Gaussian 09 GINC-KIMIK2034 CBGUSER 000257353 EM64L-G09RevD.01 23-Feb-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 162.08579999999995 0 1 AuxInfo=1/0/N:12,10,9,8,11,7,3,5,4,6,1,2/E:(11,12)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,11.1,12.1/rA:19O1O1NN2N2NNC3C3C3C3CHHHHHHH/rB:;;;;s1s2;;s3s4;s6s8;s5s9;s4s5s7;s3;s3;s10;s12;s12;s12;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11194.inp" -scrdir="/scratch/" chk=000257353.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 000257353 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 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 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 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 3 3 4 4 5 5 6 7 7 7 8 9 10 12 12 12 6 6 8 12 13 8 11 10 11 9 11 18 19 9 10 14 15 16 17 1.2212 1.2348 1.3588 1.4763 1.0362 1.3895 1.3713 1.3288 1.4164 1.4296 1.3688 1.0083 1.0097 1.4452 1.4298 1.1069 1.1071 1.1071 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A29 8 8 12 8 10 1 1 2 11 11 18 3 3 4 6 6 8 5 5 9 4 4 5 3 3 3 15 15 16 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 13 13 11 11 2 9 9 18 19 19 4 9 9 8 10 10 9 14 14 5 7 7 15 16 17 16 17 17 122.2486 119.7237 118.0277 117.3825 116.4893 123.1666 118.5914 118.2421 120.7206 120.4061 118.8733 117.7644 122.1313 120.1043 123.7387 118.7858 117.4755 123.2409 117.6712 119.0879 125.3075 118.3087 116.3838 111.0894 111.0898 109.8635 106.8467 108.9334 108.9336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 13 8 8 8 13 13 13 11 11 8 8 11 11 10 10 1 1 2 2 18 18 19 19 3 3 4 4 6 6 8 8 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 12 12 12 12 12 12 8 8 11 11 10 10 11 11 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 4 9 4 9 15 16 17 15 16 17 3 9 5 7 9 14 4 7 8 10 8 10 4 5 4 5 6 10 6 10 5 14 5 14 0.007 -179.9956 179.9964 -0.0062 59.4322 -59.361 -179.9646 -120.5574 120.6494 0.0458 179.9961 -0.0014 -0.0002 179.9998 -0.0007 179.9994 0.0013 -179.9988 179.9964 -0.0035 -0.0027 179.9973 0.001 -179.999 179.9985 -0.0015 0.0046 -179.9955 -179.998 0.0019 179.9991 -0.001 -0.0008 179.9991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 114 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= 3528 LenP2D= 12530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.37D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00678 0.01248 0.01300 0.01504 0.01581 0.01789 0.01847 0.01907 0.01993 0.02104 0.02104 0.02126 0.02232 0.07238 0.07449 0.09756 0.14273 0.15518 0.15999 0.16001 0.16007 0.16045 0.16358 0.18948 0.22040 0.23655 0.24238 0.25000 0.25006 0.25165 0.26324 0.29790 0.32908 0.32927 0.32978 0.33536 0.35314 0.36444 0.39777 0.41898 0.42243 0.45918 0.46031 0.46282 0.49500 0.51434 0.54532 0.55710 0.64350 0.76014 0.85879 RFO step: Lambda=-1.89648817D-07. 1 2 0.00029296 0.00000009 0.00000148 0.00000148 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 A29 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 2.44607 2.49171 2.56813 2.77030 1.95174 2.59425 2.57351 2.54847 2.63662 2.71951 2.58369 1.92184 1.92273 2.74885 2.68382 2.06776 2.08694 2.08690 2.08147 2.14542 1.99878 2.13898 2.05454 2.00386 2.12875 2.08548 2.06896 2.08858 2.07112 2.12348 2.06002 2.13976 2.08341 2.15623 2.07595 2.05100 2.15642 2.05174 2.07502 2.21713 2.05376 2.01229 1.93836 1.93828 1.89347 1.87622 1.90863 1.90865 -0.00006 3.14156 3.14120 -0.00036 1.04447 -1.04245 -3.14057 -2.09677 2.09950 0.00138 3.14156 -0.00006 -0.00013 3.14146 -0.00002 3.14154 0.00017 -3.14142 -3.14152 0.00010 0.00009 -3.14147 -0.00004 3.14155 -3.14146 0.00012 0.00018 -3.14144 -3.14138 0.00019 3.14142 -0.00014 -0.00014 3.14148 -0.00022 0.00026 0.00002 0.00002 -0.00001 -0.00004 -0.00004 -0.00009 0.00002 0.00006 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00006 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00017 0.00005 -0.00006 0.00003 0.00003 -0.00002 -0.00005 -0.00001 -0.00007 -0.00002 0.00004 0.00002 0.00011 0.00006 -0.00002 -0.00001 -0.00001 0.00001 0.00006 -0.00008 0.00003 0.00004 0.00004 -0.00001 0.00006 -0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00004 0.00003 0.00012 0.00001 -0.00013 0.00007 0.00002 -0.00009 -0.00006 0.00005 0.00001 -0.00003 -0.00002 -0.00006 0.00003 0.00004 0.00004 0.00002 -0.00001 0.00002 -0.00001 -0.00006 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00028 0.00023 -0.00001 0.00012 -0.00004 -0.00012 -0.00008 -0.00016 0.00007 0.00010 -0.00003 -0.00001 0.00000 -0.00015 0.00002 0.00009 -0.00001 0.00000 -0.00001 0.00013 -0.00016 0.00002 -0.00005 -0.00001 0.00019 0.00004 -0.00023 0.00012 -0.00001 -0.00011 -0.00010 0.00005 0.00005 0.00004 -0.00006 0.00002 -0.00003 0.00016 -0.00013 0.00002 0.00002 -0.00004 0.00006 0.00007 0.00001 -0.00005 -0.00004 -0.00006 -0.00015 0.00005 -0.00026 -0.00006 -0.00044 -0.00046 -0.00045 -0.00032 -0.00034 -0.00033 0.00018 -0.00001 0.00006 -0.00018 0.00006 -0.00001 -0.00008 0.00015 -0.00010 -0.00015 -0.00003 -0.00008 0.00009 -0.00012 0.00012 -0.00009 -0.00026 -0.00021 -0.00006 -0.00001 0.00003 0.00010 -0.00002 0.00005 -0.00031 0.00040 0.00004 0.00005 -0.00002 -0.00010 -0.00010 -0.00021 0.00006 0.00003 -0.00005 0.00003 0.00002 -0.00004 0.00008 0.00007 -0.00002 -0.00001 -0.00001 0.00019 -0.00024 0.00005 -0.00001 0.00003 0.00017 0.00009 -0.00026 0.00013 0.00001 -0.00015 -0.00010 0.00001 0.00008 0.00016 -0.00005 -0.00011 0.00004 0.00018 -0.00022 -0.00004 0.00007 -0.00003 0.00003 0.00006 -0.00005 -0.00002 0.00000 -0.00002 -0.00014 0.00003 -0.00024 -0.00007 -0.00050 -0.00053 -0.00051 -0.00038 -0.00041 -0.00040 0.00016 0.00000 0.00005 -0.00017 0.00005 -0.00001 -0.00007 0.00014 -0.00011 -0.00016 -0.00001 -0.00005 0.00008 -0.00011 0.00011 -0.00008 -0.00023 -0.00018 -0.00006 -0.00001 0.00003 0.00009 -0.00002 0.00004 2.44576 2.49211 2.56817 2.77035 1.95172 2.59416 2.57341 2.54826 2.63668 2.71953 2.58364 1.92187 1.92274 2.74880 2.68390 2.06783 2.08692 2.08689 2.08146 2.14562 1.99854 2.13903 2.05454 2.00388 2.12892 2.08556 2.06870 2.08872 2.07113 2.12334 2.05992 2.13977 2.08349 2.15639 2.07590 2.05089 2.15646 2.05192 2.07480 2.21710 2.05383 2.01226 1.93839 1.93833 1.89342 1.87620 1.90863 1.90864 -0.00020 -3.14159 3.14096 -0.00043 1.04397 -1.04298 -3.14108 -2.09715 2.09909 0.00098 -3.14146 -0.00006 -0.00008 3.14129 0.00003 3.14154 0.00010 -3.14128 3.14155 -0.00006 0.00009 -3.14152 0.00004 3.14144 -3.14135 0.00005 -0.00005 3.14156 -3.14144 0.00017 3.14145 -0.00006 -0.00016 3.14152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000261 0.000043 0.001206 0.000293 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.307515e-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 3 3 4 4 5 5 6 7 7 7 8 9 10 12 12 12 6 6 8 12 13 8 11 10 11 9 11 18 19 9 10 14 15 16 17 1.2944 1.3186 1.359 1.466 1.0328 1.3728 1.3618 1.3486 1.3952 1.4391 1.3672 1.017 1.0175 1.4546 1.4202 1.0942 1.1044 1.1043 1.1015 -DE/DX = -0.0002|-DE/DX = 0.0003|-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 = 0.0|-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 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 A29 8 8 12 8 10 1 1 2 11 11 18 3 3 4 6 6 8 5 5 9 4 4 5 3 3 3 15 15 16 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 13 13 11 11 2 9 9 18 19 19 4 9 9 8 10 10 9 14 14 5 7 7 15 16 17 16 17 17 122.9237 114.5215 122.5548 117.7167 114.8125 121.9683 119.489 118.5427 119.6669 118.6666 121.6665 118.0303 122.599 119.3707 123.5429 118.9434 117.5137 123.554 117.5562 118.8898 127.0324 117.6717 115.2959 111.0601 111.0552 108.4877 107.4995 109.3564 109.3577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 12 12 13 13 8 8 8 13 13 13 11 11 8 8 11 11 10 10 1 1 2 2 18 18 19 19 3 3 4 4 6 6 8 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 8 8 8 8 12 12 12 12 12 12 8 8 11 11 10 10 11 11 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 4 9 4 9 15 16 17 15 16 17 3 9 5 7 9 14 4 7 8 10 8 10 4 5 4 5 6 10 6 10 5 14 5 -0.0037 -180.0018 179.9773 -0.0208 59.8436 -59.728 -179.9415 -120.1359 120.2925 0.079 -180.0017 -0.0035 -0.0073 179.9923 -0.0013 179.9972 0.0097 -179.9899 180.004 0.0056 0.0053 -179.9931 -0.0021 179.9976 -179.9926 0.0071 0.0104 180.0088 -179.9877 0.0107 179.9902 -0.0082 -0.0083 -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 0 162.08579999999995 AuxInfo=1/0/N:12,10,9,8,11,7,3,5,4,6,1,2/E:(11,12)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,11.1,12.1/rA:19O1O1NN2N2NNC3C3C3C3CHHHHHHH/rB:;;;;s1s2;;s3s4;s6s8;s5s9;s4s5s7;s3;s3;s10;s12;s12;s12;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.160056 0.000000 4.178742 2.635542 0.000000 4.737802 4.203376 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13258 0.85896 0.97908 0.91560 1.31268 0.97571 1.06698 0.40006 0.20177 0.36098 1.13255 0.85902 0.97164 0.91988 1.22119 1.06050 1.08498 0.36743 0.24972 0.39211 1.15913 0.83115 0.82269 0.73012 1.01625 0.94427 1.15096 0.17889 0.08278 0.45096 1.15966 0.83044 0.87621 0.74032 0.93378 1.08043 0.93760 0.01550 0.20698 0.33292 1.15974 0.83036 0.88726 0.73150 1.00363 1.03782 0.89182 0.04198 0.16263 0.30995 1.15946 0.83056 0.89795 0.55286 1.02729 0.96995 0.99938 0.17978 0.01521 0.29530 1.15906 0.83135 0.82602 0.71832 0.96109 1.01487 1.18440 0.17599 0.17553 0.51669 1.17441 0.81412 0.77753 0.25254 0.87708 0.89455 0.77638 -0.01991 0.04357 0.18041 1.17414 0.81417 0.74985 0.32525 0.78961 0.92201 0.93477 -0.02008 -0.09598 0.26040 1.17445 0.81405 0.77280 0.53130 0.88960 0.97403 0.71332 0.10359 0.15221 0.18888 1.17450 0.81436 0.78717 0.25315 0.86403 0.87664 0.76528 0.00580 0.27327 0.18733 1.17425 0.81442 0.73490 0.68992 0.92999 0.78969 0.96371 0.17844 0.10906 0.22803 0.46613 0.16677 0.50289 0.21389 0.50752 0.24351 0.50751 0.24348 0.51199 0.26868 0.49198 0.17296 0.48975 0.16770 4.8414 -3.5585 0.0236 6.0086 -66.2816 -65.3137 -70.0737 4.8596 -0.0266 0.1557 0.9414 1.9093 -2.8507 4.8596 -0.0266 0.1557 118.5789 -27.9290 4.1751 -5.3954 -11.9390 2.6316 -7.9050 4.4089 1.0244 -0.2464 -1226.7801 -979.2968 -73.2154 69.6523 -6.2056 36.6679 -1.8834 -6.9746 -4.0067 -438.4226 -268.1044 -193.6990 -0.1840 -2.0399 -3.7642 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.08579999999995 AuxInfo=1/0/N:12,10,9,8,11,7,3,5,4,6,1,2/E:(11,12)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,11.1,12.1/rA:19O1O1NN2N2NNC3C3C3C3CHHHHHHH/rB:;;;;s1s2;;s3s4;s6s8;s5s9;s4s5s7;s3;s3;s10;s12;s12;s12;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.285030 0.000000 4.273314 2.660722 0.000000 4.803136 4.242322 2.342007 0.000000 4.113948 4.807616 4.201037 2.467800 0.000000 1.294407 1.318558 2.982485 3.779498 3.724399 0.000000 6.221250 6.305479 4.677232 2.335235 2.333716 5.524711 0.000000 3.710272 2.873404 1.358998 1.372819 2.842458 2.549581 3.582029 0.000000 2.362294 2.371274 2.468376 2.441188 2.439870 1.439101 4.087361 1.454627 0.000000 2.766027 3.655591 3.723380 2.784739 1.348592 2.462973 3.540015 2.457981 1.420217 0.000000 4.894559 4.957989 3.574927 1.361842 1.395240 4.158278 1.367229 2.340579 2.720353 2.311846 0.000000 5.739289 4.017631 1.465980 2.800994 5.126365 4.448182 4.947383 2.482267 3.830469 4.938389 4.162836 0.000000 3.821022 1.838090 1.032818 3.247648 4.741072 2.554087 5.559789 2.019572 2.587177 3.989175 4.358420 2.201202 0.000000 2.417330 3.974579 4.626755 3.878950 2.093161 2.662412 4.421620 3.452965 2.171610 1.094212 3.310156 5.927785 4.719717 0.000000 6.221020 4.655304 2.128910 2.803912 5.169026 4.960820 4.705407 2.819553 4.198076 5.154161 4.093729 1.104362 2.927527 6.177711 0.000000 6.220926 4.655869 2.128831 2.802394 5.167634 4.960803 4.703684 2.818739 4.197483 5.153160 4.092154 1.104339 2.928177 6.176812 1.781190 0.000000 6.179682 4.177258 2.094371 3.876074 6.125736 4.894607 6.048796 3.361281 4.561572 5.797431 5.235339 1.101467 2.377404 6.720664 1.799776 1.799772 0.000000 6.943494 6.737706 4.763770 2.523720 3.269038 6.115979 1.016997 3.889336 4.686278 4.371453 2.068825 4.723553 5.733796 5.324786 4.376994 4.375253 5.808121 0.000000 6.579573 6.969197 5.578936 3.254849 2.479066 6.054457 1.017463 4.394735 4.650193 3.816802 2.058933 5.942739 6.407358 4.512729 5.702630 5.700955 7.043054 1.776501 0.000000 1.2907572 0.8140586 0.5007950 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 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= 3526 LenP2D= 12524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.35D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -617.824921823189 -617.924435473048 -0.099513649860 -618.024297114849 -0.099861641801 -617.071268299348 0.953028815501 -617.986936320057 -0.915668020708 -618.112023559259 -0.125087239202 -618.113212455141 -0.001188895882 -618.114101783492 -0.000889328351 -618.114154462959 -0.000052679467 -618.114176489727 -0.000022026769 -618.114204378448 -0.000027888721 -618.114203953376 0.000000425072 -618.114204490701 -0.000000537325 -618.114204494522 -0.000000003821 -618.114204528395 -0.000000033873 -618.114204529300 -0.000000000904 -618.114204529365 -0.000000000066 -618.114204529371 -0.000000000005 -618.114204529379 -0.000000000008 -618.114204529 19 6.158869357890e+02 -2.847324350014e+03 9.124470296766e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.90477205e+00 -1.40000355e+00 9.29041408e-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 7 7 6 6 6 6 6 1 1 1 1 1 1 1 -0.035736792 0.093451462 0.000308976 -0.057513090 -0.080007534 -0.001152432 -0.001943488 -0.020379538 -0.000165850 -0.003044329 0.005671135 0.000016773 0.030230071 -0.008471385 0.000246233 0.069049902 -0.009407141 0.000627261 -0.006175037 0.001812809 -0.000049016 0.003570754 0.002402809 0.000040005 0.024073178 0.005341270 0.000287512 -0.019058100 -0.002351543 -0.000212617 -0.017306101 0.004686489 -0.000145221 0.006109375 0.002098398 0.000074009 0.009401105 0.009890996 0.000165762 0.002761040 -0.007367412 -0.000024531 -0.001160457 0.000653475 -0.001006423 -0.001192255 0.000640583 0.000994839 -0.002073409 0.001966108 -0.000004980 0.000183220 -0.009117663 -0.000061556 -0.000175587 0.008486681 0.000061256 0.093451462 0.022100615 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -618.130160094977 -618.130605748094 -0.000445653117 -618.130493983993 0.000111764101 -618.130616017939 -0.000122033946 -618.130629123416 -0.000013105477 -618.130630509159 -0.000001385743 -618.130674598474 -0.000044089315 -618.130674612913 -0.000000014439 -618.130674660382 -0.000000047469 -618.130674714142 -0.000000053760 -618.130674731104 -0.000000016962 -618.130674732349 -0.000000001245 -618.130674732482 -0.000000000133 -618.130674732496 -0.000000000014 -618.130674732515 -0.000000000019 -618.130674733 15 6.155120660172e+02 -2.837363497278e+03 9.077348441161e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.790870 -18.789340 -14.205101 -14.045201 -14.043028 -14.018065 -14.015419 -10.030482 -10.017951 -9.972623 -9.971142 -9.941714 -1.095742 -0.948400 -0.939446 -0.895483 -0.851068 -0.822191 -0.769730 -0.674828 -0.650971 -0.604114 -0.581841 -0.534887 -0.522715 -0.487317 -0.476961 -0.463952 -0.452711 -0.440999 -0.422396 -0.420165 -0.397332 -0.390009 -0.367162 -0.331661 -0.309122 -0.286992 -0.259207 -0.249858 -0.234811 -0.234070 -0.219765 -0.219660 -0.128308 -0.068277 -0.042142 0.047002 0.066848 0.071794 0.073385 0.085924 0.094830 0.118034 0.129747 0.142943 0.154761 0.167371 0.169515 0.187125 0.207120 0.215542 0.220512 0.246577 0.248645 0.261709 0.268909 0.278843 0.304743 0.314075 0.316456 0.319075 0.329630 0.347858 0.360267 0.373923 0.393715 0.407894 0.420277 0.438362 0.478032 0.485698 0.507158 0.516846 0.530373 0.538486 0.539390 0.547069 0.594146 0.605465 0.622047 0.661855 0.675696 0.676191 0.695155 0.696204 0.741571 0.746211 0.768749 0.796751 0.821058 0.849137 0.869726 0.905878 0.926861 0.950198 0.962921 0.974423 1.044949 1.062433 1.072297 1.133480 1.155834 1.216471 1.222198 1.320785 1.360708 1.386489 1.441393 1.521445 1.562649 1.736627 22.299682 22.417268 22.530948 22.569277 22.647523 31.349624 31.426275 31.482823 31.507193 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.85884 0.98916 0.93886 1.29413 0.92879 1.06491 0.41765 0.22004 0.38003 1.13272 0.85891 0.98143 0.94434 1.19331 1.01481 1.08906 0.38944 0.26012 0.41600 1.15913 0.83113 0.82441 0.72885 1.02627 0.94645 1.14114 0.17753 0.07782 0.44573 1.15962 0.83046 0.87540 0.72686 0.94626 1.08262 0.94031 0.00878 0.20148 0.32885 1.15977 0.83032 0.89018 0.73993 0.99589 1.03822 0.89157 0.05361 0.15295 0.30928 1.15964 0.83051 0.88972 0.64975 0.99471 0.94158 0.97862 0.16948 0.02461 0.31454 1.15908 0.83133 0.82656 0.72521 0.96092 1.01082 1.17978 0.17672 0.18377 0.51364 1.17441 0.81410 0.77910 0.24444 0.88137 0.89379 0.77726 -0.00980 0.04281 0.18012 1.17418 0.81417 0.75183 0.32291 0.78442 0.92396 0.92501 -0.05188 -0.09318 0.25369 1.17445 0.81405 0.77408 0.52604 0.88628 0.97917 0.71069 0.10808 0.15101 0.18961 1.17447 0.81433 0.78885 0.23885 0.86910 0.88606 0.76841 0.00155 0.27048 0.18639 1.17424 0.81442 0.73591 0.68954 0.93383 0.78953 0.96579 0.17758 0.10752 0.22353 0.46605 0.17291 0.50740 0.20208 0.50833 0.24244 0.50833 0.24239 0.51160 0.26618 0.48735 0.17573 0.48566 0.16992 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 N N C C C C C H H H H H H H -0.225158 -0.280149 -0.358451 -0.100638 -0.061718 0.046847 -0.567832 0.222408 0.194884 -0.313465 0.001517 -0.611891 0.361039 0.290528 0.249233 0.249284 0.222219 0.336922 0.344420 0.00000 2.08650621e+00 -1.39577640e+00 1.12951020e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3034 -3.5477 0.0287 6.3807 -68.4445 -65.1343 -70.1978 4.7220 -0.0531 0.1569 -0.5190 2.7912 -2.2722 4.7220 -0.0531 0.1569 120.4606 -27.5883 4.2057 -3.3309 -12.0296 2.6833 -7.0125 4.1521 1.0492 -0.2316 -1276.5397 -986.8620 -73.2096 69.8703 -6.5281 36.5906 -1.9133 -7.0934 -3.9715 -443.7978 -271.8797 -194.6025 -0.1993 -2.1244 -2.8495 0 -618.1306747 4.425E-9 8.567E-5 -0.3858361,2.0751952,-1.6893591,3.5106935,-0.0395056,0.1166734 C01 [X(C5H7N5O2)] 2.0865062 -1.3957764 0.0112951 @ 0.000098539 -0.000201644 0.000000489 -0.000118181 -0.000236043 -0.000003275 0.000008488 -0.000035338 0.000002649 -0.000021893 0.000026493 0.000003196 -0.000097419 0.000014692 0.000001586 -0.000037400 0.000488199 -0.000001884 -0.000048327 -0.000000293 0.000002104 0.000012903 0.000086334 -0.000001725 0.000037635 -0.000090265 0.000004127 0.000143459 0.000006264 -0.000001205 0.000004775 -0.000059132 -0.000007522 0.000005228 -0.000019099 0.000002515 0.000016454 0.000014452 -0.000000576 -0.000031511 0.000005645 0.000000241 -0.000000505 0.000000042 -0.000007088 -0.000002615 -0.000005345 0.000002692 -0.000000883 0.000003565 0.000002358 0.000020652 -0.000000339 0.000000815 0.000010600 0.000001809 0.000000506 162.08579999999995 AuxInfo=1/0/N:12,10,9,8,11,7,3,5,4,6,1,2/E:(11,12)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,11.1,12.1/rA:19O1O1NN2N2NNC3C3C3C3CHHHHHHH/rB:;;;;s1s2;;s3s4;s6s8;s5s9;s4s5s7;s3;s3;s10;s12;s12;s12;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000257353 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H7N5O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 162.08579999999995 0 1 AuxInfo=1/0/N:12,10,9,8,11,7,3,5,4,6,1,2/E:(11,12)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,11.1,12.1/rA:19O1O1NN2N2NNC3C3C3C3CHHHHHHH/rB:;;;;s1s2;;s3s4;s6s8;s5s9;s4s5s7;s3;s3;s10;s12;s12;s12;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11677.inp" -scrdir="/scratch/" chk=000257353-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 000257353 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000438 0.000080 0.002081 0.000540 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.530752e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 695.9859261504 134 316 134 44 44 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 0 162.08579999999995 AuxInfo=1/0/N:12,10,9,8,11,7,3,5,4,6,1,2/E:(11,12)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,11.1,12.1/rA:19O1O1NN2N2NNC3C3C3C3CHHHHHHH/rB:;;;;s1s2;;s3s4;s6s8;s5s9;s4s5s7;s3;s3;s10;s12;s12;s12;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.285030 0.000000 4.273313 2.660722 0.000000 4.803136 4.242322 2.342007 0.000000 4.113948 4.807617 4.201037 2.467800 0.000000 1.294406 1.318558 2.982485 3.779498 3.724399 0.000000 6.221249 6.305479 4.677232 2.335235 2.333715 5.524711 0.000000 3.710271 2.873404 1.358999 1.372818 2.842458 2.549581 3.582029 0.000000 2.362293 2.371274 2.468375 2.441188 2.439870 1.439101 4.087361 1.454626 0.000000 2.766026 3.655591 3.723380 2.784739 1.348593 2.462973 3.540015 2.457981 1.420217 0.000000 4.894559 4.957989 3.574927 1.361842 1.395240 4.158278 1.367228 2.340579 2.720354 2.311847 0.000000 5.739288 4.017631 1.465979 2.800994 5.126365 4.448182 4.947382 2.482268 3.830468 4.938389 4.162835 0.000000 3.821021 1.838089 1.032818 3.247648 4.741072 2.554087 5.559789 2.019573 2.587176 3.989175 4.358420 2.201202 0.000000 2.417330 3.974579 4.626755 3.878950 2.093162 2.662412 4.421620 3.452965 2.171611 1.094212 3.310156 5.927784 4.719717 0.000000 6.221019 4.655304 2.128909 2.803912 5.169026 4.960820 4.705407 2.819554 4.198076 5.154161 4.093728 1.104362 2.927528 6.177711 0.000000 6.220925 4.655869 2.128831 2.802393 5.167634 4.960804 4.703683 2.818740 4.197483 5.153161 4.092153 1.104339 2.928178 6.176812 1.781189 0.000000 6.179681 4.177258 2.094371 3.876074 6.125736 4.894607 6.048796 3.361281 4.561571 5.797431 5.235338 1.101468 2.377404 6.720664 1.799777 1.799773 0.000000 6.943493 6.737706 4.763770 2.523721 3.269037 6.115979 1.016996 3.889337 4.686278 4.371454 2.068825 4.723553 5.733797 5.324786 4.376994 4.375252 5.808121 0.000000 6.579573 6.969197 5.578936 3.254850 2.479066 6.054457 1.017464 4.394735 4.650193 3.816802 2.058933 5.942739 6.407358 4.512729 5.702630 5.700955 7.043055 1.776501 0.000000 C5H7N5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.08579999999995 AuxInfo=1/0/N:12,10,9,8,11,7,3,5,4,6,1,2/E:(11,12)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,11.1,12.1/rA:19O1O1NN2N2NNC3C3C3C3CHHHHHHH/rB:;;;;s1s2;;s3s4;s6s8;s5s9;s4s5s7;s3;s3;s10;s12;s12;s12;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 1.2907574 0.8140586 0.5007951 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= 3526 LenP2D= 12524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.35D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -617.818166993437 -617.915883902491 -0.097716909054 -617.967854746508 -0.051970844017 -616.729722542837 1.238132203671 -617.976064906026 -1.246342363189 -618.116255421221 -0.140190515195 -618.127630003596 -0.011374582375 -618.130270893267 -0.002640889671 -618.130604877073 -0.000333983806 -618.130641270057 -0.000036392984 -618.130642110816 -0.000000840759 -618.130679445020 -0.000037334205 -618.130679438608 0.000000006412 -618.130679559886 -0.000000121277 -618.130679581847 -0.000000021961 -618.130679619834 -0.000000037986 -618.130679624916 -0.000000005082 -618.130679625114 -0.000000000198 -618.130679625118 -0.000000000004 -618.130679625131 -0.000000000013 -618.130679625 20 6.155119872065e+02 -2.837363320512e+03 9.077347275304e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 939524096 MDV= 898539278 LenX= 898539278 LenY= 898520881 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=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= 6.60D-15 1.67D-09 XBig12= 7.72D+02 2.15D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.60D-15 1.67D-09 XBig12= 5.35D+02 7.56D+00. 57 vectors produced by pass 2 Test12= 6.60D-15 1.67D-09 XBig12= 1.87D+00 1.77D-01. 57 vectors produced by pass 3 Test12= 6.60D-15 1.67D-09 XBig12= 2.20D-03 5.59D-03. 49 vectors produced by pass 4 Test12= 6.60D-15 1.67D-09 XBig12= 4.36D-07 6.43D-05. 10 vectors produced by pass 5 Test12= 6.60D-15 1.67D-09 XBig12= 2.98D-11 1.09D-06. 2 vectors produced by pass 6 Test12= 6.60D-15 1.67D-09 XBig12= 7.95D-15 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 289 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.263 2.823 125.584 -0.002 0.006 43.453 409.882 18.948 303.776 0.001 0.022 64.202 (Enter /mnt/data/applications/G09/g09/l716.exe) PT598S 2018-02-23T06:21:19.000+01:00 -18.79088 -18.78935 -14.20511 -14.04520 -14.04303 -14.01806 -14.01543 -10.03048 -10.01795 -9.97262 -9.97114 -9.94171 -1.09575 -0.94840 -0.93945 -0.89548 -0.85107 -0.82219 -0.76973 -0.67483 -0.65097 -0.60411 -0.58184 -0.53489 -0.52272 -0.48732 -0.47696 -0.46396 -0.45271 -0.44100 -0.42240 -0.42017 -0.39733 -0.39001 -0.36716 -0.33166 -0.30912 -0.28699 -0.25921 -0.24987 -0.23482 -0.23407 -0.21977 -0.21966 -0.12831 -0.06828 -0.04214 0.04700 0.06685 0.07180 0.07338 0.08593 0.09483 0.11803 0.12975 0.14294 0.15475 0.16737 0.16951 0.18714 0.20711 0.21554 0.22052 0.24659 0.24866 0.26171 0.26891 0.27885 0.30475 0.31408 0.31646 0.31908 0.32963 0.34787 0.36027 0.37393 0.39371 0.40792 0.42028 0.43835 0.47803 0.48571 0.50714 0.51684 0.53036 0.53848 0.53938 0.54706 0.59414 0.60547 0.62205 0.66183 0.67567 0.67619 0.69516 0.69619 0.74158 0.74622 0.76875 0.79675 0.82108 0.84913 0.86973 0.90588 0.92688 0.95021 0.96293 0.97447 1.04495 1.06244 1.07229 1.13351 1.15583 1.21648 1.22221 1.32079 1.36074 1.38650 1.44142 1.52144 1.56266 1.73660 22.29968 22.41727 22.53094 22.56928 22.64752 31.34962 31.42628 31.48282 31.50720 31.54239 41.45859 41.55636 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 N N C C C C C H H H H H H H -0.225139 -0.280132 -0.358493 -0.100666 -0.061702 0.046816 -0.567843 0.222520 0.194831 -0.313426 0.001465 -0.611867 0.361050 0.290506 0.249233 0.249285 0.222207 0.336931 0.344424 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 C C C C C -0.225139 -0.280132 0.002557 -0.100666 -0.061702 0.046816 0.113512 0.222520 0.194831 -0.022920 0.001465 0.108857 0.00000 -2.18603487e+00 1.23393479e+00 2.08299575e-04 1.61263276e+02 2.82265597e+00 1.25584080e+02 -1.85166457e-03 5.73213211e-03 4.34528596e+01 -5.9712 -4.0457 -0.0015 -0.0013 -0.0011 3.6641 78.1131 79.2298 84.8885 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 78.1097 79.2293 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