Gaussian 09 GINC-KIMIK2062 CBGUSER 000146531 EM64L-G09RevD.01 20-Jul-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 170.10449999999997 0 1 AuxInfo=1/0/N:13,7,8,10,11,6,9,12,5,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.2,11.2,12.1/rA:20OO1N2N2N1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s4;;s6;s6;s3;s7s9;s8s9;s1s2s6;s1;s7;s8;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18305.inp" -scrdir="/scratch/" chk=000146531.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 000146531 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 12 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 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 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 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 R20 1 1 2 3 3 4 6 6 6 7 7 8 8 9 9 10 11 13 13 13 12 13 12 4 9 5 7 8 12 10 14 11 15 10 11 16 17 18 19 20 1.3683 1.4316 1.2381 1.2506 1.3986 1.1412 1.3948 1.3949 1.4542 1.3948 1.0869 1.3949 1.0863 1.3949 1.395 1.0869 1.087 1.0931 1.094 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 7 7 8 6 6 10 6 6 11 3 3 10 7 7 9 8 8 9 1 1 2 1 1 1 18 18 19 1 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 9 8 12 12 10 14 14 11 15 15 10 11 11 9 16 16 9 17 17 2 6 6 18 19 20 19 20 20 116.8751 112.8314 120.0053 119.9929 120.0017 119.9944 121.1844 118.8212 120.004 122.5747 117.4213 119.99 120.0126 119.9974 120.0094 119.4365 120.554 119.9894 119.4727 120.5378 123.97 111.5773 124.4527 108.153 110.1514 110.1473 108.8088 108.8203 110.699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 3 3 4 4 5 5 20 20 -1 -2 180.3498 estimate D2E/DX2|estimate D2E/DX2 179.9591 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 13 13 12 12 12 4 4 8 8 12 12 7 7 12 12 7 7 8 8 6 6 14 14 6 6 15 15 3 3 11 11 3 3 10 10 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 13 13 13 9 9 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 2 6 18 19 20 10 11 10 14 10 14 11 15 11 15 1 2 1 2 9 16 9 16 9 17 9 17 7 16 7 16 8 17 8 17 0.003 -179.9397 179.9927 61.1935 -61.1965 89.994 -90.0428 -0.0007 179.9859 -179.9872 -0.0006 0.0019 -179.9801 179.9884 0.0064 179.9398 -0.0026 -0.0467 -179.9891 -0.0002 179.9255 -179.9871 -0.0614 -0.0021 -179.9365 179.9807 0.0464 179.9632 0.0383 0.0 -179.9249 -179.962 -0.0284 0.0012 179.9348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 120 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 3895 LenP2D= 13692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.33D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00009544 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 A30 A31 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 2.64251 2.80044 2.37310 2.38888 2.73664 2.24290 2.68139 2.68122 2.81858 2.65964 2.06863 2.66138 2.06555 2.67757 2.67747 2.06787 2.06803 2.07651 2.08413 2.08418 2.01377 2.14631 2.09125 2.06002 2.13190 2.10018 2.07067 2.11234 2.09660 2.08173 2.10485 2.08663 2.08674 2.10585 2.08468 2.11114 2.08735 2.08755 2.10964 2.08598 2.14236 1.95436 2.18647 1.82887 1.92388 1.92359 1.94106 1.94112 1.90459 3.32912 3.11234 -0.00109 3.13849 -3.14084 1.05241 -1.05098 1.63221 -1.60433 -0.00576 3.13432 3.14158 -0.00153 0.00547 -3.13393 3.14107 0.00168 3.14084 -0.00283 0.00513 -3.13853 -0.00859 3.12785 3.13455 -0.01220 0.00916 -3.12693 -3.13465 0.01244 3.06904 -0.06746 0.02346 -3.11304 -3.06935 0.06682 -0.02378 3.11239 -0.00004 -0.00012 0.00007 0.00012 0.00000 0.00021 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00008 0.00006 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00014 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00006 0.00005 -0.00004 0.00001 0.00002 0.00002 0.00005 0.00002 0.00001 0.00001 0.00001 0.00005 0.00004 0.00002 0.00001 0.00002 0.00002 0.00002 0.00003 0.00016 -0.00002 0.00000 0.00003 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00005 0.00000 -0.00005 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 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 0.00000 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 0.00000 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 -0.00001 -0.00005 0.00006 0.00005 -0.00004 0.00001 0.00002 0.00002 0.00005 0.00002 0.00001 0.00001 0.00001 0.00005 0.00004 0.00002 0.00001 0.00002 0.00002 0.00002 0.00003 0.00016 -0.00002 0.00000 0.00003 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00005 0.00000 -0.00005 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 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 2.64250 2.80039 2.37316 2.38893 2.73660 2.24291 2.68140 2.68125 2.81863 2.65965 2.06865 2.66140 2.06556 2.67762 2.67751 2.06788 2.06804 2.07653 2.08415 2.08420 2.01379 2.14647 2.09123 2.06002 2.13192 2.10019 2.07068 2.11231 2.09662 2.08174 2.10483 2.08668 2.08674 2.10580 2.08470 2.11111 2.08736 2.08757 2.10961 2.08599 2.14237 1.95435 2.18646 1.82887 1.92390 1.92361 1.94105 1.94110 1.90457 3.32916 3.11235 -0.00107 3.13848 -3.14084 1.05241 -1.05099 1.63216 -1.60439 -0.00576 3.13432 3.14158 -0.00153 0.00547 -3.13393 3.14107 0.00168 3.14086 -0.00284 0.00515 -3.13855 -0.00859 3.12784 3.13455 -0.01220 0.00916 -3.12693 -3.13465 0.01244 3.06904 -0.06746 0.02346 -3.11304 -3.06935 0.06682 -0.02377 3.11239 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000206 0.000039 0.000570 0.000095 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.436173e-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 R20 1 1 2 3 3 4 6 6 6 7 7 8 8 9 9 10 11 13 13 13 12 13 12 4 9 5 7 8 12 10 14 11 15 10 11 16 17 18 19 20 1.3984 1.4819 1.2558 1.2641 1.4482 1.1869 1.4189 1.4188 1.4915 1.4074 1.0947 1.4083 1.093 1.4169 1.4169 1.0943 1.0944 1.0988 1.1029 1.1029 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 12 4 7 7 8 6 6 10 6 6 11 3 3 10 7 7 9 8 8 9 1 1 2 1 1 1 18 18 19 1 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 9 8 12 12 10 14 14 11 15 15 10 11 11 9 16 16 9 17 17 2 6 6 18 19 20 19 20 20 115.3804 122.9746 119.8199 118.0304 122.1488 120.3313 118.6407 121.0279 120.1264 119.2744 120.5991 119.555 119.5614 120.6563 119.4435 120.9592 119.5966 119.608 120.8732 119.518 122.748 111.9766 125.2753 104.7864 110.2301 110.2133 111.2145 111.2177 109.125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 A30 3 4 5 20 -1 190.7443 -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 13 13 12 12 12 4 4 8 8 12 12 7 7 12 12 7 7 8 8 6 6 14 14 6 6 15 15 3 3 11 11 3 3 10 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 12 12 13 13 13 9 9 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 2 6 18 19 20 10 11 10 14 10 14 11 15 11 15 1 2 1 2 9 16 9 16 9 17 9 17 7 16 7 16 8 17 8 -0.0623 179.8225 -179.9567 60.2987 -60.217 93.5188 -91.9216 -0.3301 179.5834 179.9991 -0.0874 0.3134 -179.5608 179.9703 0.096 179.9568 -0.1619 0.2941 -179.8245 -0.4919 179.2123 179.5966 -0.6991 0.5251 -179.1597 -179.6024 0.7128 175.843 -3.8654 1.3442 -178.3642 -175.8607 3.8284 -1.3622 -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 = 0.0|-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 0 170.10449999999997 AuxInfo=1/0/N:13,7,8,10,11,6,9,12,5,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.2,11.2,12.1/rA:20OO1N2N2N1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s4;;s6;s6;s3;s7s9;s8s9;s1s2s6;s1;s7;s8;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.301853 0.000000 6.276259 6.424522 0.000000 6.850633 7.000021 1.250564 0.000000 7.524656 7.672117 2.391747 1.141194 0.000000 2.334684 2.384310 4.188322 4.813965 5.576496 0.000000 3.633204 2.858053 3.693944 4.312569 5.088442 1.394801 0.000000 2.655719 3.619797 3.694165 4.313112 5.089230 1.394893 2.416011 0.000000 4.914835 5.048698 1.398563 2.208434 3.207856 2.789759 2.416085 2.416049 0.000000 4.748858 4.250877 2.419079 3.074006 3.935557 2.415826 1.394833 2.789658 1.394888 0.000000 4.050387 4.796477 2.419470 3.074784 3.936570 2.416114 2.789960 1.394939 1.395023 2.416102 0.000000 1.368338 1.238114 5.642561 6.235748 6.936608 1.454239 2.467432 2.467621 4.243998 3.746440 3.746756 0.000000 1.431588 2.718824 7.700565 8.260017 8.899633 3.662946 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103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13228 0.85939 0.94507 0.87279 1.04814 1.14969 1.26208 0.21125 0.31854 0.46687 1.13249 0.85919 0.97351 0.85057 1.25500 1.11587 1.01973 0.38309 0.28145 0.37281 1.15961 0.83047 0.87402 0.77536 0.91511 1.10880 0.92470 0.04557 0.31192 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0.0262 0.2123 4.2286 -4.4409 10.1958 -1.9977 0.0262 -74.9739 -0.8239 0.6579 21.1252 -33.4509 -13.2451 -13.5842 1.6724 -3.5482 7.6299 -3238.9129 -423.3201 -202.3038 166.8998 -90.3994 8.0541 2.1722 -6.3919 -0.2400 -646.2330 -655.8982 -116.4150 -6.4506 3.1700 -4.2374 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:13,7,8,10,11,6,9,12,5,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.2,11.2,12.1/rA:20OO1N2N2N1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s4;;s6;s6;s3;s7s9;s8s9;s1s2s6;s1;s7;s8;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.330719 0.000000 6.444325 6.538107 0.000000 7.242631 7.343390 1.264140 0.000000 8.228143 8.333084 2.440134 1.186892 0.000000 2.396062 2.442346 4.266545 5.105501 6.143848 0.000000 3.699976 2.892510 3.760143 4.579567 5.607652 1.418929 0.000000 2.771481 3.713296 3.762364 4.573557 5.597392 1.418841 2.455348 0.000000 5.032327 5.118890 1.448167 2.384953 3.524645 2.820515 2.439058 2.441851 0.000000 4.847787 4.299227 2.475697 3.292730 4.342372 2.451771 1.407419 2.835284 1.416909 0.000000 4.179822 4.890393 2.475730 3.281705 4.326951 2.449976 2.831337 1.408344 1.416854 2.462186 0.000000 1.398357 1.255788 5.757130 6.576886 7.585668 1.491530 2.495427 2.547541 4.311373 3.797369 3.831161 0.000000 1.481928 2.727552 7.909190 8.700849 9.671230 3.758529 4.926306 4.253108 6.485911 6.184684 5.661416 2.434741 0.000000 4.040488 2.551860 4.654750 5.421489 6.394398 2.168106 1.094674 3.438266 3.440417 2.183444 3.925755 2.668386 5.028488 0.000000 2.407549 4.018726 4.650213 5.404407 6.370133 2.173607 3.441204 1.093043 3.438226 3.928228 2.178382 2.764373 3.806360 4.331478 0.000000 5.830335 4.972767 2.690415 3.341882 4.272426 3.449364 2.182381 3.929361 2.176369 1.094268 3.448286 4.676799 7.103789 2.534623 5.022328 0.000000 4.833998 5.858246 2.689124 3.321504 4.243654 3.447701 3.925479 2.182377 2.175541 3.447819 1.094354 4.725994 6.288496 5.019950 2.526317 4.342300 0.000000 2.057851 3.793832 8.393360 9.162243 10.108952 4.453411 5.741295 4.640543 7.015708 6.904779 6.017881 3.314720 1.098842 5.974055 3.954658 7.885787 6.479732 0.000000 2.131371 2.710407 8.278056 9.171157 10.202202 4.107173 5.131554 4.756334 6.859913 6.436056 6.140080 2.726934 1.102873 5.094286 4.418026 7.287300 6.823011 1.816824 0.000000 2.131181 2.709866 8.291575 8.982109 9.887205 4.104664 5.129353 4.755463 6.853446 6.433140 6.138289 2.726096 1.102900 5.093594 4.420222 7.287792 6.825706 1.816881 1.797150 0.000000 2.7686156 0.3236782 0.2999742 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 3862 LenP2D= 13450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.37D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -622.640429498469 -621.883598411335 0.756831087135 -622.506492052606 -0.622893641271 -622.728131027584 -0.221638974979 -622.722723940127 0.005407087457 -622.856576040676 -0.133852100549 -622.884861936315 -0.028285895640 -622.887055289909 -0.002193353594 -622.887691182214 -0.000635892305 -622.887783988120 -0.000092805906 -622.887791876363 -0.000007888243 -622.887694270229 0.000097606134 -622.887693100006 0.000001170223 -622.887694514840 -0.000001414833 -622.887694515616 -0.000000000776 -622.887694597526 -0.000000081910 -622.887694619089 -0.000000021564 -622.887694619674 -0.000000000585 -622.887694619727 -0.000000000052 -622.887694619725 0.000000000002 -622.887694620 20 6.209583919321e+02 -2.881395618001e+03 9.240946987532e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.96435474e-01 -6.91939087e-01 -8.96197723e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.009474872 -0.020203815 -0.003460125 -0.018173479 0.022167418 0.005007910 0.028663303 -0.000513721 -0.020403328 -0.030342154 0.006873937 -0.049661929 0.055084802 -0.010961185 0.073692520 -0.001559504 -0.005848871 -0.000257919 0.004818699 0.013491173 0.000209804 0.009519231 -0.016278343 -0.003449890 -0.027738140 0.002279786 -0.003679325 -0.001436563 0.014095116 0.000369424 -0.002431115 -0.012198465 -0.002089929 0.003792874 0.002313400 -0.000531491 -0.019776298 -0.002533037 0.002741365 -0.006160132 0.002465377 0.001294775 -0.007113809 0.000179287 0.001220920 0.004797335 0.003248245 -0.000867612 0.004352956 -0.003743502 -0.001515586 0.003064086 -0.005947585 -0.001047681 -0.004872051 0.005870499 -0.001841876 -0.003964912 0.005244286 0.004269972 0.073692520 0.016898252 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -622.906407376613 -622.906407540151 -0.000000163539 -622.906347947781 0.000059592370 -622.906344113302 0.000003834479 -622.906348108271 -0.000003994969 -622.906348204693 -0.000000096422 -622.906348232723 -0.000000028029 -622.906348233985 -0.000000001262 -622.906348234025 -0.000000000041 -622.906348234030 -0.000000000005 -622.906348234 10 6.199908854734e+02 -2.842611049915e+03 9.053878700407e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 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 V V V V V V V -18.816815 -18.767913 -14.176021 -14.090162 -14.075469 -10.038177 -9.983985 -9.958140 -9.943663 -9.935106 -9.934816 -9.934546 -9.933697 -1.060124 -1.016304 -0.938041 -0.923055 -0.809681 -0.734290 -0.705792 -0.673120 -0.622709 -0.578844 -0.540497 -0.522268 -0.485232 -0.466256 -0.466241 -0.434519 -0.432147 -0.421823 -0.405628 -0.403371 -0.399735 -0.393641 -0.376209 -0.362765 -0.346047 -0.334231 -0.312831 -0.293251 -0.267078 -0.254173 -0.241460 -0.239332 -0.237181 -0.104451 -0.088317 -0.065858 -0.053117 -0.013042 0.033716 0.055796 0.085678 0.086525 0.099319 0.133116 0.136718 0.145450 0.147475 0.166069 0.170194 0.184648 0.193418 0.201328 0.217042 0.227092 0.245985 0.250678 0.259531 0.272233 0.278193 0.281269 0.293022 0.301266 0.311989 0.330774 0.335360 0.339437 0.349599 0.361768 0.368894 0.371241 0.385804 0.399426 0.403468 0.414295 0.416819 0.432153 0.440071 0.448632 0.484709 0.491213 0.500564 0.506527 0.539744 0.568935 0.600626 0.603571 0.615052 0.622311 0.648125 0.665296 0.697958 0.713594 0.719460 0.731422 0.801987 0.813688 0.822008 0.836356 0.851771 0.892615 0.915487 0.944515 0.961776 1.030785 1.034259 1.036795 1.062668 1.083266 1.165900 1.181195 1.194647 1.266607 1.291742 1.333176 1.402740 1.465300 1.650948 1.729390 22.246552 22.458199 22.498878 22.549647 22.555133 22.634747 22.684430 22.752577 31.188622 31.483750 31.491582 41.498991 41.544770 29.116058 29.117112 22.042270 22.048462 22.047546 15.956394 15.956759 15.958507 15.953786 15.954316 15.954596 15.954638 15.954597 2.397335 2.486502 2.817011 2.228448 1.564067 1.744246 1.622825 1.705384 1.756347 1.478257 1.908271 1.351010 1.599597 1.653646 1.663482 1.649379 1.301371 1.352170 1.727965 1.875100 1.519421 1.796033 1.187221 1.615183 1.346004 1.445573 2.131091 1.641791 2.198954 1.254242 2.028263 1.625709 2.308505 1.975636 2.209838 1.540533 2.296700 2.061502 2.025536 2.366019 1.728380 1.172903 1.798616 1.333869 1.268873 1.943550 1.565606 1.098628 1.375049 1.474243 1.258844 2.310720 1.194524 1.770409 1.471319 1.411772 1.467797 1.748717 2.165559 1.490762 1.409114 1.425151 1.328435 2.206634 1.798855 1.597751 1.798590 1.640232 1.757641 1.964146 1.665568 1.935597 2.359707 1.895227 1.531340 1.975781 1.967687 1.816275 2.169489 1.671909 1.842997 2.740597 2.561116 2.330419 3.339714 2.395121 2.034367 2.584372 1.926098 1.871171 2.710952 2.544944 2.675430 2.758873 3.215881 2.530251 2.819525 2.726031 2.911981 2.796572 2.959315 2.956365 3.013684 2.879223 3.089635 2.506509 2.712379 2.648367 3.016286 2.845448 3.063052 3.209760 3.695075 2.829727 3.722288 3.364768 5.060541 5.409780 57.410999 57.408503 57.390959 57.407308 57.401584 57.390672 57.397516 57.382120 80.095328 80.049317 80.063193 105.848895 105.840455 6.199908854734D+02 PT1068.300S 2017-07-20T21:41:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N C C C C C C C C H H H H H H H -0.266094 -0.243715 -0.106611 -0.012511 -0.027878 0.240764 -0.341099 -0.311566 0.308642 -0.354330 -0.353938 0.191374 -0.514472 0.278058 0.280803 0.257606 0.255505 0.235647 0.242017 0.241800 0.00000 -10.03818 -9.98399 -9.95814 -9.94366 -9.93511 -9.93482 -9.93455 -9.93370 -1.06012 -1.01630 -0.93804 -0.92305 -0.80968 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13240 0.85929 0.95055 0.89433 1.01940 1.13833 1.25784 0.22443 0.33668 0.47501 1.13254 0.85915 0.97585 0.85828 1.24547 1.10901 1.01961 0.38406 0.28614 0.37991 1.15964 0.83052 0.86987 0.79766 0.88409 1.10519 0.93564 0.02041 0.32913 0.21197 1.15952 0.83067 0.89523 0.49568 1.02304 1.00367 0.97504 0.09091 0.30625 0.20411 1.16056 0.82950 0.96353 0.84355 0.85285 0.95248 0.84137 0.17691 0.25536 0.18452 1.17434 0.81393 0.75491 0.46546 0.88411 0.92829 0.79940 -0.06947 -0.22075 0.22466 1.17441 0.81402 0.75626 0.55981 0.92109 0.94739 0.73519 0.06400 0.14145 0.21632 1.17440 0.81401 0.75580 0.56193 0.92619 0.94210 0.73603 0.05308 0.13315 0.21623 1.17443 0.81404 0.76756 0.37775 0.79377 0.95301 0.81012 -0.09971 -0.12929 0.21218 1.17438 0.81406 0.75350 0.54992 0.92575 0.92330 0.76737 0.07667 0.12071 0.23384 1.17438 0.81406 0.75319 0.54729 0.91967 0.92659 0.76985 0.05626 0.13813 0.23654 1.17461 0.81388 0.80494 0.23626 0.91044 0.80250 0.73765 0.06511 0.09278 0.17577 1.17437 0.81432 0.75202 0.67233 0.66802 0.98352 0.97639 0.05627 0.20020 0.20179 0.50912 0.21470 0.51067 0.21197 0.51124 0.23230 0.51145 0.23411 0.51294 0.25332 0.50950 0.24576 0.50951 0.24601 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N C C C C C C C C H H H H H H H -0.288245 -0.250024 -0.144105 0.015882 -0.060636 0.245100 -0.329944 -0.312914 0.326149 -0.339520 -0.335969 0.186057 -0.499225 0.276180 0.277356 0.256453 0.254442 0.233743 0.244741 0.244477 0.00000 -8.39884115e-01 -6.37325748e-01 -6.25689270e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1348 -1.6199 -0.1590 2.6845 -78.0267 -70.4719 -77.9819 9.7262 -2.2745 0.1402 -2.5332 5.0216 -2.4884 9.7262 -2.2745 0.1402 -132.6238 0.3164 3.3574 18.8282 -30.8477 -16.6218 -10.1621 1.8099 -2.9419 6.3866 -3849.7747 -427.3616 -154.8951 180.0089 -134.7711 4.2871 -1.0073 3.5586 -4.8663 -716.6046 -694.8522 -110.3610 -5.3889 2.5549 -9.3762 0 -622.9063482 9.431E-9 6.407E-5 -1.8833785,3.7334523,-1.8500738,7.2311596,-1.6910419,0.1042281 C01 [X(C8H7N3O2)] -0.8398841 -0.6373257 -0.0625689 @ -0.000122983 0.000068461 -0.000001336 -0.000039716 0.000059097 -0.000025332 -0.000067040 0.000255855 -0.000070403 -0.000095111 -0.000130044 -0.000043886 0.000167343 -0.000023761 0.000118823 -0.000002307 -0.000014696 -0.000024371 0.000011315 0.000007365 -0.000014430 0.000038818 -0.000014434 0.000000772 -0.000022871 -0.000103851 0.000001797 0.000023780 0.000021895 -0.000069507 -0.000024585 -0.000008158 0.000059451 0.000037208 -0.000097869 0.000065900 0.000167717 -0.000059402 -0.000025582 -0.000005171 -0.000003585 -0.000004460 -0.000017019 0.000006796 0.000005187 0.000008354 -0.000016382 0.000001542 -0.000005193 -0.000007487 0.000011661 -0.000011491 0.000012730 0.000005559 -0.000021489 0.000020885 0.000004422 -0.000019562 0.000026586 0.000004193 170.10449999999997 AuxInfo=1/0/N:13,7,8,10,11,6,9,12,5,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.2,11.2,12.1/rA:20OO1N2N2N1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s4;;s6;s6;s3;s7s9;s8s9;s1s2s6;s1;s7;s8;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000146531 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H7N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10449999999997 0 1 AuxInfo=1/0/N:13,7,8,10,11,6,9,12,5,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.2,11.2,12.1/rA:20OO1N2N2N1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s4;;s6;s6;s3;s7s9;s8s9;s1s2s6;s1;s7;s8;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18895.inp" -scrdir="/scratch/" chk=000146531-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 000146531 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 12 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 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 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 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| 0.000258 0.000067 0.028474 0.006671 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.015349e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 694.3259378681 144 340 144 46 46 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:13,7,8,10,11,6,9,12,5,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.2,11.2,12.1/rA:20OO1N2N2N1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s4;;s6;s6;s3;s7s9;s8s9;s1s2s6;s1;s7;s8;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.330719 0.000000 6.444326 6.538107 0.000000 7.242631 7.343390 1.264140 0.000000 8.228144 8.333084 2.440134 1.186892 0.000000 2.396062 2.442346 4.266546 5.105502 6.143849 0.000000 3.699976 2.892509 3.760143 4.579568 5.607653 1.418929 0.000000 2.771482 3.713296 3.762364 4.573557 5.597392 1.418841 2.455348 0.000000 5.032328 5.118890 1.448167 2.384954 3.524645 2.820515 2.439058 2.441850 0.000000 4.847787 4.299226 2.475697 3.292731 4.342373 2.451771 1.407419 2.835283 1.416909 0.000000 4.179823 4.890393 2.475730 3.281705 4.326952 2.449977 2.831337 1.408343 1.416854 2.462186 0.000000 1.398358 1.255788 5.757130 6.576886 7.585668 1.491529 2.495427 2.547541 4.311372 3.797368 3.831161 0.000000 1.481927 2.727553 7.909190 8.700849 9.671230 3.758528 4.926306 4.253108 6.485911 6.184683 5.661416 2.434741 0.000000 4.040488 2.551859 4.654750 5.421490 6.394398 2.168105 1.094674 3.438266 3.440417 2.183444 3.925755 2.668386 5.028488 0.000000 2.407549 4.018726 4.650213 5.404407 6.370133 2.173607 3.441204 1.093043 3.438226 3.928228 2.178382 2.764373 3.806359 4.331478 0.000000 5.830335 4.972766 2.690415 3.341882 4.272427 3.449364 2.182381 3.929361 2.176370 1.094269 3.448286 4.676798 7.103788 2.534623 5.022328 0.000000 4.833998 5.858246 2.689124 3.321504 4.243654 3.447701 3.925480 2.182377 2.175541 3.447819 1.094354 4.725994 6.288496 5.019950 2.526317 4.342301 0.000000 2.057851 3.793832 8.393360 9.162244 10.108953 4.453411 5.741295 4.640543 7.015708 6.904779 6.017882 3.314721 1.098842 5.974055 3.954659 7.885787 6.479732 0.000000 2.131371 2.710407 8.278056 9.171157 10.202202 4.107173 5.131553 4.756334 6.859913 6.436055 6.140080 2.726934 1.102873 5.094285 4.418026 7.287299 6.823011 1.816823 0.000000 2.131181 2.709865 8.291575 8.982109 9.887205 4.104664 5.129353 4.755463 6.853445 6.433139 6.138289 2.726096 1.102900 5.093593 4.420222 7.287792 6.825706 1.816881 1.797149 0.000000 C8H7N3O2 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 0 170.10449999999997 AuxInfo=1/0/N:13,7,8,10,11,6,9,12,5,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.2,11.2,12.1/rA:20OO1N2N2N1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s4;;s6;s6;s3;s7s9;s8s9;s1s2s6;s1;s7;s8;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 2.7686153 0.3236782 0.2999741 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= 4278 NPrTT= 22449 LenC2= 3862 LenP2D= 13450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.37D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -622.662881500737 -621.910143273585 0.752738227151 -622.474239028655 -0.564095755070 -622.653356621544 -0.179117592889 -622.742557942005 -0.089201320461 -622.853809818583 -0.111251876578 -622.900351077481 -0.046541258898 -622.904811126006 -0.004460048525 -622.906137457966 -0.001326331960 -622.906370690547 -0.000233232581 -622.906385995650 -0.000015305103 -622.906387137368 -0.000001141718 -622.906359011119 0.000028126250 -622.906358892744 0.000000118375 -622.906358992244 -0.000000099500 -622.906359121446 -0.000000129201 -622.906359200669 -0.000000079223 -622.906359206383 -0.000000005714 -622.906359207184 -0.000000000801 -622.906359207203 -0.000000000020 -622.906359207183 0.000000000020 -622.906359207 21 6.199908338381e+02 -2.842610965945e+03 9.053878350321e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 402653184 MDV= 348068403 LenX= 348068403 LenY= 348047226 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032391. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.16D-15 1.59D-09 XBig12= 4.95D+02 1.65D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.16D-15 1.59D-09 XBig12= 2.95D+02 3.86D+00. 60 vectors produced by pass 2 Test12= 7.16D-15 1.59D-09 XBig12= 1.28D+00 1.26D-01. 60 vectors produced by pass 3 Test12= 7.16D-15 1.59D-09 XBig12= 8.04D-04 5.48D-03. 53 vectors produced by pass 4 Test12= 7.16D-15 1.59D-09 XBig12= 2.30D-07 5.96D-05. 11 vectors produced by pass 5 Test12= 7.16D-15 1.59D-09 XBig12= 3.17D-11 9.21D-07. 3 vectors produced by pass 6 Test12= 7.16D-15 1.59D-09 XBig12= 6.17D-15 9.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 307 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.588 -3.011 101.953 11.472 0.554 62.398 379.688 -23.377 225.134 58.053 -0.409 141.092 (Enter /mnt/data/applications/G09/g09/l716.exe) PT602.500S 2017-07-20T21:43:43.000+02:00 -18.81681 -18.76791 -14.17602 -14.09016 -14.07547 -10.03818 -9.98399 -9.95814 -9.94367 -9.93511 -9.93482 -9.93455 -9.93370 -1.06012 -1.01630 -0.93804 -0.92305 -0.80969 -0.73429 -0.70579 -0.67312 -0.62271 -0.57885 -0.54050 -0.52227 -0.48523 -0.46626 -0.46624 -0.43452 -0.43215 -0.42182 -0.40563 -0.40337 -0.39973 -0.39364 -0.37621 -0.36277 -0.34605 -0.33423 -0.31283 -0.29325 -0.26708 -0.25417 -0.24146 -0.23933 -0.23718 -0.10445 -0.08832 -0.06586 -0.05312 -0.01304 0.03372 0.05579 0.08568 0.08652 0.09932 0.13311 0.13672 0.14545 0.14748 0.16606 0.17020 0.18465 0.19342 0.20133 0.21704 0.22709 0.24598 0.25067 0.25952 0.27223 0.27820 0.28127 0.29302 0.30126 0.31200 0.33077 0.33535 0.33943 0.34959 0.36176 0.36890 0.37124 0.38580 0.39942 0.40347 0.41429 0.41681 0.43214 0.44007 0.44862 0.48471 0.49120 0.50057 0.50652 0.53974 0.56893 0.60062 0.60357 0.61505 0.62231 0.64812 0.66529 0.69796 0.71360 0.71947 0.73142 0.80199 0.81368 0.82201 0.83636 0.85177 0.89262 0.91549 0.94452 0.96178 1.03079 1.03425 1.03679 1.06267 1.08327 1.16589 1.18120 1.19465 1.26661 1.29174 1.33319 1.40274 1.46529 1.65094 1.72939 22.24655 22.45820 22.49888 22.54964 22.55513 22.63474 22.68443 22.75257 31.18862 31.48375 31.49158 41.49899 41.54477 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N C C C C C C C C H H H H H H H -0.288240 -0.250025 -0.144105 0.015878 -0.060635 0.245059 -0.329972 -0.312880 0.326158 -0.339506 -0.335967 0.186069 -0.499239 0.276190 0.277354 0.256450 0.254444 0.233747 0.244741 0.244479 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N C C C C C C C C -0.288240 -0.250025 -0.144105 0.015878 -0.060635 0.245059 -0.053783 -0.035527 0.326158 -0.083057 -0.081523 0.186069 0.223729 0.00000 -8.49410967e-01 -6.25937966e-01 -4.66200669e-02 2.02588276e+02 -3.01125790e+00 1.01952772e+02 1.14715047e+01 5.54040848e-01 6.23981594e+01 -85.7995 -0.0007 -0.0007 -0.0006 4.6803 5.7998 11.1711 50.2940 65.0247 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 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