Gaussian 09 GINC-KIMIK2076 CBGUSER 000114926 EM64L-G09RevD.01 4-Oct-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 146.08639999999997 0 1 AuxInfo=1/0/N:10,11,7,8,9,5,6,3,4,2,1/E:(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,11.1/rA:18O1NN2N2NNC3C3C3C3C3HHHHHHH/rB:;;;;;s2;s3s5s7;s4s6s7;s3s4;s1s2;s2;s10;s5;s5;s6;s6;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24627.inp" -scrdir="/scratch/" chk=000114926.chk nprocshared=4 mem=3GB #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 000114926 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 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 (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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 10 11 11 7 11 12 8 10 9 10 8 14 15 9 16 17 8 9 13 18 1.2191 1.4259 1.4012 1.0178 1.3879 1.3584 1.3863 1.3595 1.3752 1.0101 1.0047 1.3806 1.012 1.0067 1.4299 1.4284 1.1046 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 8 9 8 8 14 9 9 16 2 2 8 3 3 5 4 4 6 3 3 4 1 1 2 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 10 10 14 15 15 16 17 17 8 9 9 5 7 7 6 7 7 4 13 13 2 18 18 121.9418 117.3352 120.7226 117.1641 117.1755 119.9055 121.3334 118.0127 118.931 120.2513 116.8292 121.5475 121.7173 116.7325 115.8354 121.3699 122.7828 115.8809 121.4447 122.6131 126.1005 116.9624 116.9369 118.3562 125.3537 116.2899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 7 7 12 12 10 10 8 8 10 10 9 9 14 14 15 15 16 16 17 17 2 2 9 9 2 2 8 8 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 8 8 10 10 9 9 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 8 9 8 9 1 18 1 18 5 7 4 13 6 7 3 13 3 7 3 7 4 7 4 7 3 5 3 5 4 6 4 6 -96.3184 84.2982 83.4432 -95.9402 179.6982 -0.445 -0.0555 179.8014 -178.0212 0.7593 -0.3425 179.5064 -175.966 1.2566 -0.6595 179.4916 -4.1572 177.0813 -174.0494 7.1891 -9.1808 173.6323 -166.0112 16.8019 -179.5963 -0.9018 -0.1836 178.5108 178.5551 -4.4116 -0.8565 176.1768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 108 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= 3240 NPrTT= 16905 LenC2= 3086 LenP2D= 11229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.90D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.01020 0.01518 0.01596 0.01667 0.01744 0.01849 0.01857 0.01940 0.01979 0.02010 0.02058 0.02206 0.05175 0.08091 0.15221 0.15990 0.16001 0.16013 0.16052 0.16096 0.16368 0.21996 0.23330 0.24586 0.24862 0.25022 0.25112 0.25291 0.26538 0.33230 0.34479 0.39407 0.40481 0.42055 0.44990 0.45454 0.45783 0.45905 0.46041 0.46796 0.47327 0.48173 0.49964 0.51199 0.52768 0.53442 0.90966 RFO step: Lambda=-3.96349897D-07. 1 2 3 0.00117574 0.00000133 0.00000000 0.00000089 0.00000043 0.00000043 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 2.37741 2.72046 2.63951 1.94289 2.61035 2.56893 2.61044 2.56889 2.59744 1.92323 1.92092 2.59775 1.92329 1.92085 2.69563 2.69549 2.06927 2.10340 2.15543 2.09565 2.03208 2.02037 2.02052 2.05603 2.12141 2.10506 2.05594 2.12145 2.10503 2.12004 2.12004 2.04309 2.03102 2.12399 2.12817 2.03103 2.12384 2.12831 2.23454 2.02417 2.02448 2.16716 2.16348 1.95254 -1.57989 1.56772 1.56791 -1.56767 -3.13697 0.00481 -0.00137 3.14041 -3.14018 -0.00071 -0.00308 3.13793 3.13993 0.00181 0.00254 -3.13848 -0.01188 3.13183 -3.11393 0.02979 0.01426 -3.13081 3.11427 -0.03081 -3.13136 0.00800 0.00448 -3.13935 3.13078 -0.00715 -0.00506 3.14020 0.00032 -0.00004 -0.00017 0.00005 -0.00002 0.00001 -0.00006 0.00002 0.00005 0.00001 -0.00002 -0.00005 -0.00001 -0.00004 -0.00002 0.00001 -0.00001 0.00004 -0.00003 0.00006 -0.00003 0.00001 -0.00002 -0.00006 0.00000 0.00006 -0.00004 -0.00004 0.00008 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00012 0.00002 0.00010 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00004 0.00000 -0.00002 0.00004 -0.00003 0.00000 0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00022 -0.00009 -0.00036 0.00018 0.00000 0.00006 -0.00001 0.00009 0.00004 0.00006 -0.00002 -0.00016 -0.00003 -0.00011 0.00003 0.00003 0.00000 0.00027 -0.00021 0.00033 -0.00011 0.00002 0.00000 -0.00023 -0.00008 0.00032 -0.00026 -0.00015 0.00040 -0.00006 -0.00006 0.00012 0.00005 -0.00008 0.00003 0.00008 -0.00007 -0.00001 0.00001 0.00000 0.00000 -0.00044 0.00021 0.00023 0.00074 0.00075 0.00014 0.00015 -0.00075 -0.00003 -0.00017 0.00055 -0.00016 0.00000 -0.00036 -0.00001 -0.00031 -0.00019 0.00045 0.00011 0.00039 0.00024 -0.00014 -0.00030 -0.00007 -0.00019 0.00000 -0.00012 0.00021 0.00038 0.00021 0.00037 -0.00011 0.00002 -0.00010 0.00002 0.00019 0.00001 -0.00002 -0.00001 -0.00003 -0.00004 -0.00013 -0.00001 0.00008 -0.00001 -0.00001 0.00013 0.00005 0.00005 -0.00007 0.00000 -0.00003 -0.00008 0.00002 0.00015 -0.00015 0.00005 -0.00008 -0.00018 0.00007 0.00016 0.00002 -0.00012 0.00022 0.00005 -0.00006 0.00002 -0.00004 -0.00009 0.00013 -0.00003 0.00007 -0.00003 0.00003 0.00005 -0.00008 -0.00005 -0.00019 0.00025 0.00243 0.00224 0.00039 0.00020 -0.00150 -0.00224 0.00047 -0.00027 0.00129 -0.00020 -0.00059 0.00073 0.00114 -0.00043 0.00090 -0.00042 -0.00034 0.00116 -0.00167 -0.00017 -0.00200 -0.00043 0.00127 0.00284 0.00039 -0.00118 0.00057 -0.00101 -0.00006 -0.00172 -0.00024 -0.00190 0.00042 -0.00008 -0.00039 0.00016 -0.00003 0.00002 -0.00013 0.00008 0.00012 0.00004 -0.00003 -0.00003 0.00002 -0.00006 -0.00003 0.00003 -0.00002 0.00019 -0.00019 0.00047 -0.00027 0.00007 -0.00008 -0.00041 -0.00001 0.00048 -0.00024 -0.00026 0.00062 -0.00002 -0.00012 0.00014 0.00001 -0.00017 0.00015 0.00005 0.00000 -0.00005 0.00003 0.00005 -0.00008 -0.00049 0.00002 0.00047 0.00317 0.00299 0.00053 0.00035 -0.00225 -0.00227 0.00030 0.00028 0.00113 -0.00020 -0.00095 0.00073 0.00083 -0.00063 0.00136 -0.00032 0.00006 0.00139 -0.00181 -0.00047 -0.00207 -0.00062 0.00127 0.00273 0.00060 -0.00080 0.00077 -0.00063 -0.00017 -0.00170 -0.00034 -0.00187 2.37782 2.72038 2.63912 1.94305 2.61032 2.56895 2.61031 2.56896 2.59756 1.92328 1.92089 2.59771 1.92331 1.92079 2.69560 2.69552 2.06925 2.10360 2.15524 2.09612 2.03181 2.02044 2.02044 2.05561 2.12141 2.10554 2.05570 2.12119 2.10566 2.12002 2.11992 2.04323 2.03103 2.12382 2.12833 2.03108 2.12385 2.12826 2.23457 2.02421 2.02440 2.16668 2.16349 1.95302 -1.57672 1.57071 1.56844 -1.56732 -3.13922 0.00254 -0.00106 3.14070 -3.13905 -0.00090 -0.00403 3.13866 3.14075 0.00118 0.00389 -3.13879 -0.01182 3.13323 -3.11573 0.02931 0.01219 -3.13143 3.11554 -0.02808 -3.13076 0.00720 0.00525 -3.13998 3.13061 -0.00885 -0.00540 3.13833 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000319 0.000053 0.006236 0.001176 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.039203e-07 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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 10 11 11 7 11 12 8 10 9 10 8 14 15 9 16 17 8 9 13 18 1.2581 1.4396 1.3968 1.0281 1.3813 1.3594 1.3814 1.3594 1.3745 1.0177 1.0165 1.3747 1.0178 1.0165 1.4265 1.4264 1.095 1.1131 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-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 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 7 7 11 8 9 8 8 14 9 9 16 2 2 8 3 3 5 4 4 6 3 3 4 1 1 2 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 10 10 14 15 15 16 17 17 8 9 9 5 7 7 6 7 7 4 13 13 2 18 18 123.4972 120.072 116.4299 115.7589 115.7672 117.8017 121.548 120.6111 117.7968 121.5502 120.6096 121.4691 121.4694 117.0607 116.369 121.6957 121.9352 116.3694 121.6873 121.943 128.0295 115.9762 115.9943 124.1694 123.9581 111.8725 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 11 11 12 12 7 7 12 12 10 10 8 8 10 10 9 9 14 14 15 15 16 16 17 17 2 2 9 9 2 2 8 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 8 8 10 10 9 9 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 8 9 8 9 1 18 1 18 5 7 4 13 6 7 3 13 3 7 3 7 4 7 4 7 3 5 3 5 4 6 4 -90.5209 89.8236 89.8344 -89.8211 -179.7351 0.2757 -0.0785 179.9324 -179.9193 -0.0404 -0.1767 179.7902 179.9046 0.1035 0.1454 -179.8215 -0.6806 179.4408 -178.4149 1.7066 0.8172 -179.3823 178.4344 -1.7651 -179.4137 0.4585 0.2564 -179.8715 179.3804 -0.4096 -0.2897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.08639999999997 AuxInfo=1/0/N:10,11,7,8,9,5,6,3,4,2,1/E:(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,11.1/rA:18O1NN2N2NNC3C3C3C3C3HHHHHHH/rB:;;;;;s2;s3s5s7;s4s6s7;s3s4;s1s2;s2;s10;s5;s5;s6;s6;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.252154 0.000000 5.786582 3.763187 0.000000 5.743867 3.762353 2.422778 0.000000 4.516829 2.921232 2.341158 4.168907 0.000000 4.370582 2.923978 4.173103 2.344945 4.917094 0.000000 3.562223 1.425924 2.457005 2.455194 2.462801 2.464154 0.000000 4.481299 2.492266 1.387868 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0.00055 0.01118 0.00009 0.00571 -0.01093 0.00014 0.00020 -0.01502 -0.00592 0.03044 -0.00015 0.00590 0.00766 -0.04043 -0.06630 -0.00375 -0.00633 0.03294 0.00456 0.00341 -0.14604 -0.00507 0.01389 0.00023 0.06584 -0.21970 0.00904 0.14588 0.00954 0.05713 0.00243 -0.00374 0.08322 -0.01782 -0.05323 -0.41420 0.11147 0.01953 -0.90429 0.12894 -0.57758 -0.25384 -0.48197 -0.11924 -0.12332 -0.30240 -0.05443 -0.19347 1.03859 1.59368 0.37183 -0.34860 -1.31545 0.26086 0.55195 -0.14988 -0.99359 -0.19716 0.07338 -0.04351 0.09892 0.16879 -0.86856 -0.25346 0.10620 -0.10078 0.08193 0.13714 0.11882 -0.07801 0.74209 -0.36066 0.06751 -0.04154 -0.21331 -0.24538 -0.38166 -0.63297 -0.35109 0.10647 -0.23881 -0.89567 0.85839 0.82287 -0.50563 -0.65756 0.05666 0.24922 0.41583 -1.36232 -1.57788 -0.65742 -0.64767 -2.54699 1.30903 0.74242 0.03053 0.00815 0.17559 0.31284 -0.02569 -1.06359 -0.03261 -0.11072 0.00684 0.01916 0.00906 -0.00122 0.00301 0.04981 0.03896 -0.00334 -0.07256 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13246 0.85927 0.97324 0.83438 1.09431 1.02158 1.28803 0.22819 0.35672 0.42460 1.15914 0.83113 0.81999 0.73003 0.96830 1.16734 0.98956 0.10787 0.46579 0.19936 1.15972 0.83039 0.88385 0.72901 0.99292 1.03606 0.91043 0.12033 0.09432 0.31735 1.15972 0.83039 0.88373 0.72874 0.91287 1.12525 0.90156 -0.03784 0.26962 0.30062 1.15904 0.83135 0.82066 0.73149 1.01047 0.96204 1.19132 0.19375 0.19157 0.52398 1.15908 0.83130 0.82309 0.74104 1.00227 0.97441 1.17744 0.19117 0.19833 0.50813 1.17413 0.81430 0.73543 0.32739 0.81000 0.90031 0.93211 -0.02556 0.01374 0.26233 1.17446 0.81409 0.77797 0.26826 0.89782 0.86227 0.77151 0.06830 0.01063 0.18824 1.17446 0.81408 0.77797 0.27356 0.86651 0.89547 0.76935 -0.02082 0.10449 0.18555 1.17449 0.81427 0.78362 0.47869 0.95129 0.85245 0.74603 0.14258 0.20002 0.20437 1.17456 0.81422 0.79981 0.38903 0.85003 0.74691 0.91828 0.06188 0.16175 0.17872 0.48868 0.18709 0.51100 0.24928 0.48982 0.17390 0.49713 0.17914 0.49052 0.17657 0.49769 0.18368 0.51211 0.27980 -0.2984 0.4715 -1.3342 1.4461 -83.7374 -52.2624 -61.7033 6.2004 3.2846 2.6640 -17.8364 13.6386 4.1977 6.2004 3.2846 2.6640 75.4120 13.7632 -5.9805 -11.9287 -24.2592 -8.7879 -10.3384 -1.7629 -6.8585 -1.4327 -1657.7219 -561.1290 -112.8201 99.4295 37.5066 114.8711 6.0984 3.3175 -50.7023 -371.8070 -238.8533 -150.3251 -24.5205 18.8323 16.4447 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.08639999999997 AuxInfo=1/0/N:10,11,7,8,9,5,6,3,4,2,1/E:(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,11.1/rA:18O1NN2N2NNC3C3C3C3C3HHHHHHH/rB:;;;;;s2;s3s5s7;s4s6s7;s3s4;s1s2;s2;s10;s5;s5;s6;s6;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.346819 0.000000 5.852244 3.769213 0.000000 5.847328 3.769137 2.443962 0.000000 4.513430 2.905720 2.341783 4.175870 0.000000 4.500816 2.905890 4.176212 2.341965 4.891623 0.000000 3.663535 1.439605 2.452236 2.452113 2.449149 2.449314 0.000000 4.545305 2.500266 1.381338 2.802572 1.374508 3.713873 1.426466 0.000000 4.538834 2.500204 2.802759 1.381388 3.713652 1.374668 1.426391 2.433250 0.000000 6.305682 4.161190 1.359420 1.359396 3.563841 3.564077 2.721619 2.321263 2.321390 0.000000 1.258069 1.396768 4.659290 4.655682 3.583733 3.574521 2.498584 3.405238 3.400116 5.072985 0.000000 2.563795 1.028131 4.348582 4.348320 3.334800 3.334541 2.147752 3.090750 3.090613 4.755977 2.070362 0.000000 7.385630 5.256183 2.085920 2.086102 4.424514 4.424881 3.816625 3.304002 3.304232 1.095012 6.145396 5.834042 0.000000 5.451981 3.922460 2.485743 4.709288 1.017731 5.749687 3.351846 2.056686 4.489850 3.835693 4.549454 4.322522 4.504471 0.000000 3.804732 2.594321 3.282577 4.812376 1.016510 5.081478 2.683258 2.093951 4.088309 4.406050 3.081354 2.902357 5.339099 1.767102 0.000000 5.437797 3.922643 4.709516 2.485880 5.749608 1.017759 3.351952 4.489968 2.056801 3.835822 4.539450 4.322561 4.504775 6.546424 6.024637 0.000000 3.789324 2.594689 4.812774 3.282726 5.081625 1.016471 2.683549 4.088661 2.094085 4.406295 3.070354 2.902256 5.339442 6.024833 5.067625 1.767081 0.000000 2.094296 2.085253 4.430117 4.426129 3.640738 3.631099 2.611334 3.352299 3.346665 4.786479 1.113074 2.994204 5.794831 4.511137 3.335720 4.500137 3.324865 0.000000 1.7098476 0.8888594 0.6075542 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= 121 121 122 122 122 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 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= 3240 NPrTT= 16905 LenC2= 3086 LenP2D= 11217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.87D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -542.859133722314 -542.764468720851 0.094665001463 -542.994211003260 -0.229742282409 -543.009762142528 -0.015551139269 -543.056285080375 -0.046522937847 -543.058097246969 -0.001812166594 -543.058209693085 -0.000112446116 -543.058241885932 -0.000032192847 -543.058244460130 -0.000002574198 -543.058234931024 0.000009529106 -543.058234990042 -0.000000059017 -543.058235012949 -0.000000022908 -543.058235077308 -0.000000064358 -543.058235084086 -0.000000006778 -543.058235084364 -0.000000000278 -543.058235084393 -0.000000000029 -543.058235084400 -0.000000000007 -543.058235084 17 5.408433478769e+02 -2.451554396755e+03 7.761507511393e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31082510. IVT= 66202 IEndB= 66202 NGot= 402653184 MDV= 372551858 LenX= 372551858 LenY= 372536041 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.17392691e-01 1.85488348e-01 -5.24907024e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 -0.064543452 0.013621132 0.001433048 0.019391807 -0.008421983 0.015759268 0.001067737 0.005723105 0.000903022 -0.001073133 -0.005618693 0.000380650 -0.001107039 -0.004686846 0.000768884 0.002940475 0.005264880 -0.004761823 0.011414695 -0.001921763 0.000421248 0.011132238 -0.006152110 -0.000456849 0.010076057 -0.001566524 0.005795500 -0.007263717 0.001604103 -0.001711264 0.034992269 -0.002362270 -0.020082205 -0.010934052 0.003361461 -0.002826164 -0.006446002 0.001697868 -0.001151598 0.008522663 0.000424645 0.001279721 -0.011973663 0.001820829 -0.001977578 0.007017762 -0.004090491 0.002348384 -0.011245149 0.004051277 -0.000446829 0.008030507 -0.002748618 0.004324586 0.064543452 0.012201582 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -543.066335611753 -543.066380307738 -0.000044695986 -543.066380290427 0.000000017311 -543.066359289835 0.000021000592 -543.066359004537 0.000000285298 -543.066359472649 -0.000000468111 -543.066359477395 -0.000000004747 -543.066359493260 -0.000000015865 -543.066359493413 -0.000000000153 -543.066359493535 -0.000000000122 -543.066359493535 0.000000000000 -543.066359494 11 5.406531749492e+02 -2.447922255238e+03 7.743850343153e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31082389. IVT= 66202 IEndB= 66202 NGot= 402653184 MDV= 372551858 LenX= 372551858 LenY= 372536041 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= 7750 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 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 -18.757354 -14.055231 -14.030961 -14.030936 -13.998396 -13.998390 -10.013896 -10.000607 -10.000575 -9.966196 -9.956907 -0.966007 -0.924420 -0.879737 -0.870239 -0.838542 -0.786802 -0.706363 -0.615127 -0.598700 -0.585148 -0.534146 -0.520668 -0.505925 -0.473690 -0.450544 -0.448727 -0.424260 -0.396566 -0.385872 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105.848623 5.406531749492D+02 PT836.800S Wed Oct 4 02:34:37 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N N N N C C C C C H H H H H H H -0.212764 -0.438518 -0.074365 -0.074651 -0.615667 -0.606270 0.055822 0.166448 0.159356 -0.347799 -0.095195 0.324233 0.239719 0.336284 0.323728 0.332914 0.318635 0.208090 0.00000 -13.99839 -10.01390 -10.00061 -10.00057 -9.96620 -9.95691 -0.96601 -0.92442 -0.87974 -0.87024 -0.83854 -0.78680 -0.70636 -0.61513 -0.59870 -0.58515 -0.53415 -0.52067 -0.50592 -0.47369 -0.45054 -0.44873 -0.42426 -0.39657 -0.38587 -0.36898 -0.36726 -0.34149 -0.29574 -0.25791 -0.25230 -0.22538 -0.21662 -0.21198 -0.20382 -0.05860 -0.05008 -0.04097 0.03383 0.06036 0.06247 0.07768 0.09712 0.10637 0.11156 0.14148 0.15607 0.17114 0.17693 0.18873 0.21646 0.22744 0.24029 0.24990 0.27318 0.27630 0.27697 0.29088 0.29697 0.30129 0.33478 0.34660 0.36424 0.37749 0.38584 0.41016 0.41123 0.42000 0.44108 0.45113 0.46490 0.49690 0.52198 0.52282 0.54266 0.56611 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6PY 6PZ 2 N 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 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13255 0.85919 0.97713 0.85269 1.04869 1.01784 1.30268 0.23122 0.37078 0.44262 1.15917 0.83113 0.81966 0.73875 0.96479 1.16330 0.98458 0.10449 0.47249 0.19300 1.15974 0.83036 0.88624 0.73190 0.99207 1.02954 0.91551 0.11397 0.09483 0.31646 1.15974 0.83036 0.88622 0.73186 0.91609 1.11528 0.90578 -0.03415 0.26140 0.29802 1.15905 0.83135 0.81910 0.73975 1.00730 0.96118 1.18808 0.20499 0.19410 0.51736 1.15905 0.83135 0.81908 0.73986 0.99275 0.97652 1.18724 0.19001 0.20869 0.51779 1.17413 0.81431 0.73500 0.32176 0.79710 0.90090 0.94332 -0.01948 0.01056 0.25674 1.17445 0.81408 0.77935 0.26106 0.89889 0.86536 0.77271 0.06322 0.01047 0.18752 1.17445 0.81408 0.77934 0.26096 0.87113 0.89731 0.76847 -0.02402 0.10942 0.17592 1.17448 0.81425 0.78479 0.47206 0.95592 0.85445 0.74408 0.14671 0.20267 0.20477 1.17461 0.81426 0.79591 0.39712 0.84824 0.72704 0.91549 0.05836 0.17368 0.19056 0.48545 0.19472 0.51565 0.24130 0.48597 0.17642 0.48993 0.17987 0.48595 0.17641 0.48998 0.17982 0.50872 0.29931 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N N N N C C C C C H H H H H H H -0.235385 -0.431352 -0.070603 -0.070596 -0.622258 -0.622338 0.065661 0.172893 0.172939 -0.354186 -0.095270 0.319837 0.243057 0.337607 0.330194 0.337634 0.330200 0.191967 0.00000 -1.73334485e-02 9.47091748e-02 -4.99290520e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0441 0.2407 -1.2691 1.2925 -84.8414 -52.2089 -62.8417 6.9483 3.7964 1.2454 -18.2107 14.4218 3.7890 6.9483 3.7964 1.2454 80.0405 10.0650 -5.0276 -11.8539 -25.9327 -11.6496 -8.5439 -0.6021 -4.5661 -0.2974 -1699.8614 -559.9664 -122.4035 121.0589 46.9750 128.1867 -13.1319 4.5944 -63.1878 -375.9045 -246.3795 -155.4664 -29.8532 16.0340 19.6976 0 -543.0663595 9.533E-9 9.622E-5 -13.5392399,10.7222412,2.8169987,5.1658636,2.8225164,0.9259157 C01 [X(C5H7N5O1)] -0.0173334 0.0947092 -0.4992905 @ -0.000293199 0.000091701 -0.000107018 -0.000086582 -0.000082248 0.000052039 -0.000028149 -0.000012874 0.000021413 -0.000076279 -0.000034853 0.000043880 -0.000073750 0.000124244 0.000018479 -0.000091560 -0.000062176 0.000075376 0.000019030 0.000042820 0.000039015 -0.000017105 -0.000033941 0.000085224 0.000030310 -0.000037858 -0.000097911 0.000032548 0.000032845 -0.000119693 0.000503820 -0.000055699 -0.000006762 -0.000052545 0.000048746 -0.000028972 -0.000016684 -0.000021942 0.000032714 0.000058465 -0.000044228 0.000000100 0.000018559 -0.000036432 -0.000013160 0.000050535 0.000033342 -0.000011516 0.000051796 0.000066547 -0.000027406 -0.000029211 -0.000017992 0.000044198 146.08639999999997 AuxInfo=1/0/N:10,11,7,8,9,5,6,3,4,2,1/E:(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,11.1/rA:18O1NN2N2NNC3C3C3C3C3HHHHHHH/rB:;;;;;s2;s3s5s7;s4s6s7;s3s4;s1s2;s2;s10;s5;s5;s6;s6;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000114926 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H7N5O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.08639999999997 0 1 AuxInfo=1/0/N:10,11,7,8,9,5,6,3,4,2,1/E:(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,11.1/rA:18O1NN2N2NNC3C3C3C3C3HHHHHHH/rB:;;;;;s2;s3s5s7;s4s6s7;s3s4;s1s2;s2;s10;s5;s5;s6;s6;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28376.inp" -scrdir="/scratch/" chk=000114926-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 000114926 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 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 (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| 0.000501 0.000110 0.014301 0.003395 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.197202e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 589.8177157976 124 292 124 40 40 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 0 146.08639999999997 AuxInfo=1/0/N:10,11,7,8,9,5,6,3,4,2,1/E:(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,11.1/rA:18O1NN2N2NNC3C3C3C3C3HHHHHHH/rB:;;;;;s2;s3s5s7;s4s6s7;s3s4;s1s2;s2;s10;s5;s5;s6;s6;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.346819 0.000000 5.852244 3.769212 0.000000 5.847327 3.769137 2.443962 0.000000 4.513430 2.905720 2.341783 4.175870 0.000000 4.500816 2.905890 4.176212 2.341965 4.891624 0.000000 3.663536 1.439605 2.452236 2.452113 2.449149 2.449314 0.000000 4.545305 2.500265 1.381338 2.802571 1.374508 3.713873 1.426465 0.000000 4.538833 2.500203 2.802759 1.381387 3.713652 1.374668 1.426391 2.433249 0.000000 6.305681 4.161190 1.359421 1.359395 3.563842 3.564076 2.721618 2.321263 2.321389 0.000000 1.258069 1.396768 4.659290 4.655682 3.583732 3.574521 2.498584 3.405237 3.400116 5.072984 0.000000 2.563795 1.028131 4.348581 4.348319 3.334799 3.334541 2.147752 3.090749 3.090613 4.755977 2.070362 0.000000 7.385630 5.256183 2.085921 2.086103 4.424514 4.424881 3.816625 3.304002 3.304233 1.095012 6.145397 5.834042 0.000000 5.451980 3.922459 2.485742 4.709288 1.017730 5.749687 3.351846 2.056686 4.489849 3.835693 4.549454 4.322522 4.504470 0.000000 3.804731 2.594321 3.282576 4.812376 1.016510 5.081478 2.683258 2.093951 4.088309 4.406050 3.081353 2.902357 5.339100 1.767103 0.000000 5.437797 3.922643 4.709516 2.485879 5.749608 1.017758 3.351952 4.489967 2.056802 3.835821 4.539449 4.322561 4.504776 6.546424 6.024637 0.000000 3.789324 2.594690 4.812774 3.282726 5.081625 1.016471 2.683550 4.088661 2.094086 4.406295 3.070354 2.902256 5.339443 6.024833 5.067625 1.767081 0.000000 2.094296 2.085253 4.430116 4.426128 3.640738 3.631099 2.611334 3.352299 3.346664 4.786479 1.113074 2.994203 5.794831 4.511137 3.335720 4.500137 3.324865 0.000000 C5H7N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.08639999999997 AuxInfo=1/0/N:10,11,7,8,9,5,6,3,4,2,1/E:(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,11.1/rA:18O1NN2N2NNC3C3C3C3C3HHHHHHH/rB:;;;;;s2;s3s5s7;s4s6s7;s3s4;s1s2;s2;s10;s5;s5;s6;s6;s11;/rC:;;;;;;;;;;;;;;;;;; 1.7098476 0.8888596 0.6075543 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= 16905 LenC2= 3086 LenP2D= 11217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.87D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -542.870195192010 -542.737326156392 0.132869035619 -543.000768993831 -0.263442837439 -543.023654906832 -0.022885913001 -543.061987421813 -0.038332514981 -543.066217248120 -0.004229826307 -543.066429602774 -0.000212354654 -543.066456483074 -0.000026880300 -543.066459546779 -0.000003063705 -543.066351775879 0.000107770900 -543.066351787672 -0.000000011793 -543.066351937104 -0.000000149431 -543.066352038513 -0.000000101409 -543.066352051223 -0.000000012710 -543.066352051744 -0.000000000521 -543.066352051784 -0.000000000040 -543.066352051807 -0.000000000023 -543.066352052 17 5.406532374280e+02 -2.447922354928e+03 7.743850496506e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31082593. IVT= 66406 IEndB= 66406 NGot= 939524096 MDV= 909422566 LenX= 909422566 LenY= 909406749 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= 7750 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31074826. 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= 7750 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= 5.89D-15 1.75D-09 XBig12= 2.64D+02 1.01D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.89D-15 1.75D-09 XBig12= 8.46D+01 2.16D+00. 54 vectors produced by pass 2 Test12= 5.89D-15 1.75D-09 XBig12= 6.34D-01 1.21D-01. 54 vectors produced by pass 3 Test12= 5.89D-15 1.75D-09 XBig12= 9.93D-04 5.00D-03. 42 vectors produced by pass 4 Test12= 5.89D-15 1.75D-09 XBig12= 1.81D-07 6.40D-05. 8 vectors produced by pass 5 Test12= 5.89D-15 1.75D-09 XBig12= 1.89D-11 7.07D-07. 1 vectors produced by pass 6 Test12= 5.89D-15 1.75D-09 XBig12= 3.26D-15 6.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 267 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.404 0.060 107.842 4.530 -0.021 50.053 231.467 0.255 229.670 12.175 -0.058 79.341 (Enter /mnt/data/applications/G09/g09/l716.exe) PT496.900S Wed Oct 4 02:36:53 2017 -18.75735 -14.05522 -14.03096 -14.03093 -13.99840 -13.99839 -10.01389 -10.00061 -10.00058 -9.96619 -9.95692 -0.96600 -0.92442 -0.87974 -0.87024 -0.83854 -0.78680 -0.70637 -0.61513 -0.59870 -0.58515 -0.53415 -0.52067 -0.50592 -0.47369 -0.45055 -0.44873 -0.42426 -0.39657 -0.38587 -0.36898 -0.36726 -0.34149 -0.29574 -0.25790 -0.25230 -0.22537 -0.21662 -0.21199 -0.20382 -0.05860 -0.05007 -0.04098 0.03384 0.06035 0.06247 0.07767 0.09712 0.10637 0.11154 0.14148 0.15607 0.17114 0.17693 0.18873 0.21647 0.22744 0.24030 0.24978 0.27319 0.27628 0.27698 0.29089 0.29701 0.30131 0.33480 0.34658 0.36423 0.37746 0.38584 0.41014 0.41125 0.42002 0.44106 0.45113 0.46487 0.49692 0.52198 0.52281 0.54265 0.56610 0.58022 0.58882 0.61984 0.65372 0.65445 0.66397 0.66946 0.71546 0.73182 0.74761 0.78197 0.79740 0.81335 0.82566 0.83931 0.84287 0.90653 0.92453 0.95330 0.99247 1.00962 1.02328 1.08620 1.10620 1.13565 1.17900 1.29971 1.32054 1.39851 1.50522 1.52221 1.59624 22.30426 22.40607 22.47094 22.55092 22.67636 31.43336 31.45023 31.47592 31.54323 31.55236 41.50007 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N N N N C C C C C H H H H H H H -0.235423 -0.431416 -0.070445 -0.070503 -0.622164 -0.622332 0.065798 0.172660 0.172845 -0.354199 -0.095226 0.319831 0.243039 0.337596 0.330156 0.337626 0.330191 0.191966 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N N N N C C C C C -0.235423 -0.111585 -0.070445 -0.070503 0.045588 0.045484 0.065798 0.172660 0.172845 -0.111160 0.096740 0.00000 -2.65407674e-02 4.91062029e-03 -5.07724293e-01 1.20404149e+02 6.03657181e-02 1.07841960e+02 4.53039292e+00 -2.08999869e-02 5.00525743e+01 -12.1463 0.0008 0.0008 0.0009 6.7475 8.6859 48.6778 90.5887 152.6338 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 48.6476 90.5885 152.6337 154.3871 213.8018 286.1908 294.2832 368.9859 414.8423 466.2900 476.4886 505.0181 525.9043 537.0995 545.7411 551.8339 592.2057 670.5265 681.2751 757.1286 798.5045 868.6145 950.5394 958.9144 967.1570 994.1280 1140.8262 1170.5532 1228.4096 1301.8664 1301.9194 1338.7159 1341.5636 1397.9981 1433.2777 1492.9789 1545.5661 1558.8871 1611.3778 1612.3755 1648.0963 2953.9426 3155.3739 3458.5669 3547.1237 3548.9286 3700.7339 3700.9798 6.0946 5.2620 2.0988 5.2515 7.3199 3.4531 4.3648 3.6571 5.9710 1.2035 1.1381 2.8564 3.0395 8.8091 1.0709 1.2652 5.5973 2.5512 2.1889 6.1292 8.8053 8.6651 1.4444 2.3802 1.9137 1.4987 2.7223 4.4840 3.4376 3.9096 4.7618 1.2519 1.7591 1.6701 2.4053 3.6796 5.9942 2.7101 1.7188 1.5674 4.3331 1.0882 1.0921 1.0751 1.0442 1.0447 1.1049 1.1049 0.0085 0.0254 0.0288 0.0737 0.1971 0.1666 0.2227 0.2934 0.6054 0.1542 0.1522 0.4292 0.4953 1.4972 0.1879 0.2270 1.1566 0.6758 0.5986 2.0701 3.3079 3.8519 0.7689 1.2895 1.0547 0.8727 2.0875 3.6199 3.0563 3.9040 4.7555 1.3219 1.8654 1.9231 2.9112 4.8323 8.4363 3.8802 2.6295 2.4008 6.9346 5.5944 6.4062 7.5772 7.7412 7.7524 8.9158 8.9166 4.4554 7.3886 1.2633 0.6145 0.0809 7.3212 3.1151 39.7825 4.2437 1.4133 390.8571 1.9982 58.2308 3.3133 0.8133 80.4112 12.3321 41.7719 58.8027 34.1390 10.0712 20.8470 9.2861 17.8237 6.4237 5.1530 19.1603 37.1852 106.0117 80.0387 59.6811 37.8608 25.5719 1.1560 8.6372 114.1000 10.8993 180.8890 763.2298 21.0306 454.8066 55.7230 24.1682 18.3565 173.3149 8.4797 19.1487 73.9693 8 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.36 0.00 0.00 -0.21 0.00 -0.09 0.02 0.05 0.09 0.02 -0.04 -0.18 -0.11 0.06 0.18 -0.11 -0.06 0.00 -0.12 0.00 -0.09 -0.07 0.03 0.09 -0.07 -0.03 0.00 0.06 0.00 0.00 0.22 0.00 0.00 -0.40 0.00 0.00 0.14 0.00 -0.24 -0.07 0.08 -0.17 -0.18 -0.01 0.24 -0.08 -0.08 0.17 -0.18 0.01 0.00 0.42 0.00 0.07 0.00 0.24 -0.01 0.00 -0.05 -0.05 0.00 0.13 -0.05 0.00 0.13 0.01 0.00 -0.24 0.01 0.00 -0.24 0.00 0.00 -0.12 -0.01 0.00 -0.08 -0.01 0.00 -0.08 -0.08 0.00 0.26 0.10 0.00 0.07 -0.10 0.00 -0.02 -0.12 0.00 0.49 0.00 0.00 -0.16 0.04 0.00 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