Gaussian 09 GINC-KIMIK2062 CBGUSER 000029244 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 178.08189999999996 0 1 AuxInfo=1/0/N:13,12,11,10,8,9,6,7,5,3,4,2,1/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,10.1,11.1,12.1/rA:16OO1O1O1NN2NC3C3C3C3C3C3HHH/rB:;;;s1s2;s1;s3s4;s5;s6s8;s7s9;s8;s10;s11s12;s11;s12;s13;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29767.inp" -scrdir="/scratch/" chk=000029244.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 000029244 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 6 7 8 8 9 10 11 11 12 12 13 5 6 5 7 7 8 9 10 9 11 10 12 13 14 13 15 16 1.424 1.3853 1.2511 1.2589 1.2588 1.3303 1.3408 1.4117 1.4444 1.3896 1.4069 1.4105 1.4079 1.0812 1.4267 1.0902 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 1 1 2 1 3 3 4 5 5 9 6 6 8 7 7 9 8 8 13 10 10 13 11 11 12 1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 2 8 8 9 4 10 10 9 11 11 8 10 10 9 12 12 13 14 14 13 15 15 12 16 16 107.935 116.1745 108.4017 135.4236 107.5686 121.3757 119.3077 119.3166 106.8829 127.0616 126.0555 109.2118 129.824 120.9642 122.3526 123.8381 113.8093 111.9268 125.1695 122.9037 123.5611 119.7798 116.6591 123.6831 118.3141 118.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 1 1 2 2 1 1 3 3 4 4 5 5 11 11 5 5 9 9 6 6 8 8 7 7 9 9 8 8 14 14 10 10 15 15 1 1 1 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 6 8 8 8 8 9 9 10 10 10 10 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 2 8 9 9 11 9 11 8 10 9 12 9 12 6 10 6 10 13 14 13 14 7 12 7 12 13 15 13 15 12 16 12 16 11 16 11 16 179.9286 0.0253 -0.0188 -0.021 179.9769 -179.8974 0.1006 0.0061 -179.991 179.9248 0.0069 -0.0999 179.9822 0.0097 -179.9929 -179.9883 0.0092 -179.9971 -0.0009 0.0005 179.9967 0.0544 179.9799 -179.9424 -0.017 179.9414 -0.0569 0.0172 -179.9811 -0.0008 -179.9971 -179.997 0.0067 -0.0088 179.9875 179.9896 -0.0141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 100 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 16 16 16 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= 3570 NPrTT= 19197 LenC2= 3321 LenP2D= 12107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.75D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01537 0.01609 0.01807 0.01835 0.01851 0.01881 0.01935 0.01993 0.02049 0.02105 0.02174 0.02299 0.04819 0.09822 0.15186 0.15989 0.16099 0.19357 0.21962 0.22751 0.24974 0.25164 0.25295 0.25771 0.27564 0.28688 0.34754 0.34906 0.35806 0.37667 0.39316 0.41217 0.41305 0.43938 0.45085 0.45803 0.49905 0.53703 0.54149 0.72394 0.80296 0.82086 RFO step: Lambda=-2.59705327D-06. 1 2 0.00071494 0.00000050 0.00000117 0.00000107 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.04668 2.64192 2.38051 2.44447 2.43478 2.58180 2.58321 2.79058 2.74189 2.69078 2.72489 2.63363 2.63518 2.06662 2.71396 2.06742 2.06654 1.88438 2.10930 1.79479 2.37909 1.86479 2.17744 2.05653 2.04921 1.91286 2.21601 2.15432 1.96796 2.27519 2.04004 2.11774 2.07688 2.08857 2.04547 2.09998 2.13773 2.12296 2.05631 2.10392 2.11502 2.09320 2.07497 3.14159 0.00003 -0.00003 -0.00002 3.14156 -3.14157 0.00001 0.00002 3.14157 3.14157 0.00000 0.00043 -3.14114 0.00000 -3.14156 -3.14158 0.00004 3.14158 0.00001 -0.00003 3.14158 0.00002 3.14159 3.14158 -0.00004 3.14158 -0.00003 0.00002 3.14158 0.00001 -3.14158 3.14158 -0.00001 0.00000 3.14159 -3.14157 0.00002 0.00021 0.00018 0.00045 0.00053 0.00054 0.00051 0.00037 -0.00015 -0.00016 -0.00014 -0.00005 0.00000 0.00004 0.00003 -0.00002 0.00003 -0.00002 -0.00009 0.00034 0.00000 -0.00034 0.00009 0.00004 -0.00013 0.00009 0.00002 0.00000 -0.00001 -0.00002 0.00006 -0.00004 0.00000 -0.00013 0.00013 0.00009 -0.00008 -0.00001 -0.00013 -0.00005 0.00017 -0.00004 -0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 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 0.00034 -0.00017 0.00042 0.00051 0.00044 0.00051 0.00031 0.00021 0.00012 0.00004 0.00009 0.00024 -0.00001 0.00010 0.00017 -0.00002 -0.00002 0.00036 0.00073 -0.00029 -0.00044 -0.00022 -0.00026 0.00037 -0.00011 -0.00002 0.00019 -0.00018 0.00017 -0.00012 -0.00005 -0.00041 0.00022 0.00019 0.00032 -0.00028 -0.00004 -0.00016 -0.00022 0.00037 -0.00012 -0.00004 0.00016 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00034 0.00033 -0.00034 -0.00035 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00029 0.00068 0.00033 0.00041 0.00046 0.00067 0.00057 -0.00052 -0.00065 -0.00036 -0.00016 -0.00027 0.00006 0.00002 -0.00022 0.00011 -0.00005 -0.00080 0.00088 0.00037 -0.00125 0.00057 0.00043 -0.00092 0.00048 0.00008 -0.00005 -0.00003 -0.00023 0.00044 -0.00021 0.00035 -0.00088 0.00054 0.00023 -0.00028 0.00005 -0.00044 -0.00033 0.00077 -0.00008 -0.00009 0.00018 -0.00003 -0.00008 0.00007 0.00006 0.00005 -0.00001 -0.00002 -0.00004 -0.00003 -0.00013 -0.00013 0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 0.00003 -0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00063 0.00051 0.00075 0.00091 0.00090 0.00118 0.00088 -0.00032 -0.00053 -0.00032 -0.00007 -0.00003 0.00006 0.00012 -0.00004 0.00009 -0.00007 -0.00043 0.00161 0.00008 -0.00169 0.00035 0.00017 -0.00055 0.00038 0.00006 0.00015 -0.00021 -0.00006 0.00033 -0.00026 -0.00006 -0.00066 0.00072 0.00055 -0.00056 0.00001 -0.00060 -0.00055 0.00115 -0.00021 -0.00013 0.00034 -0.00002 -0.00007 0.00006 0.00004 0.00005 -0.00002 -0.00001 -0.00004 -0.00002 0.00021 0.00020 -0.00030 -0.00032 0.00000 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00003 -0.00002 0.00000 3.04731 2.64243 2.38126 2.44538 2.43568 2.58298 2.58409 2.79027 2.74136 2.69046 2.72482 2.63360 2.63523 2.06674 2.71392 2.06751 2.06647 1.88395 2.11091 1.79487 2.37740 1.86514 2.17761 2.05598 2.04959 1.91292 2.21616 2.15411 1.96789 2.27552 2.03977 2.11767 2.07622 2.08929 2.04603 2.09942 2.13774 2.12236 2.05576 2.10507 2.11481 2.09306 2.07531 3.14157 -0.00004 0.00004 0.00002 -3.14157 -3.14159 0.00000 -0.00003 3.14155 -3.14141 0.00019 0.00012 -3.14146 0.00000 -3.14158 -3.14159 0.00001 3.14159 -0.00001 -0.00001 3.14158 0.00001 -3.14159 3.14159 -0.00001 3.14158 -0.00001 0.00000 -3.14159 -0.00001 3.14158 -3.14159 -0.00001 0.00001 -3.14157 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000538 0.000146 0.003256 0.000715 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.065706e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 4 5 6 7 8 8 9 10 11 11 12 12 13 5 6 5 7 7 8 9 10 9 11 10 12 13 14 13 15 16 1.6122 1.398 1.2597 1.2936 1.2884 1.3662 1.367 1.4767 1.4509 1.4239 1.442 1.3937 1.3945 1.0936 1.4362 1.094 1.0936 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0005|-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 = 0.0|-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 5 1 1 2 1 3 3 4 5 5 9 6 6 8 7 7 9 8 8 13 10 10 13 11 11 12 1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 2 8 8 9 4 10 10 9 11 11 8 10 10 9 12 12 13 14 14 13 15 15 12 16 16 107.9672 120.8542 102.8337 136.312 106.8446 124.7583 117.8306 117.4111 109.5988 126.968 123.4332 112.7557 130.3588 116.8855 121.3373 118.9965 119.6662 117.197 120.3201 122.4829 121.6367 117.8177 120.5457 121.1815 119.9313 118.8872 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 6 6 5 1 1 2 2 1 1 3 3 4 4 5 5 11 11 5 5 9 9 6 6 8 8 7 7 9 9 8 8 14 14 10 10 15 1 1 1 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 6 8 8 8 8 9 9 10 10 10 10 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 2 8 9 9 11 9 11 8 10 9 12 9 12 6 10 6 10 13 14 13 14 7 12 7 12 13 15 13 15 12 16 12 16 11 16 11 179.9996 0.0016 -0.0015 -0.001 -180.0017 -179.9986 0.0007 0.0009 179.9989 -180.0015 -0.0001 0.0244 -179.9742 0.0001 -179.9982 -179.9992 0.0025 179.9992 0.0003 -0.0016 179.9995 0.0014 -180.0001 179.9993 -0.0021 179.9995 -0.0019 0.001 -180.0005 0.0003 180.0007 -180.0008 -0.0004 0.0 -180.0004 -179.9985 -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 0 178.08189999999996 AuxInfo=1/0/N:13,12,11,10,8,9,6,7,5,3,4,2,1/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,10.1,11.1,12.1/rA:16OO1O1O1NN2NC3C3C3C3C3C3HHH/rB:;;;s1s2;s1;s3s4;s5;s6s8;s7s9;s8;s10;s11s12;s11;s12;s13;/rC:;;;;;;;;;;;;;;;; 0.000000 2.272639 0.000000 5.594745 7.057750 0.000000 4.117816 6.057659 2.195353 0.000000 1.424044 1.251090 5.822255 4.825821 0.000000 1.385295 3.424814 4.279195 2.736629 2.271980 0.000000 4.357693 5.944267 1.258874 1.258833 4.695380 3.025408 0.000000 2.234639 2.388709 4.787193 4.225331 1.330291 2.271255 3.788476 0.000000 2.199537 3.476125 3.599977 2.782432 2.229834 1.340763 2.469409 1.444438 0.000000 3.583453 4.776835 2.305965 2.306034 3.559981 2.488616 1.411696 2.481324 1.406918 0.000000 3.591956 3.067604 5.136221 5.131786 2.434882 3.608105 4.398995 1.389559 2.525855 2.987305 0.000000 4.491559 5.094435 2.814296 3.614520 4.027340 3.663360 2.489944 2.719973 2.360298 1.410463 2.499169 0.000000 4.493315 4.420103 4.240577 4.805948 3.603870 4.082826 3.806385 2.318227 2.768909 2.499992 1.407907 1.426738 0.000000 4.172491 3.005950 6.194578 6.194289 2.819648 4.466832 5.480108 2.197838 3.521725 4.068413 1.081168 3.486166 2.192011 0.000000 5.540576 6.173835 2.554841 3.994966 5.117484 4.613325 2.747368 3.807348 3.367188 2.169186 3.446287 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0.24507 0.64161 -0.43546 -0.00479 -0.01059 -1.01163 1.99255 -0.47102 -1.33696 -0.00119 -0.04778 -2.45349 -1.51555 0.00252 0.18363 -0.56151 0.00149 0.87096 -0.03434 0.00114 0.56692 -0.00008 0.09396 -1.07837 -0.26695 -0.52031 -0.67618 -0.15987 -1.38144 0.23681 0.42370 0.83832 0.55000 0.34252 0.24242 -3.59667 -0.29156 -0.85900 1.91682 2.44248 -1.22621 -0.02768 -0.06029 -0.41875 -0.15203 -0.09652 -0.10863 -0.00821 -0.06051 0.02224 -0.02934 -0.08502 -0.09412 -0.03066 -0.01068 -0.00730 -0.03028 0.02787 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13286 0.85852 1.00466 0.92240 0.98920 1.03868 1.26377 0.16955 0.25932 0.42579 1.13271 0.85884 0.99006 0.92466 0.86611 1.30281 1.13875 0.17688 0.41881 0.38048 1.13269 0.85887 0.98600 0.92224 0.99766 1.26819 1.05016 0.23608 0.38349 0.36482 1.13272 0.85881 0.99160 0.92534 1.38624 0.88875 1.02961 0.42803 0.16428 0.35273 1.15944 0.83053 0.88208 0.61798 0.98707 0.92856 1.07933 0.05979 0.17129 0.32488 1.16023 0.82961 0.94012 0.81998 0.74314 1.08666 0.93573 0.02603 0.18076 0.26541 1.15950 0.83053 0.89533 0.58314 0.99992 0.98044 0.99805 0.14280 0.08548 0.30767 1.17410 0.81400 0.76423 0.25406 0.85512 0.93130 0.89506 -0.09833 -0.13242 0.20139 1.17423 0.81381 0.77234 0.36150 0.94357 0.86426 0.84600 0.02995 0.05717 0.22598 1.17423 0.81398 0.76572 0.28902 0.83953 0.92340 0.86686 -0.10651 -0.15260 0.20046 1.17438 0.81408 0.76011 0.54554 0.96938 0.91218 0.73707 0.16335 0.09449 0.19875 1.17443 0.81402 0.76120 0.57695 0.96529 0.91567 0.71422 0.14597 0.08843 0.19883 1.17439 0.81417 0.75733 0.53250 0.89694 0.95572 0.75707 -0.11441 0.12349 0.24111 0.50959 0.19067 0.50731 0.19737 0.51417 0.23216 1.9166 6.3634 -0.0026 6.6458 -93.2215 -70.1475 -71.1158 -0.7660 0.0003 -0.0020 -15.0599 8.0141 7.0458 -0.7660 0.0003 -0.0020 15.2678 40.7842 0.0031 9.0131 21.1699 -0.0566 -0.6295 -8.7688 0.0067 0.0080 -2147.1485 -770.0609 -65.7295 11.7192 0.0375 -9.4976 -0.0083 -0.0004 -0.0022 -425.9530 -292.0267 -158.9867 -0.0028 -0.0036 -0.1995 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.08189999999996 AuxInfo=1/0/N:13,12,11,10,8,9,6,7,5,3,4,2,1/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,10.1,11.1,12.1/rA:16OO1O1O1NN2NC3C3C3C3C3C3HHH/rB:;;;s1s2;s1;s3s4;s5;s6s8;s7s9;s8;s10;s11s12;s11;s12;s13;/rC:;;;;;;;;;;;;;;;; 0.000000 2.503866 0.000000 5.711109 7.204090 0.000000 4.157482 6.225590 2.287731 0.000000 1.612235 1.259712 5.974154 4.975754 0.000000 1.398043 3.612201 4.388555 2.763044 2.438115 0.000000 4.445625 6.099358 1.293558 1.288428 4.847028 3.102953 0.000000 2.333326 2.437722 4.838849 4.266430 1.366229 2.346964 3.839860 0.000000 2.220524 3.555696 3.695287 2.821159 2.302539 1.366977 2.544552 1.450945 0.000000 3.641407 4.842179 2.374358 2.364861 3.630616 2.549652 1.476713 2.465091 1.441951 0.000000 3.741880 3.144832 5.070138 5.116497 2.496767 3.692938 4.364955 1.423900 2.531662 2.889181 0.000000 4.620934 5.198712 2.757229 3.622156 4.144040 3.765144 2.473510 2.789104 2.451687 1.393657 2.465956 0.000000 4.664395 4.507785 4.193228 4.834531 3.707900 4.213470 3.810205 2.405637 2.860817 2.470744 1.394476 1.436167 0.000000 4.299456 2.996599 6.140954 6.186836 2.801483 4.536508 5.458551 2.189910 3.513742 3.982625 1.093610 3.472079 2.185991 0.000000 5.641960 6.288708 2.373949 3.918603 5.236811 4.670341 2.640002 3.883135 3.432807 2.135937 3.453394 1.094033 2.203758 4.377550 0.000000 5.713078 5.278807 4.807241 5.777224 4.635267 5.306872 4.658745 3.408147 3.953829 3.444195 2.159220 2.185379 1.093565 2.527569 2.520516 0.000000 1.5425916 0.6285636 0.4465903 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= 133 133 133 133 133 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3570 NPrTT= 19197 LenC2= 3310 LenP2D= 12002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.58D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -694.111251265426 -694.113421376694 -0.002170111268 -693.064771051734 1.048650324960 -694.115673021739 -1.050901970005 -694.069125562075 0.046547459664 -694.444043778873 -0.374918216797 -694.311007380856 0.133036398016 -694.467090153439 -0.156082772582 -694.501178811836 -0.034088658398 -694.515851287962 -0.014672476126 -694.518040354883 -0.002189066921 -694.518610336558 -0.000569981675 -694.518626695209 -0.000016358651 -694.518633387698 -0.000006692489 -694.518603380607 0.000030007091 -694.518600235323 0.000003145284 -694.518603453135 -0.000003217812 -694.518603773338 -0.000000320203 -694.518603800502 -0.000000027164 -694.518603812763 -0.000000012261 -694.518603833146 -0.000000020383 -694.518603833541 -0.000000000395 -694.518603833594 -0.000000000053 -694.518603833607 -0.000000000013 -694.518603834 24 6.927008361997e+02 -3.166921850080e+03 1.009193162227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759896. IVT= 75702 IEndB= 75702 NGot= 402653184 MDV= 359178897 LenX= 359178897 LenY= 359159960 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.54035094e-01 2.50357301e+00 -1.01773603e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 -0.007132352 -0.035704866 -0.000035797 0.031998719 0.014800009 -0.000035037 -0.037850282 0.036061246 0.000065885 0.014105426 -0.044452977 -0.000016832 0.043301216 0.002734017 0.000133551 -0.032637207 -0.039315095 -0.000010007 -0.008420129 -0.002960953 -0.000080883 -0.016307713 0.011169431 -0.000051939 0.018881993 -0.005103052 -0.000024318 0.024303100 0.043417641 0.000078543 -0.029766847 0.013672233 -0.000001697 -0.011630730 -0.004551335 -0.000013804 0.011093366 0.008123506 -0.000020139 0.007374045 0.001249260 0.000001420 -0.005215731 -0.002437933 0.000003647 -0.002096874 0.003298868 0.000007405 0.044452977 0.018720086 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -694.543672686507 -694.543812040628 -0.000139354121 -694.543745707901 0.000066332727 -694.543807165538 -0.000061457637 -694.543801873708 0.000005291829 -694.543820656293 -0.000018782585 -694.543820809470 -0.000000153177 -694.543820825928 -0.000000016458 -694.543820828102 -0.000000002174 -694.543820829300 -0.000000001198 -694.543820829437 -0.000000000137 -694.543820829444 -0.000000000007 -694.543820829454 -0.000000000011 -694.543820829 13 6.917333469528e+02 -3.133445469678e+03 9.933135054791e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759896. IVT= 75702 IEndB= 75702 NGot= 402653184 MDV= 359178897 LenX= 359178897 LenY= 359159960 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13301 0.85846 1.01482 0.93137 0.94462 1.02756 1.24819 0.18024 0.31710 0.44639 1.13277 0.85877 0.99741 0.92882 0.88712 1.23212 1.16273 0.18538 0.39253 0.38714 1.13277 0.85881 0.99164 0.93093 1.01285 1.22124 1.04991 0.26041 0.37323 0.37388 1.13280 0.85876 0.99693 0.93268 1.37886 0.87075 1.02503 0.43650 0.17049 0.35932 1.15962 0.83047 0.88086 0.67592 0.95266 0.91439 1.04725 0.03900 0.22913 0.32902 1.16033 0.82956 0.94534 0.83926 0.76190 1.04251 0.92295 0.02591 0.17820 0.26898 1.15965 0.83048 0.89334 0.64298 0.98114 0.95945 0.97464 0.14857 0.08028 0.31314 1.17420 0.81408 0.76122 0.30632 0.83923 0.91791 0.87764 -0.10247 -0.14853 0.21431 1.17429 0.81388 0.76857 0.39626 0.92605 0.85130 0.84231 0.03028 0.02338 0.22712 1.17435 0.81396 0.76544 0.35170 0.80921 0.91617 0.85511 -0.11476 -0.16938 0.21100 1.17440 0.81409 0.75918 0.54432 0.96689 0.89262 0.74715 0.15780 0.07897 0.21038 1.17442 0.81402 0.76011 0.58902 0.96886 0.91497 0.71690 0.13966 0.08354 0.19953 1.17440 0.81417 0.75703 0.53736 0.89875 0.95453 0.75451 -0.09064 0.12523 0.23548 0.50693 0.21079 0.50299 0.19644 0.51115 0.23267 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N N N C C C C C C H H H -0.101752 -0.164783 -0.205673 -0.162109 -0.058326 0.025056 0.016323 0.346103 -0.053433 0.387196 -0.345804 -0.361014 -0.160811 0.282275 0.300577 0.256175 0.00000 7.23147139e-01 2.42475114e+00 -7.18961817e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8381 6.1631 -0.0002 6.4314 -91.7240 -70.1064 -71.7957 -0.4048 0.0007 0.0011 -13.8487 7.7690 6.0797 -0.4048 0.0007 0.0011 16.0646 40.2271 0.0025 6.3429 19.1348 0.0007 -1.4788 -8.6487 0.0014 -0.0024 -2184.4851 -799.4760 -66.8764 23.8961 -0.0052 3.7834 0.0018 -0.0030 -0.0033 -444.0763 -303.7531 -165.0018 0.0073 0.0043 4.1569 0 -694.5438208 3.221E-9 2.2E-4 -10.2961388,5.7760599,4.5200789,-0.3009226,0.0004955,0.0008189 C01 [X(C6H3N3O4)] 0.7231471 2.4247511 -0.0000719 @ 0.000012436 -0.000239395 -0.000002189 0.000407717 0.000342318 -0.000000254 -0.000409911 0.000343277 -0.000019603 0.000005911 -0.000539849 -0.000020257 0.000091315 -0.000574871 0.000002198 -0.000031833 -0.000272552 0.000001402 0.000554699 0.000237179 0.000056184 -0.000399718 0.000445197 0.000001741 -0.000094868 0.000398937 -0.000002615 0.000070952 -0.000001947 -0.000012473 -0.000098232 -0.000183736 -0.000002294 -0.000082850 0.000159530 -0.000004848 -0.000022971 0.000010215 0.000001699 0.000039025 -0.000016614 0.000000141 -0.000072302 -0.000085260 0.000000532 0.000030631 -0.000022429 0.000000638 178.08189999999996 AuxInfo=1/0/N:13,12,11,10,8,9,6,7,5,3,4,2,1/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,10.1,11.1,12.1/rA:16OO1O1O1NN2NC3C3C3C3C3C3HHH/rB:;;;s1s2;s1;s3s4;s5;s6s8;s7s9;s8;s10;s11s12;s11;s12;s13;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000029244 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H3N3O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 178.08189999999996 0 1 AuxInfo=1/0/N:13,12,11,10,8,9,6,7,5,3,4,2,1/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,10.1,11.1,12.1/rA:16OO1O1O1NN2NC3C3C3C3C3C3HHH/rB:;;;s1s2;s1;s3s4;s5;s6s8;s7s9;s8;s10;s11s12;s11;s12;s13;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8651.inp" -scrdir="/scratch/" chk=000029244-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 000029244 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 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 (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| 0.000579 0.000224 0.004953 0.001055 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.859795e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 753.8548215556 136 324 136 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.08189999999996 AuxInfo=1/0/N:13,12,11,10,8,9,6,7,5,3,4,2,1/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,10.1,11.1,12.1/rA:16OO1O1O1NN2NC3C3C3C3C3C3HHH/rB:;;;s1s2;s1;s3s4;s5;s6s8;s7s9;s8;s10;s11s12;s11;s12;s13;/rC:;;;;;;;;;;;;;;;; 0.000000 2.503866 0.000000 5.711108 7.204090 0.000000 4.157482 6.225590 2.287730 0.000000 1.612234 1.259711 5.974154 4.975755 0.000000 1.398042 3.612200 4.388555 2.763044 2.438115 0.000000 4.445624 6.099357 1.293558 1.288428 4.847028 3.102953 0.000000 2.333325 2.437722 4.838848 4.266430 1.366229 2.346964 3.839860 0.000000 2.220524 3.555695 3.695287 2.821159 2.302540 1.366977 2.544552 1.450944 0.000000 3.641407 4.842179 2.374358 2.364862 3.630616 2.549652 1.476713 2.465091 1.441951 0.000000 3.741879 3.144831 5.070138 5.116498 2.496767 3.692937 4.364956 1.423899 2.531662 2.889181 0.000000 4.620934 5.198712 2.757229 3.622157 4.144041 3.765144 2.473510 2.789104 2.451687 1.393657 2.465957 0.000000 4.664395 4.507785 4.193228 4.834532 3.707900 4.213471 3.810206 2.405638 2.860818 2.470745 1.394477 1.436168 0.000000 4.299456 2.996599 6.140954 6.186837 2.801484 4.536508 5.458552 2.189911 3.513742 3.982625 1.093610 3.472080 2.185991 0.000000 5.641959 6.288708 2.373949 3.918603 5.236811 4.670340 2.640002 3.883134 3.432806 2.135936 3.453394 1.094033 2.203757 4.377550 0.000000 5.713078 5.278808 4.807241 5.777224 4.635268 5.306872 4.658745 3.408147 3.953828 3.444195 2.159221 2.185378 1.093565 2.527570 2.520516 0.000000 C6H3N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.08189999999996 AuxInfo=1/0/N:13,12,11,10,8,9,6,7,5,3,4,2,1/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,10.1,11.1,12.1/rA:16OO1O1O1NN2NC3C3C3C3C3C3HHH/rB:;;;s1s2;s1;s3s4;s5;s6s8;s7s9;s8;s10;s11s12;s11;s12;s13;/rC:;;;;;;;;;;;;;;;; 1.5425915 0.6285636 0.4465903 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= 3570 NPrTT= 19197 LenC2= 3310 LenP2D= 12002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.58D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -694.135710335700 -694.112453983175 0.023256352525 -692.347086783505 1.765367199670 -694.082869541576 -1.735782758071 -694.022816282678 0.060053258898 -694.426139183501 -0.403322900823 -694.212350485668 0.213788697832 -694.485036427352 -0.272685941683 -694.524657484321 -0.039621056970 -694.538432828329 -0.013775344008 -694.542185523721 -0.003752695392 -694.543683843879 -0.001498320157 -694.543787994108 -0.000104150229 -694.543792384955 -0.000004390847 -694.543823741747 -0.000031356792 -694.543822787230 0.000000954517 -694.543823748051 -0.000000960821 -694.543823855437 -0.000000107387 -694.543823930042 -0.000000074605 -694.543823955937 -0.000000025895 -694.543823962231 -0.000000006294 -694.543823962896 -0.000000000665 -694.543823962944 -0.000000000049 -694.543823962948 -0.000000000004 -694.543823962956 -0.000000000007 -694.543823963 25 6.917333452969e+02 -3.133445504610e+03 9.933135137945e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760116. IVT= 75922 IEndB= 75922 NGot= 402653184 MDV= 359178677 LenX= 359178677 LenY= 359159740 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= 9316 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44689222. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 8.12D-15 1.96D-09 XBig12= 1.59D+03 3.47D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 8.12D-15 1.96D-09 XBig12= 2.82D+03 2.29D+01. 48 vectors produced by pass 2 Test12= 8.12D-15 1.96D-09 XBig12= 3.04D+01 1.57D+00. 48 vectors produced by pass 3 Test12= 8.12D-15 1.96D-09 XBig12= 2.42D-02 2.42D-02. 48 vectors produced by pass 4 Test12= 8.12D-15 1.96D-09 XBig12= 8.96D-06 3.58D-04. 22 vectors produced by pass 5 Test12= 8.12D-15 1.96D-09 XBig12= 5.26D-10 2.89D-06. 2 vectors produced by pass 6 Test12= 8.12D-15 1.96D-09 XBig12= 2.03D-13 7.01D-08. 1 vectors produced by pass 7 Test12= 8.12D-15 1.96D-09 XBig12= 3.49D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 265 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.659 0.673 125.530 0.002 0.000 37.721 608.066 50.818 402.982 0.015 -0.008 55.237 (Enter /mnt/data/applications/G09/g09/l716.exe) PT492.900S Wed May 3 09:06:55 2017 -18.89953 -18.85199 -18.81750 -18.81504 -14.22995 -14.20733 -14.10746 -10.02169 -10.01669 -10.01394 -9.98665 -9.97949 -9.97496 -1.12734 -1.12405 -1.05898 -0.97194 -0.87996 -0.83714 -0.80279 -0.76833 -0.68803 -0.66096 -0.62294 -0.56623 -0.54140 -0.51208 -0.49886 -0.49571 -0.48911 -0.48399 -0.46887 -0.45195 -0.41176 -0.40421 -0.39882 -0.39079 -0.37957 -0.35040 -0.30708 -0.30461 -0.28590 -0.28229 -0.26784 -0.25180 -0.23634 -0.17492 -0.13721 -0.10967 -0.07753 -0.06763 0.00676 0.03479 0.05304 0.07458 0.07970 0.10402 0.10705 0.13181 0.13770 0.16506 0.18405 0.19587 0.20412 0.21592 0.21698 0.23656 0.27518 0.27768 0.28631 0.30682 0.31168 0.33025 0.33885 0.34334 0.34945 0.35745 0.36135 0.38135 0.40120 0.43522 0.44576 0.45720 0.45737 0.46184 0.48089 0.50920 0.53356 0.53575 0.55154 0.57921 0.58835 0.59656 0.61146 0.63244 0.63749 0.64692 0.66723 0.67233 0.71248 0.72224 0.72799 0.76337 0.80430 0.84472 0.87577 0.89979 0.93239 0.94395 0.95318 1.02219 1.05878 1.06122 1.11005 1.20806 1.32917 1.33874 1.37838 1.40650 1.53495 1.59675 1.69664 1.76015 22.18178 22.49351 22.52636 22.58395 22.60292 22.69674 31.32467 31.35738 31.43876 41.39204 41.43524 41.48658 41.54420 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N N N C C C C C C H H H -0.101751 -0.164780 -0.205673 -0.162112 -0.058325 0.025049 0.016326 0.346071 -0.053431 0.387193 -0.345774 -0.360998 -0.160817 0.282273 0.300570 0.256179 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 O O N N N C C C C C C -0.101751 -0.164780 -0.205673 -0.162112 -0.058325 0.025049 0.016326 0.346071 -0.053431 0.387193 -0.063501 -0.060429 0.095361 0.00000 6.55975325e-01 2.44377707e+00 -7.22360547e-05 1.72659107e+02 6.73311948e-01 1.25530414e+02 1.67799582e-03 -4.23189605e-04 3.77214553e+01 -11.0472 -1.7953 -0.9742 -0.0006 0.0001 0.0006 45.9647 92.6595 172.2109 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 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 45.9165 92.6592 172.2108 188.0063 222.3992 279.7793 332.5042 354.4699 357.4635 413.1166 448.6458 485.7672 547.7074 560.0442 588.5356 655.2384 677.2873 696.1759 717.9376 754.0094 799.2394 829.1534 929.8816 949.8143 983.4463 990.4955 1054.0691 1141.7754 1184.8444 1203.9057 1235.6738 1305.6401 1363.3508 1389.8202 1455.0410 1468.8818 1528.6465 1587.4326 1609.8573 3163.8231 3175.6724 3188.8524 14.1715 13.5132 13.6560 5.2925 6.3225 9.8981 7.8002 9.4753 14.2950 11.7674 10.0987 6.7386 3.8266 9.7169 7.4103 10.1345 8.2028 5.4471 11.6710 10.4958 1.3906 6.8043 8.4758 1.3481 11.7336 1.3557 1.8763 2.7625 1.4828 9.7639 2.4653 3.7917 4.6429 4.1034 3.7444 7.3008 6.9512 9.7221 8.9593 1.0878 1.0923 1.0998 0.0176 0.0684 0.2386 0.1102 0.1843 0.4565 0.5081 0.7015 1.0762 1.1832 1.1976 0.9369 0.6763 1.7957 1.5123 2.5636 2.2170 1.5554 3.5443 3.5158 0.5234 2.7562 4.3181 0.7166 6.6862 0.7836 1.2283 2.1218 1.2265 8.3380 2.2178 3.8083 5.0846 4.6699 4.6707 9.2810 9.5702 14.4345 13.6803 6.4155 6.4901 6.5893 0.7468 1.0093 1.9009 0.0834 0.0185 0.5233 0.6621 0.1019 1.8755 0.0040 0.6300 3.5899 0.0161 8.1230 1.2453 1.9244 0.1038 21.4036 13.5836 14.0447 63.1315 16.3208 5.4036 1.4405 33.5147 2.6461 6.7228 3.9979 6.7708 370.0334 3.0078 7.3816 41.8009 90.1826 3.8575 30.3454 142.6231 144.7716 135.2403 2.2090 4.8724 1.7808 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 0.00 0.00 0.16 0.00 0.00 0.10 0.00 0.00 0.63 0.00 0.00 -0.62 0.00 0.00 0.07 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 -0.14 0.00 0.00 -0.09 0.00 0.00 -0.17 0.00 0.00 -0.18 0.00 0.00 -0.07 0.00 0.00 -0.25 0.00 0.00 -0.27 0.00 0.00 0.52 0.00 0.00 0.26 0.00 0.00 0.31 0.00 0.00 0.12 0.00 0.00 -0.46 0.00 0.00 0.11 0.00 0.00 -0.01 0.00 0.00 -0.26 0.00 0.00 -0.19 0.00 0.00 0.02 0.00 0.00 -0.20 0.00 0.00 -0.16 0.00 0.00 0.17 0.00 0.00 -0.16 0.00 0.00 -0.18 -0.27 0.00 0.00 -0.05 -0.32 0.00 -0.02 -0.37 0.00 0.55 -0.03 0.00 -0.09 -0.08 0.00 -0.24 0.15 0.00 0.16 -0.05 0.00 0.00 0.07 0.00 -0.06 0.19 0.00 -0.03 0.21 0.00 0.02 0.08 0.00 -0.03 0.20 0.00 0.03 0.13 0.00 0.03 0.08 0.00 -0.01 0.25 0.00 0.10 0.14 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