.447695 2.579530 3.937155 3.775460 0.000000 6.355151 1.475809 9.449952 9.252509 8.682734 2.374071 4.765298 5.235083 7.253016 6.655940 3.547110 0.000000 3.720277 4.233987 5.082467 5.717533 4.711942 2.806935 2.188556 1.091423 3.378918 2.228802 2.907495 4.763549 0.000000 3.720761 6.641936 2.672332 4.120122 2.847158 5.207576 3.405303 2.236933 2.181517 1.091058 4.763394 7.374493 2.667523 0.000000 2.936167 2.413448 6.766123 5.878621 5.685643 2.115176 2.210271 3.534754 4.431114 4.566566 1.100928 3.873372 3.986266 5.615105 0.000000 6.585698 2.128682 9.448238 9.405617 8.759021 2.642051 4.930747 5.224813 7.331417 6.628248 3.863806 1.103224 4.644450 7.265409 4.328288 0.000000 7.104237 2.050471 10.400582 10.048391 9.568432 3.290991 5.635825 6.240524 8.154155 7.652622 4.306188 1.100949 5.833633 8.415371 4.392169 1.812353 0.000000 6.585844 2.128680 9.448109 9.405660 8.759111 2.642032 4.930723 5.224637 7.331461 6.628145 3.863806 1.103223 4.644090 7.265244 4.328314 1.808851 1.812354 0.000000 C6H6N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.14079999999996 AuxInfo=1/0/N:12,8,10,11,7,9,6,5,3,4,2,1/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.1,10.1/rA:18SOO1O1NN2C3C3C3C3C3CHHHHHH/rB:;;;s3s4;s2;s1;s7;s1s5;s8s9;s6s7;s2;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 3.1351632 0.3087940 0.2816233 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= 3916 NPrTT= 19970 LenC2= 3440 LenP2D= 11563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.79D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 135 135 135 135 135 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -964.169153676979 -964.263404082941 -0.094250405962 -964.175158163368 0.088245919573 -963.234723510022 0.940434653346 -963.234731155960 -0.000007645938 -962.052412754572 1.182318401388 -963.266603571548 -1.214190816976 -960.570500493473 2.696103078075 -964.335864793808 -3.765364300334 -964.139948206499 0.195916587308 -964.374451253426 -0.234503046927 -964.502149520097 -0.127698266670 -964.534153659231 -0.032004139134 -964.536767466787 -0.002613807556 -964.537822000759 -0.001054533973 -964.537936791411 -0.000114790651 -964.537943538793 -0.000006747382 -964.537944624905 -0.000001086111 -964.537944784155 -0.000000159250 -964.537944817255 -0.000000033101 -964.537944822022 -0.000000004767 -964.537944822067 -0.000000000045 -964.537944822086 -0.000000000019 -964.537944822 23 9.611219392954e+02 -3.732198787695e+03 1.076099774988e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194219. IVT= 79294 IEndB= 79294 NGot= 939524096 MDV= 890731418 LenX= 890731418 LenY= 890711377 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= 9870 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50120522. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.75D-15 1.75D-09 XBig12= 2.01D+03 4.29D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.75D-15 1.75D-09 XBig12= 7.28D+02 6.75D+00. 54 vectors produced by pass 2 Test12= 7.75D-15 1.75D-09 XBig12= 2.20D+00 1.96D-01. 54 vectors produced by pass 3 Test12= 7.75D-15 1.75D-09 XBig12= 3.57D-03 1.03D-02. 49 vectors produced by pass 4 Test12= 7.75D-15 1.75D-09 XBig12= 1.26D-06 1.39D-04. 14 vectors produced by pass 5 Test12= 7.75D-15 1.75D-09 XBig12= 1.41D-10 1.52D-06. 2 vectors produced by pass 6 Test12= 7.75D-15 1.75D-09 XBig12= 2.44D-14 2.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 281 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.622 0.292 107.370 -0.002 0.000 44.782 728.076 -4.044 301.508 -0.005 -0.002 64.687 (Enter /mnt/data/applications/G09/g09/l716.exe) PT501.200S 2018-04-14T16:20:27.000+02:00 -88.16102 -18.83626 -18.79967 -18.79942 -14.21663 -14.08255 -10.00122 -9.98537 -9.97478 -9.96233 -9.95643 -9.94830 -7.76204 -5.78406 -5.77926 -5.77331 -1.10893 -1.01669 -0.95321 -0.85938 -0.82846 -0.75095 -0.71921 -0.67363 -0.62903 -0.58975 -0.52291 -0.51238 -0.49364 -0.48603 -0.47292 -0.44917 -0.44056 -0.43060 -0.41683 -0.38781 -0.38606 -0.38470 -0.35938 -0.34791 -0.34778 -0.27810 -0.27081 -0.26188 -0.26069 -0.25838 -0.23946 -0.22248 -0.14941 -0.10102 -0.04466 -0.03484 -0.00707 0.01490 0.02525 0.06100 0.06917 0.09711 0.10780 0.12219 0.12474 0.15634 0.16125 0.16854 0.18110 0.19175 0.20936 0.21957 0.23394 0.24992 0.25783 0.26801 0.27810 0.29145 0.30195 0.32655 0.33123 0.34875 0.35607 0.36315 0.38697 0.39662 0.40623 0.41941 0.43913 0.46864 0.49169 0.49878 0.50723 0.51930 0.52536 0.55835 0.56968 0.57214 0.57760 0.59437 0.63256 0.65245 0.67154 0.71192 0.71634 0.73002 0.74844 0.79019 0.82727 0.84376 0.85357 0.86212 0.91591 0.93012 0.95933 0.99749 1.03011 1.04257 1.05591 1.10444 1.14138 1.16921 1.32397 1.34472 1.39677 1.53415 1.64065 1.73276 5.05075 5.08116 5.19542 7.46887 22.27843 22.42114 22.48797 22.53117 22.60321 22.69843 31.33579 31.41935 41.44689 41.45050 41.55035 191.74529 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O N N C C C C C C H H H H H H 0.353451 -0.237283 -0.213590 -0.219897 0.079089 0.017439 -0.078516 -0.235622 -0.078173 -0.208736 -0.238757 -0.488059 0.289373 0.297119 0.258017 0.235606 0.232933 0.235605 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O N N C C C C C C 0.353451 -0.237283 -0.213590 -0.219897 0.079089 0.017439 -0.078516 0.053751 -0.078173 0.088383 0.019260 0.216085 0.00000 -2.79599370e+00 5.68274498e-01 3.79605914e-04 2.71621834e+02 2.91620213e-01 1.07369835e+02 -1.81271374e-03 3.07216397e-04 4.47824957e+01 -18.2643 -8.6416 -4.1825 -0.0019 -0.0017 0.0012 43.5768 73.4147 75.2781 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 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 43.5715 73.4142 75.2747 91.8672 138.3384 172.6337 179.4083 208.1240 267.7743 278.3747 322.7141 410.8586 456.9105 471.3105 502.0771 579.8087 613.7042 671.7260 696.7211 729.9200 764.3276 830.4576 902.8908 931.5013 941.8458 985.7853 1014.6597 1086.8010 1111.9787 1143.4083 1149.2315 1221.4892 1241.1750 1322.6316 1341.2999 1364.2048 1420.9610 1448.8350 1468.0329 1470.2037 1516.5884 1536.6636 2995.9797 3079.0131 3102.2599 3134.9737 3193.3490 3213.2766 4.1477 2.8901 5.5617 4.8214 1.7888 7.3304 3.9505 4.7375 8.7539 5.4382 5.9113 10.6252 9.2012 4.6913 5.2012 3.5692 9.4655 10.5058 6.1610 11.7653 6.2763 1.2913 4.6157 1.4236 1.4093 5.7227 2.3056 3.9648 1.2501 2.4184 1.4265 1.7814 3.6243 1.8740 7.5722 5.4027 1.1382 1.0517 6.2673 1.0944 5.3638 6.5822 1.0289 1.0899 1.1057 1.1036 1.0922 1.1002 0.0046 0.0092 0.0186 0.0240 0.0202 0.1287 0.0749 0.1209 0.3698 0.2483 0.3627 1.0568 1.1318 0.6140 0.7725 0.7070 2.1005 2.7929 1.7620 3.6932 2.1603 0.5247 2.2170 0.7278 0.7366 3.2765 1.3985 2.7591 0.9108 1.8629 1.1100 1.5660 3.2896 1.9315 8.0265 5.9240 1.3540 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