Gaussian 09 GINC-KIMIK2131 CBGUSER 000072899 EM64L-G09RevD.01 7-Jun-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 154.10179999999997 0 1 AuxInfo=1/0/N:11,10,9,8,7,5,4,6,12,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:19OO1NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s8;s9s10;s1s2s6;s3;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10807.inp" -scrdir="/scratch/" chk=000072899.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 000072899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 19 12 4 6 13 5 8 7 9 7 12 14 10 15 11 16 11 17 18 1.3713 0.981 1.2504 1.3768 1.3691 1.0108 1.3965 1.3994 1.4229 1.409 1.3759 1.4286 1.082 1.3979 1.0848 1.3996 1.0863 1.3936 1.0871 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 6 3 3 5 4 4 7 3 3 7 5 5 6 4 4 10 5 5 11 8 8 11 9 9 10 1 1 2 1 3 3 3 4 4 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 19 6 13 13 5 8 8 7 9 9 7 12 12 6 14 14 10 15 15 11 16 16 11 17 17 10 18 18 2 6 6 111.6332 110.1722 124.7202 125.1076 107.1157 130.2177 122.6666 107.066 118.7662 134.1678 107.9265 123.7272 128.3463 107.7196 126.4906 125.7898 117.5466 121.4705 120.9829 119.2065 120.788 120.0056 121.0362 119.41 119.5538 120.7779 119.5272 119.6949 120.1456 113.4711 126.3832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 6 6 13 13 4 4 13 13 3 3 8 8 3 3 5 5 4 4 9 9 4 4 7 7 3 3 12 12 3 3 7 7 4 4 15 15 5 5 16 16 8 8 17 17 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 4 4 4 4 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 11 2 6 5 8 5 8 7 12 7 12 7 9 7 9 10 15 10 15 6 14 6 14 11 16 11 16 5 14 5 14 1 2 1 2 11 17 11 17 10 18 10 18 9 18 9 18 -0.0308 -179.9638 0.0106 -179.9915 179.9977 -0.0044 -0.0248 -179.9942 179.9881 0.0187 0.0073 -179.9885 -179.9908 0.0134 179.9937 -0.0017 -0.0086 179.9959 -0.0223 179.9972 179.9725 -0.008 -0.0132 179.9966 179.9925 0.0022 0.0287 -179.9906 179.9963 -0.0231 -0.0973 179.9747 179.9398 0.0119 0.0038 -179.9961 179.9993 -0.0006 0.0089 -179.9949 179.9992 -0.0046 -0.0042 179.9996 179.9957 -0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 114 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3508 LenP2D= 12669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.40D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01710 0.01936 0.01990 0.02026 0.02039 0.02050 0.02058 0.02071 0.02079 0.02099 0.02107 0.02128 0.02136 0.02150 0.02220 0.06061 0.12130 0.14335 0.16000 0.16000 0.16002 0.16015 0.16184 0.19222 0.22002 0.22450 0.23954 0.24610 0.24676 0.25123 0.28524 0.35047 0.35165 0.35258 0.35390 0.35733 0.35879 0.38088 0.39050 0.41482 0.41703 0.44049 0.45281 0.45884 0.45903 0.46423 0.48661 0.49432 0.50650 0.52631 0.82314 RFO step: Lambda=-3.25115592D-07. 1 2 0.00026885 0.00000009 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.68252 1.87746 2.36900 2.62879 2.65806 1.92524 2.73616 2.67361 2.71864 2.69035 2.65094 2.75612 2.05627 2.65853 2.06957 2.65363 2.06979 2.70419 2.07053 2.06980 1.90018 1.90462 2.22925 2.14932 1.87461 2.27751 2.13106 1.87077 2.07893 2.33348 1.90548 2.12880 2.24891 1.86930 2.23571 2.17818 2.04763 2.12326 2.11230 2.07342 2.10190 2.10787 2.12114 2.08313 2.07892 2.11419 2.09251 2.07648 2.13086 1.92932 2.22301 0.00002 3.14158 0.00002 -3.14157 3.14155 -0.00004 -0.00005 3.14155 -3.14158 0.00002 0.00001 3.14159 -3.14158 0.00000 -3.14159 0.00000 0.00000 -3.14159 -0.00004 3.14158 3.14157 0.00001 0.00000 -3.14158 3.14157 -0.00001 0.00006 -3.14157 -3.14154 0.00002 0.00004 -3.14159 -3.14155 0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14158 0.00000 0.00000 3.14158 3.14159 -0.00001 -0.00003 -0.00012 0.00019 0.00002 -0.00006 0.00001 -0.00007 0.00004 0.00006 0.00001 0.00009 -0.00015 0.00000 0.00003 0.00000 0.00005 -0.00001 -0.00004 0.00001 0.00001 -0.00006 -0.00001 -0.00007 0.00009 0.00003 -0.00005 0.00002 0.00001 0.00003 -0.00004 0.00002 0.00002 -0.00005 -0.00005 -0.00007 0.00013 -0.00003 0.00001 0.00001 -0.00003 0.00005 -0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00006 0.00005 0.00005 -0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00021 0.00016 0.00005 -0.00013 -0.00004 -0.00019 0.00008 0.00019 0.00004 0.00015 -0.00014 -0.00004 0.00008 -0.00001 0.00016 -0.00002 -0.00005 -0.00001 -0.00002 0.00043 0.00013 -0.00046 0.00033 0.00000 -0.00008 0.00008 -0.00001 0.00004 -0.00003 -0.00011 0.00022 -0.00011 -0.00001 -0.00034 0.00034 -0.00007 0.00003 0.00004 -0.00008 0.00016 -0.00007 -0.00001 -0.00017 0.00018 0.00004 -0.00027 0.00023 -0.00020 0.00029 -0.00008 0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00005 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00011 0.00013 0.00000 -0.00007 0.00005 -0.00014 0.00002 0.00003 -0.00003 0.00006 -0.00032 0.00003 0.00001 0.00000 0.00001 -0.00002 -0.00011 0.00003 0.00005 -0.00073 -0.00013 -0.00022 0.00035 0.00007 -0.00010 0.00003 0.00008 0.00006 -0.00013 0.00017 -0.00004 -0.00013 -0.00018 -0.00038 0.00056 -0.00008 0.00005 0.00004 -0.00008 0.00019 -0.00011 0.00004 -0.00013 0.00009 0.00004 -0.00022 0.00019 0.00034 -0.00044 0.00010 -0.00002 0.00003 -0.00004 -0.00005 0.00003 0.00002 0.00011 0.00006 0.00005 0.00000 -0.00004 -0.00001 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 0.00011 0.00002 0.00007 -0.00002 0.00001 -0.00002 0.00005 0.00002 -0.00014 -0.00005 -0.00008 0.00000 -0.00001 0.00004 -0.00007 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00016 -0.00032 0.00030 0.00005 -0.00020 0.00001 -0.00033 0.00010 0.00022 0.00001 0.00020 -0.00046 -0.00001 0.00009 -0.00001 0.00017 -0.00003 -0.00016 0.00002 0.00003 -0.00031 0.00000 -0.00068 0.00068 0.00007 -0.00018 0.00011 0.00007 0.00009 -0.00016 0.00006 0.00018 -0.00024 -0.00019 -0.00071 0.00090 -0.00015 0.00007 0.00007 -0.00016 0.00035 -0.00018 0.00003 -0.00030 0.00027 0.00007 -0.00050 0.00042 0.00014 -0.00016 0.00002 0.00001 -0.00001 -0.00003 -0.00004 0.00003 0.00002 0.00010 0.00006 0.00004 0.00000 -0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00009 0.00002 0.00006 -0.00002 0.00001 -0.00002 0.00005 0.00002 -0.00012 -0.00005 -0.00008 -0.00001 0.00001 -0.00001 -0.00003 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 2.68236 1.87714 2.36929 2.62884 2.65786 1.92525 2.73583 2.67371 2.71886 2.69036 2.65115 2.75566 2.05625 2.65862 2.06956 2.65380 2.06976 2.70404 2.07055 2.06983 1.89987 1.90462 2.22857 2.15000 1.87468 2.27733 2.13118 1.87084 2.07902 2.33332 1.90553 2.12899 2.24867 1.86911 2.23499 2.17908 2.04748 2.12333 2.11237 2.07326 2.10225 2.10768 2.12117 2.08282 2.07919 2.11427 2.09202 2.07690 2.13100 1.92916 2.22303 0.00003 3.14157 -0.00001 3.14157 3.14158 -0.00002 0.00005 -3.14157 -3.14155 0.00002 -0.00002 3.14158 3.14158 0.00000 -3.14158 0.00001 0.00000 3.14159 0.00005 -3.14159 -3.14156 -0.00001 0.00001 3.14159 -3.14157 0.00001 -0.00006 3.14157 3.14156 0.00001 0.00005 3.14159 -3.14158 -0.00004 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000042 0.001193 0.000269 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.402904e-07 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 1 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 19 12 4 6 13 5 8 7 9 7 12 14 10 15 11 16 11 17 18 1.4195 0.9935 1.2536 1.3911 1.4066 1.0188 1.4479 1.4148 1.4386 1.4237 1.4028 1.4585 1.0881 1.4068 1.0952 1.4042 1.0953 1.431 1.0957 1.0953 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 12 4 4 6 3 3 5 4 4 7 3 3 7 5 5 6 4 4 10 5 5 11 8 8 11 9 9 10 1 1 2 1 3 3 3 4 4 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 19 6 13 13 5 8 8 7 9 9 7 12 12 6 14 14 10 15 15 11 16 16 11 17 17 10 18 18 2 6 6 108.8723 109.1266 127.7266 123.1468 107.4074 130.4917 122.1009 107.1874 119.1138 133.6988 109.1757 121.9714 128.8529 107.1029 128.0966 124.8005 117.3205 121.6536 121.0258 118.7982 120.43 120.7718 121.5323 119.3543 119.1134 121.1342 119.8923 118.9735 122.0893 110.5417 127.3691 -DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 19 19 6 6 13 13 4 4 13 13 3 3 8 8 3 3 5 5 4 4 9 9 4 4 7 7 3 3 12 12 3 3 7 7 4 4 15 15 5 5 16 16 8 8 17 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 12 12 4 4 4 4 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 2 6 5 8 5 8 7 12 7 12 7 9 7 9 10 15 10 15 6 14 6 14 11 16 11 16 5 14 5 14 1 2 1 2 11 17 11 17 10 18 10 18 9 18 9 0.001 179.9991 0.0012 180.0011 179.9977 -0.0024 -0.0028 -180.0023 -179.9995 0.0009 0.0008 179.9998 180.0009 -0.0001 -179.9998 0.0002 0.0001 180.0001 -0.0025 -180.0007 -180.0013 0.0005 0.0 180.0006 -180.0013 -0.0007 0.0032 180.0015 180.0028 0.001 0.0021 180.0001 -179.9974 0.0007 0.0 -180.0 -180.0 -0.0001 0.0001 180.0004 -180.0005 -0.0002 -0.0001 -180.0004 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:11,10,9,8,7,5,4,6,12,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:19OO1NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s8;s9s10;s1s2s6;s3;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.272875 0.000000 2.737564 3.631818 0.000000 4.097300 4.641738 1.376787 0.000000 4.547128 4.376731 2.231018 1.396497 0.000000 2.341357 2.392432 1.369068 2.251641 2.260435 0.000000 3.668967 3.024860 2.219716 2.267411 1.422898 1.375928 0.000000 5.216507 6.013053 2.518317 1.399395 2.453187 3.621585 3.611752 0.000000 5.955771 5.633089 3.557547 2.414363 1.408962 3.655126 2.608364 2.830440 0.000000 6.460427 6.955192 3.722998 2.392007 2.800355 4.597210 4.193938 1.397873 2.428328 0.000000 6.770074 6.799130 4.121571 2.763933 2.422469 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13225 0.85951 0.94556 0.87196 1.06963 1.13699 1.27645 0.28161 0.35113 0.52179 1.13252 0.85918 0.97484 0.85335 1.19869 1.15236 1.03007 0.34020 0.32216 0.37799 1.15906 0.83113 0.82723 0.71851 0.98449 1.01017 1.15804 0.11518 0.17712 0.44741 1.17427 0.81389 0.76507 0.26698 0.85662 0.94683 0.82435 -0.02374 -0.05136 0.19763 1.17425 0.81393 0.75687 0.36245 0.93658 0.91339 0.81388 -0.13237 -0.16726 0.22290 1.17422 0.81408 0.76385 0.27241 0.90395 0.86953 0.87459 -0.07954 -0.07928 0.22642 1.17427 0.81402 0.74461 0.57757 0.90256 0.95650 0.79469 0.08749 0.21299 0.22923 1.17429 0.81415 0.74672 0.51745 0.91296 0.94136 0.79632 0.02625 0.18689 0.25211 1.17436 0.81404 0.75171 0.55135 0.91608 0.94968 0.75795 0.06093 0.20078 0.23887 1.17438 0.81414 0.75699 0.51200 0.93457 0.92922 0.75959 0.07884 0.00623 0.24378 1.17436 0.81415 0.75385 0.50985 0.93839 0.92024 0.77376 0.12592 -0.01387 0.25058 1.17452 0.81389 0.80259 0.18799 0.93242 0.80015 0.75817 0.16194 0.10539 0.17341 0.49077 0.17555 0.51277 0.19987 0.51931 0.23970 0.51948 0.23377 0.51937 0.24789 0.51944 0.24785 0.47397 0.13264 1.2450 2.7915 0.0006 3.0565 -63.6518 -61.3994 -72.6296 -9.5889 -0.0051 -0.0053 2.2418 4.4942 -6.7360 -9.5889 -0.0051 -0.0053 2.4627 3.5633 -0.0019 11.4318 43.2060 0.0452 -11.2945 -0.3663 -0.0021 -0.0033 -2017.6415 -447.2239 -75.5263 -193.7214 -0.1717 -4.4768 -0.0205 -0.0020 0.0102 -457.6057 -424.0401 -107.2968 0.0057 -0.0058 2.3723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:11,10,9,8,7,5,4,6,12,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:19OO1NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s8;s9s10;s1s2s6;s3;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.340377 0.000000 2.704775 3.685122 0.000000 4.081999 4.711842 1.391097 0.000000 4.580319 4.457070 2.288395 1.447913 0.000000 2.365404 2.432727 1.406583 2.279446 2.285744 0.000000 3.729749 3.100866 2.289678 2.323188 1.438642 1.402819 0.000000 5.207884 6.098080 2.548103 1.414814 2.505070 3.668806 3.675571 0.000000 6.003983 5.732642 3.626019 2.475717 1.423671 3.695013 2.631831 2.892797 0.000000 6.460484 7.042497 3.756353 2.409967 2.830039 4.635528 4.238441 1.406833 2.469332 0.000000 6.795721 6.891159 4.174133 2.804817 2.434099 4.648338 3.837846 2.476414 1.404239 1.430997 0.000000 1.419530 1.253620 2.505616 3.667659 3.717048 1.458474 2.581089 5.002643 5.101202 6.061540 6.104298 0.000000 2.405488 4.015485 1.018792 2.169674 3.282643 2.140916 3.259060 2.945598 4.570627 4.303301 4.958065 2.762751 0.000000 4.291258 3.016922 3.334212 3.384739 2.277152 2.212301 1.088129 4.693443 3.098406 5.095952 4.454568 2.948742 4.261844 0.000000 5.310362 6.579403 2.895561 2.197125 3.503192 4.220509 4.518232 1.095169 3.987942 2.183306 3.471962 5.394444 2.910217 5.581462 0.000000 6.624100 5.973732 4.480664 3.475531 2.192270 4.260101 2.973869 3.988064 1.095288 3.464923 2.178378 5.553813 5.470747 3.051385 5.083192 0.000000 7.369529 8.095598 4.688369 3.408534 3.925423 5.673410 5.332678 2.165856 3.449504 1.095677 2.184939 7.076125 5.100100 6.188237 2.508474 4.354498 0.000000 7.878131 7.865837 5.268717 3.899719 3.431563 5.692032 4.774955 3.453905 2.169005 2.183090 1.095289 7.140413 6.048613 5.255402 4.358311 2.510484 2.494651 0.000000 0.993509 2.409953 3.695990 5.067856 5.490446 3.223560 4.515736 6.200446 6.910228 7.452294 7.757024 1.978506 3.366456 4.922096 6.276672 7.466050 8.362745 8.833174 0.000000 2.8163161 0.5446392 0.4563810 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3505 LenP2D= 12612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.94D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -551.440993590474 -551.511899534475 -0.070905944001 -551.570532975153 -0.058633440678 -551.138260628519 0.432272346634 -551.646135325341 -0.507874696822 -551.670314076800 -0.024178751460 -551.679527880752 -0.009213803951 -551.679860215375 -0.000332334623 -551.679877699147 -0.000017483773 -551.679883846503 -0.000006147356 -551.679882335374 0.000001511129 -551.679882459078 -0.000000123704 -551.679882464527 -0.000000005449 -551.679882505069 -0.000000040542 -551.679882506720 -0.000000001651 -551.679882506818 -0.000000000098 -551.679882506835 -0.000000000017 -551.679882506846 -0.000000000011 -551.679882507 18 5.498342756191e+02 -2.564498882610e+03 8.247727152676e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214987. IVT= 74332 IEndB= 74332 NGot= 4160749568 MDV= 4119764702 LenX= 4119764702 LenY= 4119746305 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.89826464e-01 1.09825431e+00 2.41975151e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.008158013 0.032614109 -0.000018797 -0.005544191 -0.015048818 -0.000055461 0.004913611 0.036626576 0.000018400 0.000756614 0.026539478 -0.000015271 0.006091984 -0.027959476 0.000005151 -0.003823680 -0.004256953 -0.000103300 0.002708157 -0.031836026 0.000044548 0.003168308 0.008154310 0.000006088 0.006392791 -0.008438201 -0.000020935 0.001569657 0.023006451 -0.000013201 0.000271232 -0.024589299 0.000018540 -0.016600673 -0.015926183 0.000126468 -0.005465278 0.005562088 0.000006547 -0.003118947 -0.003403527 0.000001840 0.000034539 0.007265049 -0.000000970 -0.000222650 -0.006296539 0.000002942 0.004610106 0.003605967 -0.000002287 0.005079080 -0.002764978 0.000003311 -0.008978672 -0.002854030 -0.000003613 0.036626576 0.011482896 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -551.689237973926 -551.689279530372 -0.000041556445 -551.689279088743 0.000000441629 -551.689279744081 -0.000000655338 -551.689279807171 -0.000000063089 -551.689279819123 -0.000000011953 -551.689279819603 -0.000000000480 -551.689279819621 -0.000000000018 -551.689279819631 -0.000000000010 -551.689279820 9 5.490703133840e+02 -2.545692788354e+03 8.158601866869e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214987. IVT= 74332 IEndB= 74332 NGot= 4160749568 MDV= 4119764702 LenX= 4119764702 LenY= 4119746305 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= 9045 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 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 -18.814287 -18.767280 -14.055145 -10.043469 -9.958656 -9.954296 -9.919025 -9.917467 -9.914853 -9.914683 -9.913712 -9.908742 -1.015532 -0.937426 -0.913248 -0.775364 -0.729202 -0.693408 -0.672856 -0.617604 -0.566853 -0.545298 -0.531228 -0.499891 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2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13235 0.85942 0.94948 0.89303 1.06478 1.10341 1.27863 0.29999 0.35394 0.53233 1.13254 0.85915 0.97776 0.85449 1.19356 1.14599 1.03189 0.33321 0.32312 0.37840 1.15912 0.83113 0.82523 0.74399 0.97465 0.99884 1.14982 0.13007 0.19291 0.45165 1.17435 0.81396 0.76329 0.30979 0.84565 0.92831 0.81414 -0.02798 -0.06281 0.20220 1.17432 0.81399 0.75505 0.40645 0.92554 0.89155 0.80662 -0.12550 -0.16258 0.22970 1.17432 0.81414 0.76152 0.31997 0.88557 0.84787 0.86638 -0.09449 -0.09167 0.23651 1.17432 0.81406 0.74496 0.58929 0.89514 0.94668 0.78647 0.08493 0.19958 0.23679 1.17433 0.81417 0.74696 0.52788 0.90459 0.93512 0.79297 0.02793 0.17235 0.25590 1.17438 0.81407 0.75157 0.55928 0.90946 0.94386 0.75738 0.06359 0.18709 0.24242 1.17443 0.81417 0.75666 0.52930 0.92818 0.91483 0.75319 0.07655 0.00959 0.24875 1.17440 0.81418 0.75341 0.52532 0.93327 0.90545 0.76883 0.12347 -0.00936 0.25518 1.17460 0.81390 0.80037 0.24030 0.91987 0.78731 0.74580 0.15559 0.10124 0.17805 0.48443 0.17605 0.50936 0.20801 0.51422 0.24779 0.51493 0.24102 0.51549 0.25839 0.51557 0.25802 0.47146 0.13988 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C C C H H H H H H H -0.467364 -0.230129 -0.457405 0.239095 0.284878 0.279894 -0.472212 -0.352193 -0.403090 -0.205660 -0.244149 0.082964 0.339512 0.282634 0.237982 0.244057 0.226120 0.226404 0.388663 0.00000 5.14873876e-01 1.01159676e+00 -1.29977579e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3087 2.5712 -0.0003 2.8851 -64.1088 -60.9484 -73.2999 -9.2346 0.0010 -0.0005 2.0103 5.1706 -7.1809 -9.2346 0.0010 -0.0005 7.8460 3.3654 -0.0202 11.1213 43.2710 -0.0125 -11.3296 -0.3218 -0.0070 -0.0054 -2079.3679 -465.1157 -76.9302 -194.2719 0.0516 -3.6059 0.0162 0.0335 0.0289 -463.4921 -433.9500 -112.0987 0.0163 0.0138 3.0758 0 -551.6892798 6.154E-9 7.939E-5 1.4945815,3.8442094,-5.3387909,-6.8656674,0.0007773,-0.0003835 C01 [X(C9H7N1O2)] 0.5148739 1.0115968 -0.00013 @ -0.000053593 0.000020271 0.000001444 -0.000106358 -0.000160072 0.000001507 -0.000156793 -0.000058498 0.000003893 0.000001736 -0.000141077 0.000000014 0.000077856 0.000158906 -0.000003718 -0.000060573 0.000204564 -0.000003133 -0.000168278 -0.000125641 0.000005429 -0.000002988 0.000099189 0.000000042 -0.000069998 -0.000113488 -0.000001135 0.000018127 -0.000111721 -0.000000072 0.000043879 0.000154677 0.000000121 0.000189424 0.000100866 -0.000005491 0.000068339 0.000042544 -0.000000270 0.000095989 -0.000036173 0.000000704 -0.000004211 0.000004328 -0.000000053 0.000035674 0.000010209 0.000000205 -0.000012377 0.000039952 -0.000000004 -0.000011798 -0.000048046 0.000000342 0.000115944 -0.000040789 0.000000174 154.10179999999997 AuxInfo=1/0/N:11,10,9,8,7,5,4,6,12,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:19OO1NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s8;s9s10;s1s2s6;s3;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000072899 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H7NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:11,10,9,8,7,5,4,6,12,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:19OO1NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s8;s9s10;s1s2s6;s3;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17501.inp" -scrdir="/scratch/" chk=000072899-Freq.chk nprocshared=4 mem=3GB #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 000072899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000221 0.000082 0.001769 0.000540 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.428837e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 629.0730112425 134 316 134 42 42 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:11,10,9,8,7,5,4,6,12,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:19OO1NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s8;s9s10;s1s2s6;s3;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.340377 0.000000 2.704775 3.685122 0.000000 4.081999 4.711841 1.391097 0.000000 4.580320 4.457070 2.288395 1.447913 0.000000 2.365404 2.432726 1.406583 2.279446 2.285745 0.000000 3.729750 3.100866 2.289678 2.323188 1.438643 1.402819 0.000000 5.207884 6.098080 2.548103 1.414814 2.505069 3.668806 3.675572 0.000000 6.003983 5.732642 3.626019 2.475717 1.423670 3.695013 2.631831 2.892797 0.000000 6.460484 7.042497 3.756353 2.409967 2.830038 4.635528 4.238441 1.406833 2.469332 0.000000 6.795721 6.891159 4.174133 2.804817 2.434098 4.648338 3.837846 2.476414 1.404239 1.430997 0.000000 1.419530 1.253619 2.505616 3.667659 3.717049 1.458474 2.581089 5.002643 5.101202 6.061539 6.104297 0.000000 2.405489 4.015485 1.018791 2.169674 3.282643 2.140915 3.259060 2.945597 4.570626 4.303300 4.958064 2.762751 0.000000 4.291259 3.016922 3.334212 3.384739 2.277152 2.212301 1.088129 4.693443 3.098405 5.095951 4.454567 2.948742 4.261843 0.000000 5.310362 6.579403 2.895561 2.197125 3.503192 4.220509 4.518233 1.095169 3.987942 2.183306 3.471962 5.394444 2.910217 5.581462 0.000000 6.624101 5.973733 4.480664 3.475531 2.192270 4.260101 2.973870 3.988064 1.095288 3.464923 2.178378 5.553814 5.470747 3.051385 5.083192 0.000000 7.369529 8.095598 4.688369 3.408534 3.925422 5.673410 5.332679 2.165856 3.449504 1.095677 2.184939 7.076125 5.100099 6.188236 2.508474 4.354498 0.000000 7.878131 7.865837 5.268717 3.899719 3.431562 5.692032 4.774955 3.453906 2.169005 2.183090 1.095290 7.140413 6.048612 5.255402 4.358311 2.510484 2.494651 0.000000 0.993509 2.409953 3.695991 5.067857 5.490447 3.223560 4.515736 6.200446 6.910228 7.452294 7.757025 1.978506 3.366457 4.922097 6.276672 7.466050 8.362745 8.833174 0.000000 C9H7NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:11,10,9,8,7,5,4,6,12,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:19OO1NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s8;s9s10;s1s2s6;s3;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; 2.8163158 0.5446392 0.4563810 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= 3741 NPrTT= 19579 LenC2= 3505 LenP2D= 12612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.94D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -551.459663632231 -551.525100634457 -0.065437002227 -551.579002494574 -0.053901860117 -551.129746509746 0.449255984828 -551.654515745073 -0.524769235327 -551.678886148584 -0.024370403511 -551.688876972322 -0.009990823738 -551.689258946806 -0.000381974484 -551.689289316288 -0.000030369482 -551.689294547834 -0.000005231546 -551.689287972484 0.000006575350 -551.689288013224 -0.000000040740 -551.689288082078 -0.000000068854 -551.689288098952 -0.000000016874 -551.689288111941 -0.000000012989 -551.689288112316 -0.000000000375 -551.689288112330 -0.000000000014 -551.689288112329 0.000000000001 -551.689288112 18 5.490702988136e+02 -2.545692759773e+03 8.158601616049e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 402653184 MDV= 361668366 LenX= 361668366 LenY= 361649969 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146454. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.44D-15 1.67D-09 XBig12= 6.48D+02 1.82D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.44D-15 1.67D-09 XBig12= 1.44D+02 2.63D+00. 57 vectors produced by pass 2 Test12= 6.44D-15 1.67D-09 XBig12= 1.14D+00 1.59D-01. 57 vectors produced by pass 3 Test12= 6.44D-15 1.67D-09 XBig12= 8.63D-04 4.56D-03. 49 vectors produced by pass 4 Test12= 6.44D-15 1.67D-09 XBig12= 1.46D-07 5.38D-05. 11 vectors produced by pass 5 Test12= 6.44D-15 1.67D-09 XBig12= 7.58D-12 3.57D-07. 2 vectors produced by pass 6 Test12= 6.44D-15 1.67D-09 XBig12= 8.10D-16 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 290 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.207 -1.748 111.622 0.005 -0.008 43.253 409.785 -5.693 258.500 0.011 -0.022 62.542 (Enter /mnt/data/applications/G09/g09/l716.exe) PT548.400S Wed Jun 7 11:30:52 2017 -18.81429 -18.76728 -14.05514 -10.04347 -9.95866 -9.95430 -9.91903 -9.91747 -9.91485 -9.91468 -9.91371 -9.90874 -1.01553 -0.93743 -0.91325 -0.77536 -0.72920 -0.69341 -0.67286 -0.61760 -0.56685 -0.54530 -0.53123 -0.49989 -0.47140 -0.43697 -0.41487 -0.41117 -0.40638 -0.39651 -0.38311 -0.37331 -0.37143 -0.34739 -0.32671 -0.30910 -0.30507 -0.28017 -0.26206 -0.23937 -0.21551 -0.19880 -0.09275 -0.03235 -0.01799 0.02981 0.05058 0.07010 0.09392 0.10631 0.12105 0.12291 0.12859 0.13687 0.14170 0.15259 0.17990 0.19850 0.20982 0.21854 0.23844 0.25400 0.25729 0.27877 0.27916 0.28416 0.29136 0.31511 0.33161 0.33810 0.34889 0.36556 0.36852 0.37133 0.37896 0.38055 0.39227 0.40660 0.41499 0.42618 0.43015 0.43572 0.46407 0.46543 0.47516 0.50386 0.52738 0.54544 0.56753 0.58254 0.59829 0.60602 0.62645 0.66514 0.67506 0.69866 0.70853 0.73020 0.74729 0.79123 0.79430 0.81523 0.83989 0.86631 0.90717 0.91948 0.96034 0.97376 0.97990 0.99627 1.04474 1.06072 1.13006 1.13884 1.18023 1.20727 1.27857 1.31711 1.44463 1.47400 1.59643 1.70021 22.25306 22.41273 22.52296 22.56098 22.57272 22.62613 22.66907 22.72558 22.77152 31.50025 41.45463 41.53342 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C C C H H H H H H H -0.467358 -0.230129 -0.457392 0.239094 0.284876 0.279875 -0.472200 -0.352186 -0.403106 -0.205658 -0.244145 0.082962 0.339509 0.282634 0.237981 0.244059 0.226118 0.226403 0.388662 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.078696 -0.230129 -0.117883 0.239094 0.284876 0.279875 -0.189565 -0.114205 -0.159047 0.020460 -0.017743 0.082962 0.00000 4.97975763e-01 -1.02000528e+00 1.29981357e-04 1.96207173e+02 -1.74836497e+00 1.11622356e+02 4.51277643e-03 -7.62768648e-03 4.32528156e+01 -11.4812 -0.0009 -0.0008 0.0001 2.6078 5.0895 86.3774 95.5410 137.8199 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 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 86.3765 95.5406 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