Gaussian 09 GINC-KIMIK2121 CBGUSER 000011817 EM64L-G09RevD.01 17-Apr-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 238.0907999999999 0 1 AuxInfo=1/0/N:17,15,16,14,12,13,11,10,8,9,6,7,2,4,3,5,1/E:(2,3)(5,6)(9,10)(11,12)(13,14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1,15.1,16.1/rA:22OO1O1O1O1O1O1NNNC3C3C3C3C3C3CHHHHH/rB:;;;;;;s2s4;s3s5;s6s7;s1;s8s11;s9s11;s10;s12s14;s13s14;s1;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1116.inp" -scrdir="/scratch/" chk=000011817.chk nprocshared=8 mem=21GB #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 000011817 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 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 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 R21 R22 1 1 2 3 4 5 6 7 8 9 10 11 11 12 13 14 14 15 16 17 17 17 11 17 8 9 8 9 10 10 12 13 14 12 13 15 16 15 16 18 19 20 21 22 1.3659 1.4246 1.2535 1.2535 1.2537 1.2535 1.2548 1.2547 1.4225 1.4225 1.4201 1.3949 1.3949 1.3948 1.3949 1.3948 1.395 1.0876 1.0876 1.0944 1.0944 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A30 A31 A32 A33 A34 11 2 2 4 3 3 5 6 6 7 1 1 12 8 8 11 9 9 11 10 10 15 12 12 14 13 13 14 1 1 1 20 20 21 1 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 4 12 12 5 13 13 7 14 14 12 13 13 11 15 15 11 16 16 15 16 16 14 18 18 14 19 19 20 21 22 21 22 22 116.8981 122.2298 118.8851 118.8851 122.237 118.8788 118.8842 122.0439 118.9707 118.9855 120.0071 119.9932 119.9997 120.8545 119.1419 120.0037 120.8412 119.1662 119.9925 120.0042 119.9944 120.0014 120.0008 120.1822 119.8171 120.002 120.1747 119.8233 111.8056 111.8174 108.1501 108.1494 108.4041 108.4089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D39 D40 D41 17 17 11 11 11 2 2 4 4 3 3 5 5 6 6 7 7 1 1 13 13 1 1 12 12 8 8 11 11 9 9 11 11 10 10 16 16 10 10 15 15 1 1 1 1 1 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 11 11 17 17 17 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 12 13 20 21 22 11 15 11 15 11 16 11 16 15 16 15 16 8 15 8 15 9 16 9 16 14 18 14 18 14 19 14 19 12 18 12 18 13 19 13 19 -90.0025 89.9475 61.0754 -60.3608 -179.6492 179.9966 -0.0014 -0.0239 179.978 -179.9666 -0.0071 0.0269 179.9864 -0.0063 179.9767 179.9785 -0.0385 -0.0388 179.9592 -179.9888 0.0092 0.0044 -179.9548 179.9544 -0.0047 179.9888 -0.0071 -0.0092 179.9949 -179.9596 0.034 0.0003 179.9939 179.9878 -0.0163 0.0047 -179.9993 -179.9833 0.023 -0.0003 -179.9939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 132 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 22 22 22 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= 6328 NPrTT= 33783 LenC2= 5668 LenP2D= 19421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.17D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00401 0.01362 0.01402 0.01426 0.01526 0.01932 0.01953 0.01957 0.02150 0.02155 0.02157 0.02206 0.03199 0.04293 0.09438 0.09600 0.09865 0.10298 0.11088 0.13006 0.14303 0.15988 0.15999 0.16058 0.16279 0.20936 0.23526 0.24317 0.24744 0.24996 0.24999 0.25000 0.25067 0.25136 0.25348 0.29267 0.32857 0.34211 0.34402 0.34573 0.35095 0.35154 0.38410 0.40171 0.40909 0.42146 0.43016 0.44905 0.45432 0.46479 0.47645 0.52002 0.56971 0.65280 0.66266 0.80765 0.81510 0.81800 0.81981 0.82347 RFO step: Lambda=-2.46571558D-07. 1 2 0.00097205 0.00000079 0.00000075 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A32 A33 A34 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 D39 D40 D41 2.58840 2.83015 2.43377 2.43378 2.43203 2.43204 2.43432 2.43432 2.80973 2.80973 2.81027 2.70872 2.70873 2.65313 2.65316 2.65474 2.65473 2.06665 2.06665 2.07863 2.07863 2.07574 2.13919 2.17811 2.04195 2.06274 2.17807 2.04197 2.06276 2.18183 2.05067 2.05068 2.12500 2.12518 2.01487 2.10934 2.02818 2.14530 2.10942 2.02816 2.14524 2.07862 2.07863 2.12577 2.06731 2.10887 2.10695 2.06736 2.10883 2.10694 1.90218 1.90246 1.81030 1.97368 1.93393 1.93368 -1.67787 1.67652 1.08324 -1.07834 -3.13907 -2.53860 0.57483 0.63151 -2.53825 2.53898 -0.57426 -0.63083 2.53912 0.00970 3.13270 -3.13275 -0.00975 0.16906 -2.94243 3.11047 -0.00102 -0.16883 2.94246 -3.11022 0.00107 -3.12903 0.00171 -0.01624 3.11449 3.12874 -0.00191 0.01615 -3.11450 -3.12625 0.02620 0.03446 -3.09628 3.12629 -0.02623 -0.03442 3.09624 0.00003 0.00020 -0.00003 -0.00003 -0.00011 -0.00012 -0.00008 -0.00008 0.00006 0.00006 0.00003 -0.00006 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00006 0.00005 0.00002 -0.00007 0.00004 0.00001 -0.00005 0.00005 -0.00002 -0.00003 -0.00005 0.00001 0.00004 -0.00007 0.00009 -0.00001 -0.00004 0.00006 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00007 0.00019 -0.00006 -0.00006 -0.00009 -0.00009 -0.00007 -0.00007 0.00007 0.00008 0.00003 0.00002 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00030 -0.00004 0.00008 -0.00003 -0.00005 0.00007 -0.00002 0.00006 -0.00003 -0.00003 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00002 -0.00004 0.00004 -0.00007 0.00003 0.00004 -0.00007 0.00002 -0.00008 -0.00006 -0.00005 0.00010 0.00004 0.00004 0.00008 0.00026 0.00003 -0.00001 0.00001 0.00004 0.00002 -0.00011 -0.00013 -0.00009 -0.00002 0.00005 0.00012 -0.00005 -0.00008 0.00008 0.00006 0.00023 0.00025 0.00006 0.00008 -0.00019 -0.00027 -0.00001 -0.00009 0.00004 -0.00010 0.00002 -0.00012 -0.00008 0.00006 0.00000 0.00013 -0.00014 -0.00001 -0.00012 0.00002 0.00013 0.00000 0.00011 -0.00003 0.00017 0.00038 0.00000 0.00000 -0.00016 -0.00016 -0.00010 -0.00009 0.00020 0.00019 0.00009 -0.00009 -0.00010 0.00004 0.00004 -0.00003 -0.00003 0.00003 0.00003 0.00004 0.00004 -0.00004 -0.00072 0.00020 -0.00015 -0.00004 0.00022 -0.00017 -0.00005 0.00020 -0.00010 -0.00010 -0.00004 -0.00004 0.00017 0.00003 0.00009 -0.00012 0.00002 0.00009 -0.00012 0.00002 0.00002 -0.00004 0.00006 -0.00006 -0.00001 0.00006 -0.00005 -0.00001 0.00005 0.00003 0.00019 -0.00010 -0.00008 -0.00006 0.00026 -0.00027 -0.00024 -0.00017 -0.00021 -0.00138 -0.00145 -0.00164 -0.00171 0.00143 0.00146 0.00160 0.00163 -0.00013 -0.00011 0.00011 0.00013 -0.00080 -0.00073 -0.00032 -0.00025 0.00075 0.00073 0.00028 0.00025 0.00041 -0.00009 0.00035 -0.00016 -0.00037 0.00013 -0.00034 0.00016 -0.00042 0.00009 -0.00044 0.00007 0.00042 -0.00009 0.00044 -0.00007 0.00010 0.00057 -0.00006 -0.00006 -0.00025 -0.00026 -0.00017 -0.00017 0.00027 0.00027 0.00012 -0.00008 -0.00007 0.00006 0.00006 -0.00004 -0.00004 0.00002 0.00003 0.00002 0.00001 -0.00004 -0.00042 0.00016 -0.00008 -0.00007 0.00017 -0.00010 -0.00007 0.00026 -0.00013 -0.00013 -0.00008 -0.00002 0.00016 0.00003 0.00010 -0.00013 0.00005 0.00008 -0.00013 0.00004 0.00004 -0.00008 0.00010 -0.00012 0.00001 0.00010 -0.00012 0.00001 -0.00002 -0.00003 0.00014 0.00000 -0.00005 -0.00002 0.00034 -0.00001 -0.00021 -0.00018 -0.00021 -0.00134 -0.00143 -0.00175 -0.00183 0.00134 0.00144 0.00165 0.00175 -0.00019 -0.00019 0.00019 0.00019 -0.00057 -0.00048 -0.00026 -0.00017 0.00056 0.00046 0.00027 0.00017 0.00045 -0.00019 0.00037 -0.00027 -0.00045 0.00019 -0.00035 0.00029 -0.00056 0.00008 -0.00056 0.00009 0.00055 -0.00009 0.00055 -0.00009 2.58850 2.83072 2.43372 2.43373 2.43177 2.43178 2.43416 2.43415 2.81000 2.81000 2.81038 2.70864 2.70867 2.65319 2.65322 2.65470 2.65469 2.06667 2.06667 2.07865 2.07865 2.07570 2.13876 2.17827 2.04187 2.06267 2.17825 2.04187 2.06270 2.18209 2.05054 2.05055 2.12492 2.12516 2.01502 2.10937 2.02828 2.14517 2.10947 2.02824 2.14511 2.07866 2.07867 2.12569 2.06741 2.10875 2.10697 2.06747 2.10871 2.10695 1.90216 1.90242 1.81044 1.97368 1.93388 1.93366 -1.67753 1.67651 1.08303 -1.07852 -3.13928 -2.53994 0.57340 0.62976 -2.54008 2.54032 -0.57282 -0.62918 2.54087 0.00951 3.13251 -3.13257 -0.00957 0.16849 -2.94291 3.11021 -0.00119 -0.16827 2.94292 -3.10995 0.00123 -3.12858 0.00152 -0.01587 3.11422 3.12830 -0.00171 0.01580 -3.11422 -3.12680 0.02628 0.03391 -3.09620 3.12684 -0.02632 -0.03387 3.09615 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000039 0.004820 0.000972 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.738976e-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 R21 R22 1 1 2 3 4 5 6 7 8 9 10 11 11 12 13 14 14 15 16 17 17 17 11 17 8 9 8 9 10 10 12 13 14 12 13 15 16 15 16 18 19 20 21 22 1.3697 1.4977 1.2879 1.2879 1.287 1.287 1.2882 1.2882 1.4868 1.4868 1.4871 1.4334 1.4334 1.404 1.404 1.4048 1.4048 1.0936 1.0936 1.1 1.1 1.0984 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A30 A31 A32 A33 A34 11 2 2 4 3 3 5 6 6 7 1 1 12 8 8 11 9 9 11 10 10 15 12 12 14 13 13 14 1 1 1 20 20 21 1 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 4 12 12 5 13 13 7 14 14 12 13 13 11 15 15 11 16 16 15 16 16 14 18 18 14 19 19 20 21 22 21 22 22 122.5663 124.7963 116.9952 118.1862 124.7944 116.9961 118.1877 125.0099 117.4947 117.4954 121.7536 121.7639 115.4434 120.8563 116.206 122.9169 120.8607 116.2049 122.9132 119.0963 119.0969 121.7979 118.4483 120.8293 120.7194 118.4512 120.8273 120.7185 108.9866 109.0027 103.7226 113.0835 110.8058 110.7919 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 D39 D40 17 17 11 11 11 2 2 4 4 3 3 5 5 6 6 7 7 1 1 13 13 1 1 12 12 8 8 11 11 9 9 11 11 10 10 16 16 10 10 15 1 1 1 1 1 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 11 11 17 17 17 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 12 13 20 21 22 11 15 11 15 11 16 11 16 15 16 15 16 8 15 8 15 9 16 9 16 14 18 14 18 14 19 14 19 12 18 12 18 13 19 13 -96.1348 96.0574 62.0653 -61.7846 -179.8553 -145.4509 32.9353 36.1829 -145.431 145.4727 -32.9027 -36.1437 145.4809 0.5556 179.4903 -179.4936 -0.5589 9.6862 -168.5889 178.2167 -0.0584 -9.6734 168.5903 -178.2026 0.0611 -179.28 0.0977 -0.9303 178.4474 179.2638 -0.1092 0.925 -178.448 -179.1207 1.5009 1.9745 -177.4039 179.1232 -1.5031 -1.972 -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|-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 0 0 238.0907999999999 AuxInfo=1/0/N:17,15,16,14,12,13,11,10,8,9,6,7,2,4,3,5,1/E:(2,3)(5,6)(9,10)(11,12)(13,14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1,15.1,16.1/rA:22OO1O1O1O1O1O1NNNC3C3C3C3C3C3CHHHHH/rB:;;;;;;s2s4;s3s5;s6s7;s1;s8s11;s9s11;s10;s12s14;s13s14;s1;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.060383 0.000000 4.059831 7.027602 0.000000 2.447672 2.195286 6.259242 0.000000 2.446916 6.259083 2.195231 4.889001 0.000000 6.280327 4.801238 6.203923 6.214238 7.025217 0.000000 6.280345 6.203204 4.802199 7.025055 6.214713 2.195300 0.000000 2.807835 1.253547 6.000948 1.253661 5.052735 4.999307 5.979311 0.000000 2.807305 6.000973 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154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13218 0.85953 0.93461 0.89054 0.97582 1.41752 1.08648 0.15330 0.43397 0.31483 1.13269 0.85885 0.98783 0.92319 1.24773 1.02740 1.04068 0.35757 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0.75874 0.61995 0.93385 0.98523 0.70601 0.25175 0.18867 0.16294 1.17435 0.81388 0.75874 0.62000 0.93369 0.98524 0.70596 0.25190 0.18863 0.16297 1.17428 0.81430 0.74886 0.67086 0.91856 0.98828 0.75601 0.18648 0.16598 0.10490 0.49720 0.15027 0.49719 0.15035 0.51640 0.25539 0.51643 0.25583 0.51316 0.22162 1.2694 -0.0024 -1.8001 2.2026 -113.4087 -120.4867 -89.7077 -0.0010 -7.4896 -0.0068 -5.5410 -12.6190 18.1600 -0.0010 -7.4896 -0.0068 82.7848 -0.0382 6.5835 -28.3144 0.0363 -14.3597 -0.0358 -0.0007 -1.3615 -0.0082 -2901.9749 -2380.3929 -142.2633 -0.1801 -58.4122 0.0918 -0.0386 19.7448 0.0199 -867.3855 -428.2851 -335.2968 -0.0663 -3.0181 -0.0005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.0907999999999 AuxInfo=1/0/N:17,15,16,14,12,13,11,10,8,9,6,7,2,4,3,5,1/E:(2,3)(5,6)(9,10)(11,12)(13,14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1,15.1,16.1/rA:22OO1O1O1O1O1O1NNNC3C3C3C3C3C3CHHHHH/rB:;;;;;;s2s4;s3s5;s6s7;s1;s8s11;s9s11;s10;s12s14;s13s14;s1;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.056251 0.000000 4.056770 6.951514 0.000000 2.823017 2.281822 6.513955 0.000000 2.822888 6.513679 2.281809 5.354679 0.000000 6.393270 4.899446 6.315722 6.167414 7.090767 0.000000 6.393333 6.315967 4.899139 7.090442 6.167774 2.285375 0.000000 2.926200 1.287898 6.078190 1.286974 5.369856 5.037718 6.081025 0.000000 2.926499 6.078096 1.287903 5.369991 1.286978 6.081029 5.037712 5.075892 0.000000 5.695931 5.092692 5.092437 6.011578 6.011902 1.288188 1.288187 4.946622 4.946623 0.000000 1.369722 3.610294 3.610439 2.925058 2.924988 5.064778 5.064785 2.539973 2.540037 4.339481 0.000000 2.448926 2.368077 4.738865 2.382156 4.318951 4.169321 4.787740 1.486843 3.809671 3.773903 1.433391 0.000000 2.449056 4.738832 2.368093 4.318924 2.382178 4.787778 4.169363 3.809643 1.486843 3.773943 1.433399 2.423768 0.000000 4.209962 4.154949 4.154790 4.738412 4.738668 2.374829 2.374836 3.748634 3.748651 1.487128 2.852374 2.413259 2.413304 0.000000 3.734523 2.778675 4.978571 3.549159 5.073846 2.766307 3.641850 2.454695 4.299645 2.493377 2.492584 1.403977 2.814542 1.404830 0.000000 3.734601 4.978615 2.778522 5.073647 3.549378 3.641846 2.766331 4.299588 2.454694 2.493381 2.492562 2.814476 1.403993 1.404824 2.454973 0.000000 1.497652 4.881772 4.881178 3.008845 3.007631 7.426698 7.426498 3.646327 3.645598 6.748707 2.515452 3.463183 3.462726 5.279698 4.771848 4.771496 0.000000 4.617533 2.502009 6.038366 3.819081 6.152450 2.443439 3.987476 2.650615 5.392556 2.710720 3.480661 2.177364 3.907933 2.176970 1.093622 3.444182 5.595727 0.000000 4.617649 6.038424 2.501709 6.152240 3.819335 3.987467 2.443457 5.392501 2.650572 2.710714 3.480637 3.907866 2.177356 2.176955 3.444176 1.093622 5.595208 4.344797 0.000000 2.127159 4.448127 5.705268 2.313317 3.896464 7.314296 7.595666 3.216003 4.434224 6.792654 2.830567 3.356934 3.964644 5.371339 4.656198 5.117288 1.099962 5.327732 6.029959 0.000000 2.127366 5.703833 4.447558 3.895414 2.312929 7.592993 7.311617 4.432754 3.215076 6.789992 2.828983 3.962793 3.355013 5.368842 5.115028 4.653860 1.099965 6.027708 5.325442 1.835372 0.000000 2.056698 5.411898 5.408432 3.545779 3.540897 8.340881 8.340069 4.275783 4.272349 7.667950 3.341011 4.279132 4.277426 6.183556 5.638935 5.637619 1.098432 6.432568 6.430536 1.809642 1.809493 0.000000 0.5272707 0.4199574 0.2422678 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= 173 173 174 174 174 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 6328 NPrTT= 33783 LenC2= 5620 LenP2D= 19139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.06D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -958.493631442341 -958.647000225002 -0.153368782661 -958.660726911906 -0.013726686904 -952.876964846289 5.783762065617 -958.554456972402 -5.677492126113 -959.043051867232 -0.488594894830 -958.722803105345 0.320248761888 -959.021858348194 -0.299055242850 -959.042409430271 -0.020551082077 -959.115272543923 -0.072863113652 -959.123629167531 -0.008356623608 -959.125475579381 -0.001846411850 -959.125746517352 -0.000270937971 -959.125762889150 -0.000016371798 -959.125764795318 -0.000001906168 -959.125628065227 0.000136730092 -959.125628018047 0.000000047179 -959.125627938386 0.000000079662 -959.125628158844 -0.000000220459 -959.125628441348 -0.000000282504 -959.125628444082 -0.000000002734 -959.125628443983 0.000000000100 -959.125628444204 -0.000000000221 -959.125628444250 -0.000000000046 -959.125628444248 0.000000000003 -959.125628444 25 9.568379209690e+02 -4.740434824748e+03 1.578526299539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773289. IVT= 118314 IEndB= 118314 NGot= 2818572288 MDV= 2685763780 LenX= 2685763780 LenY= 2685730939 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.99404156e-01 -9.27885306e-04 -7.08209477e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 -0.005997858 0.000063023 0.022985213 -0.036313969 0.038803108 -0.000990758 -0.036280826 -0.038900842 -0.000967872 0.045984693 0.005962413 0.001520484 0.046124413 -0.005962978 0.001537128 -0.014755136 0.047264317 -0.000785572 -0.014744310 -0.047389737 -0.000806836 0.006829234 0.006078825 0.000623017 0.006662294 -0.006014586 0.000592758 -0.011702017 0.000120636 -0.000910526 0.036120537 0.000043900 -0.002705154 -0.029520287 -0.016183456 -0.000609680 -0.029609046 0.016205482 -0.000662907 0.037612671 -0.000145516 0.002189603 -0.007544259 0.013589217 0.000876572 -0.007493750 -0.013561019 0.000888140 0.018365432 -0.000017834 -0.022910708 -0.001524308 0.004580696 -0.000193861 -0.001519156 -0.004548527 -0.000190437 -0.001282175 0.008554790 -0.001867513 -0.001306783 -0.008502484 -0.001919713 0.001894607 -0.000039427 0.004308623 0.047389737 0.018394541 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -959.163548093239 -959.163579657824 -0.000031564585 -959.163560315418 0.000019342406 -959.163579406256 -0.000019090838 -959.163580630601 -0.000001224345 -959.163580680392 -0.000000049791 -959.163580685670 -0.000000005278 -959.163580687945 -0.000000002275 -959.163580688156 -0.000000000211 -959.163580688181 -0.000000000025 -959.163580688146 0.000000000035 -959.163580688 11 9.553428724237e+02 -4.670406654666e+03 1.544698728021e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773289. IVT= 118314 IEndB= 118314 NGot= 2818572288 MDV= 2685763780 LenX= 2685763780 LenY= 2685730939 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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 V V V V V V V 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0.80140 0.12656 0.17695 0.13454 0.49532 0.16865 0.49532 0.16865 0.50899 0.23066 0.50899 0.23075 0.51185 0.23877 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O O O N N N C C C C C C C H H H H H -0.249995 -0.167801 -0.167813 -0.175864 -0.175863 -0.178273 -0.178270 0.022064 0.022060 0.019877 0.082468 0.382872 0.382858 0.480432 -0.519571 -0.519620 -0.501609 0.336028 0.336034 0.260350 0.260255 0.249380 0.00000 8.31457509e-01 7.66694898e-05 -7.15966160e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1134 0.0002 -1.8198 2.7889 -107.7505 -118.3033 -93.8909 0.0001 -2.6183 -0.0009 -1.1023 -11.6551 12.7573 0.0001 -2.6183 -0.0009 123.7436 0.0025 16.1294 -27.1898 0.0886 -2.5153 1.0929 -0.0047 -6.9569 0.0062 -2943.3540 -2429.8838 -180.1549 -0.1743 39.0440 -0.0946 -0.0062 80.4846 -0.0157 -895.2230 -457.3925 -386.5763 -0.0606 45.8201 -0.0407 0 -959.1635807 7.464E-9 6.066E-5 -0.8194994,-8.6652614,9.4847609,0.0000583,-1.9466694,-0.0006471 C01 [X(C7H5N3O7)] 0.8314575 0.0000767 -0.7159662 @ -0.000098403 0.000001988 0.000170011 0.000009790 -0.000030030 -0.000006373 0.000003601 0.000030912 -0.000013113 -0.000084158 -0.000063765 0.000060781 -0.000094731 0.000054711 0.000055368 0.000064171 -0.000056677 0.000011734 0.000064071 0.000056401 0.000011753 0.000123651 0.000136472 -0.000038910 0.000133754 -0.000132926 -0.000018795 -0.000154832 -0.000000101 -0.000022876 -0.000096626 -0.000000476 -0.000023601 0.000011903 -0.000049435 0.000000513 0.000001664 0.000044207 -0.000008180 0.000016685 -0.000000931 0.000031089 -0.000010066 -0.000061433 -0.000033174 -0.000008383 0.000060265 -0.000033890 0.000135133 0.000002383 -0.000129755 -0.000003057 0.000005314 0.000008883 -0.000003615 -0.000006180 0.000009360 -0.000002329 0.000004506 -0.000006936 -0.000001141 0.000001642 -0.000005026 -0.000007080 0.000003153 -0.000018864 238.0907999999999 AuxInfo=1/0/N:17,15,16,14,12,13,11,10,8,9,6,7,2,4,3,5,1/E:(2,3)(5,6)(9,10)(11,12)(13,14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1,15.1,16.1/rA:22OO1O1O1O1O1O1NNNC3C3C3C3C3C3CHHHHH/rB:;;;;;;s2s4;s3s5;s6s7;s1;s8s11;s9s11;s10;s12s14;s13s14;s1;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000011817 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H5N3O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 238.0907999999999 0 1 AuxInfo=1/0/N:17,15,16,14,12,13,11,10,8,9,6,7,2,4,3,5,1/E:(2,3)(5,6)(9,10)(11,12)(13,14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1,15.1,16.1/rA:22OO1O1O1O1O1O1NNNC3C3C3C3C3C3CHHHHH/rB:;;;;;;s2s4;s3s5;s6s7;s1;s8s11;s9s11;s10;s12s14;s13s14;s1;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19764.inp" -scrdir="/scratch/" chk=000011817-Freq.chk nprocshared=8 mem=21GB #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 000011817 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 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 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| 0.000186 0.000060 0.004712 0.001362 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.073564e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1211.2014434391 180 428 180 62 62 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 22 22 22 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 0 0 238.0907999999999 AuxInfo=1/0/N:17,15,16,14,12,13,11,10,8,9,6,7,2,4,3,5,1/E:(2,3)(5,6)(9,10)(11,12)(13,14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1,15.1,16.1/rA:22OO1O1O1O1O1O1NNNC3C3C3C3C3C3CHHHHH/rB:;;;;;;s2s4;s3s5;s6s7;s1;s8s11;s9s11;s10;s12s14;s13s14;s1;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.056251 0.000000 4.056770 6.951515 0.000000 2.823017 2.281822 6.513955 0.000000 2.822888 6.513679 2.281809 5.354679 0.000000 6.393271 4.899447 6.315721 6.167414 7.090766 0.000000 6.393334 6.315968 4.899139 7.090443 6.167774 2.285375 0.000000 2.926201 1.287897 6.078191 1.286974 5.369856 5.037719 6.081027 0.000000 2.926500 6.078097 1.287903 5.369991 1.286977 6.081029 5.037712 5.075893 0.000000 5.695931 5.092692 5.092437 6.011578 6.011901 1.288188 1.288188 4.946623 4.946623 0.000000 1.369723 3.610293 3.610440 2.925057 2.924988 5.064778 5.064786 2.539973 2.540038 4.339481 0.000000 2.448927 2.368078 4.738865 2.382157 4.318951 4.169321 4.787740 1.486844 3.809671 3.773902 1.433390 0.000000 2.449056 4.738833 2.368093 4.318924 2.382177 4.787778 4.169364 3.809644 1.486842 3.773944 1.433400 2.423768 0.000000 4.209962 4.154949 4.154789 4.738412 4.738667 2.374829 2.374837 3.748635 3.748651 1.487129 2.852374 2.413259 2.413305 0.000000 3.734524 2.778676 4.978571 3.549159 5.073845 2.766307 3.641850 2.454695 4.299645 2.493377 2.492584 1.403977 2.814542 1.404830 0.000000 3.734601 4.978616 2.778522 5.073646 3.549377 3.641846 2.766331 4.299589 2.454693 2.493381 2.492562 2.814475 1.403993 1.404824 2.454973 0.000000 1.497651 4.881772 4.881178 3.008844 3.007631 7.426698 7.426499 3.646327 3.645599 6.748707 2.515453 3.463184 3.462725 5.279698 4.771849 4.771496 0.000000 4.617534 2.502010 6.038367 3.819082 6.152449 2.443438 3.987476 2.650616 5.392556 2.710720 3.480661 2.177364 3.907933 2.176970 1.093622 3.444182 5.595728 0.000000 4.617650 6.038425 2.501708 6.152240 3.819335 3.987467 2.443457 5.392502 2.650571 2.710714 3.480638 3.907866 2.177356 2.176956 3.444177 1.093622 5.595208 4.344798 0.000000 2.127159 4.448127 5.705267 2.313317 3.896464 7.314296 7.595666 3.216003 4.434224 6.792654 2.830566 3.356934 3.964643 5.371338 4.656198 5.117287 1.099962 5.327732 6.029959 0.000000 2.127366 5.703833 4.447558 3.895413 2.312929 7.592992 7.311617 4.432754 3.215076 6.789992 2.828983 3.962793 3.355012 5.368842 5.115028 4.653859 1.099965 6.027708 5.325442 1.835372 0.000000 2.056697 5.411898 5.408432 3.545779 3.540897 8.340880 8.340069 4.275782 4.272349 7.667950 3.341011 4.279132 4.277426 6.183555 5.638935 5.637618 1.098431 6.432568 6.430535 1.809641 1.809493 0.000000 C7H5N3O7 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 0 0 238.0907999999999 AuxInfo=1/0/N:17,15,16,14,12,13,11,10,8,9,6,7,2,4,3,5,1/E:(2,3)(5,6)(9,10)(11,12)(13,14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1,15.1,16.1/rA:22OO1O1O1O1O1O1NNNC3C3C3C3C3C3CHHHHH/rB:;;;;;;s2s4;s3s5;s6s7;s1;s8s11;s9s11;s10;s12s14;s13s14;s1;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.5272707 0.4199574 0.2422678 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= 6328 NPrTT= 33783 LenC2= 5620 LenP2D= 19139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.06D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 174 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -958.496273419592 -958.702550357001 -0.206276937409 -959.035039127626 -0.332488770624 -954.617469126197 4.417570001428 -958.647391740704 -4.029922614507 -959.111893724368 -0.464501983663 -958.953206403110 0.158687321258 -959.159074343170 -0.205867940060 -959.163447288179 -0.004372945009 -959.163577351406 -0.000130063227 -959.163603742031 -0.000026390625 -959.163607200227 -0.000003458195 -959.163587972635 0.000019227592 -959.163575013452 0.000012959183 -959.163587802096 -0.000012788644 -959.163588518401 -0.000000716305 -959.163588564427 -0.000000046026 -959.163588598959 -0.000000034531 -959.163588599956 -0.000000000997 -959.163588600055 -0.000000000099 -959.163588600066 -0.000000000011 -959.163588600076 -0.000000000010 -959.163588600065 0.000000000011 -959.163588600 23 9.553428317387e+02 -4.670406465751e+03 1.544698601973e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773581. IVT= 118606 IEndB= 118606 NGot= 2818572288 MDV= 2685763488 LenX= 2685763488 LenY= 2685730647 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= 16290 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135661802. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.06D-14 1.45D-09 XBig12= 6.71D+02 9.84D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.06D-14 1.45D-09 XBig12= 1.08D+03 8.67D+00. 66 vectors produced by pass 2 Test12= 1.06D-14 1.45D-09 XBig12= 1.75D+00 1.90D-01. 66 vectors produced by pass 3 Test12= 1.06D-14 1.45D-09 XBig12= 2.29D-03 5.44D-03. 64 vectors produced by pass 4 Test12= 1.06D-14 1.45D-09 XBig12= 7.26D-07 1.06D-04. 27 vectors produced by pass 5 Test12= 1.06D-14 1.45D-09 XBig12= 1.00D-10 1.40D-06. 3 vectors produced by pass 6 Test12= 1.06D-14 1.45D-09 XBig12= 3.12D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 358 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.692 0.001 159.329 -7.495 0.003 60.647 454.595 0.024 402.670 -63.444 0.020 132.878 (Enter /mnt/data/applications/G09/g09/l716.exe) PT879.400S 2017-04-17T02:30:34.000+02:00 -18.84177 -18.84177 -18.84093 -18.84093 -18.84017 -18.83747 -18.83746 -14.25311 -14.25310 -14.24933 -10.06488 -10.03232 -10.03229 -10.02819 -9.99948 -9.99946 -9.97514 -1.15262 -1.15228 -1.14843 -1.02406 -0.99713 -0.99606 -0.99404 -0.88494 -0.81475 -0.80615 -0.71688 -0.70989 -0.69911 -0.65626 -0.58636 -0.57371 -0.54310 -0.53969 -0.51623 -0.51449 -0.51283 -0.50875 -0.50251 -0.49694 -0.48263 -0.47689 -0.46606 -0.45425 -0.44445 -0.42655 -0.41513 -0.40123 -0.35547 -0.32601 -0.30865 -0.30741 -0.30315 -0.30247 -0.29782 -0.29436 -0.29118 -0.27779 -0.27470 -0.27424 -0.27188 -0.17904 -0.17815 -0.17049 -0.10257 -0.09401 -0.02732 0.00780 0.02174 0.03809 0.03884 0.07560 0.09973 0.10012 0.10553 0.11397 0.11957 0.13552 0.15500 0.15581 0.16030 0.17559 0.18604 0.19025 0.20367 0.20491 0.21574 0.23448 0.24330 0.25483 0.26695 0.26717 0.27456 0.28043 0.30071 0.30442 0.31832 0.32525 0.33231 0.34431 0.34735 0.35467 0.39310 0.40470 0.41398 0.43887 0.45442 0.47077 0.48894 0.49505 0.50593 0.51117 0.52506 0.52739 0.53409 0.53489 0.55341 0.57083 0.58699 0.60658 0.60889 0.62608 0.63458 0.64633 0.64658 0.66799 0.68548 0.70755 0.71320 0.76154 0.77380 0.77469 0.77951 0.80261 0.81158 0.83656 0.84276 0.89179 0.90191 0.91823 0.93462 0.94038 0.97459 1.00789 1.02267 1.05247 1.06505 1.11653 1.13654 1.19057 1.22454 1.24028 1.32396 1.33538 1.36937 1.51477 1.51632 1.52732 1.63629 1.68051 1.71829 1.74042 22.15930 22.47874 22.49834 22.51424 22.58345 22.60898 22.69848 31.25923 31.30821 31.31667 41.40948 41.41109 41.41492 41.48174 41.50078 41.51557 41.53139 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 21 22 O O O O O O O N N N C C C C C C C H H H H H -0.250000 -0.167802 -0.167814 -0.175856 -0.175855 -0.178273 -0.178271 0.022090 0.022085 0.019913 0.082499 0.382792 0.382782 0.480399 -0.519516 -0.519567 -0.501727 0.336022 0.336028 0.260381 0.260286 0.249403 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O O O N N N C C C C C C C -0.250000 -0.167802 -0.167814 -0.175856 -0.175855 -0.178273 -0.178271 0.022090 0.022085 0.019913 0.082499 0.382792 0.382782 0.480399 -0.183494 -0.183539 0.268344 0.00000 8.76583669e-01 -2.96316078e-04 -6.60081321e-01 1.86692398e+02 9.43373808e-04 1.59328657e+02 -7.49480409e+00 2.52033338e-03 6.06471480e+01 -5.6263 -3.8638 -0.0007 -0.0006 -0.0006 3.3208 39.1460 48.5128 55.2527 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 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|A|A|A|A|A|A|A|A|A 39.1207 48.5126 55.2523 61.2325 94.0752 108.5720 137.3951 165.6347 168.0200 201.8954 208.2547 249.5871 305.8046 318.1715 325.1080 336.8889 353.1830 447.4492 483.9329 517.7468 539.0767 604.6788 651.9739 665.6153 675.8198 711.2152 723.3732 729.8383 744.1514 803.2847 863.8065 881.4126 932.1485 956.6559 960.9329 1078.1053 1093.4204 1140.9270 1147.8062 1180.6819 1203.1064 1210.2966 1222.9301 1245.3442 1352.2208 1369.4892 1374.5273 1389.7700 1418.3313 1424.7342 1457.3347 1466.4115 1466.8973 1580.7539 1602.5541 3025.0222 3149.0858 3161.5058 3183.4305 3184.3869 15.2408 7.2570 15.3088 8.6209 1.0821 10.1975 9.1223 14.3745 5.0003 3.5371 4.6366 9.6189 11.8889 10.4886 9.9688 10.2955 9.4332 6.2814 10.9995 8.8894 3.9599 9.4773 5.9010 12.1672 10.8305 6.1249 8.2179 7.8746 14.9609 6.1972 12.3931 11.5476 8.6979 1.4004 1.6465 1.7226 1.1970 1.6990 3.2901 1.6459 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