Gaussian 09 GINC-KIMIK2063 CBGUSER 000267881 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 469.9602399999998 0 1 AuxInfo=1/0/N:19,15,13,7,14,9,17,11,10,8,18,12,16,2,1,5,6,3,4/E:(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:27IIO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s4;;s7;s7;s8;s9s10;s1s8;s9;s10;s11;s5s12;s6s13;s2s14s16;s15s17;s7;s7;s13;s14;s15;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3561.inp" -scrdir="/scratch/" chk=000267881.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000267881 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 27 127 127 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 126.9004000 126.9004000 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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 R27 R28 R29 1 2 3 4 5 5 5 6 7 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 17 19 12 18 6 6 16 26 27 17 8 9 20 21 10 12 11 13 11 14 15 16 17 22 18 23 19 24 18 19 25 2.0978 2.102 1.2217 1.2214 1.3741 1.0126 1.0131 1.4753 1.5102 1.5086 1.1108 1.1108 1.4319 1.3784 1.4359 1.3788 1.46 1.391 1.3904 1.4316 1.4141 1.0937 1.3919 1.0942 1.4013 1.0883 1.4242 1.4009 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 A44 A45 A46 A47 A48 16 16 26 3 3 4 8 8 8 9 9 20 7 7 10 7 7 11 8 8 11 9 9 10 1 1 8 9 9 17 10 10 18 11 11 19 5 5 12 6 6 13 2 2 14 15 15 17 5 5 5 6 6 6 7 7 7 7 7 7 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 19 19 19 26 27 27 4 17 17 9 20 21 20 21 21 10 12 12 11 13 13 11 14 14 10 15 15 8 16 16 17 22 22 18 23 23 19 24 24 12 18 18 13 19 19 14 16 16 17 25 25 121.1884 121.1026 117.709 124.4664 117.7377 117.7959 103.2145 111.8065 111.8059 112.1831 112.1817 105.8234 109.9296 129.2499 120.8205 110.0222 129.1003 120.8775 108.6015 120.363 131.0355 108.2323 120.7351 131.0326 118.2314 122.2254 119.5431 117.5757 122.4849 119.9394 118.9952 120.0383 120.9665 118.6591 121.0563 120.2847 120.6257 120.954 118.4204 118.677 119.2557 122.0673 116.1076 122.0347 121.8577 120.0853 120.405 119.5097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 26 26 27 27 3 3 4 4 9 9 20 20 21 21 8 8 20 20 21 21 7 7 12 12 7 7 10 10 7 7 13 13 7 7 11 11 8 8 14 14 8 8 11 11 9 9 10 10 1 1 8 8 9 9 22 22 10 10 23 23 11 11 24 24 5 5 12 12 6 6 13 13 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 12 18 12 18 13 19 13 19 10 12 10 12 10 12 11 13 11 13 11 13 11 14 11 14 1 16 1 16 10 15 10 15 17 22 17 22 9 15 9 15 18 23 18 23 19 24 19 24 5 18 5 18 6 19 6 19 2 16 2 16 17 25 17 25 2 14 2 14 15 25 15 25 -0.0005 179.9997 -179.9992 0.0011 -179.9875 0.0114 0.0119 -179.9892 -0.0007 179.9988 -120.7765 59.2231 120.773 -59.2275 0.0012 -179.9998 120.5202 -59.4808 -120.5163 59.4827 0.0 -179.9994 -179.9996 0.001 0.0041 -179.9983 -179.9964 0.0011 -0.0013 179.9969 179.9996 -0.0022 -179.9987 0.0011 0.0002 180.0 0.0008 -179.9971 -179.9999 0.0022 -0.0024 179.9956 179.9984 -0.0037 0.0019 -179.9981 179.9996 -0.0004 -0.0042 179.9956 179.9984 -0.0019 -179.999 0.0021 0.0012 -179.9978 -179.9978 0.0016 0.0043 -179.9963 0.0003 179.9995 -179.9997 -0.0005 -0.0003 -179.9997 179.9999 0.0005 179.9987 -0.0005 -0.0023 179.9984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 162 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 27 27 27 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= 8256 NPrTT= 42009 LenC2= 7403 LenP2D= 24767. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 208 RedAO= T EigKep= 1.77D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00695 0.00911 0.01347 0.01512 0.01571 0.01637 0.01713 0.01765 0.01814 0.01926 0.01971 0.02021 0.02035 0.02035 0.02063 0.02074 0.02144 0.02152 0.02168 0.02189 0.02202 0.04878 0.07109 0.08532 0.09321 0.09678 0.11792 0.14015 0.15324 0.15949 0.16000 0.16002 0.16007 0.16046 0.18361 0.22131 0.22888 0.23643 0.23941 0.24553 0.24915 0.25000 0.25000 0.25000 0.25000 0.25191 0.25367 0.26226 0.29826 0.30575 0.30796 0.32499 0.32511 0.34076 0.34359 0.34430 0.34824 0.35932 0.36042 0.37387 0.38878 0.39927 0.41437 0.42147 0.43876 0.44906 0.45176 0.45487 0.45613 0.46575 0.47666 0.48900 0.50343 0.58576 0.94687 RFO step: Lambda=-1.09557248D-06. 1 2 0.00038318 0.00000010 0.00000122 0.00000122 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 R27 R28 R29 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 A41 A42 A43 A44 A45 A46 A47 A48 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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 4.07877 4.08141 2.44625 2.44742 2.60463 1.92481 1.92496 2.79011 2.87356 2.87737 2.09288 2.09288 2.70462 2.63889 2.70798 2.64218 2.76953 2.66782 2.67509 2.71812 2.67993 2.06576 2.65190 2.06618 2.65981 2.06875 2.72029 2.67670 2.06527 2.10160 2.09838 2.08321 2.15786 2.06418 2.06115 1.79505 1.94900 1.94900 1.95953 1.95953 1.85448 1.91916 2.26934 2.09468 1.91967 2.25377 2.10974 1.89786 2.09939 2.28593 1.89302 2.10382 2.28634 2.07568 2.08547 2.12204 2.05189 2.14770 2.08360 2.07507 2.11072 2.09739 2.07860 2.11241 2.09218 2.12669 2.12491 2.03158 2.07056 2.07327 2.13935 2.05968 2.07990 2.14361 2.08297 2.12678 2.07343 0.00001 -3.14159 3.14159 0.00000 -3.14151 0.00010 -0.00013 3.14148 0.00000 -3.14159 -2.10475 1.03685 2.10475 -1.03684 0.00000 3.14159 2.09751 -1.04409 -2.09751 1.04408 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14159 3.14158 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00001 -3.14158 0.00000 0.00002 -3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 3.14159 0.00000 3.14158 -0.00001 0.00000 -3.14159 0.00001 -0.00003 -0.00005 -0.00001 0.00014 0.00004 0.00003 -0.00037 0.00001 0.00000 0.00001 0.00001 0.00009 0.00012 0.00011 -0.00011 -0.00003 0.00006 0.00010 0.00017 0.00013 0.00007 0.00014 0.00003 -0.00004 0.00002 -0.00014 0.00007 0.00005 0.00006 0.00002 -0.00008 0.00024 -0.00010 -0.00014 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00005 0.00003 0.00009 -0.00012 0.00010 -0.00005 -0.00005 0.00005 -0.00005 0.00000 0.00000 0.00002 -0.00003 0.00005 -0.00020 0.00015 0.00004 0.00010 -0.00013 0.00010 -0.00001 -0.00008 0.00008 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00011 -0.00006 0.00006 0.00007 -0.00007 -0.00001 -0.00002 -0.00051 -0.00002 -0.00003 0.00001 0.00001 0.00004 -0.00005 -0.00002 -0.00007 -0.00005 -0.00002 -0.00005 -0.00005 0.00010 -0.00002 -0.00004 0.00000 -0.00008 -0.00002 0.00002 0.00011 0.00000 -0.00001 0.00004 -0.00003 -0.00027 0.00015 0.00014 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00001 0.00009 -0.00004 -0.00005 0.00001 -0.00005 0.00005 -0.00002 -0.00007 0.00009 -0.00003 0.00003 0.00000 0.00013 0.00008 -0.00020 -0.00008 0.00007 0.00000 0.00013 0.00000 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00018 0.00018 0.00019 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00014 0.00014 -0.00014 -0.00013 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 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00021 -0.00052 -0.00005 0.00001 0.00020 0.00007 0.00005 -0.00174 -0.00003 -0.00007 0.00004 0.00004 0.00028 0.00014 0.00027 -0.00036 -0.00018 0.00007 0.00015 0.00035 0.00040 0.00019 0.00018 0.00008 -0.00022 0.00004 -0.00035 0.00026 0.00017 0.00038 0.00018 -0.00056 0.00063 -0.00023 -0.00040 0.00000 0.00009 0.00009 0.00008 0.00008 -0.00031 0.00001 -0.00009 0.00008 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00005 -0.00001 -0.00017 0.00018 0.00005 0.00041 -0.00046 0.00048 -0.00026 -0.00023 0.00017 -0.00029 0.00013 -0.00002 0.00011 -0.00009 0.00019 -0.00078 0.00060 0.00028 0.00048 -0.00077 0.00030 0.00006 -0.00036 0.00049 -0.00020 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00018 0.00020 0.00019 0.00000 0.00000 -0.00014 -0.00014 0.00014 0.00014 0.00000 0.00000 0.00014 0.00015 -0.00014 -0.00014 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 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 4.07855 4.08089 2.44620 2.44743 2.60483 1.92488 1.92501 2.78838 2.87353 2.87729 2.09291 2.09291 2.70490 2.63903 2.70825 2.64181 2.76935 2.66789 2.67523 2.71847 2.68033 2.06595 2.65208 2.06627 2.65959 2.06879 2.71994 2.67696 2.06544 2.10198 2.09856 2.08265 2.15849 2.06394 2.06075 1.79506 1.94909 1.94909 1.95961 1.95961 1.85417 1.91918 2.26924 2.09477 1.91969 2.25377 2.10973 1.89784 2.09936 2.28599 1.89302 2.10364 2.28652 2.07573 2.08588 2.12158 2.05237 2.14744 2.08337 2.07524 2.11043 2.09752 2.07858 2.11251 2.09209 2.12688 2.12413 2.03218 2.07085 2.07375 2.13859 2.05998 2.07995 2.14325 2.08346 2.12657 2.07315 0.00001 -3.14159 3.14159 0.00000 3.14151 -0.00008 0.00008 -3.14152 0.00000 -3.14159 -2.10489 1.03671 2.10489 -1.03670 0.00000 3.14159 2.09765 -1.04394 -2.09765 1.04394 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14159 3.14158 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000373 0.000063 0.001908 0.000383 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.064536e-06 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 R27 R28 R29 1 2 3 4 5 5 5 6 7 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 17 19 12 18 6 6 16 26 27 17 8 9 20 21 10 12 11 13 11 14 15 16 17 22 18 23 19 24 18 19 25 2.1584 2.1598 1.2945 1.2951 1.3783 1.0186 1.0186 1.4765 1.5206 1.5226 1.1075 1.1075 1.4312 1.3964 1.433 1.3982 1.4656 1.4117 1.4156 1.4384 1.4182 1.0932 1.4033 1.0934 1.4075 1.0947 1.4395 1.4164 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 A41 A42 A43 A44 A45 A46 A47 A48 16 16 26 3 3 4 8 8 8 9 9 20 7 7 10 7 7 11 8 8 11 9 9 10 1 1 8 9 9 17 10 10 18 11 11 19 5 5 12 6 6 13 2 2 14 15 15 17 5 5 5 6 6 6 7 7 7 7 7 7 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 19 19 19 26 27 27 4 17 17 9 20 21 20 21 21 10 12 12 11 13 13 11 14 14 10 15 15 8 16 16 17 22 22 18 23 23 19 24 24 12 18 18 13 19 19 14 16 16 17 25 25 120.413 120.2281 119.3589 123.6361 118.2688 118.0952 102.849 111.6697 111.6695 112.2726 112.2726 106.254 109.9601 130.0234 120.0165 109.9892 129.1316 120.8793 108.7395 120.2861 130.9744 108.4623 120.5399 130.9978 118.9277 119.4886 121.5837 117.5645 123.054 119.3815 118.8929 120.9355 120.1716 119.0949 121.0319 119.8731 121.8506 121.7483 116.4011 118.6345 118.7896 122.5758 118.0109 119.1694 122.8197 119.3455 121.8555 118.799 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 26 26 27 27 3 3 4 4 9 9 20 20 21 21 8 8 20 20 21 21 7 7 12 12 7 7 10 10 7 7 13 13 7 7 11 11 8 8 14 14 8 8 11 11 9 9 10 10 1 1 8 8 9 9 22 22 10 10 23 23 11 11 24 24 5 5 12 12 6 6 13 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 16 16 16 16 17 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 12 18 12 18 13 19 13 19 10 12 10 12 10 12 11 13 11 13 11 13 11 14 11 14 1 16 1 16 10 15 10 15 17 22 17 22 9 15 9 15 18 23 18 23 19 24 19 24 5 18 5 18 6 19 6 19 2 16 2 16 17 25 17 25 2 14 2 14 15 25 15 0.0004 -179.9997 179.9999 -0.0002 180.0049 0.0057 -0.0072 -180.0064 0.0001 -179.9997 -120.5931 59.407 120.5934 -59.4065 -0.0001 179.9998 120.1783 -59.8218 -120.1785 59.8214 -0.0001 -180.0 179.9998 -0.0001 -0.0008 179.9996 179.9993 -0.0002 0.0001 180.0001 -179.9998 0.0002 179.9999 -0.0001 -0.0002 179.9998 0.0 -180.0 179.9999 -0.0001 0.0003 -179.9997 -179.9996 0.0004 0.0 -180.0 179.9999 0.0 0.0007 -179.9992 -179.9997 0.0004 180.0009 0.0 0.0009 -179.9999 -180.0 -0.0001 -0.0001 179.9998 -0.0001 -180.0003 179.9999 -0.0003 -0.0002 179.9998 179.9997 -0.0003 -180.0007 -0.0006 0.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 469.9602399999998 AuxInfo=1/0/N:19,15,13,7,14,9,17,11,10,8,18,12,16,2,1,5,6,3,4/E:(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:27IIO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s4;;s7;s7;s8;s9s10;s1s8;s9;s10;s11;s5s12;s6s13;s2s14s16;s15s17;s7;s7;s13;s14;s15;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.192627 0.000000 9.529489 10.232552 0.000000 8.491924 10.522608 2.161817 0.000000 3.303703 3.301584 10.531768 10.132833 0.000000 8.466624 9.758577 1.221696 1.221447 9.718868 0.000000 3.394737 6.375823 6.135159 5.236136 5.043566 5.089752 0.000000 3.006007 4.890404 6.989586 6.449571 3.684376 6.088627 1.510205 0.000000 4.869920 6.656629 4.699767 4.104218 6.037050 3.735288 1.508574 2.366035 0.000000 4.371549 4.310812 6.387059 6.299285 4.191910 5.681978 2.409426 1.431915 2.346349 0.000000 5.310289 5.581015 4.927146 4.942033 5.629571 4.245673 2.412679 2.348563 1.435926 1.460009 0.000000 2.097771 4.429359 8.367908 7.769530 2.437537 7.456755 2.610496 1.378363 3.724084 2.443915 3.656741 0.000000 5.981297 7.952487 3.578213 2.728205 7.405642 2.485670 2.607780 3.724181 1.378795 3.656094 2.448489 5.058542 0.000000 4.938111 2.988475 7.366066 7.536716 3.712757 6.805948 3.726338 2.449241 3.713387 1.390978 2.594812 2.841276 4.974081 0.000000 6.695980 6.099977 4.132857 4.739096 6.749930 3.771642 3.730572 3.714188 2.456824 2.594295 1.390440 4.972174 2.854168 3.286032 0.000000 3.106898 3.102061 9.166862 8.836053 1.374069 8.375990 3.882262 2.427993 4.731843 2.817923 4.257217 1.431562 6.109053 2.461422 5.382876 0.000000 7.238011 8.300915 2.312327 2.312822 8.277432 1.475318 3.845253 4.688383 2.388716 4.208747 2.770420 6.065518 1.414112 5.337603 2.427823 6.925138 0.000000 4.425406 2.102004 8.689048 8.696975 2.435085 8.056456 4.282359 2.789557 4.691480 2.397778 3.810856 2.453271 6.037369 1.391933 4.656383 1.424227 6.581149 0.000000 7.548945 7.501229 2.732193 3.571123 8.007595 2.481772 4.287520 4.696796 2.796363 3.815719 2.401226 6.041507 2.462876 4.664482 1.401302 6.633557 1.400903 6.016104 0.000000 3.299929 6.938579 6.488974 5.388850 5.344022 5.394035 1.110837 2.181981 2.185222 3.179512 3.184704 2.981297 2.985213 4.425430 4.433356 4.308670 4.284209 4.861294 4.871783 0.000000 3.299913 6.938581 6.488885 5.388930 5.344059 5.394020 1.110838 2.181974 2.185205 3.179483 3.184665 2.981312 2.985202 4.425398 4.433291 4.308688 4.284179 4.861288 4.871723 1.772247 0.000000 6.086284 8.825935 3.903151 2.415767 7.949192 2.690353 2.928168 4.296041 2.171902 4.517387 3.457015 5.529478 1.093724 5.883715 3.947482 6.723974 2.177098 6.836639 3.445010 3.051422 3.051433 0.000000 6.031936 3.032360 7.232781 7.716712 4.601280 6.847020 4.566066 3.442856 4.240076 2.157729 2.901330 3.935405 5.347932 1.094181 3.108628 3.455356 5.428222 2.168414 4.502556 5.285720 5.285657 6.351630 0.000000 7.252657 5.620576 4.794871 5.698045 6.806963 4.645039 4.574935 4.250731 3.450695 2.915274 2.163132 5.357095 3.942506 3.127620 1.088340 5.486471 3.415597 4.511762 2.164793 5.296326 5.296248 5.035776 2.596424 0.000000 8.626154 8.104644 2.414266 3.894657 8.920484 2.682642 5.383266 5.736014 3.892204 4.747377 3.401428 7.058132 3.446416 5.422789 2.172637 7.551350 2.162685 6.807136 1.096248 5.951295 5.951227 4.333935 5.072295 2.504976 0.000000 2.788131 4.300498 10.998266 10.410979 1.012580 10.107623 5.201495 4.020201 6.376790 4.801919 6.179981 2.653031 7.708500 4.542335 7.395324 2.086725 8.705257 3.358609 8.580793 5.375688 5.375740 8.128199 5.498680 7.563182 9.546265 0.000000 4.303016 2.786501 11.174476 10.918549 1.013077 10.429390 5.934649 4.509637 6.814754 4.787556 6.247338 3.362522 8.192901 4.039235 7.250423 2.086281 8.967720 2.653657 8.569912 6.271983 6.272021 8.804464 4.757461 7.164671 9.418277 1.733673 0.000000 0.2014402 0.1029663 0.0681668 -9.96885 -9.96842 -9.96213 -9.94326 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0.43410 0.43858 0.45093 0.45420 0.46292 0.47918 0.49071 0.50124 0.51442 0.51817 0.52424 0.54649 0.55043 0.56910 0.56965 0.58695 0.59206 0.61029 0.62189 0.64181 0.65840 0.67151 0.68694 0.69969 0.71098 0.73269 0.74409 0.74944 0.75058 0.76071 0.77611 0.81860 0.84321 0.85844 0.88388 0.91086 0.92907 0.93920 0.94333 0.95415 0.96358 1.00504 1.02264 1.03317 1.05262 1.07127 1.08125 1.09700 1.10513 1.15290 1.16318 1.20211 1.22566 1.25004 1.30542 1.33422 1.35654 1.38714 1.41666 1.44815 1.47163 1.58297 1.82131 13.45191 14.19217 22.24097 22.42466 22.51771 22.55395 22.58422 22.59636 22.62937 22.66662 22.71679 22.72269 22.74919 22.79016 22.82639 31.34977 31.48211 41.47915 41.60842 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 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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 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 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-2.7073 -0.0183 -0.0119 -10153.1028 -2865.8649 -190.5001 -190.6833 0.0031 -146.8749 -0.1302 0.0965 -0.1681 -2064.5209 -1702.4370 -572.7711 -0.0733 0.0175 -34.6006 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 0 469.9602399999998 AuxInfo=1/0/N:19,15,13,7,14,9,17,11,10,8,18,12,16,2,1,5,6,3,4/E:(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:27IIO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s4;;s7;s7;s8;s9s10;s1s8;s9;s10;s11;s5s12;s6s13;s2s14s16;s15s17;s7;s7;s13;s14;s15;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.227349 0.000000 9.733223 10.413133 0.000000 8.646450 10.710180 2.282626 0.000000 3.304909 3.295669 10.673967 10.256024 0.000000 8.603233 9.894891 1.294502 1.295118 9.804342 0.000000 3.494336 6.471279 6.238905 5.293807 5.103495 5.123939 0.000000 3.086183 4.971287 7.087053 6.519803 3.736905 6.123249 1.520622 0.000000 4.979704 6.765269 4.788344 4.164626 6.102364 3.757124 1.522637 2.379181 0.000000 4.444063 4.414271 6.470475 6.374112 4.244048 5.709387 2.417964 1.431223 2.351925 0.000000 5.401645 5.696173 5.005307 5.014065 5.688167 4.266448 2.421502 2.354580 1.433000 1.465571 0.000000 2.158390 4.459115 8.483364 7.860561 2.461915 7.511984 2.644527 1.396439 3.758308 2.449093 3.675301 0.000000 6.113792 8.081754 3.654539 2.767883 7.490777 2.489572 2.638270 3.757015 1.398179 3.680416 2.462723 5.114226 0.000000 5.000022 3.079099 7.453360 7.631981 3.753245 6.846912 3.755195 2.465646 3.738414 1.411748 2.618077 2.841779 5.015837 0.000000 6.811126 6.232453 4.180729 4.815288 6.826283 3.780461 3.763926 3.744349 2.473654 2.621808 1.415595 5.011092 2.869971 3.319958 0.000000 3.127938 3.125309 9.303730 8.956193 1.378313 8.456325 3.936173 2.474454 4.791823 2.865778 4.311648 1.438369 6.188532 2.496259 5.455075 0.000000 7.369144 8.435561 2.380353 2.378723 8.360875 1.476463 3.877852 4.721114 2.408567 4.235046 2.790023 6.117055 1.418160 5.377670 2.437521 7.003760 0.000000 4.461235 2.159788 8.790285 8.798197 2.461704 8.108366 4.315747 2.811600 4.725330 2.424216 3.841920 2.445909 6.089543 1.403323 4.701540 1.439517 6.631926 0.000000 7.684329 7.639886 2.773554 3.653448 8.094943 2.490106 4.333767 4.738718 2.828174 3.850919 2.433660 6.095902 2.486080 4.706011 1.407511 6.716694 1.416450 6.069448 0.000000 3.398598 7.022612 6.594600 5.441347 5.398391 5.429579 1.107503 2.186909 2.196194 3.182100 3.188630 3.012975 3.014726 4.447671 4.461640 4.354634 4.315696 4.888017 4.915061 0.000000 3.398603 7.022609 6.594579 5.441309 5.398382 5.429585 1.107503 2.186908 2.196194 3.182100 3.188632 3.012971 3.014724 4.447671 4.461642 4.354627 4.315696 4.888013 4.915063 1.771933 0.000000 6.234951 8.957675 3.970677 2.417133 8.045301 2.684088 2.967205 4.338052 2.194809 4.546182 3.472464 5.599588 1.093154 5.930855 3.962336 6.812424 2.174249 6.896042 3.462479 3.095041 3.095037 0.000000 6.093399 3.119077 7.325637 7.830540 4.629794 6.901154 4.602606 3.462865 4.275554 2.185298 2.939673 3.935133 5.400092 1.093378 3.155636 3.480461 5.481255 2.169587 4.555297 5.315185 5.315188 6.406426 0.000000 7.361722 5.754008 4.834938 5.782678 6.880241 4.659322 4.611643 4.282351 3.471685 2.946203 2.190923 5.391945 3.964706 3.159617 1.094736 5.555459 3.431623 4.555250 2.171283 5.327722 5.327725 5.056986 2.642700 0.000000 8.760471 8.260831 2.413839 3.962009 9.014658 2.675212 5.426562 5.780533 3.920096 4.791020 3.439686 7.114810 3.458263 5.476089 2.190714 7.641274 2.166159 6.871490 1.092895 5.990453 5.990456 4.335937 5.141759 2.529671 0.000000 2.760928 4.299460 11.136880 10.520339 1.018565 10.185626 5.250587 4.063388 6.433361 4.844998 6.229697 2.675106 7.785079 4.579348 7.465478 2.087729 8.780921 3.383865 8.662424 5.420628 5.420615 8.216914 5.526784 7.631855 9.633367 0.000000 4.309874 2.745109 11.303065 11.037757 1.018646 10.505714 5.991435 4.556950 6.873230 4.832638 6.298086 3.382536 8.270947 4.068559 7.315680 2.085921 9.042124 2.670845 8.645431 6.324639 6.324629 8.894287 4.771270 7.225639 9.501854 1.758550 0.000000 0.1984070 0.0994448 0.0662703 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= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8256 NPrTT= 42009 LenC2= 7374 LenP2D= 24605. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 208 RedAO= T EigKep= 1.95D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 200 200 200 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -781.592329512919 -781.676565456158 -0.084235943239 -779.700904697440 1.975660758718 -781.813607770261 -2.112703072822 -781.902475492129 -0.088867721868 -781.902300524690 0.000174967439 -781.945846399786 -0.043545875096 -781.947249075733 -0.001402675946 -781.947337999755 -0.000088924022 -781.947349018281 -0.000011018526 -781.947351481569 -0.000002463289 -781.947352071354 -0.000000589784 -781.947352209453 -0.000000138099 -781.947352270549 -0.000000061096 -781.947352312661 -0.000000042113 -781.947352322473 -0.000000009812 -781.947352323563 -0.000000001090 -781.947352323618 -0.000000000054 -781.947352323618 -0.000000000001 -781.947352324 19 7.633616466617e+02 -4.272411896869e+03 1.497346234235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953168. IVT= 150892 IEndB= 150892 NGot= 402653184 MDV= 166264577 LenX= 166264577 LenY= 166220872 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.93599910e+00 9.99411091e-02 1.47122918e-05 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 53 53 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.007455445 0.015078694 0.000002572 -0.014322197 -0.009514671 -0.000000962 0.056227741 -0.078987374 -0.000028432 0.029054516 0.093127554 0.000031826 -0.006090525 0.000638523 0.000000541 -0.070284997 -0.012672892 -0.000004042 0.000406163 0.008417853 -0.000000167 0.014017822 -0.005100496 0.000001879 -0.010376977 -0.006966622 -0.000000965 0.007432562 0.011788881 0.000000679 -0.009438198 0.014730130 -0.000000529 -0.002351987 -0.010988023 -0.000002967 0.012407114 0.006258581 0.000002345 0.005909335 -0.011135350 -0.000003733 0.004654379 -0.009149063 -0.000000467 -0.011083920 0.005415927 0.000001303 -0.007748632 0.003997372 -0.000000646 0.005071900 0.001889984 0.000000157 0.007096005 -0.013327204 -0.000001274 -0.000218080 -0.000928549 -0.001353149 -0.000218230 -0.000928124 0.001353288 0.000995644 -0.000555837 0.000000701 -0.001377391 -0.000077828 0.000002593 -0.000647341 -0.004325167 -0.000000300 0.000211508 0.002602281 0.000000093 0.000133402 0.005465606 0.000000422 -0.002004170 -0.004754186 -0.000000767 0.093127554 0.018170815 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -781.963306186431 -781.964794912680 -0.001488726250 -781.964810502277 -0.000015589597 -781.964806705691 0.000003796586 -781.964814397782 -0.000007692091 -781.964814699823 -0.000000302040 -781.964814749414 -0.000000049592 -781.964814751715 -0.000000002300 -781.964814752202 -0.000000000488 -781.964814752248 -0.000000000045 -781.964814752237 0.000000000010 -781.964814752 11 7.624165934115e+02 -4.241203515954e+03 1.482343941176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953168. IVT= 150892 IEndB= 150892 NGot= 402653184 MDV= 166264577 LenX= 166264577 LenY= 166220872 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 V V V -18.790128 -18.790117 -14.201402 -14.041734 -10.001891 -9.978090 -9.977545 -9.971480 -9.951122 -9.945446 -9.943451 -9.942014 -9.939488 -9.936593 -9.936315 -9.936095 -9.934077 -1.098195 -0.942532 -0.884503 -0.840451 -0.805406 -0.767012 -0.742085 -0.719837 -0.702807 -0.675295 -0.663388 -0.645219 -0.630737 -0.587343 -0.565281 -0.557227 -0.527545 -0.510656 -0.497391 -0.487597 -0.461949 -0.459255 -0.454831 -0.432993 -0.428751 -0.419853 -0.410728 -0.402643 -0.392083 -0.383216 -0.382062 -0.375477 -0.350569 -0.348188 -0.326233 -0.321202 -0.314885 -0.295773 -0.271393 -0.267766 -0.261803 -0.260717 -0.252297 -0.249030 -0.248621 -0.232926 -0.229113 -0.199850 -0.131656 -0.104246 -0.076968 -0.074206 -0.068671 -0.057955 -0.015322 0.003994 0.022946 0.026152 0.029369 0.035627 0.038746 0.057024 0.058487 0.068384 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22.233653 22.418775 22.510612 22.545852 22.571116 22.590386 22.618495 22.657410 22.698983 22.711357 22.729871 22.771420 22.807616 31.356879 31.476098 41.458256 41.567643 29.116209 29.117671 22.046880 22.045755 15.956984 15.956977 15.955802 15.954565 15.952669 15.952289 15.953703 15.952732 15.951965 15.954302 15.955156 15.953043 15.954410 2.489440 2.815893 1.812751 1.503611 1.600200 1.599404 1.481159 1.498426 1.664618 1.219036 0.786352 1.684536 1.460704 1.614000 1.354817 1.578031 1.691896 1.421111 1.682751 1.551724 1.834060 1.685490 1.613431 2.088924 0.911010 1.296735 1.672896 1.350331 1.244626 1.319721 1.029084 1.573672 1.049460 1.375809 1.375818 1.325333 1.204691 0.808105 0.992382 0.601061 0.607199 2.160464 1.183428 1.278752 2.380985 0.935959 2.584030 1.483270 2.359238 1.297813 1.462732 1.291350 1.713967 1.499110 1.782580 0.504600 0.367394 0.198862 0.268742 0.320178 0.371179 1.575663 2.220358 1.238966 1.241956 2.073105 1.082086 1.906230 1.098177 1.660529 1.295084 1.701916 1.535916 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57.384397 57.394626 57.376095 57.379979 80.066363 80.070847 105.851888 105.838180 7.624165934115D+02 PT1749.300S Fri Mar 2 02:06:55 2018 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 27 I I O O N N C C C C C C C C C C C C C H H H H H H H H 0.112927 0.122601 -0.193230 -0.192793 -0.695080 0.027200 -0.728926 0.463013 0.355704 0.239803 0.187042 -0.867423 -0.608722 -0.343599 -0.366564 0.922101 0.377377 -0.683945 -0.405042 0.273016 0.273015 0.297994 0.262619 0.252641 0.282911 0.316987 0.318371 0.00000 -9.97809 -9.97754 -9.97148 -9.95112 -9.94545 -9.94345 -9.94201 -9.93949 -9.93659 -9.93632 -9.93609 -9.93408 -1.09819 -0.94253 -0.88450 -0.84045 -0.80541 -0.76701 -0.74209 -0.71984 -0.70281 -0.67529 -0.66339 -0.64522 -0.63074 -0.58734 -0.56528 -0.55723 -0.52755 -0.51066 -0.49739 -0.48760 -0.46195 -0.45925 -0.45483 -0.43299 -0.42875 -0.41985 -0.41073 -0.40264 -0.39208 -0.38322 -0.38206 -0.37548 -0.35057 -0.34819 -0.32623 -0.32120 -0.31489 -0.29577 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1.21734 1.24606 1.28908 1.31312 1.34674 1.39064 1.41218 1.44041 1.46074 1.55568 1.76261 13.28779 14.01955 22.23365 22.41877 22.51061 22.54585 22.57112 22.59039 22.61850 22.65741 22.69898 22.71136 22.72987 22.77142 22.80762 31.35688 31.47610 41.45826 41.56764 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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|V|V|V -18.79013 -18.79012 -14.20140 -14.04173 -10.00189 -9.97809 -9.97754 -9.97148 -9.95112 -9.94545 -9.94345 -9.94201 -9.93949 -9.93659 -9.93632 -9.93609 -9.93408 -1.09819 -0.94253 -0.88450 -0.84045 -0.80541 -0.76701 -0.74209 -0.71984 -0.70281 -0.67529 -0.66339 -0.64522 -0.63074 -0.58734 -0.56528 -0.55723 -0.52755 -0.51066 -0.49739 -0.48760 -0.46195 -0.45925 -0.45483 -0.43299 -0.42875 -0.41985 -0.41073 -0.40264 -0.39208 -0.38322 -0.38206 -0.37548 -0.35057 -0.34819 -0.32623 -0.32120 -0.31489 -0.29577 -0.27139 -0.26777 -0.26180 -0.26072 -0.25230 -0.24903 -0.24862 -0.23293 -0.22911 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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|27 H 1S|2S 1.03853 0.97552 1.04389 0.72620 1.06033 0.79549 0.34009 0.85329 0.02975 0.01051 0.03123 1.03797 0.96868 0.90651 0.85927 1.06431 0.59328 0.53398 0.85804 0.02044 0.01742 0.02976 1.13276 0.85883 0.99033 0.92927 1.19591 1.04496 1.04624 0.36217 0.28066 0.37677 1.13276 0.85884 0.99018 0.92919 1.32075 0.91992 1.04670 0.42976 0.21257 0.37775 1.15904 0.83133 0.81516 0.76225 0.95240 1.00370 1.19930 0.17477 0.24191 0.53808 1.15966 0.83047 0.89303 0.65133 1.00346 0.94167 0.96338 0.17245 0.05405 0.31654 1.17420 0.81411 0.72123 0.69468 0.84825 0.91551 0.94153 0.19284 0.15259 0.25666 1.17438 0.81370 0.75505 0.40437 0.91299 0.90792 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0.23642 0.50657 0.20661 0.48592 0.19688 0.48533 0.19734 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 27 I I O O N N C C C C C C C C C C C C C H H H H H H H H 0.095164 0.110345 -0.217902 -0.218426 -0.677941 0.013960 -0.711593 0.421466 0.327868 0.233785 0.185623 -0.806183 -0.589094 -0.364755 -0.354284 0.880019 0.410559 -0.624540 -0.393211 0.273733 0.273733 0.299619 0.261694 0.249005 0.286821 0.317200 0.317335 0.00000 -3.17721686e+00 4.25170868e-02 1.42161818e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.0757 0.1081 0.0004 8.0764 -157.2629 -127.4561 -142.4144 -5.3547 0.0003 0.0023 -14.8851 14.9217 -0.0366 -5.3547 0.0003 0.0023 -50.8912 -21.9200 -0.0513 94.1940 -6.9245 -0.0049 139.9966 -3.3161 -0.0157 -0.0061 -10603.1850 -2914.9776 -191.7457 -178.2550 0.1248 -143.4126 -0.1638 0.1275 -0.2173 -2121.3740 -1770.6202 -581.0933 -0.0455 0.0296 -31.3604 0 -781.9648148 8.529E-9 1.217E-4 -11.0667023,11.0938999,-0.0271976,-3.9810683,0.0002203,0.0016815 C01 [X(C13H8I2N2O2)] -3.1772169 0.0425171 0.0001422 @ 0.000018260 0.000019211 -0.000000048 -0.000002461 0.000054388 0.000000001 -0.000145199 -0.000055078 0.000009501 -0.000149603 0.000028349 0.000009586 -0.000013700 -0.000065392 -0.000000065 -0.000073447 -0.000062727 -0.000027635 0.000008614 -0.000059050 -0.000000176 0.000066517 -0.000017566 -0.000000019 0.000158108 0.000170767 -0.000000636 0.000132846 -0.000058754 -0.000000137 -0.000172405 -0.000046715 0.000000245 -0.000066048 0.000285225 0.000000084 -0.000297755 -0.000104831 0.000000924 0.000048718 0.000058832 0.000000170 0.000109291 -0.000063361 -0.000000652 0.000304299 -0.000223933 0.000000153 0.000686016 0.000027396 0.000007548 -0.000349976 -0.000000241 -0.000000040 -0.000225942 0.000038491 0.000001342 0.000005326 0.000030494 -0.000013159 0.000005409 0.000030509 0.000013165 0.000029404 0.000053974 0.000000168 0.000025338 -0.000015073 -0.000000139 0.000009684 -0.000030781 -0.000000077 0.000027133 -0.000048894 -0.000000116 -0.000076640 0.000027313 0.000000016 -0.000061788 0.000027445 -0.000000004 469.9602399999998 AuxInfo=1/0/N:19,15,13,7,14,9,17,11,10,8,18,12,16,2,1,5,6,3,4/E:(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:27IIO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s4;;s7;s7;s8;s9s10;s1s8;s9;s10;s11;s5s12;s6s13;s2s14s16;s15s17;s7;s7;s13;s14;s15;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000267881 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H8I2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 469.9602399999998 0 1 AuxInfo=1/0/N:19,15,13,7,14,9,17,11,10,8,18,12,16,2,1,5,6,3,4/E:(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:27IIO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s4;;s7;s7;s8;s9s10;s1s8;s9;s10;s11;s5s12;s6s13;s2s14s16;s15s17;s7;s7;s13;s14;s15;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3717.inp" -scrdir="/scratch/" chk=000267881-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000267881 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 27 127 127 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 126.9004000 126.9004000 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000722 0.000151 0.012193 0.002895 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.176423e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1214.4781552990 208 478 208 65 65 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 27 27 27 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 0 469.9602399999998 AuxInfo=1/0/N:19,15,13,7,14,9,17,11,10,8,18,12,16,2,1,5,6,3,4/E:(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:27IIO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s4;;s7;s7;s8;s9s10;s1s8;s9;s10;s11;s5s12;s6s13;s2s14s16;s15s17;s7;s7;s13;s14;s15;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.227349 0.000000 9.733223 10.413134 0.000000 8.646449 10.710179 2.282626 0.000000 3.304909 3.295669 10.673967 10.256023 0.000000 8.603233 9.894891 1.294502 1.295118 9.804341 0.000000 3.494336 6.471279 6.238905 5.293806 5.103495 5.123938 0.000000 3.086183 4.971288 7.087053 6.519803 3.736905 6.123249 1.520622 0.000000 4.979704 6.765268 4.788345 4.164626 6.102363 3.757125 1.522637 2.379181 0.000000 4.444064 4.414271 6.470475 6.374111 4.244048 5.709386 2.417963 1.431223 2.351924 0.000000 5.401645 5.696173 5.005307 5.014065 5.688166 4.266448 2.421502 2.354580 1.433000 1.465571 0.000000 2.158391 4.459115 8.483363 7.860561 2.461915 7.511983 2.644527 1.396438 3.758307 2.449092 3.675301 0.000000 6.113792 8.081754 3.654538 2.767882 7.490777 2.489571 2.638270 3.757015 1.398180 3.680416 2.462723 5.114226 0.000000 5.000023 3.079098 7.453361 7.631981 3.753244 6.846913 3.755196 2.465647 3.738414 1.411749 2.618078 2.841779 5.015838 0.000000 6.811127 6.232453 4.180729 4.815287 6.826283 3.780461 3.763926 3.744350 2.473655 2.621808 1.415595 5.011092 2.869972 3.319958 0.000000 3.127938 3.125309 9.303730 8.956192 1.378313 8.456324 3.936173 2.474453 4.791822 2.865778 4.311647 1.438369 6.188532 2.496259 5.455075 0.000000 7.369144 8.435561 2.380353 2.378723 8.360875 1.476463 3.877852 4.721114 2.408568 4.235046 2.790023 6.117055 1.418160 5.377671 2.437521 7.003759 0.000000 4.461236 2.159788 8.790285 8.798197 2.461703 8.108366 4.315747 2.811600 4.725330 2.424216 3.841920 2.445908 6.089544 1.403323 4.701541 1.439517 6.631927 0.000000 7.684330 7.639886 2.773554 3.653448 8.094943 2.490106 4.333768 4.738719 2.828175 3.850919 2.433660 6.095901 2.486081 4.706012 1.407510 6.716694 1.416451 6.069449 0.000000 3.398598 7.022613 6.594600 5.441346 5.398392 5.429579 1.107503 2.186909 2.196193 3.182100 3.188630 3.012976 3.014726 4.447672 4.461640 4.354634 4.315696 4.888018 4.915061 0.000000 3.398604 7.022609 6.594579 5.441308 5.398381 5.429585 1.107503 2.186907 2.196194 3.182100 3.188631 3.012970 3.014725 4.447671 4.461642 4.354627 4.315696 4.888013 4.915063 1.771933 0.000000 6.234951 8.957676 3.970677 2.417132 8.045301 2.684088 2.967205 4.338053 2.194809 4.546182 3.472465 5.599588 1.093154 5.930856 3.962337 6.812424 2.174249 6.896043 3.462480 3.095041 3.095037 0.000000 6.093399 3.119077 7.325638 7.830539 4.629794 6.901154 4.602606 3.462866 4.275553 2.185298 2.939672 3.935133 5.400092 1.093377 3.155636 3.480461 5.481255 2.169587 4.555297 5.315185 5.315187 6.406426 0.000000 7.361722 5.754008 4.834938 5.782678 6.880240 4.659322 4.611643 4.282351 3.471685 2.946203 2.190923 5.391944 3.964706 3.159617 1.094735 5.555458 3.431624 4.555250 2.171283 5.327722 5.327724 5.056986 2.642700 0.000000 8.760471 8.260831 2.413839 3.962009 9.014657 2.675213 5.426562 5.780533 3.920096 4.791019 3.439687 7.114810 3.458262 5.476089 2.190714 7.641274 2.166159 6.871490 1.092895 5.990453 5.990456 4.335937 5.141759 2.529671 0.000000 2.760929 4.299459 11.136880 10.520339 1.018565 10.185626 5.250587 4.063389 6.433361 4.844998 6.229697 2.675107 7.785080 4.579348 7.465478 2.087730 8.780922 3.383865 8.662424 5.420629 5.420615 8.216915 5.526784 7.631855 9.633368 0.000000 4.309874 2.745109 11.303065 11.037757 1.018646 10.505713 5.991435 4.556950 6.873229 4.832637 6.298086 3.382536 8.270947 4.068558 7.315680 2.085921 9.042124 2.670845 8.645431 6.324640 6.324628 8.894287 4.771269 7.225638 9.501854 1.758550 0.000000 C13H8I2N2O2 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 0 469.9602399999998 AuxInfo=1/0/N:19,15,13,7,14,9,17,11,10,8,18,12,16,2,1,5,6,3,4/E:(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:27IIO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s4;;s7;s7;s8;s9s10;s1s8;s9;s10;s11;s5s12;s6s13;s2s14s16;s15s17;s7;s7;s13;s14;s15;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1984070 0.0994448 0.0662703 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= 8256 NPrTT= 42009 LenC2= 7374 LenP2D= 24605. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 208 RedAO= T EigKep= 1.95D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 200 200 200 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -781.604667182627 -781.680467884070 -0.075800701442 -769.670789562928 12.009678321141 -781.630456080609 -11.959666517681 -781.295659176006 0.334796904603 -781.952227358530 -0.656568182524 -781.954779485849 -0.002552127319 -781.963315806131 -0.008536320282 -781.964755020780 -0.001439214649 -781.964769641153 -0.000014620373 -781.964852918005 -0.000083276852 -781.964858702055 -0.000005784050 -781.964863260035 -0.000004557979 -781.964865963796 -0.000002703762 -781.964866344911 -0.000000381114 -781.964866420380 -0.000000075469 -781.964866422685 -0.000000002306 -781.964866423439 -0.000000000754 -781.964866423507 -0.000000000068 -781.964866423529 -0.000000000023 -781.964866424 20 7.624165281245e+02 -4.241203024685e+03 1.482343474838e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953504. IVT= 151228 IEndB= 151228 NGot= 402653184 MDV= 166264241 LenX= 166264241 LenY= 166220536 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652702 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=240810646. 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= 21736 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.11D-14 1.19D-09 XBig12= 2.36D+03 4.25D+01. AX will form 84 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.11D-14 1.19D-09 XBig12= 9.17D+02 1.10D+01. 81 vectors produced by pass 2 Test12= 1.11D-14 1.19D-09 XBig12= 3.13D+00 2.51D-01. 81 vectors produced by pass 3 Test12= 1.11D-14 1.19D-09 XBig12= 4.09D-03 8.52D-03. 77 vectors produced by pass 4 Test12= 1.11D-14 1.19D-09 XBig12= 1.35D-06 1.48D-04. 25 vectors produced by pass 5 Test12= 1.11D-14 1.19D-09 XBig12= 2.20D-10 1.98D-06. 2 vectors produced by pass 6 Test12= 1.11D-14 1.19D-09 XBig12= 3.52D-14 2.86D-08. 1 vectors produced by pass 7 Test12= 1.11D-14 1.19D-09 XBig12= 1.31D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 432 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 446.924 -11.190 265.761 -0.006 0.016 70.831 956.675 -29.367 588.986 -0.009 0.066 107.913 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1946.800S Fri Mar 2 02:15:17 2018 -18.79014 -18.79013 -14.20141 -14.04174 -10.00189 -9.97809 -9.97755 -9.97148 -9.95112 -9.94545 -9.94345 -9.94201 -9.93949 -9.93659 -9.93631 -9.93610 -9.93408 -1.09820 -0.94254 -0.88451 -0.84045 -0.80541 -0.76701 -0.74209 -0.71984 -0.70281 -0.67530 -0.66339 -0.64522 -0.63074 -0.58735 -0.56528 -0.55723 -0.52755 -0.51066 -0.49739 -0.48760 -0.46195 -0.45926 -0.45483 -0.43300 -0.42875 -0.41985 -0.41073 -0.40265 -0.39209 -0.38322 -0.38206 -0.37548 -0.35057 -0.34819 -0.32624 -0.32121 -0.31489 -0.29578 -0.27140 -0.26779 -0.26181 -0.26072 -0.25230 -0.24903 -0.24863 -0.23293 -0.22912 -0.19986 -0.13166 -0.10425 -0.07697 -0.07421 -0.06867 -0.05795 -0.01532 0.00400 0.02295 0.02616 0.02940 0.03562 0.03873 0.05702 0.05849 0.06838 0.08126 0.09642 0.10653 0.10846 0.11871 0.12569 0.14005 0.14521 0.15420 0.16612 0.16964 0.18043 0.18654 0.19870 0.20215 0.20870 0.21500 0.22779 0.24104 0.24142 0.26149 0.27369 0.27449 0.28221 0.28502 0.30201 0.30313 0.30800 0.31405 0.32333 0.33081 0.33740 0.35317 0.35526 0.36107 0.36375 0.36773 0.37555 0.38358 0.38560 0.38753 0.39947 0.40333 0.41716 0.42658 0.42681 0.43334 0.44771 0.45132 0.45721 0.47153 0.48427 0.49849 0.50964 0.51147 0.51251 0.54195 0.54199 0.55234 0.57025 0.57625 0.58455 0.59817 0.61526 0.62841 0.64488 0.66737 0.68409 0.69639 0.70363 0.73119 0.73479 0.74269 0.74630 0.76030 0.77095 0.81645 0.83877 0.85312 0.87989 0.90630 0.92196 0.93571 0.94028 0.94998 0.95676 1.00340 1.01708 1.02779 1.04675 1.06363 1.08198 1.08480 1.09682 1.13257 1.15996 1.19094 1.21737 1.24602 1.28910 1.31311 1.34677 1.39065 1.41219 1.44041 1.46072 1.55571 1.76259 13.28775 14.01956 22.23365 22.41877 22.51061 22.54585 22.57112 22.59039 22.61849 22.65742 22.69898 22.71135 22.72987 22.77142 22.80761 31.35687 31.47610 41.45825 41.56763 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 27 I I O O N N C C C C C C C C C C C C C H H H H H H H H 0.095229 0.110303 -0.217882 -0.218405 -0.677893 0.013923 -0.711634 0.421711 0.327886 0.233623 0.185747 -0.806406 -0.589027 -0.364777 -0.354268 0.879693 0.410519 -0.624188 -0.393230 0.273718 0.273718 0.299580 0.261696 0.248994 0.286826 0.317204 0.317340 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 O O N N C C C C C C C C C C C C C 0.095229 0.110303 -0.217882 -0.218405 -0.043349 0.013923 -0.164198 0.421711 0.327886 0.233623 0.185747 -0.806406 -0.289448 -0.103081 -0.105274 0.879693 0.410519 -0.624188 -0.106405 0.00000 -3.15209806e+00 4.00758544e-01 1.42105031e-04 4.46924098e+02 -1.11903285e+01 2.65760926e+02 -5.91284256e-03 1.63018411e-02 7.08305813e+01 -0.0005 0.0005 0.0005 0.3187 2.8251 3.9447 40.0650 50.0592 66.7716 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 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|A|A|A 40.0635 50.0585 66.7712 71.6636 85.1492 97.9693 128.2367 165.6506 171.4788 204.8160 256.9509 258.2362 264.7891 274.9544 313.7944 366.6046 425.2859 434.7068 453.7873 457.9711 492.7762 499.2187 513.4677 524.5441 577.9440 588.5824 623.3730 625.2106 682.4689 687.6189 734.6270 739.6249 758.1161 767.6448 778.8211 847.4282 889.7764 896.4761 905.8212 965.9490 969.1193 987.8136 999.7428 1060.0281 1070.7423 1121.0944 1138.0850 1166.8493 1184.9770 1201.4757 1219.6439 1244.4506 1273.5172 1329.8448 1353.6733 1357.0310 1396.7935 1424.2476 1435.6040 1451.1946 1462.6679 1475.7958 1547.4404 1588.5654 1598.9329 1619.0911 1634.6991 2987.5408 3031.4084 3145.9282 3162.0705 3173.8284 3185.8535 3509.7337 3651.7086 10.0311 10.8742 21.1651 6.2332 4.7248 26.7108 6.5930 28.5264 11.5030 3.3958 7.2399 5.9480 7.5760 2.7114 6.5315 5.6419 4.6679 2.8735 1.0567 7.8999 2.4930 1.7687 3.0455 5.8624 4.3319 5.6682 8.4055 4.5073 8.3316 5.3306 6.0230 5.5447 9.2342 4.2437 6.2755 1.4595 1.5558 4.6322 1.6515 3.1125 1.8329 1.3602 8.4030 1.8294 1.9428 1.7894 1.1442 2.8797 3.0228 2.7010 2.4454 1.8213 1.4026 4.3540 8.3364 4.4315 5.2612 1.2054 3.9139 5.0838 5.4115 4.6858 7.2774 7.7538 4.5167 5.0558 1.5765 1.0612 1.0989 1.0908 1.0928 1.0928 1.0948 1.0455 1.1038 0.0095 0.0161 0.0556 0.0189 0.0202 0.1510 0.0639 0.4612 0.1993 0.0839 0.2816 0.2337 0.3130 0.1208 0.3789 0.4468 0.4974 0.3199 0.1282 0.9762 0.3567 0.2597 0.4731 0.9504 0.8525 1.1569 1.9245 1.0381 2.2864 1.4850 1.9151 1.7871 3.1269 1.4734 2.2427 0.6175 0.7257 2.1934 0.7984 1.7111 1.0142 0.7820 4.9484 1.2111 1.3123 1.3251 0.8732 2.3101 2.5008 2.2972 2.1432 1.6618 1.3403 4.5367 9.0003 4.8082 6.0478 1.4407 4.7526 6.3080 6.8212 6.0129 10.2673 11.5286 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