Gaussian 09 GINC-KIMIK2066 CBGUSER 000035596 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 138.0611 0 1 AuxInfo=1/0/N:10,8,9,7,5,4,6,2,3,1/CRV:2.3,3.3,4.3,7.2,8.1,9.1/rA:15OO1O1NNN2C3C3C3CHHHHH/rB:;;;;;s1s4s6;s2s4s5;s3s5s6;s1;s4;s5;s10;s10;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21644.inp" -scrdir="/scratch/" chk=000035596.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000035596 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 14 14 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 4 5 5 5 6 6 10 10 10 7 10 8 9 7 8 11 8 9 12 7 9 13 14 15 1.3522 1.4179 1.2299 1.2315 1.3715 1.3857 1.0152 1.3939 1.398 1.0158 1.292 1.3828 1.0943 1.0952 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 9 7 1 1 4 2 2 4 3 3 5 1 1 1 13 13 14 1 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 8 11 11 9 12 12 9 4 6 6 4 5 5 5 6 6 13 14 15 14 15 15 113.6585 121.1632 119.5098 119.3271 124.7134 117.6687 117.6178 118.238 113.6926 121.1895 125.1179 123.531 123.3547 113.1143 120.3023 122.0445 117.6531 107.8105 111.2431 111.2409 107.5921 107.5819 111.172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 7 7 7 8 8 11 11 7 7 11 11 9 9 12 12 8 8 12 12 9 9 7 7 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 10 10 10 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 7 7 9 9 4 6 13 14 15 1 6 1 6 2 5 2 5 2 4 2 4 3 6 3 6 1 4 3 5 179.982 0.0125 -179.9993 62.2591 -62.2713 -179.9688 -0.0007 0.0167 179.9848 179.9709 0.001 -0.0146 -179.9845 -179.9658 0.0041 0.0151 179.985 179.9469 -0.0094 -0.0339 -179.9903 179.9612 -0.0047 -179.9463 0.0092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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 15 15 15 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= 2485 NPrTT= 13105 LenC2= 2370 LenP2D= 8778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 4.44D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01456 0.01743 0.01768 0.01811 0.01833 0.01934 0.01981 0.02325 0.02373 0.02575 0.10045 0.10860 0.12465 0.16000 0.16000 0.16066 0.16148 0.22763 0.23583 0.23731 0.25000 0.25047 0.25390 0.27500 0.34128 0.34213 0.34373 0.37708 0.43325 0.44932 0.45143 0.45166 0.46657 0.48548 0.50153 0.58058 0.69832 0.90531 0.91190 RFO step: Lambda=-2.57388638D-05 EMin= 1.45555903D-02 1 2 3 0.00210235 0.00000867 0.00000000 0.00000950 0.00000678 0.00000678 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 2.58365 2.80164 2.36904 2.36446 2.63008 2.67771 1.93238 2.65056 2.72071 1.93520 2.48550 2.67392 2.07580 2.08250 2.08250 2.03050 2.11679 2.10637 2.06002 2.21673 2.03089 2.03556 2.07176 1.95075 2.14131 2.19112 2.14721 2.18034 1.95564 2.09571 2.17315 2.01432 1.82088 1.91964 1.91964 1.94873 1.94873 1.90497 -3.14156 -0.00001 3.14154 1.04927 -1.04937 3.14138 -0.00017 0.00002 -3.14153 -3.14101 0.00001 0.00035 3.14137 -3.14138 0.00080 0.00001 -3.14099 -3.14028 -0.00137 0.00151 3.14042 3.14120 -0.00044 3.13987 0.00110 0.00051 0.00201 -0.00077 -0.00092 -0.00112 0.00002 -0.00012 -0.00078 0.00010 -0.00031 0.00082 -0.00092 -0.00009 -0.00024 -0.00024 0.00027 0.00024 -0.00012 -0.00012 -0.00014 0.00034 -0.00021 0.00033 0.00007 0.00045 -0.00052 -0.00039 0.00024 0.00015 -0.00005 0.00011 -0.00006 -0.00035 -0.00014 -0.00014 0.00015 0.00015 0.00028 0.00000 0.00000 0.00000 0.00009 -0.00008 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00004 0.00000 -0.00003 -0.00009 0.00007 -0.00009 0.00007 0.00003 0.00003 0.00011 -0.00007 -0.00001 0.00603 -0.00013 -0.00125 -0.00053 0.00079 -0.00030 -0.00212 0.00135 0.00004 0.00033 -0.00033 -0.00101 -0.00059 -0.00059 -0.00331 -0.00005 0.00006 -0.00001 -0.00041 0.00114 -0.00073 -0.00088 0.00147 -0.00184 0.00037 -0.00064 0.00038 0.00026 -0.00115 0.00044 0.00070 -0.00088 -0.00221 -0.00221 0.00285 0.00286 -0.00052 0.00001 -0.00001 0.00000 -0.00175 0.00175 -0.00009 -0.00007 0.00003 0.00004 0.00027 0.00002 0.00016 -0.00009 0.00000 0.00026 0.00000 0.00026 0.00065 -0.00046 0.00064 -0.00046 -0.00013 -0.00014 -0.00079 0.00037 0.00067 0.00329 -0.00055 -0.00038 -0.00210 0.00012 -0.00001 -0.00103 0.00046 -0.00064 0.00136 -0.00175 0.00017 -0.00034 -0.00033 0.00106 0.00093 -0.00016 -0.00077 -0.00027 0.00169 -0.00142 0.00170 -0.00078 0.00265 -0.00187 -0.00163 0.00145 0.00018 0.00019 0.00051 -0.00067 -0.00373 -0.00060 -0.00062 0.00080 0.00080 0.00301 -0.00012 0.00001 0.00006 0.00153 -0.00142 0.00085 0.00071 -0.00027 -0.00041 -0.00251 -0.00025 -0.00142 0.00084 -0.00061 -0.00292 -0.00033 -0.00263 -0.00667 0.00537 -0.00696 0.00508 0.00173 0.00188 0.00815 -0.00450 0.00066 0.00932 -0.00069 -0.00163 -0.00263 0.00091 -0.00031 -0.00315 0.00181 -0.00060 0.00170 -0.00208 -0.00084 -0.00093 -0.00092 -0.00224 0.00088 -0.00010 -0.00078 -0.00068 0.00283 -0.00214 0.00083 0.00069 0.00081 -0.00150 -0.00227 0.00183 0.00045 -0.00098 0.00093 0.00002 -0.00462 -0.00283 -0.00284 0.00364 0.00365 0.00247 -0.00012 0.00000 0.00006 -0.00020 0.00032 0.00076 0.00064 -0.00024 -0.00037 -0.00224 -0.00023 -0.00126 0.00075 -0.00061 -0.00266 -0.00032 -0.00237 -0.00603 0.00491 -0.00631 0.00462 0.00160 0.00174 0.00736 -0.00413 2.58430 2.81096 2.36835 2.36283 2.62745 2.67862 1.93207 2.64741 2.72252 1.93461 2.48720 2.67184 2.07496 2.08157 2.08157 2.02826 2.11767 2.10627 2.05924 2.21605 2.03371 2.03342 2.07259 1.95144 2.14212 2.18962 2.14493 2.18217 1.95608 2.09473 2.17408 2.01435 1.81626 1.91680 1.91679 1.95237 1.95238 1.90744 3.14150 -0.00001 -3.14159 1.04906 -1.04905 -3.14104 0.00046 -0.00022 3.14129 3.13994 -0.00022 -0.00091 -3.14106 3.14120 -0.00187 -0.00031 3.13982 3.13688 0.00354 -0.00480 -3.13814 -3.14038 0.00131 -3.13595 -0.00303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002010 0.000415 0.007473 0.002104 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.113821e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 4 4 4 5 5 5 6 6 10 10 10 7 10 8 9 7 8 11 8 9 12 7 9 13 14 15 1.3672 1.4826 1.2536 1.2512 1.3918 1.417 1.0226 1.4026 1.4397 1.0241 1.3153 1.415 1.0985 1.102 1.102 -DE/DX = 0.0005|-DE/DX = 0.002|-DE/DX = -0.0008|-DE/DX = -0.0009|-DE/DX = -0.0011|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0008|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 7 7 7 8 8 8 9 7 1 1 4 2 2 4 3 3 5 1 1 1 13 13 14 1 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 8 11 11 9 12 12 9 4 6 6 4 5 5 5 6 6 13 14 15 14 15 15 116.3393 121.2833 120.686 118.0307 127.0095 116.3613 116.6292 118.7033 111.7699 122.6883 125.5419 123.026 124.9243 112.0497 120.0752 124.5124 115.4122 104.329 109.987 109.9872 111.6538 111.654 109.1469 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 10 10 7 7 7 8 8 11 11 7 7 11 11 9 9 12 12 8 8 12 12 9 9 7 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 10 10 10 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 7 7 9 4 6 13 14 15 1 6 1 6 2 5 2 5 2 4 2 4 3 6 3 6 1 4 3 180.0017 -0.0006 -180.0032 60.1185 -60.1246 -180.0121 -0.0098 0.0013 180.0036 180.0333 0.0005 0.0203 -180.0125 180.0122 0.0457 0.0008 180.0343 180.0753 -0.0787 0.0867 -180.0673 -180.0224 -0.0249 -180.0986 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.0611 AuxInfo=1/0/N:10,8,9,7,5,4,6,2,3,1/CRV:2.3,3.3,4.3,7.2,8.1,9.1/rA:15OO1O1NNN2C3C3C3CHHHHH/rB:;;;;;s1s4s6;s2s4s5;s3s5s6;s1;s4;s5;s10;s10;s10;/rC:;;;;;;;;;;;;;;; 0.000000 4.585812 0.000000 4.588350 4.593025 0.000000 2.280255 2.305593 3.967967 0.000000 3.993407 2.311091 2.282156 2.319426 0.000000 2.303692 4.064633 2.288169 2.364074 2.379282 0.000000 1.352150 3.540381 3.430844 1.371467 2.644828 1.292001 0.000000 3.577992 1.229943 3.576850 1.385683 1.393944 2.834697 2.401643 0.000000 3.555885 3.599026 1.231473 2.736908 1.397998 1.382807 2.296088 2.473252 0.000000 1.417858 5.829563 4.736277 3.554944 4.806966 2.597416 2.318896 4.719264 3.979984 0.000000 2.440764 2.566153 4.982021 1.015187 3.256065 3.256033 2.069575 2.080561 3.750642 3.849011 0.000000 5.009134 2.545074 2.495572 3.245397 1.015754 3.289147 3.660039 2.071186 2.074300 5.791340 4.111513 0.000000 2.038874 6.623857 5.829214 4.318342 5.820686 3.679735 3.235418 5.588657 5.062113 1.094316 4.395465 6.819842 0.000000 2.082077 6.084496 4.497719 3.912085 4.847202 2.594452 2.637363 4.937696 3.891404 1.095199 4.326458 5.781589 1.766762 0.000000 2.082121 6.083975 4.496962 3.911970 4.846819 2.594448 2.637465 4.937382 3.891071 1.095290 4.326325 5.781056 1.766721 1.807100 0.000000 2.0147274 1.1943705 0.7535262 -14.02172 -10.07553 -10.07416 -10.04762 -9.96532 -1.06933 -1.02803 -0.99503 -0.94370 -0.88085 -0.86848 -0.71454 -0.64369 -0.62755 -0.58886 -0.56961 -0.52127 -0.48788 -0.48498 -0.44405 -0.42439 -0.39806 -0.39333 -0.37763 -0.37535 -0.33692 -0.28878 -0.26766 -0.26605 -0.26478 -0.25657 -0.22854 -0.07995 -0.05232 0.03152 0.04301 0.04905 0.06694 0.08650 0.11850 0.14272 0.14705 0.16809 0.16907 0.17754 0.17895 0.18331 0.21188 0.22433 0.25549 0.27581 0.28536 0.30039 0.30725 0.30931 0.31266 0.32728 0.35095 0.39341 0.44019 0.47447 0.49560 0.51370 0.51733 0.52367 0.55468 0.56107 0.63398 0.63807 0.67461 0.68747 0.70845 0.72631 0.73599 0.75826 0.77355 0.78119 0.80108 0.80592 0.84836 0.87257 0.89341 0.93090 0.95716 1.02951 1.05495 1.05568 1.14814 1.18544 1.26978 1.35612 1.38452 1.60057 1.63859 1.70351 22.30964 22.37490 22.39785 22.50412 31.39207 31.43210 31.49438 41.48363 41.50502 41.52919 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 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 -18.84875 -18.77341 -18.75200 -14.09047 -14.06837 -14.02172 -10.07553 -10.07416 -10.04762 -9.96532 -1.06933 -1.02803 -0.99503 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13224 0.85944 0.94673 0.85733 0.98392 1.19996 1.28857 0.12736 0.36494 0.45817 1.13248 0.85922 0.97478 0.83716 1.14046 1.20748 1.05070 0.28967 0.35059 0.37316 1.13249 0.85920 0.97650 0.83332 1.32189 1.05661 1.01501 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0 0 0 0 0 0 0 0 0 0 0 138.0611 AuxInfo=1/0/N:10,8,9,7,5,4,6,2,3,1/CRV:2.3,3.3,4.3,7.2,8.1,9.1/rA:15OO1O1NNN2C3C3C3CHHHHH/rB:;;;;;s1s4s6;s2s4s5;s3s5s6;s1;s4;s5;s10;s10;s10;/rC:;;;;;;;;;;;;;;; 0.000000 4.632340 0.000000 4.708195 4.689496 0.000000 2.284241 2.348573 4.055509 0.000000 4.028734 2.356324 2.333221 2.338250 0.000000 2.354048 4.149058 2.360917 2.407320 2.413181 0.000000 1.367206 3.604017 3.516533 1.391778 2.668541 1.315271 0.000000 3.618709 1.253642 3.650571 1.416983 1.402614 2.895561 2.448064 0.000000 3.631960 3.696444 1.251220 2.805989 1.439738 1.414977 2.349416 2.543878 0.000000 1.482563 5.978499 4.969666 3.650768 4.959032 2.744303 2.421966 4.864798 4.159220 0.000000 2.451965 2.585061 5.077791 1.022573 3.275343 3.312660 2.106017 2.101277 3.827768 3.931563 0.000000 5.052771 2.577393 2.531308 3.268892 1.024065 3.330351 3.692183 2.071621 2.107899 5.956527 4.131167 0.000000 2.052003 6.682555 6.065496 4.335557 5.922911 3.809762 3.288854 5.659606 5.222112 1.098467 4.383661 6.936723 0.000000 2.128218 6.234693 4.717412 4.001443 4.992702 2.716882 2.718428 5.078316 4.053154 1.102012 4.407624 5.942800 1.820555 0.000000 2.128218 6.235003 4.717990 4.001488 4.992947 2.716974 2.718472 5.078466 4.053030 1.102009 4.407662 5.943245 1.820555 1.795967 0.000000 1.9179883 1.1412499 0.7188145 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= 108 108 108 108 108 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 2485 NPrTT= 13105 LenC2= 2361 LenP2D= 8696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 4.91D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 107 107 107 107 107 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -544.419049049369 -544.373665080489 0.045383968881 -544.462652257191 -0.088987176702 -544.115692533279 0.346959723912 -544.718457026270 -0.602764492991 -544.722199413398 -0.003742387128 -544.729183106162 -0.006983692764 -544.730010667528 -0.000827561365 -544.730050950695 -0.000040283167 -544.730056451974 -0.000005501279 -544.730100286827 -0.000043834852 -544.730099785086 0.000000501741 -544.730100466044 -0.000000680958 -544.730100477266 -0.000000011223 -544.730100491836 -0.000000014570 -544.730100494341 -0.000000002505 -544.730100494377 -0.000000000036 -544.730100494381 -0.000000000004 -544.730100494377 0.000000000004 -544.730100494 19 5.432464065756e+02 -2.345187904585e+03 7.226708038154e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19637621. IVT= 56200 IEndB= 56200 NGot= 402653184 MDV= 383958420 LenX= 383958420 LenY= 383945879 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19530387e+00 -1.13765219e+00 5.76240373e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 7 7 7 6 6 6 6 1 1 1 1 1 -0.014273061 -0.027445724 0.000023672 -0.027324149 -0.025241206 0.000009079 -0.010158382 0.037115560 0.000018803 0.013554129 -0.012045766 0.000027222 -0.002611402 -0.012677173 0.000045801 0.010507049 0.009085163 0.000043792 0.003951338 -0.008504263 -0.000040623 -0.004871585 0.015443598 -0.000044324 0.003575551 0.009998626 -0.000071576 0.039301537 0.014594067 -0.000066607 -0.001809121 -0.006639806 -0.000001539 -0.005485818 0.001311819 -0.000003134 0.001039591 -0.008042599 0.000007037 -0.002693459 0.006537402 0.000913390 -0.002702218 0.006510302 -0.000860990 0.039301537 0.012452127 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -544.740572689043 -544.740717201985 -0.000144512943 -544.740679751158 0.000037450828 -544.740730560299 -0.000050809141 -544.740732168001 -0.000001607702 -544.740777514545 -0.000045346544 -544.740777335992 0.000000178553 -544.740777603426 -0.000000267435 -544.740777620671 -0.000000017245 -544.740777629883 -0.000000009211 -544.740777631028 -0.000000001146 -544.740777631068 -0.000000000039 -544.740777631069 -0.000000000001 -544.740777631074 -0.000000000005 -544.740777631 14 5.425083355839e+02 -2.322848884628e+03 7.120592800356e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19636179. IVT= 56200 IEndB= 56200 NGot= 402653184 MDV= 383958420 LenX= 383958420 LenY= 383945879 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= 6105 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 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 -18.848403 -18.775840 -18.762501 -14.089463 -14.070649 -14.027587 -10.079278 -10.075903 -10.056486 -9.975118 -1.047846 -1.010530 -0.983578 -0.928742 -0.869925 -0.857343 -0.704839 -0.638000 -0.622801 -0.578525 -0.557402 -0.512658 -0.474999 -0.473567 -0.433279 -0.421759 -0.398174 -0.384752 -0.381934 -0.374955 -0.342572 -0.286669 -0.266950 -0.265339 -0.264467 -0.257009 -0.234671 -0.085571 -0.059992 0.009488 0.035955 0.039066 0.062793 0.078300 0.104126 0.123836 0.135532 0.152874 0.153416 0.168123 0.176741 0.187787 0.207584 0.225861 0.242718 0.264365 0.276000 0.283969 0.299368 0.304207 0.314587 0.324255 0.329603 0.371395 0.419369 0.448019 0.482181 0.495017 0.502115 0.522199 0.549932 0.554828 0.631189 0.644486 0.664956 0.683027 0.707518 0.712357 0.726537 0.753946 0.766922 0.772203 0.794605 0.803255 0.840397 0.869586 0.880024 0.935760 0.947657 1.035019 1.038319 1.063241 1.125429 1.186562 1.258748 1.358599 1.382029 1.605958 1.633899 1.682410 22.286509 22.361479 22.380188 22.486676 31.389514 31.427923 31.486038 41.476557 41.502655 41.517596 29.116115 29.117586 29.117318 22.043589 22.044095 22.044772 15.958300 15.959375 15.959417 15.958356 2.367540 2.371942 2.538517 2.346767 2.191717 2.239279 1.753519 1.980987 1.868569 1.618320 1.672480 1.837331 1.772084 1.293093 1.319821 1.515129 2.528299 1.570377 2.404980 1.390312 2.100506 2.149240 2.082273 2.142389 2.313135 2.087099 2.479541 2.225577 2.339155 2.194593 2.525596 1.436211 1.644448 1.521636 2.207264 2.667495 2.552295 1.941920 1.051224 1.517677 1.459988 1.111195 1.328313 1.198414 1.471403 2.276188 1.648546 2.162213 1.894816 1.285568 1.254166 2.378837 1.341842 2.938028 2.660611 3.577778 3.792741 2.058004 3.240867 2.126483 2.079103 2.161039 2.384123 2.266590 2.582679 2.761124 2.408974 2.483100 2.580077 2.553837 2.665274 2.687517 3.000111 3.012066 2.881617 2.604181 2.689942 2.673846 2.880460 2.500349 2.951355 2.638316 2.651865 2.896136 3.362851 3.937998 3.891207 5.116320 5.117098 5.319134 57.393625 57.398619 57.398176 57.391002 80.076008 80.076882 80.072518 105.844756 105.846709 105.846108 5.425083355839D+02 PT234.700S Fri May 5 12:48:55 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N N N C C C C H H H H H -0.218667 -0.215691 -0.201285 -0.376844 -0.411732 -0.036739 0.231214 0.195886 0.059878 -0.522350 0.373966 0.377242 0.239208 0.252968 0.252944 0.00000 -14.02759 -10.07928 -10.07590 -10.05649 -9.97512 -1.04785 -1.01053 -0.98358 -0.92874 -0.86992 -0.85734 -0.70484 -0.63800 -0.62280 -0.57852 -0.55740 -0.51266 -0.47500 -0.47357 -0.43328 -0.42176 -0.39817 -0.38475 -0.38193 -0.37495 -0.34257 -0.28667 -0.26695 -0.26534 -0.26447 -0.25701 -0.23467 -0.08557 -0.05999 0.00949 0.03596 0.03907 0.06279 0.07830 0.10413 0.12384 0.13553 0.15287 0.15342 0.16812 0.17674 0.18779 0.20758 0.22586 0.24272 0.26436 0.27600 0.28397 0.29937 0.30421 0.31459 0.32426 0.32960 0.37140 0.41937 0.44802 0.48218 0.49502 0.50212 0.52220 0.54993 0.55483 0.63119 0.64449 0.66496 0.68303 0.70752 0.71236 0.72654 0.75395 0.76692 0.77220 0.79461 0.80326 0.84040 0.86959 0.88002 0.93576 0.94766 1.03502 1.03832 1.06324 1.12543 1.18656 1.25875 1.35860 1.38203 1.60596 1.63390 1.68241 22.28651 22.36148 22.38019 22.48668 31.38951 31.42792 31.48604 41.47656 41.50265 41.51760 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 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 -18.84840 -18.77584 -18.76250 -14.08946 -14.07065 -14.02759 -10.07928 -10.07590 -10.05649 -9.97512 -1.04785 -1.01053 -0.98358 -0.92874 -0.86992 -0.85734 -0.70484 -0.63800 -0.62280 -0.57852 -0.55740 -0.51266 -0.47500 -0.47357 -0.43328 -0.42176 -0.39817 -0.38475 -0.38193 -0.37495 -0.34257 -0.28667 -0.26695 -0.26534 -0.26447 -0.25701 -0.23467 -0.08557 -0.05999 0.00949 0.03596 0.03907 0.06279 0.07830 0.10413 0.12384 0.13553 0.15287 0.15342 0.16812 0.17674 0.18779 0.20758 0.22586 0.24272 0.26436 0.27600 0.28397 0.29937 0.30421 0.31459 0.32426 0.32960 0.37140 0.41937 0.44802 0.48218 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105 106 107 108 109 110 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13233 0.85937 0.94941 0.87807 0.96670 1.18564 1.28305 0.14896 0.38358 0.46717 1.13254 0.85916 0.97792 0.84898 1.13738 1.18463 1.05381 0.30428 0.34807 0.38168 1.13255 0.85914 0.98017 0.84550 1.30592 1.04680 1.01874 0.42739 0.22102 0.36722 1.15911 0.83116 0.83012 0.70441 0.96562 0.99885 1.17452 0.06542 0.20099 0.46152 1.15919 0.83112 0.83375 0.71035 0.99852 0.96109 1.15854 0.22603 0.07019 0.47219 1.15965 0.83044 0.87986 0.71379 1.04621 0.97801 0.94604 0.17355 0.00276 0.33075 1.17441 0.81444 0.79194 0.17368 0.81426 0.89938 0.80476 0.01355 0.09401 0.17261 1.17446 0.81445 0.79309 0.12054 0.85318 0.86414 0.78427 0.10117 0.12439 0.15390 1.17451 0.81440 0.79526 0.19645 0.84748 0.86746 0.77463 0.20225 0.06463 0.16881 1.17438 0.81429 0.75524 0.67956 0.74840 0.88395 0.99199 0.10247 0.13620 0.20401 0.47809 0.15017 0.48070 0.14684 0.51219 0.24981 0.50839 0.23575 0.50839 0.23577 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N N N C C C C H H H H H -0.254273 -0.228452 -0.204442 -0.391726 -0.420968 -0.061055 0.246959 0.216406 0.094134 -0.490478 0.371734 0.372462 0.238004 0.255855 0.255840 0.00000 1.37692846e+00 -1.06892369e+00 -9.82040547e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4998 -2.7169 -0.0025 4.4306 -51.0079 -70.7323 -56.2977 -5.9453 0.0017 -0.0021 8.3381 -11.3863 3.0483 -5.9453 0.0017 -0.0021 44.7408 -44.9875 0.0273 13.8018 25.2910 0.0088 -1.8524 0.8226 -0.0053 -0.0028 -978.2868 -730.7978 -56.8882 -72.7028 0.0344 5.7031 -0.0221 0.0465 -0.0057 -344.5186 -196.0280 -115.6130 0.0132 0.0332 4.6664 0 -544.7407776 5.32E-9 7.229E-4 6.1991611,-8.4654646,2.2663035,-4.4201539,0.0012713,-0.0015874 C01[X(C4H5N3O3)] 1.3769285 -1.0689237 -0.000982 @ -0.001172131 -0.001477536 0.000016350 0.000759852 0.000291263 -0.000020981 0.000123407 -0.000909539 -0.000145621 0.000615579 0.000812509 -0.000021129 -0.000523823 -0.001032574 -0.000108415 -0.001524656 0.000942773 -0.000117347 -0.000422981 -0.001504573 -0.000024182 -0.000679240 0.000582119 0.000056569 0.000852350 0.000817595 0.000375864 0.002007515 0.001885347 0.000001582 -0.000023348 0.000120298 -0.000001577 0.000389994 0.000156490 -0.000008956 -0.000220715 -0.000134309 -0.000000115 -0.000090217 -0.000275816 -0.000100600 -0.000091585 -0.000274049 0.000098559 138.0611 AuxInfo=1/0/N:10,8,9,7,5,4,6,2,3,1/CRV:2.3,3.3,4.3,7.2,8.1,9.1/rA:15OO1O1NNN2C3C3C3CHHHHH/rB:;;;;;s1s4s6;s2s4s5;s3s5s6;s1;s4;s5;s10;s10;s10;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000035596 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H5N3O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 138.0611 0 1 AuxInfo=1/0/N:10,8,9,7,5,4,6,2,3,1/CRV:2.3,3.3,4.3,7.2,8.1,9.1/rA:15OO1O1NNN2C3C3C3CHHHHH/rB:;;;;;s1s4s6;s2s4s5;s3s5s6;s1;s4;s5;s10;s10;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3160.inp" -scrdir="/scratch/" chk=000035596-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 000035596 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 14 14 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.002012 0.000727 0.006091 0.002181 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.386656e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 523.5404641317 110 260 110 37 37 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.0611 AuxInfo=1/0/N:10,8,9,7,5,4,6,2,3,1/CRV:2.3,3.3,4.3,7.2,8.1,9.1/rA:15OO1O1NNN2C3C3C3CHHHHH/rB:;;;;;s1s4s6;s2s4s5;s3s5s6;s1;s4;s5;s10;s10;s10;/rC:;;;;;;;;;;;;;;; 0.000000 4.632340 0.000000 4.708196 4.689497 0.000000 2.284240 2.348573 4.055509 0.000000 4.028735 2.356325 2.333221 2.338250 0.000000 2.354049 4.149059 2.360917 2.407320 2.413181 0.000000 1.367207 3.604018 3.516533 1.391778 2.668541 1.315271 0.000000 3.618709 1.253643 3.650571 1.416983 1.402614 2.895561 2.448064 0.000000 3.631961 3.696444 1.251220 2.805989 1.439738 1.414977 2.349416 2.543877 0.000000 1.482563 5.978500 4.969666 3.650767 4.959032 2.744303 2.421966 4.864797 4.159220 0.000000 2.451964 2.585062 5.077791 1.022572 3.275343 3.312660 2.106017 2.101277 3.827768 3.931562 0.000000 5.052771 2.577393 2.531308 3.268892 1.024065 3.330351 3.692184 2.071621 2.107900 5.956527 4.131167 0.000000 2.052003 6.682555 6.065496 4.335557 5.922911 3.809762 3.288854 5.659606 5.222113 1.098467 4.383660 6.936724 0.000000 2.128219 6.234694 4.717413 4.001443 4.992702 2.716882 2.718428 5.078316 4.053154 1.102012 4.407624 5.942801 1.820555 0.000000 2.128218 6.235004 4.717990 4.001488 4.992947 2.716974 2.718472 5.078466 4.053031 1.102009 4.407661 5.943246 1.820555 1.795968 0.000000 C4H5N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.0611 AuxInfo=1/0/N:10,8,9,7,5,4,6,2,3,1/CRV:2.3,3.3,4.3,7.2,8.1,9.1/rA:15OO1O1NNN2C3C3C3CHHHHH/rB:;;;;;s1s4s6;s2s4s5;s3s5s6;s1;s4;s5;s10;s10;s10;/rC:;;;;;;;;;;;;;;; 1.9179881 1.1412499 0.7188145 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= 2485 NPrTT= 13105 LenC2= 2361 LenP2D= 8696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 4.91D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 107 107 107 107 107 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -544.432186138721 -544.462857435299 -0.030671296579 -544.632604466968 -0.169747031669 -543.799667190178 0.832937276790 -544.664414390675 -0.864747200498 -544.733836434132 -0.069422043457 -544.740576544116 -0.006740109985 -544.740664102410 -0.000087558294 -544.740720893193 -0.000056790783 -544.740737266815 -0.000016373621 -544.740741197055 -0.000003930241 -544.740778699584 -0.000037502529 -544.740778619128 0.000000080456 -544.740778760551 -0.000000141423 -544.740778772115 -0.000000011564 -544.740778777948 -0.000000005834 -544.740778778710 -0.000000000762 -544.740778778729 -0.000000000019 -544.740778778731 -0.000000000001 -544.740778779 19 5.425082927571e+02 -2.322848714286e+03 7.120591786181e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19636359. IVT= 56380 IEndB= 56380 NGot= 939524096 MDV= 920829152 LenX= 920829152 LenY= 920816611 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= 6105 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19626403. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.63D-15 2.08D-09 XBig12= 2.13D+02 1.02D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.63D-15 2.08D-09 XBig12= 1.03D+02 1.98D+00. 45 vectors produced by pass 2 Test12= 5.63D-15 2.08D-09 XBig12= 5.45D-01 1.38D-01. 45 vectors produced by pass 3 Test12= 5.63D-15 2.08D-09 XBig12= 4.41D-04 3.90D-03. 38 vectors produced by pass 4 Test12= 5.63D-15 2.08D-09 XBig12= 1.54D-07 5.56D-05. 8 vectors produced by pass 5 Test12= 5.63D-15 2.08D-09 XBig12= 1.13D-11 5.13D-07. 2 vectors produced by pass 6 Test12= 5.63D-15 2.08D-09 XBig12= 2.50D-15 6.64D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 228 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.071 0.046 89.780 -0.009 -0.004 35.936 160.677 0.665 211.024 -0.029 -0.031 52.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT317.500S Fri May 5 12:50:23 2017 -18.84840 -18.77585 -18.76250 -14.08946 -14.07065 -14.02759 -10.07928 -10.07591 -10.05649 -9.97512 -1.04784 -1.01053 -0.98358 -0.92874 -0.86993 -0.85734 -0.70484 -0.63800 -0.62280 -0.57853 -0.55740 -0.51266 -0.47500 -0.47357 -0.43328 -0.42176 -0.39818 -0.38475 -0.38194 -0.37496 -0.34257 -0.28667 -0.26695 -0.26534 -0.26447 -0.25701 -0.23467 -0.08557 -0.05999 0.00949 0.03595 0.03906 0.06279 0.07830 0.10412 0.12383 0.13553 0.15287 0.15342 0.16812 0.17673 0.18775 0.20754 0.22584 0.24271 0.26436 0.27599 0.28396 0.29936 0.30421 0.31459 0.32425 0.32962 0.37139 0.41937 0.44802 0.48218 0.49502 0.50211 0.52220 0.54993 0.55483 0.63119 0.64448 0.66496 0.68303 0.70752 0.71234 0.72653 0.75394 0.76692 0.77221 0.79460 0.80326 0.84039 0.86959 0.88003 0.93574 0.94765 1.03502 1.03832 1.06324 1.12543 1.18656 1.25873 1.35858 1.38204 1.60597 1.63391 1.68241 22.28651 22.36148 22.38019 22.48668 31.38951 31.42792 31.48604 41.47656 41.50265 41.51759 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N N N C C C C H H H H H -0.254272 -0.228452 -0.204445 -0.391660 -0.420957 -0.061006 0.246899 0.216368 0.094120 -0.490482 0.371723 0.372466 0.238003 0.255856 0.255841 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O N N N C C C C -0.254272 -0.228452 -0.204445 -0.019937 -0.048491 -0.061006 0.246899 0.216368 0.094120 0.259217 0.00000 -1.41003390e+00 -1.02479757e+00 9.81359420e-04 9.60712815e+01 4.58526422e-02 8.97801878e+01 -9.42882345e-03 -4.45164863e-03 3.59364932e+01 -9.0382 -7.1041 -0.0008 -0.0007 0.0004 6.2369 92.8509 113.3864 142.7406 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 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 92.8174 113.3790 142.7296 190.8674 192.3676 219.7592 350.4160 413.5531 496.6797 499.6655 608.2407 638.5262 646.7603 659.1512 713.2127 725.1467 771.7982 891.8900 910.2167 1000.8163 1035.2084 1123.6687 1134.0140 1179.0078 1244.8844 1315.1193 1365.1012 1418.7182 1449.2908 1453.6841 1467.1687 1592.1196 1664.1298 1691.7938 3015.6643 3122.6122 3160.2127 3540.1198 3555.8572 2.8275 1.1822 7.3416 3.7781 8.0920 6.1394 10.7649 6.2448 9.0136 7.5642 10.7742 1.2699 5.4385 3.2696 2.5928 4.9986 2.8157 8.3524 6.6823 3.8532 4.7036 1.2519 2.3538 2.6358 2.4937 6.6341 1.5383 1.3790 1.0480 1.8741 1.1605 6.9272 7.5856 7.2406 1.0291 1.1051 1.1060 1.0777 1.0787 0.0144 0.0090 0.0881 0.0811 0.1764 0.1747 0.7788 0.6293 1.3101 1.1127 2.3485 0.3051 1.3403 0.8370 0.7771 1.5486 0.9882 3.9146 3.2619 2.2740 2.9699 0.9313 1.7834 2.1587 2.2769 6.7603 1.6890 1.6354 1.2970 2.3334 1.4719 10.3456 12.3769 12.2102 5.5143 6.3487 6.5079 7.9579 8.0362 2.1328 0.1032 0.4753 6.8942 14.6469 3.2500 14.2963 0.5502 10.2662 20.5221 5.6518 85.1084 13.2491 27.7170 2.8895 23.2310 169.2055 23.0030 4.0341 2.9700 80.7976 0.1257 48.4650 19.8339 196.7286 195.5550 11.1316 88.9830 16.6358 158.2217 29.3129 712.7880 414.3797 556.6118 26.0002 16.8072 14.1195 64.7518 93.1164 8 8 8 7 7 7 6 6 6 6 1 1 1 1 1 0.00 0.00 -0.11 0.00 0.00 0.13 0.00 0.00 -0.07 0.00 0.00 -0.17 0.00 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 -0.11 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.24 0.00 0.00 -0.22 0.00 0.00 0.20 0.00 0.00 -0.04 0.01 0.37 0.50 -0.01 -0.37 0.50 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 -0.62 0.32 0.37 0.23 -0.32 -0.37 0.23 0.00 0.00 -0.08 0.00 0.00 0.23 0.00 0.00 0.34 0.00 0.00 0.13 0.00 0.00 -0.45 0.00 0.00 -0.20 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 0.12 0.00 0.00 0.40 0.00 0.00 -0.50 0.00 0.00 0.10 -0.07 0.11 0.20 0.07 -0.11 0.20 0.05 0.00 0.00 -0.09 -0.06 0.00 0.18 0.02 0.00 -0.04 0.10 0.01 0.03 0.00 0.00 0.02 0.13 -0.01 -0.01 0.13 0.00 -0.03 0.01 0.00 0.08 0.05 0.00 -0.18 -0.31 0.00 -0.10 0.11 0.01 0.04 -0.03 0.00 -0.01 -0.54 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