Gaussian 09 GINC-KIMIK2073 CBGUSER 000117475 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.0938 0 1 AuxInfo=1/0/N:8,9,10,11,6,7,12,5,4,3,1,2/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1/rA:19O1O1NNN2C3C3C3C3C3C3C3HHHHHHH/rB:;s1s2;;;;s3;s6;s6;s7s8;s7s9;s4s5s6;s8;s9;s10;s11;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9420.inp" -scrdir="/scratch/" chk=000117475.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000117475 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 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 3 3 7 12 17 18 12 19 8 9 12 10 11 10 13 11 14 15 16 1.2549 1.2548 1.4198 1.3938 1.0148 1.0123 1.3212 1.026 1.3948 1.3949 1.4542 1.3948 1.3948 1.3949 1.0843 1.3949 1.0867 1.0871 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A28 1 1 2 12 12 17 12 8 8 9 3 3 10 6 6 10 6 6 11 7 7 8 7 7 9 4 4 5 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 7 7 17 18 18 19 9 12 12 10 11 11 10 13 13 11 14 14 8 15 15 9 16 16 5 6 6 122.0167 118.9888 118.9945 120.1824 123.9011 115.9165 108.293 119.9936 120.0469 119.9594 119.9922 120.009 119.9987 120.0002 122.9826 117.0172 120.002 121.8729 118.1251 120.0047 121.9809 118.0144 120.0008 122.0071 117.9922 118.7754 121.3436 119.8807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1 1 2 2 17 17 18 18 19 19 9 9 12 12 8 8 12 12 8 8 9 9 3 3 11 11 3 3 10 10 6 6 13 13 6 6 14 14 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 12 12 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 10 11 10 11 5 6 5 6 4 6 10 13 10 13 11 14 11 14 4 5 4 5 8 15 8 15 9 16 9 16 7 15 7 15 7 16 7 16 -0.0068 179.9044 179.9798 -0.1089 -0.1012 -179.8889 179.9931 0.2054 0.1031 179.894 0.0047 179.996 -179.928 0.0633 0.0 -179.9824 179.9328 -0.0496 0.0018 -179.7836 -179.931 0.2837 179.9018 -0.0783 -0.0095 -179.9896 -179.8971 0.0652 0.0142 179.9765 0.0 179.9809 -179.9918 -0.0109 -0.0095 -179.9732 179.9736 0.0098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 114 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= 3471 LenP2D= 12436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.13D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01366 0.01430 0.01773 0.01775 0.01851 0.01901 0.01951 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02735 0.09715 0.11957 0.15734 0.16000 0.16000 0.16007 0.16051 0.17350 0.21512 0.22056 0.22130 0.24661 0.24928 0.25000 0.25001 0.25089 0.26036 0.34781 0.35062 0.35150 0.35379 0.35492 0.40649 0.41654 0.42276 0.42813 0.44882 0.45244 0.45674 0.46386 0.46506 0.46979 0.51783 0.63656 0.70069 0.81459 RFO step: Lambda=-5.61370902D-07. 1 2 0.00071618 0.00000040 0.00000191 0.00000189 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 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2.44271 2.44053 2.80091 2.63663 1.92304 1.92015 2.49411 1.96524 2.68544 2.68561 2.84388 2.66507 2.67084 2.66060 2.06925 2.65402 2.06629 2.06523 2.06523 2.16358 2.06003 2.05958 2.08982 2.14479 2.04858 1.98813 2.07493 2.15152 2.05673 2.07529 2.08195 2.12594 2.11032 2.12401 2.04886 2.11203 2.04670 2.12446 2.07164 2.08459 2.12696 2.07152 2.08585 2.12581 2.19112 2.04250 2.04957 0.00017 -3.14130 3.14070 -0.00078 0.00080 -3.14136 -3.13827 0.00276 0.00010 -3.14092 0.00021 -3.14049 -3.14149 0.00100 -0.00019 3.14125 3.14150 -0.00024 0.00495 -3.13716 -3.13675 0.00432 3.14153 -0.00019 -0.00018 3.14128 -3.14151 0.00005 0.00020 -3.14142 -0.00003 -3.14149 3.14071 -0.00075 -0.00001 -3.14157 -3.14144 0.00018 -0.00008 -0.00010 0.00032 0.00003 0.00003 0.00003 -0.00013 0.00000 0.00003 0.00014 0.00013 -0.00001 0.00010 0.00015 0.00001 0.00003 0.00000 0.00004 0.00004 0.00017 -0.00009 -0.00008 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00007 -0.00008 -0.00001 -0.00003 0.00005 -0.00001 0.00004 -0.00002 -0.00001 -0.00005 0.00005 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00006 -0.00004 -0.00002 -0.00005 -0.00005 0.00005 0.00005 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00007 0.00021 -0.00009 -0.00001 -0.00008 -0.00016 0.00002 -0.00010 0.00002 0.00037 -0.00010 -0.00009 -0.00011 0.00002 -0.00018 0.00005 -0.00002 -0.00002 0.00005 -0.00003 -0.00005 0.00016 -0.00028 0.00012 0.00044 0.00011 0.00016 -0.00027 -0.00019 -0.00018 0.00038 -0.00004 0.00000 0.00003 0.00002 -0.00039 0.00038 -0.00021 -0.00016 0.00037 -0.00026 -0.00015 0.00041 0.00019 -0.00017 -0.00002 -0.00050 -0.00050 0.00051 0.00051 -0.00005 0.00010 -0.00011 0.00005 0.00006 -0.00010 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00007 0.00008 -0.00006 0.00009 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00020 -0.00022 0.00074 0.00012 0.00005 0.00013 -0.00020 -0.00009 0.00003 0.00030 0.00022 0.00001 0.00028 0.00043 0.00001 0.00018 -0.00002 0.00011 0.00012 0.00053 -0.00029 -0.00024 -0.00017 0.00019 -0.00002 -0.00025 0.00010 0.00013 -0.00022 0.00005 -0.00005 0.00000 -0.00008 0.00024 -0.00016 -0.00008 -0.00016 0.00024 0.00003 0.00009 -0.00011 0.00003 -0.00007 0.00005 0.00015 -0.00011 -0.00004 0.00002 0.00005 0.00010 0.00013 -0.00025 0.00072 -0.00010 0.00087 0.00040 -0.00058 0.00015 0.00030 0.00006 0.00022 -0.00015 -0.00008 -0.00007 -0.00001 0.00057 0.00146 0.00049 0.00138 0.00000 -0.00007 -0.00003 -0.00010 0.00000 -0.00001 0.00002 0.00002 -0.00006 0.00002 -0.00021 -0.00013 0.00006 0.00007 0.00000 0.00000 -0.00012 -0.00016 0.00094 0.00003 0.00004 0.00005 -0.00036 -0.00007 -0.00006 0.00032 0.00059 -0.00009 0.00018 0.00032 0.00003 0.00000 0.00003 0.00009 0.00010 0.00060 -0.00032 -0.00028 0.00000 -0.00009 0.00010 0.00019 0.00020 0.00029 -0.00049 -0.00014 -0.00024 0.00038 -0.00011 0.00024 -0.00013 -0.00006 -0.00055 0.00061 -0.00018 -0.00008 0.00026 -0.00023 -0.00022 0.00045 0.00033 -0.00027 -0.00006 -0.00048 -0.00045 0.00061 0.00064 -0.00030 0.00083 -0.00021 0.00092 0.00045 -0.00068 0.00015 0.00030 0.00008 0.00023 -0.00015 -0.00007 -0.00008 -0.00001 0.00050 0.00154 0.00043 0.00146 0.00002 -0.00006 -0.00001 -0.00009 -0.00002 -0.00001 0.00001 0.00001 -0.00007 0.00001 -0.00021 -0.00013 0.00007 0.00007 -0.00001 -0.00001 2.44259 2.44037 2.80185 2.63667 1.92308 1.92020 2.49374 1.96517 2.68537 2.68593 2.84447 2.66499 2.67102 2.66093 2.06927 2.65402 2.06632 2.06532 2.06533 2.16417 2.05971 2.05930 2.08981 2.14469 2.04868 1.98833 2.07513 2.15181 2.05624 2.07514 2.08172 2.12632 2.11020 2.12425 2.04873 2.11196 2.04615 2.12507 2.07146 2.08451 2.12722 2.07129 2.08563 2.12627 2.19146 2.04222 2.04950 -0.00031 3.14143 3.14131 -0.00014 0.00049 -3.14054 -3.13847 0.00368 0.00055 3.14158 0.00036 -3.14019 -3.14141 0.00123 -0.00034 3.14117 3.14142 -0.00025 0.00545 -3.13563 -3.13632 0.00579 3.14155 -0.00026 -0.00019 3.14119 -3.14153 0.00003 0.00022 -3.14141 -0.00010 -3.14148 3.14049 -0.00088 0.00006 -3.14150 -3.14145 0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000321 0.000059 0.003148 0.000716 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.060527e-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 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 3 3 7 12 17 18 12 19 8 9 12 10 11 10 13 11 14 15 16 1.2926 1.2915 1.4822 1.3952 1.0176 1.0161 1.3198 1.04 1.4211 1.4212 1.5049 1.4103 1.4133 1.4079 1.095 1.4044 1.0934 1.0929 1.0929 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 A27 A28 1 1 2 12 12 17 12 8 8 9 3 3 10 6 6 10 6 6 11 7 7 8 7 7 9 4 4 5 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 7 7 17 18 18 19 9 12 12 10 11 11 10 13 13 11 14 14 8 15 15 9 16 16 5 6 6 123.9639 118.0308 118.0052 119.7377 122.8872 117.375 113.9116 118.8848 123.2732 117.842 118.9053 119.2872 121.8075 120.9121 121.697 117.3908 121.0101 117.2672 121.7226 118.696 119.4381 121.8659 118.6894 119.5105 121.8001 125.542 117.0264 117.4315 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 D33 D34 D35 D36 D37 1 1 2 2 17 17 18 18 19 19 9 9 12 12 8 8 12 12 8 8 9 9 3 3 11 11 3 3 10 10 6 6 13 13 6 6 14 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 7 7 7 7 12 12 12 12 12 12 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 10 11 10 11 5 6 5 6 4 6 10 13 10 13 11 14 11 14 4 5 4 5 8 15 8 15 9 16 9 16 7 15 7 15 7 16 7 0.01 180.0169 179.9486 -0.0444 0.0456 -179.9869 -179.8095 0.158 0.0059 180.0385 0.0122 -179.9366 -179.994 0.0573 -0.011 179.9802 179.9949 -0.014 0.2836 -179.7462 -179.7225 0.2477 179.9966 -0.0109 -0.0105 179.982 -179.9954 0.0028 0.0117 -179.9901 -0.0017 -179.994 179.9492 -0.0431 -0.0007 -179.9989 -179.9915 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 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 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 1.13267 0.85889 0.98514 0.92086 1.26974 1.00961 1.04198 0.38586 0.23587 0.36295 1.13267 0.85888 0.98571 0.92139 1.26666 1.01327 1.04006 0.38305 0.23668 0.36141 1.15952 0.83050 0.89819 0.58172 1.02966 0.96133 0.98175 0.17274 0.04529 0.30640 1.15907 0.83135 0.81707 0.73126 0.96974 0.96686 1.21733 0.22557 0.20561 0.56370 1.15983 0.83033 0.88983 0.79833 0.94274 1.07070 0.89723 0.07206 0.34603 0.34925 1.17432 0.81384 0.76739 0.38702 0.91736 0.94606 0.77044 -0.09195 -0.31525 0.20485 1.17429 0.81398 0.77251 0.29281 0.80125 0.97105 0.85183 -0.05836 -0.22600 0.21568 1.17432 0.81400 0.75028 0.54563 0.93164 0.94070 0.76993 0.07316 0.07770 0.24774 1.17435 0.81398 0.75536 0.56858 0.93145 0.96195 0.73601 0.05087 0.15315 0.20184 1.17435 0.81401 0.75488 0.55300 0.93874 0.95089 0.74198 0.11674 0.14384 0.20781 1.17435 0.81400 0.75508 0.55772 0.94322 0.94939 0.73882 0.09087 0.12874 0.21628 1.17447 0.81398 0.78668 0.24176 0.92212 0.84831 0.77027 0.04838 0.09583 0.20446 0.52284 0.26380 0.50993 0.18887 0.51081 0.20057 0.51019 0.19720 0.49431 0.18040 0.49822 0.19133 0.51802 0.27243 -6.1869 3.3342 -0.0053 7.0281 -73.9923 -65.0435 -71.4569 -12.0671 0.0364 0.0058 -3.8280 5.1208 -1.2927 -12.0671 0.0364 0.0058 -156.3266 13.6096 0.0032 -3.9348 38.1847 -0.0244 17.0329 -1.9567 -0.0286 0.0240 -2362.5963 -456.9652 -70.8947 -128.1538 0.3789 -50.4475 0.0172 -0.0700 -0.0046 -546.3802 -452.1411 -105.4054 -0.0503 0.1321 6.0759 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:8,9,10,11,6,7,12,5,4,3,1,2/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1/rA:19O1O1NNN2C3C3C3C3C3C3C3HHHHHHH/rB:;s1s2;;;;s3;s6;s6;s7s8;s7s9;s4s5s6;s8;s9;s10;s11;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.281241 0.000000 1.292626 1.291472 0.000000 7.097347 7.457714 6.591545 0.000000 7.364600 6.963049 6.478841 2.414448 0.000000 5.034081 5.036321 4.297370 2.473809 2.415942 0.000000 2.380856 2.379574 1.482178 5.138779 5.033074 2.815196 0.000000 4.180185 4.803419 3.777460 2.919085 3.732888 1.421072 2.424463 0.000000 4.804441 4.185077 3.779587 3.755328 2.777991 1.421166 2.424013 2.447504 0.000000 2.772908 3.648880 2.491293 4.326775 4.876600 2.461179 1.410295 1.407931 2.831087 0.000000 3.656299 2.781518 2.498785 4.931867 4.182156 2.459426 1.413346 2.831462 1.404449 2.467310 0.000000 6.519785 6.497621 5.801075 1.395247 1.319825 1.504917 4.319004 2.575039 2.506435 3.860417 3.812083 0.000000 4.804686 5.754147 4.634473 2.628155 4.139488 2.203105 3.403425 1.094998 3.454431 2.144718 3.925982 2.840889 0.000000 5.790641 4.873052 4.681374 4.034321 2.364810 2.153872 3.431157 3.422891 1.093433 3.923854 2.187009 2.649367 4.342716 0.000000 2.424552 3.968536 2.686201 5.002919 5.866910 3.461518 2.167563 2.191186 3.923618 1.092875 3.447259 4.762112 2.489047 5.016589 0.000000 3.981399 2.440518 2.698452 5.904740 4.834683 3.459305 2.171085 3.924023 2.187345 3.447281 1.092872 4.693207 5.018244 2.555281 4.332370 0.000000 8.114973 8.432510 7.595939 1.017626 2.674016 3.409299 6.135167 3.936402 4.590906 5.344214 5.844275 2.095434 3.583859 4.697284 6.002628 6.771646 0.000000 6.690558 7.356707 6.361321 1.016098 3.328793 2.675566 4.981621 2.583914 4.083487 3.942767 5.059998 2.125738 1.946831 4.589373 4.431539 6.107323 1.737503 0.000000 8.349666 8.002503 7.498732 2.559072 1.039960 3.339935 6.041940 4.551887 3.817591 5.787420 5.221904 1.983968 4.778298 3.356362 6.730111 5.861882 2.398600 3.570061 0.000000 2.7920790 0.4642042 0.3980294 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= 130 130 130 130 130 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 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= 3463 LenP2D= 12359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.62D-04 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= 130 130 130 130 130 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -584.481063816637 -584.472133034969 0.008930781668 -582.425539458111 2.046593576858 -584.562840222710 -2.137300764599 -584.740264422983 -0.177424200273 -584.605620251552 0.134644171431 -584.776044558638 -0.170424307086 -584.810596929791 -0.034552371153 -584.817168377579 -0.006571447788 -584.820339517018 -0.003171139439 -584.820379321479 -0.000039804461 -584.820386066565 -0.000006745086 -584.820314870641 0.000071195924 -584.820314619721 0.000000250920 -584.820315049193 -0.000000429472 -584.820315012690 0.000000036503 -584.820315148860 -0.000000136170 -584.820315156514 -0.000000007653 -584.820315156954 -0.000000000440 -584.820315156988 -0.000000000034 -584.820315157000 -0.000000000012 -584.820315157 21 5.829605664964e+02 -2.665522332703e+03 8.481477570699e+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= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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. -2.43409652e+00 1.31176190e+00 -2.06927474e-03 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 0.018878158 0.049016948 -0.000038652 0.018748698 -0.048114565 -0.000027681 0.003321962 -0.000088971 0.000091982 0.010368548 0.013915014 -0.000117437 0.014603972 -0.009566499 -0.000129510 -0.009582457 0.007253523 -0.000191019 -0.024062160 0.001200863 -0.000057096 0.011946725 0.007401908 0.000022667 0.009302467 -0.013618476 0.000018995 -0.000242803 0.018852815 0.000034777 -0.003298112 -0.017385952 -0.000009157 -0.037952716 -0.007968309 0.000402334 -0.004430607 0.004448189 0.000017721 -0.008140061 0.000238776 0.000001675 0.007587524 0.000555938 -0.000001221 0.007039474 -0.000569321 0.000006849 -0.001799316 -0.002336998 -0.000000269 0.002646325 0.003663420 -0.000031394 -0.014935619 -0.006898304 0.000006437 0.049016948 0.013194218 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -584.834253122059 -584.835107892191 -0.000854770132 -584.835048922631 0.000058969560 -584.835130335814 -0.000081413183 -584.835127979749 0.000002356065 -584.835130785014 -0.000002805266 -584.835134375864 -0.000003590850 -584.835130705474 0.000003670390 -584.835130861385 -0.000000155911 -584.835130742774 0.000000118612 -584.835130881667 -0.000000138893 -584.835130891452 -0.000000009786 -584.835130892667 -0.000000001214 -584.835130892780 -0.000000000113 -584.835130892811 -0.000000000031 -584.835130893 15 5.821876128149e+02 -2.644271276338e+03 8.381311550592e+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= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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 -18.801446 -18.801101 -14.212005 -14.037872 -13.985718 -10.002503 -9.980202 -9.953757 -9.945755 -9.944695 -9.939771 -9.930622 -1.110186 -0.954733 -0.889886 -0.821290 -0.796453 -0.748275 -0.711035 -0.662147 -0.584852 -0.582299 -0.537260 -0.519097 -0.496252 -0.487359 -0.469569 -0.450544 -0.438213 -0.419447 -0.416168 -0.404865 -0.379535 -0.358724 -0.339265 -0.333494 -0.270856 -0.260396 -0.259322 -0.257909 -0.239322 -0.225962 -0.221196 -0.142050 -0.075544 -0.067696 0.005819 0.021639 0.058164 0.066465 0.091209 0.096357 0.104134 0.136073 0.142673 0.155569 0.159852 0.179106 0.180691 0.192067 0.228194 0.239831 0.243669 0.257721 0.278045 0.282479 0.304725 0.307424 0.317054 0.320492 0.337436 0.346870 0.360676 0.362963 0.370190 0.373895 0.391399 0.401130 0.410901 0.413153 0.418406 0.462599 0.470828 0.492425 0.496579 0.507364 0.526935 0.537723 0.559840 0.574753 0.589971 0.596573 0.636708 0.654643 0.670348 0.673750 0.700092 0.709468 0.734656 0.766934 0.819916 0.852257 0.875849 0.888058 0.894403 0.920973 0.936238 0.981130 0.992967 1.028232 1.033811 1.084464 1.114910 1.207131 1.253473 1.295592 1.324574 1.370609 1.438240 1.484295 1.541476 1.740162 22.229714 22.488864 22.545012 22.560158 22.629400 22.695133 22.748546 31.340513 31.425610 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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 1.13276 0.85883 0.99121 0.93032 1.26602 0.97956 1.03996 0.39646 0.24279 0.37237 1.13277 0.85882 0.99174 0.93079 1.27336 0.97405 1.03723 0.39853 0.23794 0.37015 1.15967 0.83046 0.89528 0.64587 1.00637 0.94101 0.96008 0.17766 0.04490 0.31357 1.15908 0.83136 0.81743 0.73059 0.97534 0.96290 1.20992 0.22106 0.19063 0.55950 1.15981 0.83038 0.88622 0.79738 0.96525 1.04216 0.90674 0.10519 0.32737 0.35713 1.17441 0.81391 0.76281 0.44911 0.89974 0.92947 0.75718 -0.08119 -0.28972 0.21492 1.17441 0.81401 0.77108 0.35406 0.77043 0.96093 0.83870 -0.06904 -0.23084 0.22435 1.17436 0.81405 0.74915 0.56248 0.92059 0.93012 0.76755 0.06160 0.07066 0.25269 1.17439 0.81399 0.75582 0.58407 0.92800 0.95382 0.72684 0.03586 0.14950 0.20746 1.17438 0.81404 0.75471 0.56350 0.93139 0.94167 0.74286 0.11759 0.13180 0.21372 1.17438 0.81403 0.75459 0.56948 0.93651 0.94040 0.73895 0.09209 0.11932 0.22002 1.17451 0.81407 0.78441 0.24786 0.90437 0.84980 0.76518 0.08770 0.07273 0.20290 0.51882 0.27780 0.50499 0.18919 0.50662 0.20699 0.50646 0.20574 0.49278 0.18417 0.49500 0.18794 0.50479 0.27203 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 -0.210288 -0.205375 0.025141 -0.657812 -0.377621 0.369353 0.391907 -0.303255 -0.329759 -0.385652 -0.359774 0.096463 0.203380 0.305821 0.286391 0.287793 0.323046 0.317061 0.223178 0.00000 -2.59798248e+00 1.26784112e+00 -6.24477840e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6034 3.2225 -0.0159 7.3478 -71.4860 -64.8224 -72.0964 -10.6048 0.0514 -0.0008 -2.0178 4.6458 -2.6281 -10.6048 0.0514 -0.0008 -169.3484 13.7694 -0.0420 -7.4272 31.6913 -0.1834 16.6804 -2.2715 -0.0942 0.0295 -2379.1627 -479.9120 -72.1697 -97.6468 0.5744 -46.6352 -0.0295 0.0491 -0.0258 -542.0224 -465.1287 -109.5727 -0.2508 0.3138 5.7616 0 -584.8351309 9.905E-9 1.179E-4 -1.50015,3.4540642,-1.9539142,-7.8843807,0.0382413,-0.0006265 C01 [X(C7H7N3O2)] -2.5979825 1.2678411 -0.0062448 @ -0.000130274 -0.000027611 -0.000047742 -0.000136796 0.000039367 -0.000049629 0.000587358 -0.000036904 0.000138014 0.000047036 0.000034674 0.000013518 0.000080340 0.000112164 0.000027010 0.000067796 0.000173726 0.000017783 -0.000327597 0.000108360 -0.000032948 -0.000155655 -0.000012375 0.000007985 0.000056764 -0.000158606 0.000001637 0.000158389 -0.000012559 -0.000012038 -0.000036256 -0.000077806 -0.000006782 -0.000242299 -0.000214211 -0.000071413 0.000023848 0.000021296 0.000011034 -0.000044324 0.000024534 0.000000765 0.000026015 0.000030820 0.000000743 0.000041784 -0.000025455 -0.000000594 -0.000025459 -0.000010310 0.000005906 0.000013957 0.000034598 -0.000007274 -0.000004628 -0.000003702 0.000004026 158.0938 AuxInfo=1/0/N:8,9,10,11,6,7,12,5,4,3,1,2/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1/rA:19O1O1NNN2C3C3C3C3C3C3C3HHHHHHH/rB:;s1s2;;;;s3;s6;s6;s7s8;s7s9;s4s5s6;s8;s9;s10;s11;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000117475 EM64L-G09RevD.01 21-Aug-2017 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:8,9,10,11,6,7,12,5,4,3,1,2/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1/rA:19O1O1NNN2C3C3C3C3C3C3C3HHHHHHH/rB:;s1s2;;;;s3;s6;s6;s7s8;s7s9;s4s5s6;s8;s9;s10;s11;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9839.inp" -scrdir="/scratch/" chk=000117475-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000117475 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| 0.000587 0.000119 0.017818 0.003546 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.300818e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 639.1173891590 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:8,9,10,11,6,7,12,5,4,3,1,2/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1/rA:19O1O1NNN2C3C3C3C3C3C3C3HHHHHHH/rB:;s1s2;;;;s3;s6;s6;s7s8;s7s9;s4s5s6;s8;s9;s10;s11;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.281241 0.000000 1.292625 1.291472 0.000000 7.097346 7.457714 6.591545 0.000000 7.364600 6.963049 6.478841 2.414448 0.000000 5.034081 5.036322 4.297370 2.473809 2.415941 0.000000 2.380856 2.379575 1.482178 5.138778 5.033074 2.815196 0.000000 4.180185 4.803419 3.777461 2.919085 3.732888 1.421073 2.424463 0.000000 4.804441 4.185077 3.779587 3.755328 2.777991 1.421165 2.424013 2.447503 0.000000 2.772908 3.648881 2.491293 4.326774 4.876599 2.461179 1.410295 1.407930 2.831086 0.000000 3.656299 2.781519 2.498785 4.931867 4.182156 2.459427 1.413346 2.831463 1.404449 2.467310 0.000000 6.519784 6.497621 5.801075 1.395247 1.319825 1.504916 4.319004 2.575039 2.506435 3.860417 3.812083 0.000000 4.804686 5.754147 4.634473 2.628154 4.139488 2.203105 3.403426 1.094998 3.454431 2.144718 3.925983 2.840889 0.000000 5.790640 4.873052 4.681374 4.034321 2.364810 2.153872 3.431157 3.422891 1.093433 3.923853 2.187009 2.649366 4.342716 0.000000 2.424552 3.968537 2.686201 5.002918 5.866910 3.461518 2.167564 2.191186 3.923618 1.092875 3.447259 4.762111 2.489047 5.016589 0.000000 3.981399 2.440519 2.698452 5.904740 4.834682 3.459305 2.171085 3.924023 2.187345 3.447281 1.092872 4.693207 5.018244 2.555281 4.332370 0.000000 8.114972 8.432510 7.595939 1.017626 2.674016 3.409298 6.135166 3.936402 4.590905 5.344213 5.844275 2.095434 3.583858 4.697283 6.002627 6.771645 0.000000 6.690558 7.356708 6.361322 1.016098 3.328793 2.675566 4.981622 2.583914 4.083487 3.942767 5.059999 2.125738 1.946831 4.589373 4.431539 6.107323 1.737503 0.000000 8.349665 8.002504 7.498732 2.559073 1.039961 3.339935 6.041940 4.551887 3.817591 5.787420 5.221904 1.983968 4.778298 3.356362 6.730111 5.861882 2.398600 3.570061 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:8,9,10,11,6,7,12,5,4,3,1,2/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1/rA:19O1O1NNN2C3C3C3C3C3C3C3HHHHHHH/rB:;s1s2;;;;s3;s6;s6;s7s8;s7s9;s4s5s6;s8;s9;s10;s11;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;; 2.7920791 0.4642042 0.3980294 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= 3463 LenP2D= 12359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.62D-04 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= 129 129 129 129 130 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -584.483310995676 -584.482917591699 0.000393403977 -582.379731945699 2.103185646000 -584.536524086291 -2.156792140592 -584.737979349490 -0.201455263199 -584.640993287303 0.096986062187 -584.751799026947 -0.110805739644 -584.792066274246 -0.040267247300 -584.828721978775 -0.036655704529 -584.834815287475 -0.006093308700 -584.835114356575 -0.000299069100 -584.835144342476 -0.000029985901 -584.835145052010 -0.000000709534 -584.835126549517 0.000018502493 -584.835123524521 0.000003024996 -584.835126932280 -0.000003407760 -584.835126933345 -0.000000001065 -584.835127099849 -0.000000166504 -584.835127122832 -0.000000022983 -584.835127124751 -0.000000001919 -584.835127124870 -0.000000000119 -584.835127124877 -0.000000000007 -584.835127125 22 5.821876395436e+02 -2.644271345358e+03 8.381311895307e+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= 402653184 MDV= 361668366 LenX= 361668366 LenY= 361649969 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146461. 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= 5.63D+02 1.32D+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= 5.49D+02 6.19D+00. 57 vectors produced by pass 2 Test12= 6.52D-15 1.67D-09 XBig12= 8.88D-01 1.16D-01. 57 vectors produced by pass 3 Test12= 6.52D-15 1.67D-09 XBig12= 8.48D-04 4.40D-03. 47 vectors produced by pass 4 Test12= 6.52D-15 1.67D-09 XBig12= 2.15D-07 7.44D-05. 13 vectors produced by pass 5 Test12= 6.52D-15 1.67D-09 XBig12= 3.44D-11 9.48D-07. 2 vectors produced by pass 6 Test12= 6.52D-15 1.67D-09 XBig12= 3.96D-15 6.17D-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 112.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.037 -4.354 117.039 -0.019 -0.004 41.320 345.905 -22.541 331.571 -0.102 -0.047 59.695 (Enter /mnt/data/applications/G09/g09/l716.exe) PT539.100S 2017-08-21T13:28:21.000+02:00 -18.80144 -18.80110 -14.21200 -14.03787 -13.98572 -10.00250 -9.98020 -9.95376 -9.94575 -9.94470 -9.93977 -9.93062 -1.11019 -0.95473 -0.88989 -0.82129 -0.79645 -0.74827 -0.71103 -0.66215 -0.58485 -0.58230 -0.53726 -0.51910 -0.49625 -0.48736 -0.46957 -0.45054 -0.43821 -0.41945 -0.41617 -0.40486 -0.37953 -0.35872 -0.33926 -0.33349 -0.27086 -0.26040 -0.25932 -0.25791 -0.23932 -0.22596 -0.22120 -0.14205 -0.07554 -0.06769 0.00582 0.02164 0.05817 0.06647 0.09121 0.09636 0.10413 0.13607 0.14268 0.15557 0.15985 0.17911 0.18069 0.19207 0.22819 0.23983 0.24367 0.25773 0.27805 0.28248 0.30473 0.30742 0.31706 0.32049 0.33744 0.34687 0.36068 0.36297 0.37019 0.37389 0.39140 0.40113 0.41090 0.41315 0.41841 0.46260 0.47083 0.49243 0.49658 0.50736 0.52694 0.53772 0.55984 0.57475 0.58997 0.59657 0.63671 0.65464 0.67035 0.67375 0.70009 0.70947 0.73466 0.76693 0.81992 0.85226 0.87585 0.88806 0.89440 0.92097 0.93624 0.98113 0.99297 1.02823 1.03381 1.08446 1.11491 1.20713 1.25347 1.29559 1.32458 1.37061 1.43824 1.48430 1.54148 1.74016 22.22972 22.48886 22.54501 22.56016 22.62940 22.69513 22.74855 31.34051 31.42561 31.53085 41.44710 41.55236 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 -0.210288 -0.205375 0.025141 -0.657805 -0.377619 0.369405 0.391909 -0.303300 -0.329737 -0.385622 -0.359817 0.096444 0.203383 0.305815 0.286389 0.287795 0.323046 0.317058 0.223179 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 -0.210288 -0.205375 0.025141 -0.017700 -0.154440 0.369405 0.391909 -0.099918 -0.023922 -0.099234 -0.072021 0.096444 0.00000 2.61658158e+00 1.22901718e+00 6.24590536e-03 1.78037305e+02 -4.35371757e+00 1.17038651e+02 -1.92040075e-02 -4.21961389e-03 4.13202420e+01 -57.8654 -7.5787 -6.2200 -0.0007 -0.0005 -0.0003 6.6343 62.2503 80.2182 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 -57.8466 62.2498 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