Gaussian 09 GINC-KIMIK2033 CBGUSER 000272018 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.0938 0 1 AuxInfo=1/0/N:8,9,7,10,11,6,12,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.1/rA:19OO1N2N2NC3C3C3C3C3C3C3HHHHHHH/rB:;;s1;;s3;s6;s7;s8;s3s9;s4s6;s1s2s5;s7;s8;s9;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28072.inp" -scrdir="/scratch/" chk=000272018.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 000272018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 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 1 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 4 12 12 6 10 11 12 18 19 7 11 8 13 9 14 10 15 16 17 1.4034 1.4288 1.2001 1.3681 1.3537 1.2994 1.3911 1.0081 1.0105 1.4062 1.484 1.3991 1.0928 1.3957 1.0908 1.4079 1.0875 1.097 1.1068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 1 12 12 18 3 3 7 6 6 8 7 7 9 8 8 10 3 3 9 4 4 6 1 1 2 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 10 11 18 19 19 7 11 11 8 13 13 9 14 14 10 15 15 9 16 16 6 17 17 2 5 5 110.6275 118.0197 110.792 121.1359 118.6199 116.5915 122.5578 114.0768 123.3653 118.4732 120.4279 121.0989 119.5544 119.9714 120.4742 118.6478 120.9882 120.364 122.7471 115.9763 121.2766 118.7811 125.858 115.3607 126.9079 105.3253 127.7643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 10 10 6 6 1 1 18 18 19 19 3 3 11 11 3 3 7 7 6 6 13 13 7 7 14 14 8 8 15 15 1 1 1 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 4 12 12 6 6 10 10 11 11 12 12 12 12 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 11 2 5 7 11 9 16 6 17 1 2 1 2 8 13 8 13 4 17 4 17 9 14 9 14 10 15 10 15 3 16 3 16 -176.8503 11.3957 -168.0612 0.0624 179.9638 -0.036 179.9726 -179.4928 0.3174 -7.2394 173.31 -164.9663 15.5831 -0.0496 179.9556 -179.9417 0.0634 177.6833 -2.1465 -2.4162 177.754 0.0091 -179.9943 -179.9961 0.0005 0.0155 -179.9943 -179.9812 0.009 -0.0022 179.9887 -179.9924 -0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 114 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= 3369 LenP2D= 11795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.80D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00288 0.00982 0.01269 0.01387 0.01679 0.01699 0.02031 0.02046 0.02061 0.02074 0.02085 0.02124 0.02171 0.02364 0.04779 0.06989 0.15425 0.15934 0.16000 0.16000 0.16001 0.16027 0.16127 0.21988 0.22062 0.22390 0.24369 0.24493 0.24844 0.25093 0.27214 0.31163 0.33102 0.33877 0.34030 0.34497 0.34762 0.35267 0.40005 0.41131 0.44040 0.44383 0.45600 0.45909 0.46052 0.47470 0.49803 0.52674 0.57548 0.70830 0.93686 RFO step: Lambda=-4.96031051D-07. 1 2 3 0.00198319 0.00000270 0.00000000 0.00000220 0.00000104 0.00000104 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.77092 2.73960 2.34493 2.59787 2.57599 2.48326 2.60457 1.92238 1.92024 2.68845 2.78647 2.66144 2.06723 2.67673 2.06924 2.67283 2.06830 2.07094 2.07780 1.95168 2.05155 1.89455 2.10963 2.06759 2.10596 2.14445 1.99882 2.13991 2.06916 2.08286 2.13116 2.07889 2.10080 2.10350 2.06876 2.11657 2.09786 2.15356 2.01972 2.10991 2.08607 2.16356 2.03356 2.20469 1.85010 2.22840 3.13856 0.00093 -3.14099 0.00047 -3.14056 -0.00017 3.14137 -3.13935 -0.00058 0.00189 -3.14004 3.14018 -0.00175 -0.00033 3.14146 3.14065 -0.00074 3.13732 -0.00165 -0.00371 3.14050 -0.00011 3.14146 3.14128 -0.00033 0.00039 -3.14146 -3.14118 0.00015 -0.00025 3.14139 3.14159 0.00005 -0.00020 0.00011 0.00039 0.00003 -0.00003 0.00011 -0.00019 -0.00005 -0.00006 -0.00004 -0.00004 -0.00010 0.00000 -0.00007 -0.00002 -0.00007 -0.00003 0.00001 0.00001 -0.00006 -0.00003 0.00013 -0.00008 0.00003 0.00005 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00004 -0.00005 0.00001 -0.00012 0.00006 0.00006 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00008 -0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00025 0.00020 0.00039 0.00005 -0.00004 0.00012 0.00008 0.00005 0.00009 0.00002 -0.00009 -0.00006 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00004 -0.00011 0.00038 -0.00031 0.00016 0.00014 0.00003 -0.00003 0.00000 0.00003 -0.00002 -0.00001 -0.00004 -0.00002 0.00006 -0.00001 0.00002 -0.00001 0.00010 0.00002 -0.00012 0.00016 -0.00009 -0.00007 -0.00046 0.00031 0.00015 -0.00002 -0.00103 -0.00013 0.00005 0.00027 -0.00012 0.00000 -0.00138 -0.00010 -0.00197 -0.00106 0.00084 0.00175 0.00003 0.00011 -0.00021 -0.00013 0.00052 -0.00066 0.00074 -0.00044 -0.00004 -0.00001 -0.00012 -0.00009 -0.00003 0.00000 -0.00005 -0.00003 0.00011 -0.00001 0.00008 -0.00004 -0.00033 0.00013 0.00013 0.00006 0.00000 0.00002 -0.00052 -0.00010 -0.00019 -0.00007 -0.00005 -0.00008 0.00001 -0.00008 -0.00003 -0.00009 -0.00005 0.00003 0.00004 -0.00005 0.00003 -0.00002 -0.00022 0.00003 0.00020 -0.00009 0.00007 0.00002 0.00006 -0.00012 0.00006 0.00000 0.00001 -0.00001 0.00002 0.00003 -0.00004 -0.00002 0.00006 -0.00004 -0.00001 -0.00012 0.00014 0.00002 -0.00014 0.00012 -0.00044 -0.00145 -0.00170 -0.00002 0.00001 0.00003 0.00001 -0.00018 0.00014 -0.00080 -0.00105 -0.00045 -0.00070 -0.00002 0.00003 -0.00005 0.00000 0.00059 0.00029 0.00062 0.00032 0.00004 0.00005 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00004 -0.00002 -0.00058 0.00033 0.00051 0.00011 -0.00003 0.00014 -0.00043 -0.00005 -0.00010 -0.00005 -0.00014 -0.00014 0.00000 -0.00008 -0.00004 -0.00012 -0.00006 0.00004 0.00004 -0.00009 -0.00009 0.00036 -0.00053 0.00019 0.00034 -0.00006 0.00004 0.00002 0.00009 -0.00014 0.00005 -0.00003 -0.00001 0.00005 0.00001 0.00004 -0.00005 0.00008 0.00009 -0.00017 0.00014 -0.00021 0.00007 -0.00045 0.00018 0.00027 -0.00045 -0.00248 -0.00183 0.00003 0.00028 -0.00009 0.00001 -0.00157 0.00004 -0.00277 -0.00210 0.00039 0.00105 0.00001 0.00014 -0.00026 -0.00013 0.00111 -0.00037 0.00136 -0.00012 0.00000 0.00004 -0.00014 -0.00010 -0.00005 0.00000 -0.00009 -0.00003 0.00010 0.00000 0.00004 -0.00006 2.77034 2.73993 2.34545 2.59798 2.57596 2.48340 2.60414 1.92233 1.92014 2.68841 2.78633 2.66130 2.06723 2.67665 2.06921 2.67272 2.06823 2.07098 2.07785 1.95159 2.05146 1.89491 2.10911 2.06778 2.10630 2.14439 1.99886 2.13993 2.06926 2.08272 2.13121 2.07885 2.10078 2.10355 2.06877 2.11661 2.09781 2.15364 2.01981 2.10974 2.08621 2.16334 2.03363 2.20424 1.85027 2.22867 3.13811 -0.00155 3.14036 0.00050 -3.14028 -0.00026 3.14138 -3.14092 -0.00055 -0.00088 3.14104 3.14057 -0.00070 -0.00032 -3.14158 3.14040 -0.00087 3.13844 -0.00202 -0.00235 3.14037 -0.00011 3.14150 3.14114 -0.00043 0.00034 -3.14146 -3.14127 0.00012 -0.00016 3.14139 -3.14155 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000392 0.000067 0.009332 0.001983 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.395902e-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 1 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 4 12 12 6 10 11 12 18 19 7 11 8 13 9 14 10 15 16 17 1.4663 1.4497 1.2409 1.3747 1.3632 1.3141 1.3783 1.0173 1.0161 1.4227 1.4745 1.4084 1.0939 1.4165 1.095 1.4144 1.0945 1.0959 1.0995 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 6 1 12 12 18 3 3 7 6 6 8 7 7 9 8 8 10 3 3 9 4 4 6 1 1 2 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 10 11 18 19 19 7 11 11 8 13 13 9 14 14 10 15 15 9 16 16 6 17 17 2 5 5 111.8233 117.5452 108.5499 120.873 118.4641 120.6626 122.868 114.5239 122.6081 118.5544 119.3391 122.1065 119.1114 120.3668 120.5218 118.531 121.2705 120.1984 123.3899 115.7214 120.8887 119.5229 123.9627 116.5142 126.3192 106.0028 127.6779 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 12 4 4 10 10 6 6 1 1 18 18 19 19 3 3 11 11 3 3 7 7 6 6 13 13 7 7 14 14 8 8 15 1 1 1 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 4 12 12 6 6 10 10 11 11 12 12 12 12 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 11 2 5 7 11 9 16 6 17 1 2 1 2 8 13 8 13 4 17 4 17 9 14 9 14 10 15 10 15 3 16 3 179.8263 0.0533 180.0343 0.027 -179.941 -0.0098 179.9872 -179.8717 -0.0334 0.1081 180.0887 179.9191 -0.1002 -0.0192 -180.0078 179.9462 -0.0425 179.7554 -0.0947 -0.2126 179.9372 -0.0063 179.9925 179.982 -0.0192 0.0222 -179.9924 -179.9766 0.0088 -0.0146 179.9885 -180.0001 -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 = -0.0001|-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|-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 0 158.0938 AuxInfo=1/0/N:8,9,7,10,11,6,12,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.1/rA:19OO1N2N2NC3C3C3C3C3C3C3HHHHHHH/rB:;;s1;;s3;s6;s7;s8;s3s9;s4s6;s1s2s5;s7;s8;s9;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.353972 0.000000 4.611900 6.218865 0.000000 1.403444 2.676796 3.580080 0.000000 2.242182 2.328157 6.843552 3.495954 0.000000 3.624471 4.948102 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13247 0.85914 0.96255 0.91329 0.94268 1.26976 1.18020 0.18728 0.45474 0.37784 1.13247 0.85921 0.97897 0.81571 1.27886 1.06088 1.07114 0.40581 0.32733 0.25560 1.15975 0.83030 0.88907 0.74978 0.97582 0.86036 1.08983 -0.03981 0.26532 0.26182 1.16015 0.82981 0.93226 0.78922 0.76450 0.91010 1.11705 -0.05332 0.26096 0.21454 1.15910 0.83136 0.82748 0.71302 0.95598 1.14111 1.05559 0.18680 0.44431 0.29831 1.17439 0.81406 0.77160 0.36524 0.89753 0.79680 0.88454 -0.07466 0.18605 0.05720 1.17436 0.81407 0.75713 0.52385 0.93732 0.77875 0.91078 0.05255 0.20584 0.12327 1.17441 0.81413 0.76075 0.49797 0.92823 0.76652 0.91882 -0.02299 0.20448 0.13682 1.17439 0.81415 0.75916 0.49927 0.94934 0.77942 0.89440 0.14049 0.18926 -0.02917 1.17442 0.81417 0.77001 0.49118 0.87778 0.78393 0.92553 0.14491 0.21032 0.16899 1.17441 0.81402 0.77652 0.52476 0.90149 0.77412 0.91662 0.06272 0.19037 0.17034 1.17451 0.81441 0.80721 0.11254 0.84072 0.80605 0.83599 0.10644 0.12792 0.10053 0.50967 0.20725 0.51644 0.23789 0.51636 0.24645 0.51575 0.24059 0.50134 0.23431 0.49353 0.17541 0.49311 0.17192 0.1906 0.5316 -1.1832 1.3111 -35.1258 -73.0363 -72.4286 0.1265 -10.9770 2.1852 25.0711 -12.8394 -12.2317 0.1265 -10.9770 2.1852 91.9805 53.5254 -4.8249 4.4319 5.3643 -19.1977 -9.5149 21.3947 -6.5159 12.1540 -2210.3228 -244.5350 -431.9350 71.7140 -215.3358 247.5647 109.1752 -207.8006 106.1705 -619.3093 -621.6700 -122.0944 11.7574 -67.6960 106.4985 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:8,9,7,10,11,6,12,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.1/rA:19OO1N2N2NC3C3C3C3C3C3C3HHHHHHH/rB:;;s1;;s3;s6;s7;s8;s3s9;s4s6;s1s2s5;s7;s8;s9;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.402605 0.000000 4.642035 6.341450 0.000000 1.466306 2.753602 3.603149 0.000000 2.259004 2.351633 6.893219 3.585352 0.000000 3.664962 5.075214 1.374735 2.410547 5.911494 0.000000 4.341116 5.098751 2.456974 2.889269 6.451356 1.422669 0.000000 5.737886 6.442995 2.843133 4.293827 7.859711 2.433716 1.408375 0.000000 6.419237 7.503960 2.445581 5.070440 8.642282 2.777552 2.435362 1.416467 0.000000 5.912746 7.409538 1.363155 4.745084 8.171695 2.341223 2.777249 2.433260 1.414403 0.000000 2.258948 4.051852 2.397279 1.314084 4.517702 1.474538 2.541495 3.808043 4.249967 3.654153 0.000000 1.449735 1.240884 5.940943 2.415008 1.378279 4.820147 5.189446 6.592217 7.470615 7.142816 3.548094 0.000000 4.029098 4.294344 3.429363 2.584264 5.937904 2.178480 1.093930 2.194975 3.443862 3.869920 2.768357 4.599761 0.000000 6.453150 6.808857 3.938128 4.987038 8.462758 3.434429 2.177561 1.094997 2.186509 3.433782 4.711569 7.137766 2.543417 0.000000 7.512283 8.535027 3.422781 6.153921 9.730948 3.871353 3.437894 2.194031 1.094495 2.180778 5.342621 8.546072 4.369959 2.540720 0.000000 6.725324 8.382658 2.087066 5.668514 8.971348 3.315204 3.872611 3.437323 2.189294 1.095893 4.484338 8.026049 4.964624 4.357544 2.527537 0.000000 2.442087 4.649856 2.550003 2.133105 4.562754 2.197903 3.496649 4.631608 4.803834 3.911953 1.099527 3.882914 3.850430 5.615563 5.864578 4.526101 0.000000 2.358097 3.242041 6.770911 3.817792 1.017279 5.954856 6.699179 8.095241 8.729926 8.101687 4.493814 2.091278 6.337842 8.801422 9.824394 8.806816 4.291723 0.000000 3.216759 2.622543 7.858201 4.447224 1.016146 6.824059 7.254950 8.657923 9.517096 9.114777 5.468381 2.065724 6.644499 9.187173 10.597993 9.942050 5.568774 1.766847 0.000000 3.3694246 0.3570167 0.3228132 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= 131 131 131 131 131 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 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= 3356 LenP2D= 11740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.83D-03 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= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -584.655169305083 -584.514300402201 0.140868902881 -584.801266170128 -0.286965767927 -584.839773796532 -0.038507626404 -584.863588127259 -0.023814330727 -584.868397068974 -0.004808941715 -584.868943198524 -0.000546129550 -584.868962456057 -0.000019257533 -584.868972730642 -0.000010274585 -584.868965394269 0.000007336373 -584.868965259529 0.000000134740 -584.868965515111 -0.000000255583 -584.868965522591 -0.000000007480 -584.868965538566 -0.000000015975 -584.868965539171 -0.000000000605 -584.868965539247 -0.000000000076 -584.868965539252 -0.000000000005 -584.868965539251 0.000000000001 -584.868965539 18 5.827270739947e+02 -2.610870110634e+03 8.214952535052e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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. 7.50027851e-02 2.09138292e-01 -4.65520541e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.016320777 0.004770836 -0.013805548 -0.015608873 -0.031572589 0.051014855 0.003500265 0.002442245 -0.007531523 -0.019983974 -0.003972802 0.013663432 -0.003054427 -0.008152631 0.001652259 0.012060857 0.002134153 -0.008470599 0.004511484 -0.004492897 0.009943835 0.000892618 -0.004940174 0.011698063 -0.010003942 0.004065249 -0.006791856 -0.003618694 0.002199676 -0.004129920 -0.017867324 0.005577619 -0.009420963 0.035657907 0.029526131 -0.044055040 0.001943446 0.000066796 -0.000787306 -0.001273849 -0.000923003 0.002482161 -0.004835556 0.000577365 -0.000068651 0.000083907 -0.000292801 0.000650399 0.001255892 -0.001648042 0.004337170 -0.003331087 0.006775373 -0.007879906 0.003350571 -0.002140503 0.007499137 0.051014855 0.013619973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -584.876123106399 -584.876223410146 -0.000100303746 -584.876223892981 -0.000000482835 -584.876215741794 0.000008151187 -584.876210876316 0.000004865478 -584.876216044053 -0.000005167737 -584.876216260787 -0.000000216733 -584.876216286334 -0.000000025548 -584.876216286853 -0.000000000519 -584.876216287010 -0.000000000156 -584.876216287045 -0.000000000036 -584.876216287048 -0.000000000003 -584.876216287 12 5.822525724380e+02 -2.596260188099e+03 8.145494901128e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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. (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 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 -18.830101 -18.753409 -14.067647 -14.036132 -14.012142 -10.054668 -9.963032 -9.951652 -9.948359 -9.935636 -9.929957 -9.926800 -1.024473 -0.955029 -0.880593 -0.856320 -0.809247 -0.743045 -0.709902 -0.619068 -0.586631 -0.567514 -0.527983 -0.510848 -0.477294 -0.463285 -0.440993 -0.425477 -0.414014 -0.412737 -0.393928 -0.377230 -0.368821 -0.358620 -0.338830 -0.337289 -0.278216 -0.266486 -0.247984 -0.245103 -0.234831 -0.225013 -0.217478 -0.101330 -0.069087 -0.017847 -0.007822 0.000317 0.060701 0.083136 0.088875 0.099127 0.117400 0.120658 0.123032 0.141282 0.152445 0.178732 0.196116 0.211975 0.230175 0.241106 0.252988 0.253577 0.259117 0.272172 0.291657 0.302936 0.316094 0.320091 0.325146 0.340309 0.353516 0.358748 0.372550 0.376276 0.383640 0.398384 0.403090 0.420563 0.433415 0.443232 0.459627 0.463045 0.478408 0.522202 0.526815 0.560429 0.572020 0.575785 0.588961 0.595944 0.618831 0.638431 0.646444 0.670280 0.674074 0.681120 0.781842 0.799925 0.803339 0.815293 0.839581 0.878284 0.887026 0.908479 0.916400 0.944590 0.957584 0.991767 1.008755 1.094282 1.162318 1.178673 1.190988 1.280145 1.326371 1.356636 1.434979 1.465402 1.625481 1.675873 22.285583 22.323361 22.460367 22.517846 22.599742 22.622931 22.716900 31.419687 31.447501 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13256 0.85909 0.96649 0.92141 0.92225 1.26636 1.16780 0.21130 0.46788 0.38886 1.13254 0.85916 0.98065 0.83620 1.27694 1.06323 1.03900 0.42694 0.36412 0.24802 1.15979 0.83027 0.89100 0.76044 0.97376 0.86353 1.07479 -0.02997 0.26653 0.25669 1.16031 0.82967 0.94087 0.82341 0.73856 0.91479 1.08148 -0.02485 0.26245 0.21464 1.15907 0.83140 0.82388 0.70945 0.96019 1.17102 1.02613 0.19172 0.48860 0.25757 1.17441 0.81407 0.77154 0.36934 0.89674 0.79828 0.87748 -0.07686 0.18607 0.06116 1.17438 0.81409 0.75753 0.53239 0.93363 0.77710 0.90189 0.04560 0.20569 0.12848 1.17444 0.81415 0.76068 0.51139 0.92289 0.76511 0.90845 -0.01812 0.20477 0.13468 1.17442 0.81418 0.75916 0.50961 0.94439 0.77654 0.88446 0.13805 0.18633 -0.02099 1.17444 0.81418 0.77056 0.49283 0.87313 0.78557 0.92045 0.14094 0.21148 0.17026 1.17443 0.81401 0.77922 0.52052 0.90514 0.77461 0.90808 0.05730 0.18808 0.16383 1.17459 0.81445 0.80842 0.12373 0.82546 0.78587 0.83701 0.10109 0.14104 0.08525 0.50888 0.20917 0.51409 0.24166 0.51302 0.25269 0.51588 0.23973 0.50378 0.22507 0.48674 0.17442 0.48687 0.16647 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 N N C C C C C C C H H H H H H H -0.304015 -0.226800 -0.046844 0.058675 -0.619028 0.127784 -0.270769 -0.178432 -0.166134 -0.353831 -0.285226 0.303095 0.281947 0.244245 0.234290 0.244389 0.271149 0.338840 0.346664 0.00000 -4.79072512e-02 2.64566136e-01 -5.78013223e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1218 0.6725 -1.4692 1.6203 -33.6423 -73.1391 -73.3262 1.4621 -11.5695 2.0608 26.3936 -13.1032 -13.2904 1.4621 -11.5695 2.0608 95.0656 51.2036 -11.6913 2.4784 10.1630 -21.9730 -12.2996 21.1044 -5.9280 13.8333 -2218.1309 -235.6612 -450.8443 103.8455 -215.2782 252.7200 106.7855 -226.3167 109.3348 -646.5608 -642.4244 -120.9844 14.8742 -66.9411 110.2247 0 -584.8762163 4.568E-9 1.215E-4 19.6229699,-9.7419051,-9.8810648,1.0870282,-8.6016352,1.5321586 C01 [X(C7H7N3O2)] -0.0479073 0.2645661 -0.5780132 @ -0.000286146 0.000002094 0.000045252 -0.000151912 -0.000125610 0.000347696 -0.000048846 0.000004349 -0.000038880 0.000310085 0.000000507 -0.000063733 -0.000024375 0.000016591 0.000116351 0.000050641 -0.000099249 0.000010778 -0.000115527 0.000021310 -0.000025986 0.000044442 0.000017499 -0.000035845 0.000038754 -0.000005478 -0.000011423 0.000028635 -0.000012454 0.000083317 -0.000187814 0.000133476 0.000043355 0.000410108 0.000091067 -0.000438629 0.000008398 0.000007743 -0.000004836 0.000010097 0.000007865 -0.000014160 0.000030971 -0.000001285 -0.000007364 -0.000019819 0.000000126 -0.000002219 0.000026989 -0.000021493 -0.000012124 -0.000070410 -0.000041580 0.000035132 -0.000054270 0.000004524 -0.000026682 158.0938 AuxInfo=1/0/N:8,9,7,10,11,6,12,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.1/rA:19OO1N2N2NC3C3C3C3C3C3C3HHHHHHH/rB:;;s1;;s3;s6;s7;s8;s3s9;s4s6;s1s2s5;s7;s8;s9;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000272018 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H7N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.0938 0 1 AuxInfo=1/0/N:8,9,7,10,11,6,12,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.1/rA:19OO1N2N2NC3C3C3C3C3C3C3HHHHHHH/rB:;;s1;;s3;s6;s7;s8;s3s9;s4s6;s1s2s5;s7;s8;s9;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28608.inp" -scrdir="/scratch/" chk=000272018-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 000272018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 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| 0.000438 0.000119 0.014291 0.005314 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.188024e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 614.5818814944 134 316 134 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 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 0 158.0938 AuxInfo=1/0/N:8,9,7,10,11,6,12,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.1/rA:19OO1N2N2NC3C3C3C3C3C3C3HHHHHHH/rB:;;s1;;s3;s6;s7;s8;s3s9;s4s6;s1s2s5;s7;s8;s9;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.402604 0.000000 4.642035 6.341450 0.000000 1.466305 2.753602 3.603149 0.000000 2.259004 2.351633 6.893219 3.585351 0.000000 3.664962 5.075215 1.374734 2.410548 5.911495 0.000000 4.341116 5.098751 2.456975 2.889270 6.451356 1.422669 0.000000 5.737886 6.442995 2.843134 4.293828 7.859711 2.433715 1.408375 0.000000 6.419237 7.503961 2.445582 5.070441 8.642282 2.777552 2.435363 1.416467 0.000000 5.912747 7.409539 1.363156 4.745085 8.171695 2.341223 2.777250 2.433260 1.414404 0.000000 2.258949 4.051852 2.397278 1.314084 4.517702 1.474538 2.541494 3.808043 4.249967 3.654153 0.000000 1.449735 1.240885 5.940943 2.415007 1.378279 4.820148 5.189446 6.592217 7.470616 7.142817 3.548094 0.000000 4.029098 4.294344 3.429363 2.584264 5.937903 2.178480 1.093930 2.194975 3.443862 3.869920 2.768356 4.599761 0.000000 6.453150 6.808857 3.938128 4.987038 8.462758 3.434429 2.177561 1.094997 2.186509 3.433783 4.711569 7.137766 2.543417 0.000000 7.512283 8.535027 3.422781 6.153921 9.730947 3.871353 3.437894 2.194031 1.094495 2.180777 5.342620 8.546072 4.369959 2.540720 0.000000 6.725324 8.382658 2.087066 5.668514 8.971349 3.315203 3.872612 3.437323 2.189294 1.095893 4.484338 8.026049 4.964624 4.357544 2.527537 0.000000 2.442087 4.649856 2.550003 2.133106 4.562754 2.197903 3.496649 4.631608 4.803834 3.911953 1.099527 3.882914 3.850429 5.615563 5.864578 4.526101 0.000000 2.358096 3.242041 6.770910 3.817791 1.017279 5.954856 6.699178 8.095240 8.729926 8.101687 4.493814 2.091277 6.337841 8.801422 9.824393 8.806815 4.291723 0.000000 3.216758 2.622543 7.858200 4.447223 1.016145 6.824059 7.254949 8.657923 9.517096 9.114777 5.468381 2.065724 6.644498 9.187173 10.597992 9.942050 5.568773 1.766847 0.000000 C7H7N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:8,9,7,10,11,6,12,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.1/rA:19OO1N2N2NC3C3C3C3C3C3C3HHHHHHH/rB:;;s1;;s3;s6;s7;s8;s3s9;s4s6;s1s2s5;s7;s8;s9;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 3.3694239 0.3570167 0.3228131 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= 3356 LenP2D= 11740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.83D-03 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= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -584.665565882665 -584.448981260234 0.216584622431 -584.741881762564 -0.292900502330 -584.855354370159 -0.113472607595 -584.860487786588 -0.005133416429 -584.875287771678 -0.014799985091 -584.876181136990 -0.000893365311 -584.876243620088 -0.000062483098 -584.876263449353 -0.000019829266 -584.876265123033 -0.000001673680 -584.876243477759 0.000021645275 -584.876243407247 0.000000070512 -584.876243576755 -0.000000169508 -584.876243602041 -0.000000025286 -584.876243616326 -0.000000014285 -584.876243617193 -0.000000000867 -584.876243617208 -0.000000000016 -584.876243617221 -0.000000000012 -584.876243617 18 5.822524000854e+02 -2.596259668133e+03 8.145491429356e+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= 939524096 MDV= 898539278 LenX= 898539278 LenY= 898520881 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146475. 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= 6.52D-15 1.67D-09 XBig12= 4.85D+02 1.83D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.52D-15 1.67D-09 XBig12= 1.72D+02 4.32D+00. 57 vectors produced by pass 2 Test12= 6.52D-15 1.67D-09 XBig12= 9.85D-01 1.21D-01. 57 vectors produced by pass 3 Test12= 6.52D-15 1.67D-09 XBig12= 5.20D-04 3.00D-03. 48 vectors produced by pass 4 Test12= 6.52D-15 1.67D-09 XBig12= 9.42D-08 3.35D-05. 12 vectors produced by pass 5 Test12= 6.52D-15 1.67D-09 XBig12= 1.07D-11 4.14D-07. 2 vectors produced by pass 6 Test12= 6.52D-15 1.67D-09 XBig12= 1.05D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 290 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.237 1.629 101.308 0.090 -0.021 41.306 348.417 -5.138 227.863 0.297 -0.038 59.446 (Enter /mnt/data/applications/G09/g09/l716.exe) PT501S 2018-03-15T04:03:27.000+01:00 -18.83010 -18.75340 -14.06765 -14.03613 -14.01215 -10.05467 -9.96305 -9.95165 -9.94837 -9.93565 -9.92997 -9.92681 -1.02447 -0.95503 -0.88060 -0.85632 -0.80925 -0.74305 -0.70991 -0.61907 -0.58664 -0.56752 -0.52799 -0.51085 -0.47730 -0.46329 -0.44100 -0.42548 -0.41402 -0.41274 -0.39393 -0.37724 -0.36882 -0.35862 -0.33883 -0.33729 -0.27822 -0.26649 -0.24799 -0.24510 -0.23483 -0.22501 -0.21749 -0.10134 -0.06910 -0.01785 -0.00782 0.00032 0.06070 0.08313 0.08886 0.09909 0.11740 0.12065 0.12303 0.14127 0.15244 0.17869 0.19609 0.21194 0.23015 0.24108 0.25296 0.25342 0.25910 0.27213 0.29159 0.30291 0.31605 0.32007 0.32509 0.34028 0.35348 0.35875 0.37249 0.37623 0.38363 0.39835 0.40307 0.42055 0.43342 0.44322 0.45956 0.46305 0.47842 0.52220 0.52679 0.56042 0.57203 0.57578 0.58899 0.59592 0.61883 0.63841 0.64642 0.67028 0.67408 0.68119 0.78181 0.79992 0.80334 0.81527 0.83956 0.87826 0.88703 0.90848 0.91640 0.94449 0.95755 0.99174 1.00874 1.09418 1.16228 1.17864 1.19095 1.28014 1.32634 1.35658 1.43496 1.46538 1.62550 1.67587 22.28557 22.32336 22.46036 22.51783 22.59973 22.62292 22.71689 31.41969 31.44749 31.52570 41.47483 41.51578 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 N N C C C C C C C H H H H H H H -0.304013 -0.226762 -0.046642 0.058730 -0.619021 0.127530 -0.270758 -0.178400 -0.166066 -0.353970 -0.285277 0.303078 0.281983 0.244243 0.234315 0.244406 0.271131 0.338833 0.346658 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 C C C C C C C -0.304013 -0.226762 -0.046642 0.058730 0.066470 0.127530 0.011226 0.065843 0.068249 -0.109564 -0.014146 0.303078 0.00000 1.51414749e-01 -6.19281745e-01 2.13537889e-03 1.96237374e+02 1.62856119e+00 1.01307845e+02 9.00384672e-02 -2.07518632e-02 4.13057307e+01 -0.0008 -0.0005 0.0004 3.2193 7.1325 13.5394 31.9082 55.9818 73.3733 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 31.7588 55.9717 73.3598 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