Gaussian 09 GINC-KIMIK2124 CBGUSER 000029754 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 592.8314100000002 0 1 AuxInfo=1/0/N:18,19,17,12,15,14,13,11,10,16,3,2,1,9,8,7,6,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.1,17.1,19.1/rA:26IIIOO1O1O1NNC3C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;;;s8;s9;;s1s10s11;s2s10s12;s3s11s12;s4s5s12;s6s8;s17;s7s9;s8;s9;s18;s18;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18344.inp" -scrdir="/scratch/" chk=000029754.chk nprocshared=8 mem=31GB #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 000029754 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 26 127 127 127 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 5 5 5 0 0 0 0 2 2 0 0 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 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 R23 R24 R25 R26 1 2 3 4 4 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 12 17 18 18 18 19 13 14 15 16 26 16 17 19 10 17 20 11 19 21 13 14 13 15 14 15 16 18 22 23 24 25 2.1307 2.1301 2.13 1.3577 0.9809 1.2298 1.2268 1.223 1.4024 1.3968 1.0177 1.4025 1.3871 1.0172 1.395 1.3949 1.3949 1.3948 1.395 1.3948 1.4637 1.5081 1.0937 1.0935 1.0935 1.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A35 A36 A37 A38 A39 A40 16 10 10 17 11 11 19 8 8 13 9 9 13 14 14 15 1 1 10 2 2 10 3 3 11 4 4 5 6 6 8 17 17 17 22 22 23 7 7 9 4 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 18 18 18 18 18 18 19 19 19 26 17 20 20 19 21 21 13 14 14 13 15 15 15 16 16 10 11 11 10 12 12 11 12 12 5 12 12 8 18 18 22 23 24 23 24 24 9 25 25 111.9062 127.8908 114.3958 117.3227 127.7521 115.0732 117.1742 119.9892 120.0201 119.9907 119.9824 120.0057 120.012 120.004 119.9969 119.9991 120.0001 120.0039 119.996 119.9413 120.0568 120.0019 119.9429 120.0616 119.9954 122.8236 112.1083 125.0681 127.6752 120.7967 111.5279 110.0974 109.7755 109.5717 108.7587 109.5273 109.0896 129.8573 120.6897 109.453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 26 26 17 17 20 20 10 10 20 20 19 19 21 21 11 11 21 21 8 8 14 14 8 8 13 13 9 9 15 15 9 9 13 13 15 15 16 16 14 14 16 16 14 14 15 15 6 6 6 8 8 8 4 4 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 16 16 10 10 10 10 17 17 17 17 11 11 11 11 19 19 19 19 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 5 12 13 14 13 14 6 18 6 18 13 15 13 15 7 25 7 25 1 11 1 11 2 12 2 12 1 10 1 10 3 12 3 12 2 10 2 10 3 11 3 11 4 5 4 5 22 23 24 22 23 24 -0.0212 -179.967 89.9853 -90.0083 -82.577 97.4294 0.206 179.9989 172.5808 -7.6264 -89.9807 90.0201 90.2566 -89.7426 -0.0183 -179.924 179.7401 -0.1655 0.0143 -179.9945 -179.9921 -0.0009 -0.016 179.9881 179.9904 -0.0055 -0.0013 -179.9925 179.9979 0.0067 -0.0018 179.9931 179.999 -0.0061 -179.9898 0.0061 -0.0123 179.9835 179.9946 -0.0003 0.0172 -179.9777 89.9591 -89.9852 -90.0635 89.9922 126.9321 7.2328 -112.5479 -52.877 -172.5763 67.643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 156 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 26 26 26 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= 7875 NPrTT= 39435 LenC2= 7159 LenP2D= 23531. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 2.61D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00207 0.00307 0.00395 0.01412 0.01666 0.01864 0.01872 0.01976 0.02028 0.02065 0.02126 0.02163 0.02196 0.02252 0.02378 0.02791 0.03181 0.04277 0.04806 0.06919 0.07475 0.07774 0.12992 0.13028 0.13095 0.15219 0.15568 0.15936 0.15975 0.16221 0.16404 0.16812 0.19188 0.22152 0.22362 0.22824 0.24709 0.24909 0.25005 0.25011 0.25144 0.25346 0.25486 0.25859 0.26228 0.26803 0.31619 0.32271 0.33448 0.34226 0.34575 0.34952 0.36670 0.37284 0.42907 0.43278 0.44377 0.44663 0.44974 0.45179 0.46328 0.46748 0.47745 0.48306 0.49505 0.49910 0.51852 0.55824 0.89497 0.91915 0.93136 RFO step: Lambda=-5.04113724D-09. 1 2 0.00074616 0.00000078 0.00000076 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A35 A36 A37 A38 A39 A40 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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 4.05062 4.04226 4.05875 2.62851 1.88380 2.35849 2.37545 2.36564 2.68642 2.67051 1.93430 2.69968 2.64659 1.93618 2.69320 2.68956 2.68321 2.68720 2.67693 2.67113 2.85494 2.87884 2.09017 2.07924 2.08742 2.10521 1.91625 2.16441 2.04575 2.04571 2.17176 2.05414 2.04231 2.09995 2.11938 2.06307 2.12063 2.09943 2.06312 2.08255 2.10259 2.09685 2.07308 2.08444 2.12523 2.09465 2.07382 2.11246 2.07530 2.09018 2.11770 2.15872 1.93577 2.18865 2.13666 2.15946 1.98655 1.90481 1.89954 1.97436 1.88587 1.88903 1.90831 2.18834 2.15888 1.93596 0.01650 -3.13434 2.02632 -1.15852 -0.85874 2.23961 0.04929 -3.12569 2.93435 -0.24063 -1.26322 1.87692 2.06941 -1.07363 0.06758 -3.07820 3.01930 -0.12648 0.05627 -3.11750 -3.04345 0.06596 -0.09920 3.11537 3.00003 -0.06858 -0.05378 3.12020 3.08924 -0.01997 -0.02842 3.11775 3.11177 -0.02525 -3.04376 0.02570 0.04534 3.11480 -3.11449 0.02249 0.07942 -3.06678 1.53242 -1.61861 -1.66209 1.47006 1.54704 -0.50733 -2.63213 -1.56066 2.66815 0.54335 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00004 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00004 0.00000 -0.00003 0.00004 -0.00005 -0.00003 0.00006 -0.00003 0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00006 0.00005 0.00002 0.00005 -0.00003 -0.00001 0.00011 0.00012 0.00002 0.00002 -0.00003 -0.00003 0.00007 0.00007 -0.00005 -0.00004 -0.00003 -0.00003 0.00008 0.00004 0.00006 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 0.00003 -0.00004 0.00000 -0.00003 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 0.00013 0.00012 0.00013 0.00013 -0.00171 -0.00163 -0.00167 -0.00173 -0.00165 -0.00169 0.00002 -0.00009 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00006 -0.00007 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00006 -0.00003 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00015 -0.00019 -0.00010 -0.00014 0.00012 0.00008 0.00008 0.00004 -0.00012 -0.00008 -0.00012 -0.00007 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00013 0.00003 -0.00009 0.00015 0.00018 0.00011 0.00014 -0.00009 0.00002 -0.00014 -0.00002 0.00008 0.00004 0.00012 0.00008 -0.00005 -0.00008 -0.00001 -0.00004 -0.00007 -0.00003 -0.00011 -0.00007 0.00028 0.00033 0.00032 0.00036 -0.00059 -0.00055 -0.00053 -0.00055 -0.00051 -0.00049 0.00002 -0.00008 0.00001 0.00005 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00004 0.00000 -0.00002 0.00002 0.00005 -0.00004 0.00004 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00005 0.00004 0.00001 -0.00003 0.00005 -0.00006 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00004 0.00005 0.00002 -0.00008 0.00005 -0.00003 -0.00005 0.00011 -0.00006 0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00006 -0.00002 -0.00015 -0.00020 -0.00004 -0.00010 0.00014 0.00013 0.00005 0.00003 -0.00001 0.00004 -0.00010 -0.00006 -0.00004 -0.00003 0.00006 0.00007 -0.00006 -0.00017 0.00000 -0.00011 0.00023 0.00021 0.00017 0.00016 -0.00008 0.00003 -0.00013 -0.00002 0.00010 0.00006 0.00015 0.00011 -0.00009 -0.00008 -0.00005 -0.00003 -0.00010 -0.00006 -0.00014 -0.00010 0.00041 0.00045 0.00045 0.00049 -0.00229 -0.00218 -0.00219 -0.00228 -0.00217 -0.00218 4.05063 4.04218 4.05876 2.62856 1.88381 2.35848 2.37545 2.36564 2.68644 2.67051 1.93430 2.69967 2.64660 1.93618 2.69323 2.68956 2.68322 2.68724 2.67693 2.67111 2.85496 2.87890 2.09014 2.07928 2.08742 2.10522 1.91624 2.16444 2.04575 2.04566 2.17180 2.05415 2.04228 2.10000 2.11932 2.06308 2.12066 2.09942 2.06311 2.08256 2.10258 2.09685 2.07310 2.08441 2.12523 2.09464 2.07383 2.11246 2.07531 2.09015 2.11771 2.15872 1.93573 2.18870 2.13668 2.15938 1.98661 1.90478 1.89950 1.97448 1.88581 1.88907 1.90829 2.18833 2.15890 1.93595 0.01644 -3.13436 2.02617 -1.15872 -0.85878 2.23952 0.04943 -3.12556 2.93440 -0.24060 -1.26323 1.87696 2.06931 -1.07369 0.06754 -3.07823 3.01936 -0.12641 0.05621 -3.11767 -3.04346 0.06585 -0.09898 3.11559 3.00021 -0.06842 -0.05386 3.12023 3.08911 -0.01999 -0.02832 3.11781 3.11192 -0.02514 -3.04385 0.02562 0.04529 3.11477 -3.11459 0.02243 0.07928 -3.06689 1.53283 -1.61816 -1.66164 1.47055 1.54475 -0.50951 -2.63433 -1.56294 2.66599 0.54116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.004206 0.000746 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.197878e-08 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 R23 R24 R25 R26 1 2 3 4 4 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 12 17 18 18 18 19 13 14 15 16 26 16 17 19 10 17 20 11 19 21 13 14 13 15 14 15 16 18 22 23 24 25 2.1435 2.1391 2.1478 1.3909 0.9969 1.2481 1.257 1.2518 1.4216 1.4132 1.0236 1.4286 1.4005 1.0246 1.4252 1.4233 1.4199 1.422 1.4166 1.4135 1.5108 1.5234 1.1061 1.1003 1.1046 1.114 -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 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 A35 A36 A37 A38 A39 A40 16 10 10 17 11 11 19 8 8 13 9 9 13 14 14 15 1 1 10 2 2 10 3 3 11 4 4 5 6 6 8 17 17 17 22 22 23 7 7 9 4 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 18 18 18 18 18 18 19 19 19 26 17 20 20 19 21 21 13 14 14 13 15 15 15 16 16 10 11 11 10 12 12 11 12 12 5 12 12 8 18 18 22 23 24 23 24 24 9 25 25 109.793 124.0115 117.2127 117.2104 124.4326 117.6938 117.0158 120.3185 121.4316 118.2051 121.5034 120.2883 118.2082 119.3213 120.4693 120.1408 118.7786 119.4294 121.7667 120.0145 118.821 121.0353 118.9058 119.7582 121.3354 123.6856 110.9114 125.4007 122.4215 123.7277 113.8211 109.1375 108.8358 113.1226 108.0523 108.2336 109.3381 125.3824 123.6947 110.9224 -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 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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 26 26 17 17 20 20 10 10 20 20 19 19 21 21 11 11 21 21 8 8 14 14 8 8 13 13 9 9 15 15 9 9 13 13 15 15 16 16 14 14 16 16 14 14 15 15 6 6 6 8 8 4 4 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 16 16 10 10 10 10 17 17 17 17 11 11 11 11 19 19 19 19 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 5 12 13 14 13 14 6 18 6 18 13 15 13 15 7 25 7 25 1 11 1 11 2 12 2 12 1 10 1 10 3 12 3 12 2 10 2 10 3 11 3 11 4 5 4 5 22 23 24 22 23 0.9455 -179.5842 116.0994 -66.3781 -49.2021 128.3205 2.824 -179.0889 168.1258 -13.7872 -72.3774 107.5395 118.5687 -61.5144 3.8718 -176.3681 172.9934 -7.2466 3.2242 -178.6193 -174.3771 3.7794 -5.6839 178.4976 171.8893 -3.9291 -3.0811 178.7741 177.0004 -1.1444 -1.6282 178.6339 178.2913 -1.4465 -174.3948 1.4725 2.5976 178.465 -178.4469 1.2887 4.5506 -175.7138 87.8014 -92.7393 -95.2308 84.2285 88.6391 -29.0677 -150.8102 -89.4193 152.8739 -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|-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 0 0 0 0 592.8314100000002 AuxInfo=1/0/N:18,19,17,12,15,14,13,11,10,16,3,2,1,9,8,7,6,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.1,17.1,19.1/rA:26IIIOO1O1O1NNC3C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;;;s8;s9;;s1s10s11;s2s10s12;s3s11s12;s4s5s12;s6s8;s17;s7s9;s8;s9;s18;s18;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.105098 0.000000 6.104787 6.107511 0.000000 7.009322 3.672877 3.674697 0.000000 7.161723 3.687057 3.687180 2.272904 0.000000 4.135677 4.130103 7.245747 5.908176 6.835587 0.000000 4.146747 7.279329 4.146054 5.940910 6.863626 5.832359 0.000000 3.223640 3.222194 6.322376 5.494242 5.614646 2.355951 5.829991 0.000000 3.223484 6.322264 3.221812 5.495070 5.614303 5.802596 2.365185 4.844924 0.000000 3.075464 3.073933 4.919988 4.425173 4.543408 3.010909 4.834045 1.402388 3.697714 0.000000 3.075394 4.919719 3.073824 4.425541 4.543121 4.804947 3.034340 3.697591 1.402545 2.416080 0.000000 4.920511 3.075660 3.075509 2.341327 2.392410 4.803700 4.834222 3.697928 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.03737 0.96542 0.97385 0.79763 1.04801 0.66440 0.43303 0.81819 0.03913 0.02058 0.02785 1.03770 0.96773 0.99730 0.76627 1.06076 0.69212 0.39131 0.82402 0.02805 0.01775 0.02632 1.03779 0.96671 0.67790 1.08579 1.06153 0.27048 0.80583 0.82581 0.01158 0.03515 0.02527 1.13231 0.85942 0.95502 0.86585 1.21631 1.15114 1.10416 0.43550 0.34973 0.28172 1.13252 0.85915 0.97819 0.85379 1.05823 1.13326 1.19118 0.33427 0.30888 0.32579 1.13248 0.85920 0.97588 0.84297 1.32484 1.01126 1.06073 0.41950 0.35742 0.20171 1.13250 0.85920 0.97841 0.84254 1.07379 1.25204 1.06361 0.36691 0.41182 0.19833 1.15908 0.83112 0.81680 0.72801 0.94890 1.21813 0.97994 0.09652 0.53496 0.18419 1.15911 0.83110 0.82153 0.71122 1.14819 1.00718 0.98749 0.43046 0.18293 0.19266 1.17426 0.81396 0.76039 0.27239 0.84869 0.92603 0.84463 -0.00201 -0.56316 0.13424 1.17425 0.81397 0.75940 0.28899 0.91072 0.86138 0.84955 -0.44110 -0.12118 0.13759 1.17420 0.81384 0.76165 0.31703 0.91742 0.91403 0.83338 -0.43073 -0.19511 0.14450 1.17451 0.81370 0.74245 0.77446 0.90011 0.83750 0.80767 0.24645 0.12770 0.28741 1.17449 0.81370 0.73803 0.81002 0.90576 0.83175 0.81023 0.31231 0.11751 0.28644 1.17448 0.81371 0.73765 0.80667 0.80546 0.93148 0.81235 0.06264 0.36244 0.28933 1.17450 0.81377 0.80226 0.26874 0.79609 0.88359 0.81396 0.21866 0.18376 0.08986 1.17454 0.81415 0.79542 0.21543 0.89771 0.73207 0.85855 0.09566 0.14359 0.06052 1.17415 0.81426 0.72815 0.71281 0.88322 0.93198 0.94556 0.16210 0.19259 0.25670 1.17452 0.81426 0.79633 0.33692 0.78098 0.87960 0.86555 0.15207 0.15597 0.08831 0.49351 0.17029 0.49214 0.17354 0.51085 0.25003 0.50737 0.22251 0.50980 0.24563 0.51822 0.32312 0.47554 0.12727 0.4897 -0.5221 -5.9248 5.9679 -133.9496 -144.5756 -160.7376 -3.5466 -10.8453 -21.9232 12.4713 1.8454 -14.3167 -3.5466 -10.8453 -21.9232 27.8840 -10.8423 28.8243 14.0412 1.1340 -11.4420 1.8763 -10.8646 13.0746 41.8761 -4826.6250 -4040.6225 -698.8518 -0.6752 -60.4896 11.8177 -166.6283 40.0289 77.1679 -1497.7750 -1055.1626 -868.7569 -81.5887 -19.9222 33.3709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 592.8314100000002 AuxInfo=1/0/N:18,19,17,12,15,14,13,11,10,16,3,2,1,9,8,7,6,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.1,17.1,19.1/rA:26IIIOO1O1O1NNC3C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;;;s8;s9;;s1s10s11;s2s10s12;s3s11s12;s4s5s12;s6s8;s17;s7s9;s8;s9;s18;s18;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.150247 0.000000 6.157540 6.140577 0.000000 7.163517 3.693444 3.772752 0.000000 7.216769 3.740244 3.701398 2.327671 0.000000 4.856941 3.430327 7.061130 5.300950 6.323286 0.000000 3.586194 7.245982 4.618900 6.384838 7.145353 5.862769 0.000000 3.242046 3.300498 6.410937 5.592004 5.775532 2.341372 5.404318 0.000000 3.285350 6.407303 3.246058 5.672742 5.667057 6.133549 2.357733 4.954213 0.000000 3.093072 3.105973 4.989816 4.515039 4.664228 2.885220 4.536617 1.421593 3.796070 0.000000 3.098636 4.980331 3.096407 4.572164 4.604797 4.940216 2.938328 3.778790 1.428607 2.485547 0.000000 4.970286 3.082826 3.102373 2.391073 2.454509 4.396284 4.942051 3.777409 3.773315 2.472088 2.471977 0.000000 2.143494 4.432057 4.428243 5.045089 5.131957 3.930249 3.382416 2.469327 2.485350 1.425182 1.419894 2.828753 0.000000 4.425901 2.139074 4.435720 3.238179 3.370320 3.242260 5.207211 2.481288 4.275412 1.423254 2.846919 1.416568 2.444208 0.000000 4.429528 4.414492 2.147798 3.294557 3.308070 5.104539 3.887026 4.264225 2.472282 2.842754 1.422004 1.413500 2.438637 2.442488 0.000000 6.477555 3.265107 3.288210 1.390946 1.248059 5.324057 6.181452 5.022607 5.004505 3.855271 3.850256 1.510769 4.338103 2.541552 2.534750 0.000000 4.188178 3.493045 7.280724 5.905563 6.502247 1.257034 5.972433 1.413175 5.980303 2.503088 4.811313 4.552608 3.570365 3.230269 5.184833 5.636465 0.000000 4.881476 4.517936 8.736862 7.343447 7.810092 2.455102 7.149955 2.461070 7.209393 3.819408 6.127525 5.987047 4.783990 4.614548 6.613239 7.037772 1.523419 0.000000 3.551314 7.333354 4.022079 6.413309 6.788480 6.468998 1.251842 5.612001 1.400518 4.599747 2.502999 4.772018 3.275583 5.205853 3.510991 5.989207 6.431735 7.620544 0.000000 2.956285 4.030053 6.947139 6.464345 6.392365 3.220870 5.751144 1.023587 5.166492 2.097499 4.146517 4.480350 2.772399 3.255932 4.820070 5.759350 2.089892 2.557190 5.850526 0.000000 3.928838 6.907805 3.163833 6.071082 5.730277 7.000520 3.230525 5.648603 1.024582 4.470077 2.109788 4.188776 3.216252 4.829516 2.853576 5.268390 6.780624 7.978579 2.077216 5.772869 0.000000 5.718493 4.256514 9.166305 7.465303 7.785451 2.968169 8.043606 2.961692 7.898702 4.283814 6.722245 6.246385 5.420914 4.834584 7.048788 7.131560 2.156158 1.106072 8.440800 3.039944 8.606154 0.000000 5.466278 5.253464 9.362948 7.854489 8.574762 2.629302 7.437092 3.339415 7.813451 4.596215 6.787505 6.688239 5.480014 5.367354 7.286122 7.714457 2.147969 1.100284 8.060331 3.527503 8.653144 1.785575 0.000000 4.425190 5.187970 8.977084 7.996686 8.264469 3.321034 7.136031 2.616394 7.116690 4.016600 6.165172 6.376564 4.756426 5.033126 6.839472 7.546723 2.205141 1.104616 7.522899 2.279625 7.833935 1.791130 1.798816 0.000000 4.270823 8.357008 4.467032 7.295803 7.537083 7.571241 2.086986 6.624353 2.077698 5.625446 3.422046 5.697236 4.256957 6.219366 4.356330 6.835658 7.492483 8.631945 1.114029 6.776910 2.270692 9.461193 9.077355 8.461506 0.000000 8.131564 4.219358 4.300273 0.996864 2.422864 6.126566 7.307844 6.473643 6.539747 5.438882 5.486400 3.265187 6.001811 4.104515 4.150339 1.966602 6.752988 8.146971 7.299174 7.335255 6.857677 8.181322 8.654276 8.836848 8.133152 0.000000 0.1432036 0.1346622 0.0740920 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 201 201 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7875 NPrTT= 39435 LenC2= 7154 LenP2D= 23416. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 2.98D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 201 201 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -828.578352628440 -827.779669845377 0.798682783063 -828.482683376381 -0.703013531004 -828.860181279783 -0.377497903402 -828.921125339255 -0.060944059472 -828.939678682853 -0.018553343598 -828.944442858688 -0.004764175836 -828.945331446841 -0.000888588153 -828.945503543479 -0.000172096638 -828.945534445756 -0.000030902277 -828.945540429650 -0.000005983894 -828.945541299593 -0.000000869943 -828.945541535083 -0.000000235490 -828.945541573359 -0.000000038277 -828.945541574803 -0.000000001444 -828.945541574971 -0.000000000167 -828.945541574971 0.000000000000 -828.945541574974 -0.000000000004 -828.945541575 18 8.025137672547e+02 -4.523204836478e+03 1.592369576994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=236387555. IVT= 150047 IEndB= 150047 NGot= 4160749568 MDV= 3928861366 LenX= 3928861366 LenY= 3928818076 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.92658276e-01 -2.05424320e-01 -2.33099206e+00 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 53 53 53 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.000743990 0.001125279 -0.000626806 0.002480771 -0.001715746 0.000027091 -0.003229524 0.000855105 0.000051973 0.005469465 0.009295788 0.025088500 -0.011683806 -0.019190624 -0.025820696 -0.023912083 0.005574951 0.039703190 0.013043582 -0.012288999 0.039759516 0.007649387 -0.000180128 -0.008638968 -0.006085687 0.008666964 -0.007349947 0.014719819 0.000684982 0.006925178 -0.004504463 0.010226102 0.004974163 0.000707728 0.001240221 0.003284169 0.004601712 0.008332579 -0.001557429 -0.000432977 -0.010184013 0.001740667 -0.009308916 -0.004639148 0.001565105 -0.003652475 -0.006091903 0.002810730 0.020038078 -0.005667064 -0.026435597 0.005850495 -0.001968502 -0.003085681 -0.013173750 0.014941257 -0.030836036 0.006827796 -0.001882039 -0.003059168 -0.004030331 0.006256829 -0.004084225 0.003129715 -0.005213217 -0.005755014 0.001294087 0.000923709 0.002985099 0.004296353 0.005143504 -0.005874585 -0.004307938 0.006251631 -0.006614349 -0.006531026 -0.010497518 0.000823119 0.039759516 0.011430935 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -828.963354424719 -828.963367239095 -0.000012814376 -828.963366221567 0.000001017528 -828.963367349126 -0.000001127559 -828.963367356969 -0.000000007843 -828.963367360718 -0.000000003749 -828.963367360956 -0.000000000238 -828.963367360983 -0.000000000026 -828.963367360976 0.000000000006 -828.963367361 9 8.014342440000e+02 -4.497263587651e+03 1.580195780441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=236387555. IVT= 150047 IEndB= 150047 NGot= 4160749568 MDV= 3928861366 LenX= 3928861366 LenY= 3928818076 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= 21528 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.829448 -18.789929 -18.758998 -18.749298 -14.061271 -14.054364 -10.065215 -10.021293 -10.017851 -9.999898 -9.998834 -9.995092 -9.993645 -9.992949 -9.972856 -9.914051 -1.038480 -0.970335 -0.966221 -0.958981 -0.892102 -0.880001 -0.822347 -0.753078 -0.739282 -0.691512 -0.678407 -0.664674 -0.658257 -0.618696 -0.601239 -0.584381 -0.557801 -0.544954 -0.532868 -0.497332 -0.489903 -0.467092 -0.447018 -0.434640 -0.430136 -0.415477 -0.411501 -0.401256 -0.386506 -0.373290 -0.372427 -0.366375 -0.361337 -0.355397 -0.350658 -0.346086 -0.336202 -0.309027 -0.307397 -0.293153 -0.269596 -0.264991 -0.258971 -0.254296 -0.250963 -0.249268 -0.242393 -0.231501 -0.229034 -0.223238 -0.216057 -0.117133 -0.090670 -0.089514 -0.083117 -0.076932 -0.069399 -0.047167 -0.037551 0.001117 0.002105 0.019853 0.028381 0.038332 0.039885 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80.073053 80.073328 105.853380 105.842940 105.846721 105.843135 8.014342440000D+02 PT7130S Wed May 3 02:36:38 2017 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 23 24 25 26 I I I O O O O N N C C C C C C C C C C H H H H H H H 0.174532 0.190676 0.196177 -0.351160 -0.175266 -0.185997 -0.179144 -0.497657 -0.471869 0.790589 0.766426 0.749784 -0.711954 -0.800243 -0.796211 -0.045176 0.212363 -0.801519 -0.044513 0.336191 0.334323 0.239118 0.270114 0.244569 0.158659 0.397187 0.00000 -14.05436 -10.06521 -10.02129 -10.01785 -9.99990 -9.99883 -9.99509 -9.99364 -9.99295 -9.97286 -9.91405 -1.03848 -0.97033 -0.96622 -0.95898 -0.89210 -0.88000 -0.82235 -0.75308 -0.73928 -0.69151 -0.67841 -0.66467 -0.65826 -0.61870 -0.60124 -0.58438 -0.55780 -0.54495 -0.53287 -0.49733 -0.48990 -0.46709 -0.44702 -0.43464 -0.43014 -0.41548 -0.41150 -0.40126 -0.38651 -0.37329 -0.37243 -0.36638 -0.36134 -0.35540 -0.35066 -0.34609 -0.33620 -0.30903 -0.30740 -0.29315 -0.26960 -0.26499 -0.25897 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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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82945 -18.78993 -18.75900 -18.74930 -14.06127 -14.05436 -10.06521 -10.02129 -10.01785 -9.99990 -9.99883 -9.99509 -9.99364 -9.99295 -9.97286 -9.91405 -1.03848 -0.97033 -0.96622 -0.95898 -0.89210 -0.88000 -0.82235 -0.75308 -0.73928 -0.69151 -0.67841 -0.66467 -0.65826 -0.61870 -0.60124 -0.58438 -0.55780 -0.54495 -0.53287 -0.49733 -0.48990 -0.46709 -0.44702 -0.43464 -0.43014 -0.41548 -0.41150 -0.40126 -0.38651 -0.37329 -0.37243 -0.36638 -0.36134 -0.35540 -0.35066 -0.34609 -0.33620 -0.30903 -0.30740 -0.29315 -0.26960 -0.26499 -0.25897 -0.25430 -0.25096 -0.24927 -0.24239 -0.23150 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5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.03797 0.96731 0.98340 0.80432 1.03223 0.68955 0.44739 0.79615 0.03375 0.01703 0.02711 1.03837 0.96883 0.99620 0.75991 1.06618 0.69312 0.38893 0.82849 0.02828 0.01704 0.02792 1.03797 0.96609 0.68699 1.08160 1.05494 0.28670 0.81437 0.82687 0.01050 0.03414 0.02416 1.13239 0.85934 0.95909 0.88465 1.22253 1.12902 1.08707 0.45178 0.34144 0.29340 1.13257 0.85910 0.98132 0.86112 1.04538 1.14218 1.17581 0.32993 0.32488 0.32590 1.13254 0.85915 0.97733 0.85983 1.29959 1.01680 1.05749 0.40814 0.35698 0.23606 1.13256 0.85916 0.97971 0.85923 1.07029 1.25419 1.04248 0.32133 0.42639 0.25660 1.15916 0.83109 0.82081 0.75159 0.94166 1.16809 1.00768 0.11892 0.48815 0.21484 1.15917 0.83110 0.82302 0.73315 1.08128 0.99045 1.04429 0.36556 0.16830 0.27815 1.17433 0.81404 0.75906 0.29762 0.83382 0.90873 0.83865 -0.04321 -0.54618 0.13730 1.17432 0.81405 0.75707 0.31576 0.89085 0.84716 0.84641 -0.39735 -0.14459 0.11612 1.17429 0.81391 0.75832 0.36628 0.89979 0.89336 0.82864 -0.40738 -0.17172 0.14909 1.17455 0.81377 0.73965 0.79030 0.89010 0.81301 0.81563 0.28256 0.13171 0.28838 1.17452 0.81376 0.73618 0.80828 0.88662 0.82144 0.81499 0.29094 0.10493 0.28857 1.17452 0.81377 0.73672 0.80323 0.78665 0.92031 0.81749 0.09388 0.32908 0.29679 1.17461 0.81381 0.80014 0.31296 0.77773 0.86633 0.79975 0.21645 0.18057 0.08415 1.17462 0.81414 0.79642 0.25199 0.89647 0.73173 0.82640 0.07753 0.14152 0.06661 1.17418 0.81431 0.72609 0.72000 0.86730 0.93078 0.94229 0.15163 0.20989 0.23488 1.17458 0.81427 0.79775 0.36921 0.82255 0.86205 0.81000 0.13236 0.14636 0.10546 0.48853 0.19548 0.48793 0.18482 0.50251 0.23858 0.50390 0.22965 0.50886 0.26968 0.51030 0.31770 0.47046 0.13583 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 23 24 25 26 I I I O O O O N N C C C C C C C C C C H H H H H H H 0.163785 0.186729 0.175670 -0.360723 -0.178203 -0.203900 -0.201933 -0.501986 -0.474457 0.825826 0.780192 0.695428 -0.739662 -0.740222 -0.772443 -0.026503 0.222573 -0.771354 -0.034580 0.315988 0.327251 0.258906 0.266450 0.221463 0.171997 0.393708 0.00000 1.98933767e-02 2.46075102e-01 -1.95736167e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0506 0.6255 -4.9751 5.0145 -125.7204 -146.9846 -160.7934 -4.1705 -11.1390 -18.6154 18.7791 -2.4851 -16.2940 -4.1705 -11.1390 -18.6154 49.2836 -27.1350 63.3014 -1.0836 31.7138 5.1228 0.3777 0.3066 18.2136 40.8674 -4643.9201 -4253.9498 -755.1432 5.2461 -7.2332 4.1928 -102.5853 74.0276 173.4019 -1481.9893 -1025.4189 -904.0838 -24.5380 -46.7607 60.1483 0 -828.9633674 6.563E-9 9.188E-6 13.9617798,-1.8476177,-12.1141621,-3.1006945,-8.2815981,-13.8400609 C01 [X(C10H7I3N2O4)] 0.0198934 0.2460751 -1.9573617 @ -0.000007467 0.000008752 0.000004478 0.000006033 0.000011894 -0.000002158 -0.000001961 -0.000014450 -0.000009918 0.000004160 -0.000007341 0.000000638 0.000009569 -0.000009832 -0.000011957 0.000005738 0.000004098 -0.000005859 -0.000006259 -0.000006928 0.000009387 -0.000002825 -0.000011774 -0.000003104 -0.000000832 0.000000240 0.000005103 -0.000003124 0.000009381 0.000002932 0.000005843 0.000009009 -0.000005709 0.000002328 0.000003573 -0.000007099 -0.000004508 0.000003384 0.000004701 0.000011238 -0.000012267 -0.000000489 -0.000002496 -0.000016774 -0.000002775 0.000003483 -0.000004512 -0.000018740 -0.000012419 0.000009040 0.000022365 0.000002645 -0.000011593 -0.000006499 -0.000015520 -0.000006884 -0.000009095 0.000006257 0.000008646 0.000007079 -0.000004755 -0.000004725 -0.000003509 0.000005832 0.000022186 0.000012889 0.000002740 0.000017043 0.000017767 0.000004411 0.000017891 0.000011491 -0.000012440 -0.000005853 -0.000001284 0.000004332 -0.000012204 -0.000010633 592.8314100000002 AuxInfo=1/0/N:18,19,17,12,15,14,13,11,10,16,3,2,1,9,8,7,6,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.1,17.1,19.1/rA:26IIIOO1O1O1NNC3C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;;;s8;s9;;s1s10s11;s2s10s12;s3s11s12;s4s5s12;s6s8;s17;s7s9;s8;s9;s18;s18;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000029754 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H7I3N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 592.8314100000002 0 1 AuxInfo=1/0/N:18,19,17,12,15,14,13,11,10,16,3,2,1,9,8,7,6,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.1,17.1,19.1/rA:26IIIOO1O1O1NNC3C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;;;s8;s9;;s1s10s11;s2s10s12;s3s11s12;s4s5s12;s6s8;s17;s7s9;s8;s9;s18;s18;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-676.inp" -scrdir="/scratch/" chk=000029754-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 000029754 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 26 127 127 127 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 5 5 5 0 0 0 0 2 2 0 0 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 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| 0.000277 0.000085 0.139673 0.033237 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.766647e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1286.6701795662 207 469 207 67 67 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 26 26 26 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 0 0 0 0 592.8314100000002 AuxInfo=1/0/N:18,19,17,12,15,14,13,11,10,16,3,2,1,9,8,7,6,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.1,17.1,19.1/rA:26IIIOO1O1O1NNC3C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;;;s8;s9;;s1s10s11;s2s10s12;s3s11s12;s4s5s12;s6s8;s17;s7s9;s8;s9;s18;s18;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.150247 0.000000 6.157540 6.140578 0.000000 7.163517 3.693444 3.772753 0.000000 7.216769 3.740244 3.701398 2.327671 0.000000 4.856940 3.430327 7.061131 5.300950 6.323286 0.000000 3.586194 7.245983 4.618899 6.384838 7.145354 5.862769 0.000000 3.242046 3.300498 6.410937 5.592004 5.775532 2.341371 5.404319 0.000000 3.285350 6.407304 3.246058 5.672742 5.667057 6.133550 2.357732 4.954213 0.000000 3.093072 3.105973 4.989816 4.515039 4.664228 2.885220 4.536617 1.421593 3.796070 0.000000 3.098636 4.980331 3.096407 4.572163 4.604797 4.940215 2.938328 3.778789 1.428608 2.485547 0.000000 4.970287 3.082826 3.102373 2.391073 2.454509 4.396285 4.942051 3.777409 3.773315 2.472089 2.471977 0.000000 2.143494 4.432057 4.428243 5.045089 5.131957 3.930249 3.382417 2.469327 2.485351 1.425182 1.419894 2.828754 0.000000 4.425901 2.139075 4.435720 3.238179 3.370320 3.242260 5.207211 2.481288 4.275412 1.423254 2.846918 1.416568 2.444208 0.000000 4.429528 4.414493 2.147798 3.294557 3.308070 5.104539 3.887026 4.264226 2.472282 2.842755 1.422004 1.413500 2.438638 2.442488 0.000000 6.477555 3.265108 3.288210 1.390946 1.248059 5.324058 6.181452 5.022607 5.004505 3.855271 3.850256 1.510769 4.338104 2.541552 2.534750 0.000000 4.188178 3.493045 7.280725 5.905563 6.502248 1.257034 5.972433 1.413175 5.980304 2.503089 4.811312 4.552609 3.570365 3.230269 5.184834 5.636466 0.000000 4.881476 4.517935 8.736862 7.343446 7.810092 2.455101 7.149955 2.461070 7.209393 3.819408 6.127525 5.987048 4.783990 4.614548 6.613240 7.037772 1.523419 0.000000 3.551314 7.333354 4.022079 6.413309 6.788480 6.468997 1.251842 5.612001 1.400517 4.599747 2.502999 4.772018 3.275583 5.205853 3.510991 5.989207 6.431735 7.620544 0.000000 2.956285 4.030053 6.947140 6.464345 6.392365 3.220869 5.751145 1.023587 5.166492 2.097499 4.146517 4.480350 2.772399 3.255932 4.820071 5.759350 2.089892 2.557190 5.850526 0.000000 3.928838 6.907805 3.163833 6.071081 5.730277 7.000519 3.230525 5.648602 1.024582 4.470077 2.109788 4.188775 3.216252 4.829516 2.853575 5.268389 6.780624 7.978579 2.077216 5.772870 0.000000 5.718493 4.256514 9.166305 7.465303 7.785451 2.968168 8.043607 2.961692 7.898702 4.283814 6.722245 6.246385 5.420914 4.834584 7.048788 7.131561 2.156158 1.106072 8.440800 3.039944 8.606154 0.000000 5.466278 5.253464 9.362948 7.854489 8.574763 2.629302 7.437093 3.339415 7.813451 4.596216 6.787505 6.688239 5.480015 5.367354 7.286123 7.714457 2.147969 1.100284 8.060331 3.527503 8.653144 1.785574 0.000000 4.425190 5.187970 8.977084 7.996686 8.264470 3.321034 7.136032 2.616395 7.116690 4.016601 6.165172 6.376565 4.756426 5.033127 6.839473 7.546723 2.205141 1.104617 7.522899 2.279625 7.833936 1.791130 1.798815 0.000000 4.270823 8.357008 4.467031 7.295803 7.537083 7.571241 2.086987 6.624353 2.077697 5.625446 3.422046 5.697235 4.256958 6.219366 4.356330 6.835658 7.492483 8.631945 1.114029 6.776910 2.270691 9.461194 9.077355 8.461507 0.000000 8.131564 4.219358 4.300273 0.996864 2.422865 6.126566 7.307844 6.473643 6.539748 5.438882 5.486400 3.265187 6.001811 4.104515 4.150339 1.966602 6.752988 8.146971 7.299174 7.335255 6.857676 8.181322 8.654276 8.836848 8.133152 0.000000 C10H7I3N2O4 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 0 0 0 0 592.8314100000002 AuxInfo=1/0/N:18,19,17,12,15,14,13,11,10,16,3,2,1,9,8,7,6,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.1,17.1,19.1/rA:26IIIOO1O1O1NNC3C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;;;s8;s9;;s1s10s11;s2s10s12;s3s11s12;s4s5s12;s6s8;s17;s7s9;s8;s9;s18;s18;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1432036 0.1346622 0.0740920 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= 7875 NPrTT= 39435 LenC2= 7154 LenP2D= 23416. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 2.98D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 201 201 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -828.597329730603 -827.355544197286 1.241785533317 -828.258815085112 -0.903270887826 -828.892097765095 -0.633282679983 -828.934517690948 -0.042419925853 -828.954623114986 -0.020105424038 -828.961804515974 -0.007181400989 -828.963220837609 -0.001416321634 -828.963386428852 -0.000165591243 -828.963429840339 -0.000043411487 -828.963432870456 -0.000003030117 -828.963433392077 -0.000000521621 -828.963433464769 -0.000000072692 -828.963433486032 -0.000000021264 -828.963433488826 -0.000000002794 -828.963433488893 -0.000000000066 -828.963433488890 0.000000000002 -828.963433488930 -0.000000000039 -828.963433489 18 8.014337419051e+02 -4.497261036277e+03 1.580193681317e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=236387473. IVT= 149965 IEndB= 149965 NGot= 939524096 MDV= 707635976 LenX= 707635976 LenY= 707592686 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523625 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=236245636. 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.16D-14 1.23D-09 XBig12= 5.24D+02 8.73D+00. AX will form 81 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.16D-14 1.23D-09 XBig12= 1.31D+02 1.96D+00. 78 vectors produced by pass 2 Test12= 1.16D-14 1.23D-09 XBig12= 9.25D-01 1.18D-01. 78 vectors produced by pass 3 Test12= 1.16D-14 1.23D-09 XBig12= 1.54D-03 3.15D-03. 74 vectors produced by pass 4 Test12= 1.16D-14 1.23D-09 XBig12= 5.57D-07 6.13D-05. 23 vectors produced by pass 5 Test12= 1.16D-14 1.23D-09 XBig12= 9.57D-11 8.72D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.23D-09 XBig12= 2.46D-14 2.90D-08. 2 vectors produced by pass 7 Test12= 1.16D-14 1.23D-09 XBig12= 1.17D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 417 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.684 -1.949 261.176 0.219 -0.891 114.091 472.094 -1.655 463.238 9.035 -3.682 244.803 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2035.900S Wed May 3 02:45:23 2017 -18.82946 -18.78993 -18.75901 -18.74932 -14.06129 -14.05438 -10.06522 -10.02131 -10.01787 -9.99992 -9.99885 -9.99512 -9.99367 -9.99296 -9.97287 -9.91405 -1.03849 -0.97035 -0.96623 -0.95899 -0.89212 -0.88002 -0.82236 -0.75310 -0.73930 -0.69152 -0.67844 -0.66470 -0.65827 -0.61871 -0.60126 -0.58440 -0.55782 -0.54497 -0.53288 -0.49735 -0.48992 -0.46711 -0.44703 -0.43465 -0.43015 -0.41550 -0.41151 -0.40127 -0.38652 -0.37331 -0.37244 -0.36639 -0.36136 -0.35541 -0.35068 -0.34610 -0.33621 -0.30904 -0.30742 -0.29316 -0.26961 -0.26503 -0.25899 -0.25430 -0.25100 -0.24929 -0.24243 -0.23152 -0.22905 -0.22325 -0.21607 -0.11716 -0.09068 -0.08953 -0.08313 -0.07697 -0.06941 -0.04718 -0.03756 0.00111 0.00212 0.01985 0.02837 0.03836 0.03986 0.04214 0.04610 0.05292 0.05761 0.06345 0.08739 0.09150 0.10974 0.11224 0.12493 0.13290 0.14279 0.14706 0.15953 0.17664 0.18391 0.19132 0.20753 0.20947 0.21981 0.23303 0.23862 0.24788 0.25032 0.25625 0.26937 0.27493 0.27889 0.28401 0.29773 0.30481 0.31112 0.32756 0.34306 0.34891 0.35611 0.36666 0.37043 0.37610 0.37672 0.38959 0.40606 0.41404 0.41877 0.42477 0.43680 0.44918 0.46102 0.47206 0.48207 0.49487 0.49704 0.51458 0.52165 0.52751 0.53864 0.55976 0.56758 0.59829 0.60271 0.61643 0.61872 0.62418 0.64250 0.65911 0.66867 0.69454 0.70777 0.73853 0.75841 0.75949 0.77973 0.78628 0.79570 0.80979 0.82039 0.82541 0.83546 0.83614 0.85567 0.86882 0.87248 0.91161 0.91612 0.93027 0.94641 0.96454 1.01447 1.03997 1.04487 1.05594 1.06968 1.07615 1.08665 1.10913 1.11633 1.21484 1.22727 1.29254 1.30596 1.35090 1.43183 1.48884 1.58228 1.63030 1.63612 1.67994 12.68563 13.83960 14.04940 22.23350 22.39837 22.40304 22.47579 22.52162 22.54091 22.59845 22.63847 22.65419 22.79775 31.46716 31.50335 41.43035 41.49924 41.50474 41.54425 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 23 24 25 26 I I I O O O O N N C C C C C C C C C C H H H H H H H 0.163324 0.186622 0.175914 -0.360725 -0.178188 -0.203882 -0.201841 -0.502039 -0.474396 0.825858 0.779927 0.695521 -0.738835 -0.740190 -0.772830 -0.026571 0.222555 -0.771370 -0.034692 0.316044 0.327252 0.258919 0.266462 0.221481 0.171955 0.393724 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 18 19 I I I O O O O N N C C C C C C C C C C 0.163324 0.186622 0.175914 0.032999 -0.178188 -0.203882 -0.201841 -0.185994 -0.147143 0.825858 0.779927 0.695521 -0.738835 -0.740190 -0.772830 -0.026571 0.222555 -0.024508 0.137263 0.00000 1.13167027e-01 5.13601537e-01 -1.90103794e+00 2.77684101e+02 -1.94890792e+00 2.61176291e+02 2.18629569e-01 -8.91230086e-01 1.14090814e+02 -5.3681 -2.1146 -0.0002 0.0002 0.0003 0.9130 28.0204 34.3660 43.5501 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 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|A|A|A|A|A|A|A|A|A|A|A|A 27.9386 34.3377 43.5328 47.9507 52.3373 52.7335 67.5242 75.0781 88.2411 96.7565 104.8382 125.6932 127.2900 158.7101 164.3147 188.5891 212.9522 225.6636 273.2869 293.6317 332.0496 350.4008 366.4733 417.8192 460.1031 513.0327 531.1449 535.4284 552.4169 569.1424 604.3698 611.4335 620.3200 628.7824 653.1478 718.4043 731.4880 774.8919 849.5766 898.8424 913.3572 965.4696 975.0455 1007.8699 1029.9794 1036.4341 1063.7325 1137.5465 1218.3804 1251.0000 1304.1336 1338.1881 1352.9915 1363.5509 1381.1912 1383.8146 1437.5800 1444.1596 1458.0890 1468.7759 1529.4131 1534.5946 1647.0798 1649.8003 1657.1469 2941.1980 2990.5089 3077.9823 3127.7297 3501.4654 3503.8575 3510.7461 7.8882 9.2096 8.5442 10.3625 5.7006 6.2141 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