Gaussian 09 GINC-KIMIK2133 CBGUSER 000029128 EM64L-G09RevD.01 3-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 170.10449999999997 0 1 AuxInfo=1/0/N:11,12,9,10,6,7,8,13,3,4,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1/rA:20OO1NN2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3;s4s6;s3s4s5;s6;s7;s9;s10s11;s1s2s5;s3;s9;s10;s11;s12;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14474.inp" -scrdir="/scratch/" chk=000029128.chk nprocshared=8 mem=31GB #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 000029128 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 5 5 5 6 6 7 9 9 10 10 11 11 12 13 20 13 6 8 14 7 8 8 13 19 7 9 10 11 15 12 16 12 17 18 1.3629 0.9811 1.2229 1.3713 1.367 1.0112 1.376 1.3143 1.3706 1.3929 1.016 1.3922 1.3953 1.4051 1.3987 1.0841 1.4004 1.0852 1.3968 1.0873 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 8 7 8 8 13 3 3 7 4 4 6 3 3 4 6 6 11 7 7 12 9 9 12 10 10 11 1 1 2 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 20 8 14 14 8 13 19 19 7 9 9 6 10 10 4 5 5 11 15 15 12 16 16 12 17 17 11 18 18 2 5 5 111.7788 107.7801 125.774 126.4459 105.0415 127.0707 115.6178 117.3116 104.3902 132.2899 123.3199 110.8249 130.0053 119.1698 111.9633 120.3653 127.6713 116.7461 121.8644 121.3895 118.4933 121.05 120.4567 121.2524 119.3266 119.4209 121.0185 119.427 119.5546 121.0657 110.2421 128.6921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 8 8 14 14 6 6 14 14 8 8 7 7 13 13 19 19 8 8 19 19 3 3 9 9 3 3 7 7 4 4 6 6 6 6 15 15 7 7 16 16 9 9 17 17 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 6 6 6 6 8 8 8 8 7 7 8 8 8 8 8 8 13 13 13 13 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 5 7 9 7 9 4 5 4 5 6 10 3 5 3 4 3 4 1 2 1 2 4 10 4 10 11 15 11 15 12 16 12 16 12 17 12 17 11 18 11 18 10 18 10 18 -0.0257 -179.974 -0.0136 179.9833 179.983 -0.0201 0.014 179.9382 -179.9826 -0.0584 -0.0012 -179.9908 -0.0078 -179.9251 0.0033 179.9145 -179.9916 -0.0804 179.941 -0.0023 -0.0641 179.9925 0.0094 -179.9998 -179.9879 0.003 -179.9901 -0.0029 0.0063 179.9935 179.9855 -0.0173 -0.0034 179.9938 -0.0154 -179.9949 179.9973 0.0178 -0.0057 179.9976 179.9971 0.0004 0.0155 -179.9877 179.995 -0.0082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 120 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 3934 LenP2D= 13934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.53D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01786 0.01929 0.02049 0.02072 0.02076 0.02079 0.02096 0.02104 0.02116 0.02118 0.02126 0.02132 0.02139 0.02181 0.02215 0.02388 0.06581 0.11057 0.15166 0.16000 0.16000 0.16008 0.16044 0.16277 0.21397 0.22036 0.22623 0.22949 0.23904 0.24706 0.25177 0.25893 0.35115 0.35143 0.35353 0.35502 0.36246 0.38428 0.41148 0.41817 0.43127 0.45050 0.45450 0.45823 0.46049 0.46436 0.47847 0.48578 0.50489 0.51447 0.52234 0.58965 0.61315 0.90679 RFO step: Lambda=-2.15935596D-06. 1 2 3 0.00165737 0.00000288 0.00000000 0.00000206 0.00000079 0.00000079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.64223 1.87322 2.38550 2.65754 2.62919 1.93482 2.67825 2.53390 2.64932 2.60308 1.93165 2.72077 2.66112 2.66927 2.66976 2.06868 2.66661 2.06731 2.69329 2.07013 2.06994 1.90179 1.85631 2.27605 2.15083 1.81267 2.17254 2.02444 2.08621 1.83284 2.31284 2.13751 1.92590 2.26365 2.09364 1.99706 2.14101 2.14512 2.03633 2.13259 2.11426 2.05723 2.10083 2.12513 2.12153 2.08101 2.08064 2.12014 2.08493 2.07812 2.16340 1.91830 2.20148 0.00239 3.13858 0.00006 3.14158 -3.14143 0.00009 -0.00004 -3.14157 3.14146 -0.00007 0.00004 -3.14157 0.00000 3.14153 -0.00050 3.14116 3.14142 -0.00011 -3.13877 -0.00273 0.00248 3.13852 -0.00006 3.14155 -3.14159 0.00002 -3.14154 0.00005 -0.00004 3.14156 -3.14156 0.00001 0.00001 3.14158 0.00002 -3.14158 -3.14157 0.00001 -0.00003 3.14157 -3.14159 0.00001 0.00001 -3.14159 -3.14157 0.00001 -0.00013 -0.00004 0.00003 -0.00004 0.00017 -0.00009 -0.00006 -0.00010 -0.00037 -0.00005 0.00007 0.00011 0.00009 0.00002 -0.00003 0.00003 0.00001 0.00000 0.00005 0.00003 0.00003 0.00002 -0.00007 -0.00009 0.00016 -0.00010 -0.00047 0.00025 0.00022 -0.00005 0.00002 0.00004 0.00011 -0.00005 -0.00006 0.00011 -0.00027 0.00016 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00004 -0.00003 -0.00001 0.00027 -0.00001 -0.00026 -0.00016 0.00020 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00003 0.00001 0.00001 -0.00019 0.00018 -0.00017 0.00021 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00039 0.00006 -0.00006 0.00045 0.00059 -0.00025 0.00006 0.00007 -0.00047 0.00052 0.00002 0.00067 -0.00006 -0.00006 0.00012 0.00012 -0.00001 0.00007 0.00008 0.00007 0.00014 -0.00007 -0.00014 -0.00028 0.00042 0.00006 -0.00089 0.00102 -0.00013 -0.00009 0.00006 0.00003 0.00005 0.00014 -0.00019 0.00011 -0.00008 -0.00003 0.00001 -0.00001 -0.00001 0.00010 -0.00013 0.00002 -0.00005 0.00023 -0.00018 0.00009 0.00010 -0.00019 0.00086 -0.00073 -0.00013 -0.00213 0.00270 -0.00005 0.00001 -0.00019 -0.00013 0.00004 0.00000 0.00017 0.00013 -0.00002 -0.00001 -0.00001 0.00003 0.00041 0.00037 0.00011 0.00007 -0.00253 0.00244 -0.00222 0.00274 0.00005 0.00004 -0.00001 -0.00002 -0.00004 -0.00004 0.00003 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00058 -0.00013 -0.00008 -0.00054 -0.00022 0.00007 -0.00032 -0.00025 -0.00008 -0.00030 0.00006 -0.00050 0.00022 0.00010 -0.00018 -0.00006 0.00004 -0.00007 -0.00001 -0.00002 -0.00008 0.00059 0.00005 -0.00053 0.00049 -0.00027 -0.00016 -0.00019 0.00035 -0.00009 -0.00006 0.00015 0.00027 -0.00024 -0.00003 0.00005 -0.00057 0.00052 -0.00008 0.00005 0.00003 -0.00005 0.00018 -0.00013 -0.00002 -0.00023 0.00024 0.00003 -0.00023 0.00019 -0.00018 0.00062 -0.00043 -0.00031 0.00037 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00000 -0.00003 -0.00002 -0.00001 0.00002 0.00005 0.00008 0.00005 0.00004 0.00001 -0.00034 0.00036 -0.00031 0.00040 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00020 -0.00007 -0.00013 -0.00010 0.00037 -0.00018 -0.00026 -0.00017 -0.00055 0.00022 0.00009 0.00016 0.00017 0.00005 -0.00006 0.00006 0.00003 0.00001 0.00007 0.00006 0.00006 0.00052 -0.00009 -0.00081 0.00091 -0.00020 -0.00105 0.00083 0.00022 -0.00018 0.00000 0.00018 0.00032 -0.00010 -0.00022 0.00016 -0.00065 0.00049 -0.00007 0.00005 0.00003 0.00005 0.00005 -0.00010 -0.00006 0.00000 0.00006 0.00012 -0.00012 0.00000 0.00068 -0.00010 -0.00056 -0.00245 0.00307 -0.00005 0.00002 -0.00021 -0.00013 0.00003 -0.00003 0.00017 0.00011 -0.00004 -0.00002 0.00001 0.00007 0.00048 0.00041 0.00016 0.00009 -0.00287 0.00280 -0.00253 0.00314 0.00006 0.00004 0.00000 -0.00002 -0.00005 -0.00005 0.00004 0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 2.64204 1.87315 2.38537 2.65744 2.62956 1.93464 2.67799 2.53373 2.64876 2.60330 1.93174 2.72094 2.66129 2.66932 2.66970 2.06874 2.66664 2.06732 2.69336 2.07019 2.07000 1.90231 1.85621 2.27523 2.15174 1.81246 2.17149 2.02526 2.08643 1.83266 2.31284 2.13769 1.92622 2.26354 2.09342 1.99722 2.14036 2.14561 2.03626 2.13264 2.11429 2.05727 2.10088 2.12503 2.12147 2.08102 2.08070 2.12026 2.08480 2.07812 2.16407 1.91820 2.20092 -0.00005 -3.14153 0.00001 -3.14159 3.14155 -0.00004 -0.00001 3.14158 -3.14156 0.00003 0.00000 3.14159 0.00001 -3.14158 -0.00002 3.14157 3.14157 -0.00002 3.14154 0.00007 -0.00005 -3.14153 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000471 0.000106 0.007638 0.001658 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.610596e-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 1 1 2 3 3 3 4 4 5 5 5 6 6 7 9 9 10 10 11 11 12 13 20 13 6 8 14 7 8 8 13 19 7 9 10 11 15 12 16 12 17 18 1.3982 0.9913 1.2624 1.4063 1.3913 1.0239 1.4173 1.3409 1.402 1.3775 1.0222 1.4398 1.4082 1.4125 1.4128 1.0947 1.4111 1.094 1.4252 1.0955 1.0954 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-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 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 13 6 6 8 7 8 8 13 3 3 7 4 4 6 3 3 4 6 6 11 7 7 12 9 9 12 10 10 11 1 1 2 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 20 8 14 14 8 13 19 19 7 9 9 6 10 10 4 5 5 11 15 15 12 16 16 12 17 17 11 18 18 2 5 5 108.9643 106.3587 130.408 123.2334 103.8583 124.4775 115.9916 119.5309 105.014 132.5159 122.4701 110.3462 129.6974 119.9565 114.4228 122.6708 122.9064 116.6733 122.1886 121.1382 117.8703 120.3685 121.7612 121.5548 119.2333 119.2119 121.475 119.4574 119.0675 123.9535 109.9104 126.1353 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-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 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 20 20 8 8 14 14 6 6 14 14 8 8 7 7 13 13 19 19 8 8 19 19 3 3 9 9 3 3 7 7 4 4 6 6 6 6 15 15 7 7 16 16 9 9 17 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 13 13 6 6 6 6 8 8 8 8 7 7 8 8 8 8 8 8 13 13 13 13 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 5 7 9 7 9 4 5 4 5 6 10 3 5 3 4 3 4 1 2 1 2 4 10 4 10 11 15 11 15 12 16 12 16 12 17 12 17 11 18 11 18 10 18 10 0.1371 -180.1726 0.0035 -180.0008 180.0095 0.0052 -0.0024 180.0012 -180.0078 -0.0043 0.0023 180.0011 0.0001 -180.0035 -0.0289 179.9749 179.99 -0.0061 180.1616 -0.1565 0.142 -180.1761 -0.0037 179.9974 180.0001 0.0012 -179.9971 0.003 -0.002 -180.002 -179.998 0.0003 0.0007 179.9991 0.0011 -179.9992 -179.999 0.0007 -0.0017 179.9988 -180.0 0.0005 0.0008 180.0003 180.0011 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10449999999997 AuxInfo=1/0/N:11,12,9,10,6,7,8,13,3,4,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1/rA:20OO1NN2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3;s4s6;s3s4s5;s6;s7;s9;s10s11;s1s2s5;s3;s9;s10;s11;s12;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.252376 0.000000 4.231164 2.830344 0.000000 4.661768 4.300501 2.222607 0.000000 2.260778 2.359096 2.375198 2.409916 0.000000 5.546600 4.185696 1.371339 2.278981 3.512243 0.000000 5.721288 4.872849 2.183521 1.376012 3.481570 1.392206 0.000000 3.587098 2.986808 1.367003 1.314288 1.370613 2.212274 2.135282 0.000000 6.754895 5.116960 2.530279 3.608805 4.843220 1.395268 2.453384 3.589823 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13223 0.85954 0.94667 0.86452 0.99112 1.20624 1.29225 0.19942 0.41772 0.52027 1.13244 0.85928 0.96936 0.83886 1.29201 1.04878 1.07570 0.44957 0.20039 0.39632 1.15905 0.83112 0.83011 0.70965 0.99976 1.00639 1.15989 0.14070 0.16641 0.45330 1.15962 0.83045 0.87521 0.72589 0.90529 1.13910 0.92804 -0.10421 0.28521 0.30232 1.15901 0.83129 0.82445 0.68457 0.97073 1.00428 1.19581 0.09066 0.14240 0.45999 1.17424 0.81392 0.76397 0.26042 0.83506 0.96291 0.84501 -0.09628 -0.05148 0.20382 1.17424 0.81393 0.76364 0.34756 0.91238 0.89462 0.83816 -0.08167 0.07334 0.21904 1.17420 0.81431 0.77555 0.16542 0.86980 0.86198 0.87810 -0.05545 0.24556 0.17968 1.17430 0.81415 0.74630 0.51717 0.91301 0.93671 0.79981 0.04456 0.17477 0.25155 1.17435 0.81408 0.75275 0.53413 0.91179 0.95221 0.76395 0.02735 0.17014 0.23585 1.17437 0.81415 0.75507 0.50777 0.92568 0.93061 0.76903 0.05818 0.02824 0.24887 1.17437 0.81416 0.75363 0.50794 0.93947 0.91532 0.77414 0.13673 -0.03750 0.25437 1.17441 0.81434 0.79836 0.10465 0.83095 0.87360 0.80253 0.12192 0.12207 0.15219 0.48099 0.15841 0.51895 0.24271 0.51770 0.23299 0.51968 0.25108 0.51965 0.24912 0.48297 0.14694 0.47288 0.12223 2.2416 1.3201 0.0011 2.6014 -55.5304 -74.6676 -77.8072 -2.3117 0.0042 0.0084 13.8047 -5.3326 -8.4721 -2.3117 0.0042 0.0084 67.0122 4.7617 0.0010 -14.8891 2.6082 -0.0201 12.0031 -0.7344 0.0100 0.0040 -2287.9427 -520.0358 -78.1608 98.3085 0.0310 -34.7144 0.0314 -0.0196 -0.0136 -586.4864 -552.7788 -111.1433 0.0546 0.0307 6.0528 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:11,12,9,10,6,7,8,13,3,4,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1/rA:20OO1NN2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3;s4s6;s3s4s5;s6;s7;s9;s10s11;s1s2s5;s3;s9;s10;s11;s12;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.349499 0.000000 4.303497 2.766440 0.000000 4.671579 4.257059 2.297044 0.000000 2.272507 2.354111 2.450932 2.409563 0.000000 5.635738 4.162812 1.406310 2.345325 3.587670 0.000000 5.786963 4.859259 2.258252 1.417269 3.532892 1.439771 0.000000 3.620858 2.918698 1.391305 1.340884 1.401957 2.239552 2.171864 0.000000 6.878532 5.134421 2.576316 3.682816 4.942332 1.408205 2.496586 3.632144 0.000000 7.151009 6.264267 3.600620 2.561490 4.881497 2.469650 1.412517 3.560744 2.901329 0.000000 8.036752 6.458896 3.773880 4.215192 5.951515 2.401071 2.815764 4.564280 1.412777 2.474398 0.000000 8.152804 6.931484 4.165678 3.785621 5.926952 2.791108 2.418671 4.536818 2.476817 1.411108 1.425227 0.000000 1.398210 1.262355 2.932989 3.685460 1.377491 4.297523 4.614841 2.459550 5.499788 6.015981 6.694361 6.909127 0.000000 4.087690 2.107297 1.023865 3.255685 2.728500 2.211952 3.267740 2.132002 3.032688 4.574096 4.382626 4.996965 2.695462 0.000000 7.096271 5.095079 2.943795 4.540995 5.394680 2.196315 3.496553 4.220657 1.094696 3.996004 2.189466 3.471706 5.698082 3.032486 0.000000 7.541375 6.957786 4.437590 2.874584 5.284102 3.465323 2.180465 4.101103 3.995295 1.093976 3.473166 2.193894 6.537779 5.447997 5.089975 0.000000 9.011931 7.301763 4.713559 5.310052 6.983253 3.399858 3.910927 5.610832 2.169707 3.454832 1.095466 2.180656 7.646449 5.196753 2.513909 4.365350 0.000000 9.193285 8.024500 5.259509 4.710927 6.947426 3.886171 3.415159 5.572431 3.455933 2.170554 2.178997 1.095365 7.974311 6.090025 4.360213 2.525739 2.492032 0.000000 2.395526 3.246277 3.336617 2.586671 1.022185 4.298921 3.926373 2.065525 5.696921 5.147739 6.568006 6.341508 2.080956 3.730102 6.257757 5.344785 7.636072 7.294458 0.000000 0.991266 2.427879 4.853491 5.534539 3.127023 6.239285 6.557372 4.388612 7.388928 7.948625 8.626927 8.868007 1.959194 4.443323 7.473391 8.408639 9.551733 9.931170 3.373480 0.000000 2.7174319 0.4123848 0.3580490 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 3925 LenP2D= 13845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.07D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -622.718627333767 -622.635212565529 0.083414768238 -622.936533042359 -0.301320476830 -622.957817062002 -0.021284019643 -623.003483150996 -0.045666088994 -623.008792501872 -0.005309350876 -623.009579371365 -0.000786869492 -623.009611063293 -0.000031691928 -623.009625058927 -0.000013995634 -623.009592824972 0.000032233955 -623.009592701412 0.000000123560 -623.009592982039 -0.000000280627 -623.009592993205 -0.000000011166 -623.009592996814 -0.000000003608 -623.009592996959 -0.000000000145 -623.009592996963 -0.000000000005 -623.009592996971 -0.000000000008 -623.009592997 17 6.210987786127e+02 -2.938892352714e+03 9.530457083847e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109074. IVT= 82814 IEndB= 82814 NGot= 4160749568 MDV= 4106164735 LenX= 4106164735 LenY= 4106143558 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.81922255e-01 5.19355605e-01 4.49616833e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.017817905 -0.030239714 -0.000019064 -0.020811787 0.054972384 -0.000047849 0.012400569 0.032865842 0.000050751 0.012232107 -0.043202193 -0.000001774 0.027489141 -0.008289242 -0.000001254 -0.008671948 0.023711745 -0.000007357 -0.031924389 -0.022815698 0.000022187 0.002647683 0.018410358 -0.000110796 0.000259599 0.006932906 0.000022836 -0.003375307 -0.008218228 -0.000007885 -0.002844732 0.017552092 -0.000026570 -0.004489935 -0.015497373 0.000000023 -0.008025453 -0.036001905 0.000130061 0.009831898 0.005475100 -0.000003776 0.000903926 0.007457196 -0.000000544 0.000500626 -0.006483798 0.000001157 -0.004088532 0.004029539 0.000007296 -0.005227829 -0.001998916 -0.000001335 0.002879221 -0.005249526 0.000005129 0.002497239 0.006589432 -0.000011238 0.054972384 0.015123810 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -623.023296595679 -623.023338026561 -0.000041430882 -623.023337097813 0.000000928748 -623.023338336967 -0.000001239154 -623.023338342925 -0.000000005958 -623.023338359722 -0.000000016797 -623.023338360181 -0.000000000459 -623.023338360209 -0.000000000028 -623.023338360217 -0.000000000008 -623.023338360225 -0.000000000007 -623.023338360 10 6.202120884138e+02 -2.918329406448e+03 9.433585196345e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109074. IVT= 82814 IEndB= 82814 NGot= 4160749568 MDV= 4106164735 LenX= 4106164735 LenY= 4106143558 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= 10440 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 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 -18.833073 -18.782814 -14.077735 -14.056613 -13.996121 -10.086351 -10.017223 -9.949282 -9.932627 -9.913387 -9.906515 -9.904692 -9.903069 -1.047424 -0.967676 -0.952834 -0.889362 -0.816702 -0.768440 -0.686782 -0.677071 -0.632491 -0.579788 -0.569697 -0.549674 -0.529862 -0.499761 -0.474427 -0.447606 -0.445800 -0.431112 -0.402034 -0.399251 -0.390904 -0.389022 -0.370253 -0.326585 -0.324615 -0.316246 -0.295219 -0.286549 -0.266998 -0.266096 -0.233027 -0.207081 -0.197858 -0.064408 -0.029644 -0.016650 0.016105 0.023194 0.054819 0.080439 0.097356 0.108776 0.112688 0.124190 0.134093 0.151113 0.156577 0.167110 0.185860 0.207225 0.215513 0.224984 0.228275 0.236035 0.264960 0.273029 0.274873 0.277539 0.295529 0.317882 0.323788 0.332242 0.334658 0.339561 0.359713 0.368959 0.377040 0.381024 0.400504 0.401547 0.420856 0.425162 0.426467 0.433765 0.457563 0.480238 0.483320 0.499210 0.519325 0.525274 0.568755 0.579572 0.597971 0.602811 0.609288 0.613539 0.624711 0.641739 0.651761 0.691803 0.703098 0.711348 0.739127 0.757765 0.762414 0.810696 0.854680 0.869207 0.892311 0.910465 0.922187 0.946441 0.959524 0.996781 1.021987 1.035032 1.087303 1.111589 1.143994 1.172775 1.199246 1.261540 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0.51571 0.26001 0.51581 0.25841 0.47849 0.14934 0.47093 0.12755 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N C C C C C C C C H H H H H H H -0.436420 -0.298012 -0.469139 -0.093187 -0.362849 0.315813 0.040126 0.132892 -0.356358 -0.331534 -0.211033 -0.230723 0.223138 0.368959 0.236595 0.247995 0.224274 0.225779 0.372170 0.401515 0.00000 7.38187832e-01 4.75001360e-01 8.33817377e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8763 1.2073 0.0021 2.2312 -55.9334 -74.0843 -78.5332 -2.3234 -0.0053 0.0047 13.5836 -4.5673 -9.0163 -2.3234 -0.0053 0.0047 59.7549 3.8234 -0.0322 -16.3657 2.5706 -0.1433 11.8297 -1.1079 0.0042 -0.0207 -2356.4630 -527.2290 -79.5843 108.3964 -0.8060 -25.1902 0.0024 -0.1745 -0.0361 -597.8427 -567.2824 -114.6331 -0.0510 -0.0100 9.1209 0 -623.0233384 3.172E-9 1.377E-4 10.0990579,-3.3956962,-6.7033617,-1.7274161,-0.0039318,0.0034623 C01 [X(C8H7N3O2)] 0.7381878 0.4750014 0.0008338 @ -0.000132919 -0.000000248 0.000179416 -0.000224839 -0.000008441 0.000281051 0.000273954 0.000203339 0.000011360 -0.000015440 -0.000000183 0.000012384 -0.000266398 -0.000063568 0.000172618 0.000014593 0.000089105 0.000012632 0.000198068 -0.000067776 -0.000014109 0.000145209 -0.000259373 0.000030481 -0.000081566 0.000047544 -0.000000439 -0.000018665 -0.000006499 -0.000005197 0.000035670 0.000038821 -0.000000298 0.000039846 -0.000014822 0.000002250 0.000229766 0.000116339 -0.000691040 -0.000156628 -0.000004966 -0.000029454 0.000007257 0.000030754 -0.000000802 -0.000011654 0.000000867 -0.000000064 -0.000016811 0.000024381 -0.000000096 -0.000029021 -0.000011785 0.000000741 0.000031816 -0.000065730 0.000011298 -0.000022236 -0.000047760 0.000027268 170.10449999999997 AuxInfo=1/0/N:11,12,9,10,6,7,8,13,3,4,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1/rA:20OO1NN2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3;s4s6;s3s4s5;s6;s7;s9;s10s11;s1s2s5;s3;s9;s10;s11;s12;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000029128 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H7N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10449999999997 0 1 AuxInfo=1/0/N:11,12,9,10,6,7,8,13,3,4,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1/rA:20OO1NN2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3;s4s6;s3s4s5;s6;s7;s9;s10s11;s1s2s5;s3;s9;s10;s11;s12;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15204.inp" -scrdir="/scratch/" chk=000029128-Freq.chk nprocshared=8 mem=31GB #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 000029128 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000691 0.000138 0.007417 0.002054 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.698685e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 731.7354646730 144 340 144 46 46 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:11,12,9,10,6,7,8,13,3,4,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1/rA:20OO1NN2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3;s4s6;s3s4s5;s6;s7;s9;s10s11;s1s2s5;s3;s9;s10;s11;s12;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.349498 0.000000 4.303497 2.766441 0.000000 4.671579 4.257059 2.297043 0.000000 2.272507 2.354111 2.450932 2.409563 0.000000 5.635738 4.162813 1.406311 2.345325 3.587671 0.000000 5.786963 4.859259 2.258252 1.417269 3.532892 1.439771 0.000000 3.620858 2.918698 1.391304 1.340884 1.401957 2.239552 2.171864 0.000000 6.878532 5.134421 2.576316 3.682816 4.942332 1.408205 2.496587 3.632144 0.000000 7.151009 6.264267 3.600620 2.561491 4.881497 2.469650 1.412517 3.560744 2.901330 0.000000 8.036752 6.458897 3.773880 4.215192 5.951515 2.401071 2.815764 4.564280 1.412777 2.474398 0.000000 8.152804 6.931485 4.165678 3.785621 5.926952 2.791108 2.418672 4.536819 2.476818 1.411108 1.425227 0.000000 1.398210 1.262354 2.932988 3.685460 1.377491 4.297523 4.614841 2.459549 5.499787 6.015981 6.694361 6.909127 0.000000 4.087689 2.107297 1.023865 3.255685 2.728500 2.211953 3.267741 2.132002 3.032688 4.574096 4.382626 4.996966 2.695462 0.000000 7.096271 5.095079 2.943796 4.540995 5.394680 2.196315 3.496554 4.220657 1.094696 3.996004 2.189466 3.471707 5.698082 3.032486 0.000000 7.541375 6.957786 4.437590 2.874585 5.284101 3.465322 2.180465 4.101103 3.995294 1.093975 3.473165 2.193893 6.537779 5.447997 5.089975 0.000000 9.011930 7.301763 4.713559 5.310052 6.983252 3.399858 3.910927 5.610832 2.169707 3.454832 1.095466 2.180656 7.646448 5.196753 2.513909 4.365350 0.000000 9.193284 8.024500 5.259509 4.710927 6.947425 3.886170 3.415158 5.572430 3.455933 2.170554 2.178996 1.095364 7.974310 6.090025 4.360213 2.525739 2.492031 0.000000 2.395526 3.246278 3.336617 2.586671 1.022185 4.298921 3.926373 2.065525 5.696920 5.147738 6.568006 6.341508 2.080956 3.730103 6.257757 5.344785 7.636071 7.294457 0.000000 0.991265 2.427879 4.853491 5.534539 3.127023 6.239286 6.557372 4.388612 7.388928 7.948625 8.626927 8.868008 1.959194 4.443323 7.473391 8.408639 9.551733 9.931169 3.373480 0.000000 C8H7N3O2 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 0 170.10449999999997 AuxInfo=1/0/N:11,12,9,10,6,7,8,13,3,4,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1/rA:20OO1NN2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3;s4s6;s3s4s5;s6;s7;s9;s10s11;s1s2s5;s3;s9;s10;s11;s12;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; 2.7174321 0.4123848 0.3580490 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= 4278 NPrTT= 22449 LenC2= 3925 LenP2D= 13845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.07D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -622.740036944109 -622.611730882326 0.128306061783 -622.941107221027 -0.329376338702 -622.969337654009 -0.028230432982 -623.014740894920 -0.045403240911 -623.022290371808 -0.007549476888 -623.023273391069 -0.000983019261 -623.023327591432 -0.000054200363 -623.023346167005 -0.000018575573 -623.023334791159 0.000011375846 -623.023334518703 0.000000272456 -623.023334961132 -0.000000442429 -623.023334965609 -0.000000004477 -623.023334973103 -0.000000007494 -623.023334973585 -0.000000000482 -623.023334973621 -0.000000000036 -623.023334973615 0.000000000006 -623.023334974 17 6.202121159571e+02 -2.918329453240e+03 9.433585376361e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109310. IVT= 83050 IEndB= 83050 NGot= 4160749568 MDV= 4106164499 LenX= 4106164499 LenY= 4106143322 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 4160749220 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032370. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.16D-15 1.59D-09 XBig12= 4.58D+02 1.64D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.16D-15 1.59D-09 XBig12= 1.04D+02 2.08D+00. 60 vectors produced by pass 2 Test12= 7.16D-15 1.59D-09 XBig12= 6.57D-01 1.01D-01. 60 vectors produced by pass 3 Test12= 7.16D-15 1.59D-09 XBig12= 5.32D-04 2.79D-03. 53 vectors produced by pass 4 Test12= 7.16D-15 1.59D-09 XBig12= 9.76D-08 3.30D-05. 13 vectors produced by pass 5 Test12= 7.16D-15 1.59D-09 XBig12= 8.51D-12 3.59D-07. 2 vectors produced by pass 6 Test12= 7.16D-15 1.59D-09 XBig12= 1.43D-15 4.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 308 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.718 -0.741 111.440 0.022 -0.009 45.288 353.740 -6.782 260.891 0.079 -0.010 65.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT482.300S Wed May 3 10:42:02 2017 -18.83307 -18.78281 -14.07774 -14.05661 -13.99612 -10.08635 -10.01722 -9.94928 -9.93263 -9.91339 -9.90651 -9.90469 -9.90307 -1.04742 -0.96768 -0.95283 -0.88936 -0.81670 -0.76844 -0.68678 -0.67707 -0.63249 -0.57979 -0.56970 -0.54967 -0.52986 -0.49976 -0.47443 -0.44761 -0.44580 -0.43111 -0.40203 -0.39925 -0.39090 -0.38902 -0.37025 -0.32658 -0.32461 -0.31625 -0.29522 -0.28655 -0.26700 -0.26610 -0.23303 -0.20708 -0.19786 -0.06441 -0.02964 -0.01665 0.01611 0.02319 0.05482 0.08044 0.09736 0.10878 0.11269 0.12419 0.13409 0.15111 0.15658 0.16711 0.18586 0.20722 0.21551 0.22498 0.22827 0.23604 0.26496 0.27303 0.27488 0.27754 0.29553 0.31788 0.32379 0.33224 0.33466 0.33956 0.35972 0.36896 0.37704 0.38103 0.40050 0.40155 0.42086 0.42516 0.42647 0.43377 0.45756 0.48024 0.48332 0.49921 0.51932 0.52527 0.56876 0.57957 0.59797 0.60281 0.60929 0.61353 0.62471 0.64174 0.65176 0.69180 0.70310 0.71135 0.73913 0.75777 0.76241 0.81070 0.85468 0.86921 0.89231 0.91047 0.92219 0.94644 0.95952 0.99678 1.02199 1.03503 1.08730 1.11159 1.14400 1.17277 1.19925 1.26154 1.35417 1.43225 1.45612 1.47274 1.57320 1.62843 22.28012 22.37098 22.45036 22.54259 22.57529 22.63637 22.66916 22.77045 31.42652 31.48658 31.55640 41.43027 41.49153 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 O O N N N C C C C C C C C H H H H H H H -0.436421 -0.298011 -0.469134 -0.093186 -0.362843 0.315810 0.040137 0.132893 -0.356361 -0.331548 -0.211029 -0.230721 0.223132 0.368957 0.236593 0.247998 0.224272 0.225778 0.372169 0.401515 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N C C C C C C C C -0.034906 -0.298011 -0.100177 -0.093186 0.009326 0.315810 0.040137 0.132893 -0.119768 -0.083550 0.013243 -0.004942 0.223132 0.00000 -7.34600419e-01 4.80517429e-01 -8.33991308e-04 1.96717891e+02 -7.40964255e-01 1.11440322e+02 2.23569669e-02 -9.06617405e-03 4.52884652e+01 -10.6713 -9.8556 -0.0012 -0.0008 0.0007 3.5459 68.5286 88.9428 124.0743 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 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 68.5205 88.9424 124.0708 181.7061 253.6801 286.5312 340.7240 348.7355 434.3568 472.5249 501.2256 532.4702 579.1091 611.7573 614.6920 661.6116 673.6614 708.5128 737.0625 747.3884 756.6529 767.3151 824.8434 857.5994 879.8762 935.1940 957.1155 975.8045 999.7565 1015.6605 1092.8857 1112.4573 1160.6023 1199.8586 1222.3517 1255.0867 1275.0042 1311.1538 1403.6551 1424.5500 1442.5279 1470.6578 1486.7238 1572.5532 1600.5434 1632.9411 1665.7981 3132.6675 3146.1752 3161.1557 3173.5553 3519.5278 3559.8706 3584.2583 6.1837 8.5704 6.6049 5.6773 5.1982 7.2701 7.7985 5.4352 3.1093 5.7283 1.0905 5.5462 3.6782 6.2146 6.3135 1.4812 9.1891 2.9274 1.1556 6.4251 1.4553 3.0763 4.8360 1.4774 5.4527 1.3810 8.2290 1.3019 3.1557 3.0758 1.6622 1.5659 1.1309 2.1311 1.6908 1.9931 2.4804 1.9060 2.9953 7.4346 3.4694 3.4060 2.5253 4.9290 7.2388 7.2566 7.1847 1.0854 1.0904 1.0961 1.0993 1.0825 1.0775 1.0654 0.0171 0.0399 0.0599 0.1104 0.1971 0.3517 0.5334 0.3895 0.3456 0.7536 0.1614 0.9265 0.7268 1.3703 1.4055 0.3820 2.4570 0.8658 0.3699 2.1146 0.4909 1.0671 1.9386 0.6402 2.4871 0.7116 4.4415 0.7304 1.8584 1.8694 1.1697 1.1418 0.8975 1.8077 1.4884 1.8498 2.3757 1.9305 3.4770 8.8892 4.2535 4.3403 3.2887 7.1816 10.9257 11.4005 11.7464 6.2757 6.3590 6.4534 6.5232 7.9001 8.0451 8.0641 0.4393 4.1627 5.2626 3.1589 3.8942 3.4986 11.6663 2.1893 3.0144 6.3227 220.2568 37.1695 0.2003 7.4740 1.1125 33.4075 6.7848 44.9290 40.5514 2.7932 188.4218 31.1741 3.6575 0.0391 1.7528 5.1571 29.8988 0.0119 34.6442 112.7514 380.3798 40.1547 1.4113 4.7056 15.4424 17.6483 40.1577 18.8933 26.4849 106.9433 18.1919 14.1442 56.7446 437.6637 117.5886 60.2162 379.7650 1.1336 11.2758 23.0471 19.2882 143.0155 85.5608 111.0348 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.32 0.00 0.00 0.06 0.00 0.00 -0.26 0.00 0.00 -0.14 0.00 0.00 -0.18 0.00 0.00 -0.15 0.00 0.00 -0.07 0.00 0.00 -0.22 0.00 0.00 -0.04 0.00 0.00 0.12 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