Gaussian 09 GINC-KIMIK2020 CBGUSER 000214301 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.08979999999997 0 1 AuxInfo=1/0/N:12,9,10,11,7,8,6,3,4,5,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:18O1O1N2NNN2C3C3C3C3C3C3HHHHHH/rB:;;;s1s2;s4;s5;s3s4;s7;s8s9;s3s7;s6;s9;s10;s11;s4;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31137.inp" -scrdir="/scratch/" chk=000214301.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000214301 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 4 4 4 5 6 7 7 8 9 9 10 11 12 12 5 5 8 11 6 8 16 7 12 9 11 10 10 13 14 15 17 18 1.2207 1.2216 1.3889 1.3444 1.3725 1.4011 1.0312 1.4601 1.2948 1.4119 1.4159 1.4196 1.3837 1.0974 1.0922 1.1045 1.0957 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 8 1 1 2 4 5 5 9 3 3 4 7 7 10 8 8 9 3 3 7 6 6 17 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 8 16 16 2 7 7 12 9 11 11 4 10 10 10 13 13 9 14 14 7 15 15 17 18 18 118.0865 118.3851 123.1533 118.4617 124.7767 117.7944 117.4289 119.1898 120.4465 120.087 119.4665 112.8663 122.5883 124.5455 119.338 119.3692 121.2928 118.4118 120.0666 121.5216 122.1089 117.1127 120.7784 116.8773 129.5905 113.5321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 8 16 6 6 16 16 1 1 2 2 4 4 5 5 11 11 5 5 9 9 3 3 4 4 7 7 13 13 6 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 8 8 11 11 6 6 8 8 8 8 7 7 7 7 12 12 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 17 4 10 7 15 12 12 3 10 3 10 9 11 9 11 17 18 10 13 10 13 3 15 3 15 9 14 9 14 8 14 8 14 18 -179.9902 0.0045 -0.0004 179.9988 179.9901 0.019 -179.9804 0.0251 -0.0079 179.9976 -0.0181 179.9807 179.983 -0.0182 -179.9556 -0.0342 -179.9977 0.0025 0.0035 -179.9963 179.9976 -0.0016 -0.0036 179.9973 -0.0045 179.9952 179.9895 -0.0107 0.0004 -179.9994 -179.9998 0.0004 179.9339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18798 LenC2= 3264 LenP2D= 11627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.18D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00896 0.01308 0.01600 0.01660 0.01670 0.01677 0.01791 0.01868 0.01990 0.02035 0.02066 0.02152 0.02174 0.03090 0.09732 0.12838 0.15362 0.16000 0.16013 0.16081 0.16272 0.19026 0.21444 0.22381 0.24253 0.24474 0.24993 0.25006 0.25394 0.28097 0.30894 0.33085 0.33902 0.34149 0.34561 0.34847 0.39817 0.41163 0.42739 0.42868 0.44142 0.46161 0.47553 0.50183 0.53032 0.55621 0.73513 0.94828 RFO step: Lambda=-2.60738876D-06. 1 2 3 0.00117584 0.00000256 0.00000000 0.00000405 0.00000321 0.00000321 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 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 2.44891 2.44785 2.59338 2.56017 2.60275 2.62821 1.95099 2.77025 2.47587 2.68099 2.67456 2.69641 2.64426 2.06545 2.06203 2.06630 2.06503 2.08654 2.05528 2.10554 2.14793 2.02971 2.16397 2.05848 2.06073 2.06581 2.09412 2.09436 2.09471 1.98382 2.16099 2.13837 2.07068 2.08462 2.12788 2.05537 2.08884 2.13897 2.12934 2.05151 2.10233 2.03598 2.17626 2.07094 3.14151 0.00001 0.00000 -3.14158 -3.14121 0.00026 -3.14154 -0.00004 0.00017 -3.14151 0.00091 -3.14066 3.14070 -0.00088 3.13932 0.00124 3.14158 0.00002 -0.00003 3.14159 3.14158 -0.00002 0.00001 3.14159 -0.00003 3.14158 -3.14152 0.00008 0.00003 -3.14157 -3.14158 0.00000 -3.13830 -0.00048 -0.00055 0.00018 -0.00025 0.00040 -0.00016 -0.00013 0.00032 -0.00034 0.00009 0.00017 -0.00008 0.00007 0.00005 -0.00003 -0.00004 0.00013 0.00020 0.00002 0.00017 0.00000 -0.00017 0.00013 -0.00006 -0.00007 0.00021 0.00006 0.00011 -0.00018 0.00000 -0.00001 0.00000 0.00011 -0.00005 -0.00007 -0.00005 0.00006 -0.00001 0.00010 -0.00004 -0.00006 0.00021 -0.00007 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00009 -0.00009 0.00009 0.00009 0.00009 -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 -0.00010 -0.00063 -0.00054 0.00017 -0.00004 0.00018 -0.00014 -0.00004 0.00233 -0.00018 -0.00038 -0.00013 -0.00014 0.00045 0.00001 -0.00004 -0.00008 0.00004 0.00042 -0.00009 0.00039 0.00004 -0.00043 0.00069 -0.00034 -0.00039 0.00000 -0.00023 -0.00017 0.00040 -0.00012 0.00016 -0.00004 -0.00021 0.00046 -0.00025 -0.00012 0.00024 -0.00012 -0.00014 0.00013 0.00001 0.00055 -0.00062 0.00007 0.00001 0.00000 0.00001 -0.00001 -0.00008 -0.00006 -0.00002 0.00000 -0.00003 -0.00002 -0.00081 -0.00082 0.00082 0.00081 0.00045 -0.00024 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00065 -0.00078 -0.00090 0.00036 -0.00047 0.00041 -0.00011 -0.00025 -0.00105 -0.00051 0.00040 0.00045 -0.00016 -0.00039 0.00015 -0.00002 0.00007 0.00033 -0.00001 0.00011 -0.00001 0.00016 -0.00015 -0.00009 0.00008 0.00000 0.00061 0.00047 0.00054 -0.00101 -0.00001 -0.00026 0.00028 0.00069 -0.00053 -0.00017 -0.00002 0.00014 -0.00012 0.00049 -0.00028 -0.00021 0.00069 0.00077 -0.00145 0.00017 -0.00002 -0.00004 0.00000 -0.00066 -0.00043 -0.00011 0.00008 -0.00032 -0.00014 -0.00007 -0.00007 0.00006 0.00006 0.00411 -0.00218 0.00000 -0.00002 0.00000 -0.00002 0.00005 0.00000 0.00005 0.00000 0.00006 0.00005 -0.00015 -0.00016 -0.00005 -0.00003 -0.00002 -0.00001 -0.00590 -0.00142 -0.00144 0.00054 -0.00051 0.00059 -0.00025 -0.00029 0.00128 -0.00068 0.00001 0.00032 -0.00030 0.00006 0.00017 -0.00006 -0.00001 0.00036 0.00041 0.00002 0.00038 0.00020 -0.00058 0.00062 -0.00024 -0.00038 0.00061 0.00023 0.00037 -0.00060 -0.00013 -0.00011 0.00023 0.00049 -0.00007 -0.00042 -0.00014 0.00038 -0.00024 0.00034 -0.00015 -0.00019 0.00124 0.00015 -0.00139 0.00018 -0.00002 -0.00003 -0.00001 -0.00074 -0.00049 -0.00012 0.00008 -0.00035 -0.00015 -0.00088 -0.00089 0.00089 0.00088 0.00456 -0.00242 0.00001 -0.00003 0.00002 -0.00002 0.00004 0.00001 0.00003 0.00001 0.00007 0.00005 -0.00015 -0.00017 -0.00006 -0.00005 -0.00002 -0.00001 -0.00654 2.44750 2.44641 2.59392 2.55966 2.60335 2.62796 1.95070 2.77153 2.47519 2.68100 2.67488 2.69611 2.64432 2.06561 2.06197 2.06629 2.06540 2.08694 2.05530 2.10592 2.14813 2.02913 2.16460 2.05824 2.06035 2.06641 2.09435 2.09473 2.09410 1.98370 2.16088 2.13861 2.07117 2.08456 2.12746 2.05523 2.08923 2.13873 2.12968 2.05136 2.10214 2.03721 2.17641 2.06956 -3.14149 -0.00001 -0.00003 -3.14158 3.14124 -0.00024 3.14152 0.00004 -0.00018 3.14152 0.00003 -3.14155 3.14158 0.00000 -3.13931 -0.00118 -3.14159 -0.00001 -0.00001 3.14157 -3.14157 -0.00001 0.00004 -3.14159 0.00004 -3.14156 3.14151 -0.00009 -0.00003 3.14157 3.14158 -0.00001 3.13835 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000548 0.000139 0.005802 0.001175 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.684656e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 4 4 4 5 6 7 7 8 9 9 10 11 12 12 5 5 8 11 6 8 16 7 12 9 11 10 10 13 14 15 17 18 1.2959 1.2953 1.3724 1.3548 1.3773 1.3908 1.0324 1.466 1.3102 1.4187 1.4153 1.4269 1.3993 1.093 1.0912 1.0934 1.0928 1.1041 -DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 8 6 6 8 1 1 2 4 5 5 9 3 3 4 7 7 10 8 8 9 3 3 7 6 6 17 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 8 16 16 2 7 7 12 9 11 11 4 10 10 10 13 13 9 14 14 7 15 15 17 18 18 117.7591 120.6387 123.0675 116.2938 123.9865 117.9422 118.0712 118.362 119.9841 119.9979 120.018 113.6648 123.8154 122.5199 118.6413 119.4402 121.9185 117.7641 119.6819 122.554 122.0022 117.5429 120.4548 116.653 124.6906 118.6561 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 11 11 8 8 8 16 6 6 16 16 1 1 2 2 4 4 5 5 11 11 5 5 9 9 3 3 4 4 7 7 13 13 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 11 11 6 6 8 8 8 8 7 7 7 7 12 12 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 4 10 7 15 12 12 3 10 3 10 9 11 9 11 17 18 10 13 10 13 3 15 3 15 9 14 9 14 8 14 8 14 -180.0047 0.0004 0.0002 -179.9992 180.022 0.0147 180.0027 -0.0022 0.0096 180.0046 0.0522 -179.9468 179.9488 -0.0502 -180.1302 0.0711 -180.0005 0.001 -0.0015 180.0 -180.0006 -0.0013 0.0004 -180.0003 -0.0015 -180.0009 180.004 0.0046 0.002 180.0014 180.0005 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:12,9,10,11,7,8,6,3,4,5,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:18O1O1N2NNN2C3C3C3C3C3C3HHHHHH/rB:;;;s1s2;s4;s5;s3s4;s7;s8s9;s3s7;s6;s9;s10;s11;s4;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.164134 0.000000 4.711906 4.080584 0.000000 6.310557 6.219411 2.324736 0.000000 1.220669 1.221619 3.736848 5.605623 0.000000 6.972058 7.230890 3.593223 1.372490 6.458224 0.000000 2.298742 2.295138 2.415713 4.147423 1.460128 5.015181 0.000000 4.916026 4.879315 1.388868 1.401112 4.210814 2.382274 2.751004 0.000000 2.748197 3.577008 2.826418 3.724720 2.492905 4.238487 1.411858 2.408171 0.000000 4.129724 4.707788 2.463340 2.496828 3.752845 2.858839 2.412985 1.419596 1.383740 0.000000 3.579862 2.736274 1.344428 3.566770 2.491860 4.719242 1.415852 2.344066 2.442261 2.786441 0.000000 8.263210 8.444634 4.625284 2.300806 7.720198 1.294818 6.267973 3.565561 5.532863 4.153657 5.850170 0.000000 2.447149 3.917147 3.923414 4.651490 2.706923 4.949068 2.171987 3.419522 1.097445 2.167177 3.434598 6.231886 0.000000 4.828381 5.691697 3.441703 2.769186 4.653872 2.571632 3.417219 2.182129 2.165146 1.092180 3.877731 3.800630 2.524788 0.000000 3.941674 2.457616 2.093047 4.417778 2.731186 5.663789 2.196581 3.336994 3.450060 3.890856 1.104486 6.718288 4.355653 4.981909 0.000000 6.931358 6.537298 2.460690 1.031174 6.094483 2.120147 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0.00338 0.00343 0.01234 -0.00078 -0.00027 0.00044 -0.00030 0.00003 0.00000 0.00000 0.00108 -0.00109 0.00007 0.00058 0.00031 0.00019 0.00281 0.00006 0.00023 -0.00051 0.00074 -0.01029 -0.00402 -0.00648 -0.00368 0.00685 0.02544 0.02026 0.03659 0.00616 -0.03320 -0.05608 0.00004 -0.01768 0.03865 -0.02229 0.01655 -0.00006 -0.05180 -0.06435 0.01065 0.00001 -0.00001 -0.00004 -0.00004 -0.11645 -0.19662 0.01294 -0.01424 -0.00004 0.00004 0.00005 -0.00020 -0.00014 -0.10330 0.00003 -0.18374 -0.69832 -0.86664 0.24102 0.37130 0.09634 0.40286 -0.30000 0.46448 -0.29994 0.86152 0.00003 -0.19247 1.47703 -0.92433 0.00120 -1.15147 0.40771 0.00002 0.23782 0.00006 -0.22278 0.61396 -0.22213 -0.27182 -0.00018 0.15573 0.00003 -0.22909 0.16553 -0.16501 -0.63043 -0.01471 -0.00045 -0.66576 0.00028 -0.05634 -0.00006 0.03302 0.43123 0.57178 -0.00057 0.43821 -0.12505 0.35988 -0.00086 0.25956 0.65262 0.00124 -0.24625 0.85410 0.43434 0.28758 -0.54367 0.01757 0.46340 -1.33476 -0.00122 1.06222 0.32428 -1.82528 2.00855 0.58981 0.42890 0.07917 0.33626 0.06055 -0.08855 -0.37275 -0.01483 -0.04246 -0.02520 -0.12398 -0.00967 0.01260 0.00354 -0.00154 -0.00825 -0.00267 -0.05938 0.02999 -0.00200 0.00303 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13259 0.85894 0.98091 0.90931 1.31090 0.98940 1.05150 0.39650 0.20659 0.35791 1.13260 0.85894 0.98113 0.91093 1.25170 1.04882 1.05024 0.36025 0.24335 0.35698 1.15973 0.83037 0.88464 0.74500 0.96783 1.10248 0.86357 -0.02983 0.23616 0.30231 1.15916 0.83105 0.83148 0.74475 0.94938 0.95271 1.19400 0.11975 0.13616 0.44907 1.15948 0.83052 0.90065 0.55520 1.03125 0.96986 0.98970 0.18598 0.03458 0.29475 1.15989 0.83026 0.90899 0.71162 0.96688 1.06689 0.84745 -0.05062 0.18893 0.27100 1.17429 0.81405 0.76351 0.35022 0.79014 0.94754 0.87168 -0.05103 -0.20990 0.24025 1.17444 0.81417 0.78139 0.26503 0.83445 0.92033 0.78211 -0.06970 0.11479 0.19116 1.17440 0.81404 0.75951 0.54058 0.93669 0.95564 0.72093 0.01516 0.12197 0.20668 1.17430 0.81417 0.75258 0.50894 0.93651 0.92250 0.78920 0.02912 0.11195 0.23105 1.17441 0.81408 0.76711 0.54823 0.88868 0.96399 0.73261 0.16656 0.16545 0.19074 1.17434 0.81451 0.77435 0.54325 0.88585 0.97372 0.77329 0.08183 0.26024 0.24183 0.50467 0.20618 0.50709 0.20823 0.50398 0.20880 0.48369 0.21093 0.51048 0.25365 0.51482 0.26505 -6.7457 0.1946 0.0004 6.7485 -69.8233 -68.2206 -69.8758 -2.7249 -0.0054 0.0005 -0.5168 1.0860 -0.5692 -2.7249 -0.0054 0.0005 -164.9972 -6.0200 0.0357 -7.3044 22.2530 0.0301 15.7659 0.5704 0.0089 0.0115 -2766.5540 -406.9097 -67.8024 -28.1206 -0.3121 15.8295 -0.0012 -0.1644 -0.0077 -562.3786 -515.8671 -86.3865 -0.0175 -0.0553 -0.0879 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:12,9,10,11,7,8,6,3,4,5,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:18O1O1N2NNN2C3C3C3C3C3C3HHHHHH/rB:;;;s1s2;s4;s5;s3s4;s7;s8s9;s3s7;s6;s9;s10;s11;s4;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.287799 0.000000 4.789848 4.139116 0.000000 6.349470 6.268164 2.312981 0.000000 1.295908 1.295347 3.750226 5.596413 0.000000 7.027991 7.308964 3.598845 1.377318 6.474831 0.000000 2.368283 2.369407 2.422985 4.132129 1.465954 5.026199 0.000000 4.969775 4.933807 1.372359 1.390789 4.209580 2.404937 2.744050 0.000000 2.783479 3.657737 2.844140 3.714960 2.498111 4.255371 1.418718 2.419532 0.000000 4.181422 4.792912 2.469591 2.470619 3.768698 2.859837 2.423602 1.426877 1.399282 0.000000 3.654094 2.784346 1.354783 3.560342 2.495353 4.733300 1.415314 2.334676 2.454566 2.797470 0.000000 8.331768 8.519358 4.619045 2.308247 7.741963 1.310173 6.283063 3.585554 5.563572 4.169509 5.857994 0.000000 2.450878 3.992647 3.936556 4.641069 2.707294 4.968452 2.175249 3.431750 1.092988 2.183996 3.440571 6.271455 0.000000 4.884317 5.787167 3.437835 2.724172 4.680821 2.548278 3.434623 2.183718 2.189030 1.091177 3.886866 3.803675 2.564326 0.000000 4.007368 2.470671 2.097869 4.410568 2.722176 5.671819 2.183463 3.319260 3.448443 3.890880 1.093439 6.716868 4.346846 4.979983 0.000000 6.961595 6.557899 2.421744 1.032420 6.067656 2.124765 4.639628 2.066954 4.486485 3.372070 3.774647 2.579117 5.485166 3.742917 4.423347 0.000000 8.956698 9.353119 5.592861 3.288688 8.487001 2.048216 7.051887 4.451296 6.173890 4.780399 6.773056 1.092768 6.745967 4.189394 7.684616 3.664192 0.000000 8.927197 8.850404 4.772645 2.610649 8.206942 2.140648 6.742231 3.998747 6.218718 4.865136 6.097369 1.104148 7.032584 4.685058 6.828110 2.423311 1.889581 0.000000 3.4592606 0.4174363 0.3724874 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= 127 127 127 127 127 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 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= 18798 LenC2= 3260 LenP2D= 11602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.18D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 127 127 127 127 127 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -600.551952355230 -600.644263098197 -0.092310742966 -600.788246439865 -0.143983341669 -600.792631897659 -0.004385457793 -600.807256286978 -0.014624389320 -600.810099734105 -0.002843447127 -600.811129391672 -0.001029657567 -600.811314593051 -0.000185201379 -600.811318117198 -0.000003524146 -600.811320520596 -0.000002403399 -600.811388327366 -0.000067806769 -600.811388382643 -0.000000055277 -600.811388405318 -0.000000022676 -600.811388426002 -0.000000020683 -600.811388441886 -0.000000015885 -600.811388442917 -0.000000001031 -600.811388443015 -0.000000000098 -600.811388443031 -0.000000000016 -600.811388443030 0.000000000001 -600.811388443 19 5.988165757693e+02 -2.693078826217e+03 8.489408656720e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.65397928e+00 7.65511550e-02 1.65480045e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.036545774 -0.092638843 0.000017372 0.051488927 0.083871720 -0.000010726 -0.015552814 -0.006020947 -0.000005300 0.011113749 -0.007740925 0.000009120 -0.069402719 0.007259588 -0.000003831 0.008168692 -0.001111245 -0.000013268 -0.015025732 0.004529732 -0.000000741 0.002929223 0.022052991 -0.000008457 0.015966442 -0.006164084 0.000004397 -0.019318301 -0.004129359 -0.000000752 0.009918271 0.004301594 -0.000000333 -0.021351404 -0.013536677 0.000081505 -0.000790003 0.002519171 -0.000000281 -0.000840958 0.001262896 -0.000001743 -0.003066523 -0.006243652 -0.000000772 0.003166930 0.000287899 -0.000002874 0.002846229 -0.002358370 -0.000038316 0.003204215 0.013858510 -0.000025001 0.092638843 0.022552922 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -600.825775500445 -600.826521863086 -0.000746362641 -600.826529414954 -0.000007551868 -600.826523475482 0.000005939472 -600.826530509160 -0.000007033678 -600.826596040137 -0.000065530977 -600.826596051472 -0.000000011335 -600.826595998540 0.000000052932 -600.826596110525 -0.000000111984 -600.826596147757 -0.000000037232 -600.826596149795 -0.000000002038 -600.826596149914 -0.000000000119 -600.826596149940 -0.000000000026 -600.826596149939 0.000000000001 -600.826596150 14 5.982767224058e+02 -2.680347452410e+03 8.429817501036e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -18.796745 -18.796491 -14.209482 -14.092170 -14.077859 -14.032428 -10.016101 -9.978775 -9.973732 -9.960178 -9.955543 -9.943488 -1.104714 -0.979588 -0.949197 -0.907017 -0.812558 -0.781387 -0.734036 -0.663138 -0.624844 -0.598755 -0.563192 -0.531156 -0.505639 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0.21113 0.50942 0.24761 0.50970 0.27903 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N N C C C C C C H H H H H H -0.218840 -0.217475 -0.060867 -0.365499 0.029532 0.082836 0.356746 0.188772 -0.247804 -0.273819 -0.405925 -0.499217 0.292852 0.286293 0.293301 0.304873 0.242966 0.211273 0.00000 -2.86895587e+00 8.62986187e-02 -5.30763060e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.2922 0.2193 -0.0013 7.2955 -71.3024 -68.2576 -70.1817 -2.4445 0.0296 0.0011 -1.3885 1.6563 -0.2678 -2.4445 0.0296 0.0011 -174.6288 -5.4611 0.0020 -7.5237 20.7859 -0.0749 14.9663 0.9343 0.0001 -0.0120 -2827.8091 -415.8647 -68.2365 -21.3615 0.8303 11.0623 -0.0062 0.0788 -0.0059 -569.0628 -524.5950 -87.9766 0.0477 0.0630 -1.4196 0 -600.8265961 4.482E-9 2.482E-4 -1.0323281,1.2314435,-0.1991155,-1.8174315,0.0220058,0.0008 C01 [X(C6H6N4O2)] -2.8689559 0.0862986 -0.0005308 @ -0.000258436 0.000409127 0.000080867 -0.000362831 -0.000417430 0.000082105 0.000361195 0.000161121 -0.000006614 0.000386329 0.000150871 0.000025994 0.000933703 -0.000038525 -0.000231043 -0.000654394 0.000066927 0.000000511 0.000091334 -0.000040692 0.000057080 -0.000181636 -0.000051202 0.000022014 -0.000113753 0.000131091 0.000011315 -0.000183323 -0.000016015 -0.000007194 -0.000463827 0.000106742 0.000008044 0.000601491 -0.000457522 -0.000203122 0.000011708 -0.000044452 -0.000000528 0.000042443 0.000000556 -0.000000491 -0.000013233 -0.000042225 -0.000002052 0.000120602 -0.000102567 -0.000000549 -0.000212919 0.000011741 0.000101037 -0.000104454 0.000172454 0.000062627 160.08979999999997 AuxInfo=1/0/N:12,9,10,11,7,8,6,3,4,5,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:18O1O1N2NNN2C3C3C3C3C3C3HHHHHH/rB:;;;s1s2;s4;s5;s3s4;s7;s8s9;s3s7;s6;s9;s10;s11;s4;s12;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000214301 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H6N4O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08979999999997 0 1 AuxInfo=1/0/N:12,9,10,11,7,8,6,3,4,5,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:18O1O1N2NNN2C3C3C3C3C3C3HHHHHH/rB:;;;s1s2;s4;s5;s3s4;s7;s8s9;s3s7;s6;s9;s10;s11;s4;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10179.inp" -scrdir="/scratch/" chk=000214301-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000214301 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000931 0.000248 0.003828 0.001136 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.641284e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 638.2623672990 132 312 132 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:12,9,10,11,7,8,6,3,4,5,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:18O1O1N2NNN2C3C3C3C3C3C3HHHHHH/rB:;;;s1s2;s4;s5;s3s4;s7;s8s9;s3s7;s6;s9;s10;s11;s4;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.287799 0.000000 4.789848 4.139116 0.000000 6.349470 6.268164 2.312981 0.000000 1.295908 1.295346 3.750227 5.596413 0.000000 7.027991 7.308964 3.598846 1.377318 6.474832 0.000000 2.368283 2.369407 2.422985 4.132129 1.465955 5.026199 0.000000 4.969775 4.933807 1.372359 1.390789 4.209580 2.404938 2.744050 0.000000 2.783479 3.657737 2.844140 3.714960 2.498112 4.255370 1.418718 2.419532 0.000000 4.181423 4.792912 2.469592 2.470619 3.768699 2.859836 2.423603 1.426877 1.399282 0.000000 3.654094 2.784346 1.354782 3.560342 2.495354 4.733299 1.415314 2.334675 2.454566 2.797470 0.000000 8.331768 8.519358 4.619046 2.308247 7.741963 1.310173 6.283063 3.585554 5.563572 4.169508 5.857994 0.000000 2.450878 3.992647 3.936556 4.641069 2.707294 4.968452 2.175249 3.431749 1.092988 2.183996 3.440570 6.271455 0.000000 4.884317 5.787167 3.437835 2.724172 4.680822 2.548277 3.434623 2.183718 2.189030 1.091177 3.886866 3.803675 2.564327 0.000000 4.007368 2.470671 2.097869 4.410568 2.722176 5.671820 2.183463 3.319261 3.448444 3.890881 1.093439 6.716868 4.346846 4.979984 0.000000 6.961595 6.557900 2.421745 1.032420 6.067657 2.124765 4.639628 2.066954 4.486485 3.372070 3.774647 2.579116 5.485166 3.742917 4.423347 0.000000 8.956698 9.353119 5.592862 3.288688 8.487001 2.048216 7.051887 4.451296 6.173890 4.780399 6.773055 1.092768 6.745967 4.189394 7.684616 3.664191 0.000000 8.927197 8.850404 4.772646 2.610650 8.206942 2.140648 6.742231 3.998748 6.218718 4.865135 6.097369 1.104147 7.032584 4.685058 6.828111 2.423311 1.889580 0.000000 C6H6N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:12,9,10,11,7,8,6,3,4,5,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:18O1O1N2NNN2C3C3C3C3C3C3HHHHHH/rB:;;;s1s2;s4;s5;s3s4;s7;s8s9;s3s7;s6;s9;s10;s11;s4;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 3.4592597 0.4174363 0.3724874 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= 18798 LenC2= 3260 LenP2D= 11602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.18D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 127 127 127 127 127 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -600.550094291852 -600.643936101249 -0.093841809397 -600.799055210976 -0.155119109727 -600.800828909913 -0.001773698937 -600.775814873229 0.025014036684 -600.823826916812 -0.048012043583 -600.826156529073 -0.002329612260 -600.826517335648 -0.000360806576 -600.826532406238 -0.000015070589 -600.826534784856 -0.000002378618 -600.826596080221 -0.000061295365 -600.826595993820 0.000000086402 -600.826596088673 -0.000000094853 -600.826596148256 -0.000000059583 -600.826596195552 -0.000000047296 -600.826596199457 -0.000000003904 -600.826596199593 -0.000000000137 -600.826596199640 -0.000000000046 -600.826596199641 -0.000000000001 -600.826596200 19 5.982767218671e+02 -2.680347417210e+03 8.429817318443e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 939524096 MDV= 900920408 LenX= 900920408 LenY= 900902543 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712822. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.71D-15 1.75D-09 XBig12= 1.17D+03 3.07D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.71D-15 1.75D-09 XBig12= 5.40D+02 7.27D+00. 54 vectors produced by pass 2 Test12= 6.71D-15 1.75D-09 XBig12= 1.59D+00 2.56D-01. 54 vectors produced by pass 3 Test12= 6.71D-15 1.75D-09 XBig12= 1.64D-03 5.82D-03. 47 vectors produced by pass 4 Test12= 6.71D-15 1.75D-09 XBig12= 3.24D-07 6.71D-05. 14 vectors produced by pass 5 Test12= 6.71D-15 1.75D-09 XBig12= 2.75D-11 7.27D-07. 2 vectors produced by pass 6 Test12= 6.71D-15 1.75D-09 XBig12= 3.04D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 279 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.277 -0.357 100.396 -0.016 -0.001 38.591 542.488 7.581 270.531 -0.076 -0.005 55.875 (Enter /mnt/data/applications/G09/g09/l716.exe) PT498.800S 2017-11-25T11:43:09.000+01:00 -18.79675 -18.79649 -14.20948 -14.09217 -14.07786 -14.03243 -10.01610 -9.97877 -9.97373 -9.96018 -9.95554 -9.94349 -1.10471 -0.97959 -0.94920 -0.90702 -0.81256 -0.78139 -0.73404 -0.66314 -0.62484 -0.59875 -0.56319 -0.53116 -0.50564 -0.48881 -0.46901 -0.46748 -0.43497 -0.42953 -0.42424 -0.41859 -0.39860 -0.37762 -0.37036 -0.29843 -0.28673 -0.26652 -0.26394 -0.25983 -0.24143 -0.23580 -0.22374 -0.13740 -0.08796 -0.08482 -0.03842 0.04099 0.05870 0.06838 0.07936 0.09400 0.10512 0.12422 0.13859 0.14642 0.15380 0.16627 0.17545 0.19189 0.22053 0.23637 0.24028 0.25527 0.26101 0.26168 0.27826 0.29865 0.30211 0.31476 0.31693 0.32865 0.35304 0.36706 0.37444 0.37957 0.39451 0.39623 0.42152 0.42588 0.47372 0.48179 0.50034 0.50285 0.53082 0.53483 0.55158 0.55566 0.57077 0.58684 0.62036 0.62482 0.63369 0.66696 0.67949 0.68333 0.73165 0.73730 0.77322 0.79594 0.81137 0.86177 0.87573 0.89658 0.92335 0.94228 0.98709 1.03145 1.06067 1.07968 1.12711 1.18175 1.22429 1.29001 1.32763 1.36096 1.40665 1.48435 1.54243 1.73590 22.25994 22.42064 22.46846 22.54289 22.59957 22.70142 31.34479 31.38095 31.46135 31.51932 41.45082 41.55132 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N N C C C C C C H H H H H H -0.218838 -0.217472 -0.060866 -0.365501 0.029528 0.082834 0.356744 0.188775 -0.247797 -0.273826 -0.405922 -0.499214 0.292850 0.286294 0.293300 0.304873 0.242966 0.211272 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 N N N C C C C C C -0.218838 -0.217472 -0.060866 -0.060629 0.029528 0.082834 0.356744 0.188775 0.045052 0.012468 -0.112622 -0.044976 0.00000 2.86936146e+00 7.15172705e-02 5.30495990e-04 2.43276715e+02 -3.57462661e-01 1.00396368e+02 -1.62569726e-02 -9.96948675e-04 3.85909260e+01 -6.5191 -0.0006 -0.0003 0.0005 4.5873 8.0828 58.3294 70.1816 124.4067 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.2474 70.1520 124.4055 152.9730 187.0055 234.4689 287.2446 306.2775 421.2527 421.3618 491.4791 496.0814 522.1714 621.0381 660.9646 672.8529 678.8928 751.4673 765.2241 771.5505 853.3331 861.3547 952.7344 953.1376 980.3118 1003.4559 1054.4788 1101.9191 1127.4426 1165.6576 1221.8271 1256.1209 1296.0127 1347.6687 1366.7438 1402.3876 1423.2945 1457.7862 1525.1100 1561.8505 1584.6390 1595.6592 3021.0475 3174.6666 3179.8197 3201.2233 3203.6520 3390.1016 7.0950 6.9593 5.2557 5.6841 2.5446 6.6671 6.5834 7.2608 3.8824 3.8574 7.4145 2.8310 6.8707 8.5136 1.2193 7.1825 4.3696 1.4768 4.2534 8.8451 4.3912 1.4541 1.3874 1.4236 3.5558 1.3214 3.4434 2.1021 1.6398 1.7993 8.4508 1.8140 1.4925 7.1951 5.5059 3.3182 1.8267 1.7901 2.2738 5.7145 4.9711 6.5364 1.0653 1.0930 1.0903 1.0974 1.1069 1.0753 0.0142 0.0202 0.0479 0.0784 0.0524 0.2160 0.3200 0.4013 0.4059 0.4035 1.0552 0.4105 1.1038 1.9346 0.3138 1.9159 1.1866 0.4914 1.4675 3.1023 1.8840 0.6357 0.7420 0.7620 2.0133 0.7839 2.2559 1.5039 1.2281 1.4405 7.4330 1.6864 1.4770 7.6993 6.0597 3.8450 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