Gaussian 09 GINC-KIMIK2026 CBGUSER 000267905 EM64L-G09RevD.01 2-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 164.08179999999993 0 1 AuxInfo=1/0/N:9,11,10,12,7,8,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,7.2,8.2,9.2,11.1/rA:16OO1NN2N2N2NNC3C3C3C3HHHH/rB:;s1s2;;;s1;;;s3;s4s6s9;s5s7s9;s4s5s8;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10101.inp" -scrdir="/scratch/" chk=000267905.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 000267905 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 14 14 14 14 14 12 12 12 12 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 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 (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 4 5 5 6 7 7 7 8 8 8 9 9 3 6 3 9 10 12 11 12 10 11 13 14 12 15 16 10 11 1.4251 1.3879 1.2031 1.3501 1.3731 1.3705 1.3499 1.4176 1.3475 1.3708 1.0092 1.0112 1.372 1.0078 1.0099 1.4967 1.4473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 2 10 11 1 11 11 13 12 12 15 3 3 10 4 4 6 5 5 7 4 4 5 1 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 2 9 9 12 12 10 13 14 14 15 16 16 10 11 11 6 9 9 7 9 9 5 8 8 109.6152 117.7246 107.4503 134.8251 115.1759 118.2416 108.3331 121.421 120.4865 118.0925 120.6708 120.2294 119.0997 107.0662 135.6072 117.3266 130.5998 121.8649 107.5352 119.2739 120.0969 120.6291 127.294 117.6635 115.0425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 3 1 1 2 2 12 12 10 10 12 12 11 11 1 1 13 13 14 14 15 15 16 16 3 3 11 11 3 3 10 10 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 3 3 6 9 9 9 9 10 10 12 12 11 11 12 12 10 10 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 2 9 10 10 11 10 11 6 9 5 8 7 9 4 8 4 9 5 9 5 9 4 5 4 5 4 6 4 6 5 7 5 7 -179.9996 -0.0029 0.0008 0.0036 -179.9974 179.9995 -0.0015 -179.996 0.0008 -0.0033 -179.9966 179.9967 -0.0033 0.0047 179.9981 179.9985 0.0014 179.9946 -0.0055 0.0036 -179.9965 179.9909 -0.0032 0.0017 -179.9924 179.9994 -0.0032 0.0001 179.9976 -179.9978 0.0023 0.0012 -179.9987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 100 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= 3240 NPrTT= 17284 LenC2= 3049 LenP2D= 11103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.70D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01367 0.01466 0.01614 0.01788 0.01809 0.01899 0.01971 0.02057 0.02062 0.02076 0.02077 0.02078 0.02112 0.04423 0.15467 0.15786 0.16003 0.16013 0.20267 0.24690 0.25003 0.25033 0.25138 0.25754 0.26410 0.27397 0.32819 0.38037 0.41449 0.43260 0.45794 0.46020 0.46223 0.46868 0.48542 0.50114 0.50869 0.51576 0.52346 0.52916 0.55985 0.95201 RFO step: Lambda=-4.32506130D-06. 1 2 3 0.00190022 0.00000642 0.00000000 0.00000427 0.00000257 0.00000257 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 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 3.07690 2.65511 2.40233 2.53801 2.58969 2.56424 2.53732 2.66041 2.58547 2.58444 1.92922 1.92472 2.58963 1.92045 1.92185 2.73972 2.74302 1.86748 2.11516 1.78876 2.37927 1.99391 2.05670 1.87780 2.10453 2.07475 2.10390 2.08302 2.07626 2.12390 1.94485 2.27022 2.06811 2.20288 2.13442 1.94588 2.11666 2.07549 2.09104 2.23774 2.05700 1.98843 3.14082 -0.00139 0.00109 0.00112 -3.14117 -3.14124 -0.00034 -3.14013 0.00007 -0.00200 -3.13643 3.14051 -0.00078 0.00242 3.13708 3.13988 -0.00045 -3.14114 0.00014 0.00033 -3.14158 3.13779 0.00236 -0.00273 -3.13816 -3.14093 -0.00055 0.00127 -3.14153 3.14147 0.00018 -0.00086 3.14104 -0.00012 -0.00035 0.00089 0.00049 -0.00027 0.00000 0.00018 -0.00022 0.00031 0.00005 0.00004 0.00008 0.00002 0.00006 0.00005 -0.00015 -0.00033 0.00014 0.00017 -0.00003 -0.00013 0.00001 -0.00004 0.00000 0.00004 -0.00010 0.00006 -0.00001 -0.00004 0.00005 -0.00013 0.00009 0.00004 -0.00006 0.00004 0.00002 -0.00015 -0.00003 0.00018 -0.00003 0.00001 0.00002 0.00003 0.00006 -0.00005 -0.00004 -0.00002 -0.00001 0.00001 -0.00007 -0.00001 0.00010 -0.00026 0.00007 0.00005 -0.00013 0.00022 0.00008 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00019 -0.00012 0.00014 -0.00018 -0.00003 0.00002 -0.00005 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00305 -0.00040 -0.00069 0.00112 -0.00039 -0.00023 -0.00014 -0.00038 -0.00010 0.00013 -0.00011 0.00010 -0.00012 0.00000 -0.00001 -0.00009 -0.00031 -0.00001 -0.00084 0.00106 -0.00022 0.00014 -0.00022 0.00025 0.00024 0.00005 -0.00029 0.00022 -0.00008 -0.00013 -0.00121 0.00130 -0.00008 0.00021 -0.00012 -0.00009 -0.00078 0.00021 0.00057 0.00007 0.00016 -0.00022 0.00056 0.00115 -0.00083 -0.00101 -0.00043 -0.00027 0.00030 -0.00123 -0.00001 0.00148 -0.00392 0.00079 0.00062 -0.00184 0.00339 0.00136 0.00025 -0.00031 -0.00014 -0.00023 -0.00005 0.00288 -0.00176 0.00206 -0.00258 -0.00047 0.00059 -0.00098 0.00008 0.00002 -0.00015 0.00063 0.00046 0.00303 -0.00102 0.00140 0.00019 -0.00025 -0.00001 0.00058 -0.00016 0.00069 0.00008 0.00019 0.00011 0.00025 0.00017 0.00017 -0.00056 -0.00088 0.00009 0.00122 -0.00109 -0.00014 -0.00002 0.00028 0.00009 0.00027 -0.00088 0.00061 -0.00029 -0.00016 0.00045 0.00077 -0.00086 0.00009 -0.00047 0.00034 0.00013 0.00012 -0.00024 0.00012 -0.00044 0.00004 0.00042 0.00046 0.00044 -0.00057 -0.00014 0.00006 -0.00017 0.00004 -0.00043 -0.00017 0.00117 -0.00272 0.00067 0.00033 -0.00128 0.00248 0.00073 0.00050 -0.00033 0.00001 -0.00025 0.00010 0.00204 -0.00130 0.00146 -0.00188 -0.00043 -0.00021 -0.00061 -0.00039 0.00029 -0.00004 0.00051 0.00017 -0.00002 -0.00142 0.00071 0.00131 -0.00064 -0.00023 0.00044 -0.00054 0.00059 0.00021 0.00008 0.00021 0.00014 0.00017 0.00016 -0.00066 -0.00119 0.00009 0.00038 -0.00002 -0.00036 0.00012 0.00006 0.00034 0.00051 -0.00083 0.00032 -0.00007 -0.00025 0.00032 -0.00045 0.00045 0.00001 -0.00025 0.00022 0.00004 -0.00067 -0.00003 0.00069 -0.00037 0.00020 0.00019 0.00102 0.00159 -0.00140 -0.00115 -0.00037 -0.00044 0.00034 -0.00166 -0.00018 0.00265 -0.00664 0.00146 0.00095 -0.00312 0.00586 0.00209 0.00075 -0.00064 -0.00013 -0.00047 0.00005 0.00492 -0.00307 0.00352 -0.00446 -0.00090 0.00038 -0.00158 -0.00030 0.00031 -0.00020 0.00114 0.00063 3.07688 2.65369 2.40304 2.53931 2.58904 2.56401 2.53776 2.65988 2.58606 2.58465 1.92929 1.92492 2.58976 1.92062 1.92201 2.73906 2.74183 1.86757 2.11554 1.78874 2.37891 1.99403 2.05676 1.87814 2.10504 2.07392 2.10422 2.08295 2.07602 2.12421 1.94440 2.27067 2.06811 2.20263 2.13463 1.94592 2.11599 2.07546 2.09173 2.23737 2.05720 1.98862 -3.14134 0.00020 -0.00030 -0.00003 -3.14153 3.14151 0.00000 3.14139 -0.00011 0.00065 3.14012 -3.14122 0.00017 -0.00070 -3.14024 -3.14121 0.00030 3.14141 0.00002 -0.00014 -3.14153 -3.14048 -0.00071 0.00079 3.14056 3.14135 -0.00017 -0.00032 3.14135 -3.14141 -0.00001 0.00028 -3.14152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000893 0.000164 0.009498 0.001900 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.952848e-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 4 5 5 6 7 7 7 8 8 8 9 9 3 6 3 9 10 12 11 12 10 11 13 14 12 15 16 10 11 1.6282 1.405 1.2713 1.3431 1.3704 1.3569 1.3427 1.4078 1.3682 1.3676 1.0209 1.0185 1.3704 1.0163 1.017 1.4498 1.4515 -DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0009|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = -0.0002|-DE/DX = -0.0003 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 3 1 1 2 10 11 1 11 11 13 12 12 15 3 3 10 4 4 6 5 5 7 4 4 5 1 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 2 9 9 12 12 10 13 14 14 15 16 16 10 11 11 6 9 9 7 9 9 5 8 8 106.9988 121.1896 102.4884 136.3219 114.2428 117.8401 107.5898 120.5805 118.8747 120.5448 119.3485 118.9612 121.6902 111.4319 130.0741 118.494 126.2159 122.2932 111.4909 121.2756 118.9167 119.8077 128.2131 117.8573 113.9285 -DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 6 6 3 1 1 2 2 12 12 10 10 12 12 11 11 1 1 13 13 14 14 15 15 16 16 3 3 11 11 3 3 10 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 3 3 6 9 9 9 9 10 10 12 12 11 11 12 12 10 10 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 2 9 10 10 11 10 11 6 9 5 8 7 9 4 8 4 9 5 9 5 9 4 5 4 5 4 6 4 6 5 7 5 -180.0441 -0.0794 0.0626 0.0642 -179.9756 180.0205 -0.0194 180.0838 0.0041 -0.1146 180.2961 -180.0622 -0.0444 0.1388 -180.2584 -180.0982 -0.0258 180.0262 0.0083 0.0189 -179.999 -180.218 0.135 -0.1564 180.1967 180.0378 -0.0313 0.0725 180.0034 -180.007 0.0105 -0.0492 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.08179999999993 AuxInfo=1/0/N:9,11,10,12,7,8,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,7.2,8.2,9.2,11.1/rA:16OO1NN2N2N2NNC3C3C3C3HHHH/rB:;s1s2;;;s1;;;s3;s4s6s9;s5s7s9;s4s5s8;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.252464 0.000000 1.425082 1.203107 0.000000 3.569291 4.760669 3.590126 0.000000 4.577715 4.537598 3.742136 2.498515 0.000000 1.387927 3.410889 2.298951 2.471756 4.139765 0.000000 4.460166 3.266215 3.119285 4.259225 2.347581 4.744512 0.000000 5.774980 6.464523 5.435161 2.346673 2.353451 4.802968 4.700932 0.000000 2.237728 2.358000 1.350060 2.509116 2.424117 2.295948 2.448568 4.117130 0.000000 2.217816 3.489042 2.291053 1.373128 2.815974 1.347524 3.784349 3.571813 1.496735 0.000000 3.678506 3.236286 2.590322 2.888513 1.349900 3.632995 1.370833 3.587534 1.447301 2.514709 0.000000 4.469130 5.098044 4.063741 1.370546 1.417640 3.626262 3.635652 1.372011 2.746485 2.316252 2.375499 0.000000 4.289365 2.647589 2.867946 4.870480 3.270279 4.863963 1.009190 5.611327 2.662182 4.139303 2.083285 4.455222 0.000000 5.453701 4.243189 4.128197 4.842716 2.562295 5.651224 1.011231 4.808617 3.369235 4.589170 2.075654 3.971279 1.732678 0.000000 6.540867 6.966925 6.031728 3.269796 2.520971 5.675623 4.759765 1.007752 4.683632 4.387440 3.865497 2.075709 5.737040 4.652272 0.000000 6.108009 7.089542 5.987114 2.539814 3.287171 4.972923 5.623978 1.009908 4.734593 3.898803 4.431615 2.073049 6.496401 5.793026 1.739365 0.000000 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0.94339 0.00092 0.06804 -0.26060 -0.32755 -0.00013 -0.14214 -0.00007 -0.03625 0.23274 -0.13271 0.15067 -0.00001 0.18395 -0.36522 -0.03312 -0.00003 0.41274 -0.18870 0.10429 -0.25211 -0.00004 -0.00008 -0.15100 0.01462 0.24458 -0.00005 0.13123 0.31644 -0.24610 -0.20551 -0.00001 0.00009 -0.23531 -0.00009 -1.93073 -0.72758 0.08487 0.09962 0.99285 0.65965 -1.60692 0.62878 -0.76843 0.02986 0.16130 -0.01505 0.01325 -0.57988 0.21286 -0.18924 0.76823 0.18825 -0.33353 0.01631 -0.04070 0.12050 -0.04351 0.03697 -0.00984 0.02007 -0.01142 -0.01949 -0.00380 -0.02087 -0.01465 0.01787 -0.01047 0.00655 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 1.13283 0.85858 1.00089 0.92042 1.11253 0.90060 1.28619 0.28766 0.15633 0.43591 1.13256 0.85897 0.97943 0.91182 1.07728 1.13270 1.15033 0.26120 0.31699 0.37771 1.15941 0.83057 0.88369 0.58635 1.01192 0.91979 1.07392 0.11390 0.09844 0.31513 1.15964 0.83048 0.87679 0.72813 0.92231 1.07577 0.95693 -0.03708 0.20302 0.31496 1.15968 0.83045 0.87784 0.73924 0.98583 1.01670 0.94367 0.08937 0.14897 0.32775 1.16015 0.82977 0.93017 0.81085 0.75757 1.05263 0.97488 -0.01900 0.23549 0.29630 1.15905 0.83133 0.82161 0.74300 1.01023 0.96456 1.18588 0.19818 0.18679 0.51814 1.15905 0.83136 0.82502 0.72055 0.95720 1.01365 1.18964 0.17619 0.17940 0.52164 1.17403 0.81428 0.74468 0.32154 0.80526 0.94266 0.92625 -0.01832 0.00560 0.23957 1.17434 0.81411 0.78108 0.30979 0.90240 0.85476 0.82954 -0.04539 0.17617 0.21985 1.17443 0.81418 0.78223 0.19545 0.89886 0.86763 0.77866 0.04951 0.03431 0.16573 1.17450 0.81440 0.78404 0.24783 0.86462 0.86252 0.77792 0.00197 0.25929 0.19349 0.48954 0.16127 0.48858 0.16922 0.49209 0.17192 0.48982 0.16800 -3.9287 5.1709 -0.0015 6.4941 -61.9588 -66.2934 -69.0893 4.0602 -0.0016 -0.0019 3.8217 -0.5129 -3.3088 4.0602 -0.0016 -0.0019 -105.2254 65.6162 0.0614 -1.0213 -11.0073 0.0210 8.9236 -4.0303 -0.0073 0.0028 -1183.9538 -671.3085 -64.8215 33.2714 -0.0374 34.6941 0.0676 -0.0472 0.1496 -367.3266 -264.5105 -152.6771 0.0402 -0.0246 0.3340 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.08179999999993 AuxInfo=1/0/N:9,11,10,12,7,8,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,7.2,8.2,9.2,11.1/rA:16OO1NN2N2N2NNC3C3C3C3HHHH/rB:;s1s2;;;s1;;;s3;s4s6s9;s5s7s9;s4s5s8;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.532014 0.000000 1.628223 1.271259 0.000000 3.570797 4.827260 3.597877 0.000000 4.640566 4.514331 3.694173 2.487307 0.000000 1.405023 3.631265 2.441889 2.442428 4.150954 0.000000 4.532038 3.120129 3.000219 4.244294 2.362176 4.769006 0.000000 5.784001 6.465961 5.400190 2.336020 2.329142 4.767813 4.691316 0.000000 2.323932 2.426838 1.343054 2.470393 2.407194 2.329635 2.439466 4.070945 0.000000 2.237820 3.571861 2.308394 1.370404 2.794183 1.368173 3.745045 3.551126 1.449800 0.000000 3.769249 3.205404 2.533941 2.876813 1.342689 3.672108 1.367629 3.558740 1.451541 2.493353 0.000000 4.486025 5.107142 4.029831 1.356938 1.407831 3.600846 3.629224 1.370372 2.702152 2.290496 2.355917 0.000000 4.327077 2.421862 2.702421 4.834718 3.283907 4.862068 1.020898 5.596220 2.636174 4.072814 2.081653 4.436993 0.000000 5.530634 4.092527 4.016910 4.828839 2.569284 5.676301 1.018516 4.797013 3.360077 4.553125 2.062300 3.965533 1.771013 0.000000 6.550324 6.922522 5.966016 3.257601 2.472214 5.641878 4.726726 1.016260 4.623478 4.356010 3.811002 2.067811 5.706584 4.613114 0.000000 6.086823 7.105864 5.957835 2.516033 3.265169 4.909127 5.613184 1.016998 4.679278 3.871007 4.402653 2.064432 6.474788 5.784478 1.775656 0.000000 1.6282694 0.8459927 0.5567336 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= 125 126 126 126 126 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 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= 3240 NPrTT= 17284 LenC2= 3045 LenP2D= 11090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.61D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -632.620692083382 -632.480172762515 0.140519320867 -632.140411480327 0.339761282188 -632.316016308224 -0.175604827896 -632.654130390837 -0.338114082614 -632.761692385105 -0.107561994268 -632.799533617231 -0.037841232126 -632.882613970675 -0.083080353444 -632.899169821319 -0.016555850644 -632.901831512514 -0.002661691194 -632.902163775689 -0.000332263175 -632.902201883224 -0.000038107535 -632.902208610436 -0.000006727212 -632.902211780761 -0.000003170325 -632.902220951197 -0.000009170436 -632.902220834396 0.000000116801 -632.902221077531 -0.000000243135 -632.902221089519 -0.000000011988 -632.902221101027 -0.000000011508 -632.902221101582 -0.000000000555 -632.902221101730 -0.000000000148 -632.902221101742 -0.000000000012 -632.902221101750 -0.000000000008 -632.902221102 23 6.307919276101e+02 -2.865166824687e+03 9.091652977710e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 939524096 MDV= 905369931 LenX= 905369931 LenY= 905353106 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54567714e+00 2.03438312e+00 -6.09706595e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 7 7 7 7 7 6 6 6 6 1 1 1 1 0.020491516 -0.039743458 0.000017972 0.081423129 0.073955579 -0.000020743 -0.072976135 -0.002239817 -0.000009277 -0.001233626 -0.000667041 -0.000003940 -0.003198329 -0.010246671 -0.000003095 -0.020563745 -0.047795823 0.000017060 -0.000237315 -0.003196987 0.000004262 0.006184517 0.000914268 -0.000001530 -0.031601771 -0.022979018 0.000010537 0.001970949 0.046607268 -0.000023624 0.003043454 0.003646778 -0.000000079 0.014461598 -0.000585334 0.000017531 0.010318032 -0.001021276 0.000000420 -0.007762279 0.002197774 -0.000002352 -0.001611203 0.009000134 -0.000004908 0.001291208 -0.007846375 0.000001765 0.081423129 0.023521836 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -632.923652644768 -632.923731456233 -0.000078811466 -632.923672049956 0.000059406277 -632.923730711351 -0.000058661394 -632.923726861482 0.000003849869 -632.923736730972 -0.000009869490 -632.923736871598 -0.000000140626 -632.923736876057 -0.000000004459 -632.923736876721 -0.000000000664 -632.923736876901 -0.000000000181 -632.923736876916 -0.000000000015 -632.923736876915 0.000000000001 -632.923736877 12 6.303613569146e+02 -2.854505417016e+03 9.042759999069e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 939524096 MDV= 905369931 LenX= 905369931 LenY= 905353106 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 1.13301 0.85849 1.01423 0.93122 1.05860 0.88460 1.27337 0.28806 0.22240 0.45685 1.13274 0.85883 0.99126 0.93632 1.06635 1.04144 1.18187 0.29390 0.30861 0.40997 1.15962 0.83049 0.87961 0.67288 0.97418 0.90027 1.04079 0.08522 0.16201 0.32338 1.15965 0.83045 0.87888 0.72604 0.92641 1.07647 0.95732 -0.03974 0.19831 0.31036 1.15965 0.83046 0.87755 0.72982 0.99665 1.01853 0.94065 0.09284 0.13993 0.32298 1.16025 0.82971 0.93573 0.82998 0.76332 1.02650 0.95903 -0.01367 0.23373 0.29595 1.15906 0.83133 0.82054 0.75187 1.00890 0.96334 1.18155 0.20301 0.18800 0.51288 1.15907 0.83135 0.82489 0.72671 0.95612 1.00919 1.18795 0.17710 0.18569 0.52095 1.17407 0.81420 0.75419 0.29872 0.81691 0.94868 0.90725 -0.04602 -0.00043 0.22754 1.17431 0.81408 0.78163 0.29503 0.90091 0.85772 0.83940 -0.04521 0.15910 0.21995 1.17441 0.81416 0.78270 0.19316 0.90013 0.87079 0.78239 0.05481 0.03907 0.16926 1.17446 0.81438 0.78437 0.23774 0.86964 0.86777 0.78507 -0.00232 0.25962 0.19326 0.48084 0.16283 0.48467 0.17102 0.48747 0.17465 0.48636 0.17147 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N N N N N C C C C H H H H -0.120822 -0.221312 -0.028452 -0.024147 -0.109063 -0.020521 -0.620476 -0.579015 0.104908 0.003062 0.219134 0.016016 0.356322 0.344314 0.337880 0.342174 0.00000 -1.63946348e+00 2.00562253e+00 2.16830744e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1671 5.0978 0.0055 6.5842 -63.0441 -65.7424 -69.2596 3.7907 -0.0398 -0.0069 2.9713 0.2730 -3.2443 3.7907 -0.0398 -0.0069 -99.3301 61.3081 0.1438 -1.2750 -10.7552 0.1689 8.4502 -4.2077 0.0423 0.0120 -1184.2818 -692.7715 -64.8283 24.3949 -0.9739 21.6753 0.0336 -0.3323 0.1301 -368.5513 -264.2107 -155.9557 -0.0224 -0.1878 -2.2482 0 -632.9237369 5.488E-9 3.164E-4 2.2090756,0.2029677,-2.4120433,2.8183034,-0.0296061,-0.0051406 C01 [X(C4H4N6O2)] -1.6394635 2.0056225 0.0021683 @ -0.000468620 -0.000020595 0.000129149 0.000579690 0.000692090 -0.000011795 0.000036549 -0.000926220 -0.000057678 0.000285471 0.000014376 -0.000153791 -0.000255476 -0.000169919 -0.000215425 0.000541382 -0.000119367 -0.000058851 0.000021763 0.000072842 0.000023348 -0.000030975 0.000000718 -0.000228773 -0.000841963 0.000240786 0.000083470 -0.000365089 0.000351896 -0.000225142 0.000489168 -0.000333253 -0.000096651 0.000075213 0.000191787 0.000873777 0.000035993 -0.000005443 0.000019719 -0.000111990 0.000009320 -0.000010793 -0.000011136 0.000064470 -0.000046925 0.000020021 -0.000063489 -0.000023639 164.08179999999993 AuxInfo=1/0/N:9,11,10,12,7,8,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,7.2,8.2,9.2,11.1/rA:16OO1NN2N2N2NNC3C3C3C3HHHH/rB:;s1s2;;;s1;;;s3;s4s6s9;s5s7s9;s4s5s8;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000267905 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H4N6O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.08179999999993 0 1 AuxInfo=1/0/N:9,11,10,12,7,8,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,7.2,8.2,9.2,11.1/rA:16OO1NN2N2N2NNC3C3C3C3HHHH/rB:;s1s2;;;s1;;;s3;s4s6s9;s5s7s9;s4s5s8;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10567.inp" -scrdir="/scratch/" chk=000267905-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 000267905 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 14 14 14 14 14 12 12 12 12 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 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 (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| 0.000926 0.000318 0.007327 0.002016 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.876507e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 686.9443322451 128 304 128 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.08179999999993 AuxInfo=1/0/N:9,11,10,12,7,8,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,7.2,8.2,9.2,11.1/rA:16OO1NN2N2N2NNC3C3C3C3HHHH/rB:;s1s2;;;s1;;;s3;s4s6s9;s5s7s9;s4s5s8;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.532013 0.000000 1.628223 1.271259 0.000000 3.570797 4.827261 3.597877 0.000000 4.640566 4.514331 3.694173 2.487307 0.000000 1.405023 3.631265 2.441889 2.442428 4.150954 0.000000 4.532038 3.120129 3.000219 4.244294 2.362175 4.769005 0.000000 5.784001 6.465961 5.400190 2.336020 2.329143 4.767813 4.691316 0.000000 2.323932 2.426838 1.343055 2.470393 2.407194 2.329635 2.439466 4.070945 0.000000 2.237820 3.571862 2.308394 1.370405 2.794183 1.368173 3.745045 3.551126 1.449800 0.000000 3.769248 3.205404 2.533941 2.876813 1.342689 3.672107 1.367629 3.558740 1.451541 2.493353 0.000000 4.486025 5.107143 4.029831 1.356938 1.407831 3.600846 3.629224 1.370372 2.702152 2.290496 2.355917 0.000000 4.327076 2.421862 2.702421 4.834717 3.283906 4.862068 1.020898 5.596220 2.636174 4.072813 2.081653 4.436993 0.000000 5.530634 4.092527 4.016910 4.828839 2.569283 5.676300 1.018516 4.797013 3.360076 4.553125 2.062300 3.965533 1.771013 0.000000 6.550323 6.922522 5.966016 3.257600 2.472214 5.641877 4.726726 1.016259 4.623477 4.356009 3.811002 2.067810 5.706583 4.613113 0.000000 6.086822 7.105864 5.957835 2.516032 3.265170 4.909126 5.613183 1.016998 4.679278 3.871007 4.402653 2.064431 6.474787 5.784477 1.775656 0.000000 C4H4N6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.08179999999993 AuxInfo=1/0/N:9,11,10,12,7,8,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,7.2,8.2,9.2,11.1/rA:16OO1NN2N2N2NNC3C3C3C3HHHH/rB:;s1s2;;;s1;;;s3;s4s6s9;s5s7s9;s4s5s8;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; 1.6282697 0.8459926 0.5567336 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= 3240 NPrTT= 17284 LenC2= 3045 LenP2D= 11090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.61D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -632.655787169946 -632.518671324920 0.137115845026 -632.128085372749 0.390585952171 -632.242758230026 -0.114672857277 -632.415629192786 -0.172870962760 -632.814716752121 -0.399087559335 -632.735477759813 0.079238992307 -632.814854707073 -0.079376947260 -632.902850023039 -0.087995315966 -632.922230953779 -0.019380930740 -632.923529849506 -0.001298895727 -632.923690566279 -0.000160716773 -632.923729043389 -0.000038477110 -632.923731055489 -0.000002012100 -632.923733129734 -0.000002074244 -632.923735959968 -0.000002830235 -632.923735620133 0.000000339835 -632.923735937686 -0.000000317553 -632.923736018209 -0.000000080524 -632.923736065851 -0.000000047642 -632.923736068958 -0.000000003107 -632.923736069097 -0.000000000139 -632.923736069121 -0.000000000024 -632.923736069126 -0.000000000005 -632.923736069 24 6.303613618991e+02 -2.854505455540e+03 9.042760253269e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227654. IVT= 69478 IEndB= 69478 NGot= 939524096 MDV= 905369723 LenX= 905369723 LenY= 905352898 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= 8256 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163174. 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= 8256 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= 7.17D-15 1.96D-09 XBig12= 7.37D+02 2.18D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.17D-15 1.96D-09 XBig12= 9.29D+02 5.54D+00. 48 vectors produced by pass 2 Test12= 7.17D-15 1.96D-09 XBig12= 4.04D+00 2.66D-01. 48 vectors produced by pass 3 Test12= 7.17D-15 1.96D-09 XBig12= 5.77D-03 1.09D-02. 45 vectors produced by pass 4 Test12= 7.17D-15 1.96D-09 XBig12= 2.05D-06 1.52D-04. 15 vectors produced by pass 5 Test12= 7.17D-15 1.96D-09 XBig12= 1.57D-10 2.06D-06. 2 vectors produced by pass 6 Test12= 7.17D-15 1.96D-09 XBig12= 2.76D-14 2.89D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 254 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.527 6.170 116.633 -0.006 0.002 37.064 419.820 43.034 386.025 0.053 0.046 53.892 (Enter /mnt/data/applications/G09/g09/l716.exe) PT465.100S Fri Mar 2 01:43:11 2018 -18.87212 -18.83079 -14.18785 -14.07152 -14.06013 -14.03673 -14.02490 -14.00965 -10.03995 -10.03168 -9.99951 -9.99528 -1.09734 -1.02847 -0.95121 -0.90150 -0.85660 -0.82852 -0.82741 -0.76821 -0.66490 -0.61931 -0.59722 -0.55277 -0.54758 -0.51623 -0.48932 -0.47416 -0.46994 -0.45425 -0.44640 -0.41406 -0.38300 -0.37949 -0.35298 -0.32726 -0.30766 -0.29077 -0.25609 -0.25391 -0.24045 -0.22826 -0.20290 -0.12987 -0.09496 -0.04608 -0.04238 0.02876 0.04403 0.05691 0.07627 0.07934 0.09577 0.10855 0.13900 0.15744 0.17854 0.19902 0.21691 0.22517 0.22892 0.25174 0.25887 0.30156 0.30629 0.31207 0.32647 0.32764 0.34779 0.35131 0.37897 0.39131 0.39709 0.41459 0.43416 0.44793 0.45345 0.47963 0.48466 0.51211 0.51862 0.52479 0.52491 0.56741 0.57019 0.58892 0.61163 0.63869 0.64269 0.66259 0.66343 0.69960 0.70879 0.74480 0.76971 0.77840 0.79453 0.82339 0.84477 0.88195 0.91484 0.94869 0.96703 0.99453 1.01698 1.03176 1.08538 1.16890 1.26075 1.32450 1.35082 1.37904 1.45845 1.48320 1.57813 1.72415 22.27488 22.42216 22.53170 22.62145 31.36713 31.42082 31.43763 31.45920 31.51908 31.53480 41.40938 41.50672 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N N N N N C C C C H H H H -0.120824 -0.221315 -0.028436 -0.024163 -0.109084 -0.020519 -0.620484 -0.579020 0.104885 0.003057 0.219161 0.016046 0.356328 0.344316 0.337881 0.342173 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 N N C C C C -0.120824 -0.221315 -0.028436 -0.024163 -0.109084 -0.020519 0.080159 0.101034 0.104885 0.003057 0.219161 0.016046 0.00000 -1.60483960e+00 2.03342354e+00 3.43887575e-03 1.54526720e+02 6.17002241e+00 1.16632991e+02 -5.62808265e-03 2.24328614e-03 3.70638325e+01 -8.5430 -5.5629 -3.2730 -0.0006 -0.0003 0.0003 94.0933 168.9377 206.9547 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 94.0925 168.9364 206.9546 214.0417 247.1917 311.4379 329.3882 376.6557 408.2202 456.2882 493.0613 494.9731 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