Gaussian 09 GINC-KIMIK2081 CBGUSER 000023451 EM64L-G09RevD.01 27-Apr-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 230.1579999999999 0 1 AuxInfo=1/0/N:11,13,16,8,10,14,15,17,18,6,9,12,7,4,3,5,1,2/E:(6,7)(8,9)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1,18.1/rA:29O1O1N2N2NC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s1s2;;s3s6;s6;s4;s7;s6;s5;s8;s9;s9;s10s13;s12s14;s12s15;s8;s10;s11;s11;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12051.inp" -scrdir="/scratch/" chk=000023451.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000023451 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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 R30 1 2 3 3 4 5 6 6 6 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 5 5 4 7 9 12 7 8 11 10 13 19 14 15 16 20 21 22 23 17 18 16 24 17 25 18 26 27 28 29 1.2548 1.2548 1.2528 1.4005 1.4054 1.4199 1.395 1.3949 1.4937 1.395 1.3949 1.0868 1.3913 1.3915 1.3948 1.087 1.0952 1.0948 1.0955 1.395 1.395 1.3948 1.0862 1.3949 1.0867 1.3949 1.0867 1.0861 1.087 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 1 1 2 7 7 8 3 3 6 6 6 13 4 4 14 7 7 16 6 6 6 21 21 22 5 5 17 8 8 16 9 9 17 9 9 18 10 10 13 12 12 14 12 12 15 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 9 2 12 12 8 11 11 6 10 10 13 19 19 14 15 15 16 20 20 21 22 23 22 23 23 17 18 18 16 24 24 17 25 25 18 26 26 13 27 27 14 28 28 15 29 29 109.8981 109.9185 122.0245 118.9867 118.9888 119.9955 120.9738 119.0306 120.7754 119.2263 119.9982 119.999 120.934 119.0669 119.7548 119.748 120.4973 119.9984 120.5972 119.4044 110.7394 110.3476 111.7595 109.2417 106.9551 107.6749 119.9966 120.0074 119.996 120.004 120.0077 119.9884 119.7527 120.6944 119.5529 119.7541 120.689 119.5569 120.0049 119.9988 119.9964 120.0026 122.028 117.9695 119.9973 122.029 117.9737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 3 3 1 1 2 2 8 8 11 11 7 7 11 11 7 7 7 8 8 8 3 3 6 6 6 6 19 19 4 4 15 15 4 4 14 14 7 7 20 20 5 5 18 18 5 5 17 17 8 8 24 24 9 9 25 25 9 9 26 26 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 7 7 9 9 12 12 12 12 7 7 7 7 8 8 8 8 11 11 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 17 17 17 17 18 18 18 18 9 6 10 14 15 17 18 17 18 3 10 3 10 13 19 13 19 21 22 23 21 22 23 16 20 16 20 16 24 16 24 17 25 17 25 18 26 18 26 13 27 13 27 14 28 14 28 15 29 15 29 10 27 10 27 12 28 12 28 12 29 12 29 179.9936 -89.9707 89.9908 90.0011 -89.9893 -0.0001 -179.9928 179.9826 -0.0101 179.9557 -0.0055 0.023 -179.9382 0.0042 -179.9025 179.9381 0.0314 -51.7935 69.2886 -170.9299 128.2732 -110.6447 9.1368 -179.9606 0.0873 0.0012 -179.9509 0.0015 -179.9767 179.9099 -0.0682 -179.9811 0.0519 0.0093 -179.9577 179.9809 -0.0393 -0.0094 179.9704 0.0045 -179.9981 179.9571 -0.0454 -179.9726 -0.0002 0.0201 179.9925 179.9724 -0.0042 -0.0203 -179.9969 -0.0058 179.9967 179.9723 -0.0251 -0.0146 -179.9881 179.9528 -0.0207 0.0149 179.9925 -179.9651 0.0125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7268 LenP2D= 24027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.92D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00364 0.00789 0.01427 0.01625 0.01946 0.02071 0.02126 0.02149 0.02154 0.02156 0.02158 0.02159 0.02163 0.02167 0.02173 0.02178 0.02191 0.02230 0.02246 0.02298 0.02628 0.07134 0.07148 0.07526 0.09041 0.13302 0.14802 0.15867 0.15997 0.16000 0.16003 0.16020 0.16021 0.16071 0.16078 0.16220 0.21000 0.21686 0.22068 0.22361 0.22662 0.23792 0.24500 0.24846 0.25184 0.25555 0.26269 0.27801 0.31376 0.33278 0.34064 0.34126 0.34254 0.34866 0.35105 0.35156 0.35175 0.35206 0.35217 0.35261 0.35299 0.36469 0.39272 0.41794 0.42421 0.42581 0.42679 0.44973 0.45908 0.46353 0.46398 0.46666 0.46745 0.47499 0.49695 0.51089 0.54538 0.75171 0.81550 0.82829 RFO step: Lambda=-4.06093996D-08. 1 2 0.00077656 0.00000033 0.00000029 0.00000007 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 R30 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 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 2.44238 2.44280 2.47764 2.69648 2.70738 2.79968 2.70973 2.67629 2.86473 2.69582 2.66979 2.07086 2.68612 2.69570 2.65206 2.06768 2.08691 2.08656 2.08473 2.66998 2.67765 2.68086 2.07068 2.65628 2.06767 2.64950 2.06636 2.06967 2.06493 2.06588 2.00901 1.99046 2.16408 2.05985 2.05926 2.05501 2.12193 2.10625 2.01748 2.15708 2.10863 2.11934 2.07590 2.08795 2.00669 2.18239 2.09410 2.09677 2.06333 2.12309 1.94158 1.94216 1.93198 1.85740 1.89375 1.89449 2.07556 2.07569 2.13194 2.09856 2.09040 2.09422 2.10324 2.06300 2.11695 2.09343 2.07115 2.11861 2.08806 2.09935 2.09577 2.06732 2.08550 2.13037 2.07635 2.07862 2.12822 -3.14039 -3.13751 0.00443 -3.13756 0.00494 -0.00082 3.14086 3.14077 -0.00073 3.14158 -0.00035 -0.00018 3.14108 0.00040 -3.14118 -3.14103 0.00057 -1.04358 1.02434 3.13263 2.09785 -2.11742 -0.00913 3.14123 -0.00031 -0.00001 -3.14155 -0.00011 3.14124 3.14148 -0.00036 -3.14069 0.00082 0.00004 3.14155 3.14048 -0.00081 -0.00016 -3.14145 0.00031 -3.14121 -3.14133 0.00033 3.14133 -0.00026 -0.00035 3.14124 -3.14145 0.00003 0.00024 -3.14147 -0.00026 3.14127 3.14158 -0.00008 0.00020 -3.14139 -3.14130 0.00029 0.00002 -3.14146 3.14131 -0.00017 -0.00004 -0.00005 -0.00001 0.00001 0.00008 0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00006 0.00006 -0.00001 0.00026 0.00010 -0.00001 -0.00001 0.00001 -0.00005 0.00001 0.00000 -0.00003 -0.00011 0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00001 -0.00007 -0.00004 0.00000 0.00000 -0.00001 0.00006 -0.00002 0.00000 0.00000 0.00000 -0.00005 -0.00007 0.00003 -0.00001 -0.00002 0.00004 0.00001 -0.00005 0.00003 0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00004 -0.00006 0.00010 0.00001 0.00012 -0.00013 -0.00001 -0.00003 -0.00002 0.00004 0.00008 -0.00007 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00007 0.00004 0.00003 -0.00006 0.00007 -0.00002 0.00003 -0.00006 0.00003 0.00001 0.00005 -0.00006 0.00000 0.00006 -0.00006 0.00003 0.00046 0.00066 0.00067 0.00072 -0.00018 -0.00017 -0.00013 -0.00012 0.00017 -0.00003 0.00024 0.00004 -0.00002 -0.00001 -0.00009 -0.00009 0.00149 0.00152 0.00140 0.00157 0.00159 0.00148 -0.00018 -0.00012 0.00003 0.00010 0.00008 -0.00004 0.00007 -0.00004 0.00007 0.00004 0.00002 -0.00001 0.00003 0.00003 0.00008 0.00008 0.00002 0.00003 -0.00005 -0.00004 0.00006 0.00006 0.00005 0.00005 0.00004 -0.00002 0.00005 -0.00001 -0.00008 -0.00008 0.00004 0.00003 -0.00008 -0.00009 -0.00005 -0.00006 -0.00012 -0.00005 -0.00012 -0.00005 -0.00002 -0.00002 -0.00004 0.00006 0.00007 0.00012 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00009 0.00003 -0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00005 0.00002 0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00003 -0.00001 0.00013 -0.00021 -0.00046 -0.00009 -0.00008 -0.00021 -0.00025 -0.00021 -0.00025 -0.00012 0.00012 -0.00012 0.00012 0.00001 -0.00002 0.00001 -0.00002 -0.00014 -0.00014 -0.00013 -0.00014 -0.00014 -0.00013 0.00015 0.00010 -0.00011 -0.00017 -0.00016 0.00001 -0.00013 0.00005 -0.00004 0.00002 -0.00006 0.00001 -0.00009 -0.00003 -0.00007 -0.00001 -0.00003 0.00000 0.00002 0.00006 -0.00007 -0.00001 -0.00002 0.00003 -0.00006 0.00004 -0.00010 0.00000 0.00017 0.00013 0.00000 -0.00004 0.00010 0.00005 0.00003 -0.00003 0.00015 0.00004 0.00009 -0.00002 -0.00007 -0.00008 0.00002 0.00004 0.00033 0.00022 -0.00001 -0.00002 0.00003 -0.00004 0.00002 0.00000 -0.00004 -0.00015 0.00004 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00010 -0.00003 -0.00001 0.00002 -0.00002 0.00010 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00016 0.00006 -0.00005 -0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00000 -0.00005 -0.00009 0.00014 0.00001 0.00015 -0.00016 0.00000 -0.00003 -0.00001 0.00004 0.00007 -0.00006 -0.00005 0.00000 0.00005 -0.00003 0.00000 0.00003 -0.00009 0.00007 0.00002 -0.00007 0.00010 -0.00004 0.00002 -0.00008 0.00006 -0.00001 0.00004 -0.00003 -0.00003 0.00009 -0.00006 0.00016 0.00025 0.00020 0.00057 0.00063 -0.00039 -0.00042 -0.00034 -0.00037 0.00004 0.00009 0.00011 0.00016 -0.00001 -0.00003 -0.00008 -0.00010 0.00136 0.00138 0.00127 0.00143 0.00145 0.00135 -0.00003 -0.00002 -0.00008 -0.00007 -0.00008 -0.00002 -0.00005 0.00000 0.00002 0.00006 -0.00004 0.00000 -0.00006 0.00000 0.00001 0.00007 -0.00001 0.00003 -0.00002 0.00002 -0.00001 0.00005 0.00003 0.00008 -0.00002 0.00003 -0.00005 -0.00001 0.00009 0.00005 0.00003 -0.00001 0.00002 -0.00004 -0.00002 -0.00008 0.00003 -0.00001 -0.00003 -0.00007 2.44231 2.44272 2.47766 2.69652 2.70771 2.79990 2.70972 2.67627 2.86476 2.69578 2.66981 2.07086 2.68608 2.69554 2.65210 2.06768 2.08688 2.08657 2.08473 2.66997 2.67755 2.68083 2.07067 2.65630 2.06765 2.64961 2.06635 2.06968 2.06493 2.06587 2.00897 1.99031 2.16414 2.05980 2.05925 2.05504 2.12193 2.10622 2.01747 2.15712 2.10860 2.11935 2.07589 2.08795 2.00665 2.18230 2.09424 2.09678 2.06347 2.12293 1.94158 1.94213 1.93197 1.85744 1.89383 1.89442 2.07551 2.07569 2.13199 2.09853 2.09040 2.09425 2.10315 2.06307 2.11697 2.09336 2.07125 2.11857 2.08808 2.09927 2.09583 2.06731 2.08554 2.13034 2.07632 2.07871 2.12816 -3.14023 -3.13726 0.00463 -3.13699 0.00557 -0.00120 3.14044 3.14043 -0.00111 -3.14157 -0.00026 -0.00007 3.14124 0.00039 -3.14122 -3.14111 0.00047 -1.04222 1.02572 3.13391 2.09928 -2.11597 -0.00778 3.14120 -0.00033 -0.00009 3.14157 -0.00019 3.14122 3.14142 -0.00036 -3.14067 0.00088 0.00001 3.14155 3.14043 -0.00081 -0.00015 -3.14138 0.00030 -3.14118 -3.14135 0.00034 3.14132 -0.00021 -0.00032 3.14133 -3.14146 0.00006 0.00019 -3.14148 -0.00017 3.14132 -3.14158 -0.00009 0.00022 -3.14143 -3.14132 0.00021 0.00005 -3.14146 3.14128 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000013 0.003335 0.000777 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.325765e-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 R27 R28 R29 R30 1 2 3 3 4 5 6 6 6 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 5 5 4 7 9 12 7 8 11 10 13 19 14 15 16 20 21 22 23 17 18 16 24 17 25 18 26 27 28 29 1.2925 1.2927 1.3111 1.4269 1.4327 1.4815 1.4339 1.4162 1.5159 1.4266 1.4128 1.0958 1.4214 1.4265 1.4034 1.0942 1.1043 1.1042 1.1032 1.4129 1.4169 1.4187 1.0958 1.4056 1.0942 1.4021 1.0935 1.0952 1.0927 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 4 3 1 1 2 7 7 8 3 3 6 6 6 13 4 4 14 7 7 16 6 6 6 21 21 22 5 5 17 8 8 16 9 9 17 9 9 18 10 10 13 12 12 14 12 12 15 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 9 2 12 12 8 11 11 6 10 10 13 19 19 14 15 15 16 20 20 21 22 23 22 23 23 17 18 18 16 24 24 17 25 25 18 26 26 13 27 27 14 28 28 15 29 29 115.1078 114.0452 123.9927 118.0206 117.9868 117.7433 121.5776 120.6791 115.5933 123.5913 120.8154 121.4293 118.9402 119.6305 114.975 125.0417 119.9833 120.136 118.2199 121.6442 111.2446 111.2776 110.6941 106.4213 108.5041 108.5461 118.9209 118.928 122.1511 120.2387 119.7711 119.9903 120.5066 118.2012 121.2922 119.9447 118.6679 121.3874 119.6372 120.2841 120.0787 118.4485 119.4903 122.0612 118.9659 119.096 121.9382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 7 4 4 3 3 1 1 2 2 8 8 11 11 7 7 11 11 7 7 7 8 8 8 3 3 6 6 6 6 19 19 4 4 15 15 4 4 14 14 7 7 20 20 5 5 18 18 5 5 17 17 8 8 24 24 9 9 25 25 9 9 26 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 7 7 9 9 12 12 12 12 7 7 7 7 8 8 8 8 11 11 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 17 17 17 17 18 18 18 9 6 10 14 15 17 18 17 18 3 10 3 10 13 19 13 19 21 22 23 21 22 23 16 20 16 20 16 24 16 24 17 25 17 25 18 26 18 26 13 27 13 27 14 28 14 28 15 29 15 29 10 27 10 27 12 28 12 28 12 29 12 -179.931 -179.7658 0.2537 -179.7691 0.283 -0.0468 179.9583 179.9529 -0.0421 -180.001 -0.0199 -0.0104 179.9707 0.0231 -179.9764 -179.9676 0.0329 -59.7926 58.6904 179.4866 120.1978 -121.3192 -0.523 179.9792 -0.0179 -0.0004 180.0025 -0.0061 179.9799 179.9934 -0.0205 -179.9482 0.0467 0.0025 179.9975 179.9364 -0.0466 -0.0091 -179.9921 0.0179 -179.9783 -179.9851 0.0187 179.9852 -0.0148 -0.02 179.98 -179.9915 0.0019 0.0136 -179.9929 -0.0149 179.9814 -180.0009 -0.0047 0.0116 -179.9884 -179.9832 0.0168 0.0012 -179.9921 179.9837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 230.1579999999999 AuxInfo=1/0/N:11,13,16,8,10,14,15,17,18,6,9,12,7,4,3,5,1,2/E:(6,7)(8,9)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1,18.1/rA:29O1O1N2N2NC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s1s2;;s3s6;s6;s4;s7;s6;s5;s8;s9;s9;s10s13;s12s14;s12s15;s8;s10;s11;s11;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195266 0.000000 6.835345 6.835538 0.000000 6.312375 6.312577 1.252833 0.000000 1.254849 1.254820 6.148824 5.608192 0.000000 9.129366 8.836602 2.430343 3.045940 8.320382 0.000000 8.203014 8.203165 1.400486 2.173772 7.528089 1.394973 0.000000 10.470469 10.220281 3.702020 4.273576 9.688102 1.394948 2.416089 0.000000 4.934463 4.934672 2.178150 1.405372 4.202820 4.288914 3.440413 5.594727 0.000000 8.804612 9.103226 2.411479 3.026476 8.291441 2.416173 1.395008 2.789819 4.264452 0.000000 8.901211 8.258018 2.881336 3.326791 7.942697 1.493704 2.514322 2.489843 4.265787 3.792177 0.000000 2.306008 2.306008 4.762930 4.188291 1.419901 6.935580 6.129640 8.292877 2.782920 6.907529 6.630827 0.000000 10.947993 10.955685 4.190179 4.764061 10.292303 2.416082 2.789779 1.394916 6.135802 2.415913 3.775907 8.883140 0.000000 4.121833 4.721716 3.034867 2.419021 3.714266 5.355034 4.270473 6.592670 1.391323 4.752475 5.538991 2.416159 6.914484 0.000000 4.721643 4.122063 3.034823 2.419095 3.714295 4.783668 4.270341 6.145021 1.391506 5.335456 4.304654 2.416076 6.927502 2.416016 0.000000 10.188473 10.451549 3.689577 4.259664 9.663161 2.789835 2.416047 2.415981 5.575919 1.394826 4.283399 8.269339 1.394762 6.113295 6.583570 0.000000 2.727670 3.569953 4.265329 3.693842 2.437754 6.599770 5.579129 7.888929 2.409944 6.113630 6.602123 1.394986 8.275394 1.394917 2.789773 7.486909 0.000000 3.570030 2.727905 4.265339 3.693939 2.437864 6.145257 5.579061 7.518865 2.410121 6.577093 5.606917 1.394960 8.286298 2.789895 1.394921 7.875625 2.416116 0.000000 11.252391 10.834224 4.590956 5.110550 10.398095 2.164662 3.407221 1.086832 6.384419 3.876546 2.704451 9.022778 2.144778 7.479682 6.765783 3.394493 8.735621 8.132725 0.000000 8.330576 8.880978 2.647639 3.145055 7.959441 3.405222 2.161303 3.876762 4.169159 1.086985 4.673164 6.623459 3.396903 4.331021 5.401824 2.148453 5.658996 6.515135 4.963435 0.000000 8.407658 7.711432 2.761103 3.413509 7.439910 2.142261 2.778745 3.260391 4.086193 4.110270 1.095219 6.191883 4.449962 5.315864 3.987925 4.788901 6.252711 5.171206 3.538023 4.859940 0.000000 8.443849 7.716673 2.986065 2.998858 7.443426 2.137023 2.887167 3.151700 3.836304 4.179854 1.094766 6.140536 4.366666 5.186854 3.737246 4.778728 6.198140 5.047804 3.363601 4.969052 1.785579 0.000000 9.898533 9.126070 3.955010 4.401744 8.897392 2.155085 3.423664 2.590754 5.334021 4.567912 1.095466 7.620869 3.981961 6.626111 5.265693 4.788735 7.664548 6.524351 2.344103 5.535931 1.760486 1.768275 0.000000 12.022227 12.031955 5.276328 5.822533 11.371841 3.400428 3.875937 2.154294 7.204604 3.400115 4.643058 9.960585 1.086159 7.970717 7.986495 2.153950 9.339931 9.353421 2.466156 4.292065 5.358842 5.239873 4.655866 0.000000 4.774504 5.679069 3.158014 2.658906 4.585392 5.425801 4.183135 6.534175 2.158790 4.337713 5.889738 3.397942 6.634039 1.086728 3.403834 5.663198 2.149915 3.876599 7.504242 3.714335 5.757018 5.635081 6.981943 7.651176 0.000000 5.679116 4.774919 3.157702 2.658865 4.585542 4.371619 4.182661 5.703397 2.158907 5.412653 3.609511 3.397913 6.657991 3.403780 1.086739 6.535500 3.876489 2.149969 6.179218 5.689624 3.334396 2.948395 4.461803 7.680239 4.306640 0.000000 10.769439 11.205898 4.563229 5.080038 10.343512 3.875934 3.400293 3.400190 6.343797 2.154069 5.369482 8.971482 2.153986 6.705828 7.451093 1.086099 8.070279 8.699476 4.288775 2.471541 5.855320 5.844517 5.853287 2.480640 6.107947 7.490738 0.000000 2.460577 3.946358 5.068446 4.550254 2.698998 7.450542 6.328598 8.693384 3.381584 6.682680 7.572767 2.176235 8.954269 2.133009 3.876310 8.044994 1.087027 3.414446 9.592112 6.078203 7.223605 7.209578 8.649325 10.000503 2.440783 4.963046 8.515783 0.000000 3.946595 2.460970 5.068459 4.550413 2.699223 6.716700 6.328487 8.083412 3.381838 7.430625 5.961535 2.176257 8.972345 3.876473 2.133093 8.685583 3.414495 1.087069 8.588155 7.459928 5.477811 5.362873 6.765751 10.023101 4.963199 2.440947 9.563238 4.336272 0.000000 1.5511141 0.1579648 0.1451122 -9.97744 -9.97126 -9.94547 -9.94532 -9.94449 -9.94165 -9.94139 -9.92752 -9.91856 -9.91389 -9.91226 -9.91111 -9.90016 -1.14580 -1.02868 -0.97499 -0.84646 -0.81747 -0.78213 -0.73590 -0.72361 -0.72040 -0.67916 -0.64064 -0.61596 -0.59845 -0.56662 -0.55576 -0.53787 -0.50373 -0.49212 -0.48911 -0.47740 -0.45231 -0.44645 -0.43477 -0.43221 -0.43070 -0.41512 -0.40467 -0.39737 -0.38395 -0.38153 -0.37065 -0.36140 -0.35541 -0.34036 -0.32932 -0.32471 -0.31221 -0.27330 -0.26997 -0.26438 -0.26150 -0.24144 -0.23531 -0.23431 -0.21193 -0.13407 -0.12992 -0.07135 -0.04676 -0.04351 -0.04187 0.06018 0.07683 0.07980 0.09170 0.09791 0.11216 0.11659 0.12279 0.12601 0.13552 0.14295 0.14523 0.14758 0.15361 0.16254 0.16864 0.18717 0.19559 0.20076 0.20825 0.21298 0.21928 0.23116 0.24033 0.24602 0.25536 0.26420 0.27449 0.27832 0.28278 0.29694 0.30088 0.30643 0.30908 0.31682 0.32526 0.33125 0.34276 0.34637 0.35105 0.35370 0.36226 0.36580 0.36762 0.37888 0.37984 0.38756 0.39168 0.39612 0.39887 0.40330 0.41238 0.41828 0.42726 0.44105 0.45319 0.46130 0.47102 0.49445 0.50618 0.51191 0.52588 0.53284 0.54927 0.55735 0.56624 0.58170 0.60253 0.61256 0.61584 0.61795 0.62197 0.63845 0.64356 0.65670 0.68086 0.69019 0.69552 0.71661 0.72386 0.74813 0.75057 0.77369 0.81444 0.82996 0.85778 0.86248 0.89086 0.89835 0.91518 0.92695 0.93220 0.96247 0.99308 1.00506 1.01680 1.04052 1.05030 1.07451 1.11416 1.12724 1.16788 1.18243 1.20262 1.21889 1.25954 1.28863 1.30910 1.34254 1.39945 1.44567 1.46140 1.49105 1.55851 1.77997 22.24811 22.30718 22.51866 22.54051 22.54248 22.57227 22.61294 22.62298 22.67041 22.68133 22.68443 22.76597 22.79838 31.34385 31.43083 31.51062 41.46447 41.58107 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 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0.15265 -0.03482 0.23521 1.17432 0.81405 0.75157 0.54846 0.92296 0.93876 0.78216 0.09082 0.12655 0.22835 1.17432 0.81403 0.75175 0.54765 0.92591 0.93445 0.78397 0.07605 0.11415 0.23203 1.17437 0.81415 0.75614 0.50602 0.91703 0.94344 0.76679 0.00346 0.10962 0.23406 1.17436 0.81404 0.75766 0.54007 0.93319 0.95090 0.74352 0.11104 0.12165 0.20564 1.17436 0.81403 0.75732 0.54153 0.92970 0.95508 0.74310 0.10491 0.12966 0.20467 0.51978 0.23389 0.51721 0.24365 0.51103 0.24743 0.51246 0.24887 0.51424 0.25198 0.52005 0.24328 0.51443 0.23250 0.51463 0.23708 0.51936 0.24268 0.50979 0.19744 0.50975 0.19787 -5.9155 -0.1971 0.6999 5.9600 -129.9778 -91.0742 -109.4075 1.8087 2.4303 -0.5233 -19.8247 19.0790 0.7457 1.8087 2.4303 -0.5233 -316.7269 14.6071 -2.9157 -20.4916 4.3102 25.9473 25.6418 -0.4556 1.6868 0.7258 -9077.4371 -853.6889 -171.1522 -10.7005 53.1727 -20.8007 -3.5735 -4.5568 1.3575 -1438.8153 -1413.9956 -193.6083 0.9212 8.6640 -0.8392 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 0 0 230.1579999999999 AuxInfo=1/0/N:11,13,16,8,10,14,15,17,18,6,9,12,7,4,3,5,1,2/E:(6,7)(8,9)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1,18.1/rA:29O1O1N2N2NC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s1s2;;s3s6;s6;s4;s7;s6;s5;s8;s9;s9;s10s13;s12s14;s12s15;s8;s10;s11;s11;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282455 0.000000 7.283285 6.954277 0.000000 6.397977 6.440491 1.311113 0.000000 1.292453 1.292675 6.428873 5.710233 0.000000 9.670603 9.143082 2.420739 3.595359 8.752028 0.000000 8.628351 8.379528 1.426915 2.311447 7.825021 1.433929 0.000000 10.997475 10.546398 3.714191 4.750020 10.119638 1.416230 2.439786 0.000000 5.021645 5.018728 2.302681 1.432684 4.281856 4.722684 3.607498 5.999289 0.000000 9.119294 9.197344 2.514680 2.772524 8.480507 2.487379 1.426566 2.824135 4.205048 0.000000 9.556903 8.680353 2.844161 4.155247 8.501134 1.515949 2.575043 2.548464 4.921488 3.884144 0.000000 2.380014 2.379780 4.971896 4.229154 1.481528 7.326087 6.356301 8.676777 2.800330 7.000222 7.176978 0.000000 11.382419 11.200405 4.246359 4.987356 10.629141 2.467460 2.821154 1.412794 6.372099 2.439509 3.854919 9.153764 0.000000 4.178428 4.800858 3.573417 2.406812 3.774736 5.968888 4.718229 7.156617 1.421435 4.987957 6.306586 2.421623 7.334717 0.000000 4.807740 4.176776 2.786124 2.536609 3.778609 4.996734 4.213004 6.386389 1.426501 5.146604 4.749807 2.428524 7.030547 2.466178 0.000000 10.516610 10.587142 3.781700 4.174213 9.883452 2.865772 2.452534 2.455050 5.606102 1.403408 4.381697 8.402889 1.418652 6.371019 6.501310 0.000000 2.773637 3.651923 4.754152 3.715651 2.493146 7.174883 6.007795 8.428918 2.454559 6.376787 7.321201 1.412892 8.692513 1.405644 2.847988 7.766488 0.000000 3.655857 2.775286 4.185314 3.794517 2.496704 6.379721 5.612047 7.777440 2.448951 6.496649 6.020519 1.416949 8.431173 2.836763 1.402057 7.868994 2.476842 0.000000 11.835431 11.227711 4.587998 5.717473 10.895447 2.169927 3.434747 1.095850 6.890671 3.919938 2.741753 9.483044 2.174340 8.113078 7.123848 3.445014 9.340781 8.486839 0.000000 8.499601 8.826131 2.742618 2.453616 7.988836 3.463401 2.169901 3.917815 3.819195 1.094171 4.743634 6.529361 3.444163 4.321485 4.984848 2.185867 5.727043 6.239518 5.013664 0.000000 9.093856 8.137519 2.827926 4.072937 8.010796 2.175067 2.898161 3.281307 4.655111 4.244432 1.104343 6.732901 4.503469 6.047189 4.337918 4.893300 6.969759 5.539640 3.510815 4.986342 0.000000 9.074723 8.122407 2.813565 4.056356 7.993225 2.175340 2.891410 3.287946 4.636764 4.240339 1.104160 6.714797 4.508811 6.026703 4.322791 4.894255 6.949295 5.524508 3.521256 4.979691 1.768663 0.000000 10.597397 9.617058 3.932758 5.242066 9.510807 2.167277 3.483765 2.634987 6.022120 4.654607 1.103189 8.220308 4.046252 7.409579 5.792491 4.877563 8.411970 7.017720 2.362706 5.609788 1.791622 1.791946 0.000000 12.461405 12.295991 5.341808 6.063531 11.721065 3.453807 3.916894 2.175781 7.458199 3.432412 4.723613 10.244480 1.095757 8.388651 8.125320 2.183414 9.757635 9.526254 2.498669 4.354664 5.399108 5.406752 4.718170 0.000000 4.860617 5.784509 3.867049 2.565308 4.673146 6.123049 4.756219 7.166988 2.165092 4.703213 6.704481 3.427418 7.131433 1.094162 3.445188 6.015736 2.184196 3.930389 8.189989 3.855424 6.534057 6.512912 7.798406 8.133864 0.000000 5.788817 4.855717 2.490363 2.781891 4.674632 4.340344 3.841223 5.756033 2.174211 5.000820 3.844930 3.433130 6.578415 3.447042 1.093471 6.262249 3.941065 2.181375 6.379560 5.075623 3.402003 3.391485 4.836732 7.656878 4.330297 0.000000 11.029395 11.290536 4.681003 4.852722 10.499579 3.960964 3.448110 3.446571 6.272506 2.172393 5.476864 9.030899 2.183924 6.851180 7.301199 1.095223 8.256665 8.630374 4.347487 2.529804 5.969430 5.970607 5.950237 2.515283 6.335831 7.170354 0.000000 2.427351 3.973060 5.726525 4.597234 2.689579 8.139179 6.908627 9.346091 3.457579 7.127152 8.366751 2.170329 9.506516 2.191009 3.940198 8.487230 1.092715 3.455737 10.293082 6.367171 8.027560 8.006071 9.462848 10.548612 2.554011 5.033469 8.873503 0.000000 3.970465 2.422591 4.893991 4.713693 2.686961 6.890210 6.305708 8.305799 3.454157 7.320491 6.301698 2.170109 9.092225 3.929330 2.186903 8.657578 3.452705 1.093215 8.912219 7.166402 5.761990 5.749960 7.210133 10.178840 5.023212 2.549882 9.482017 4.334992 0.000000 1.4663504 0.1471374 0.1338318 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7155 LenP2D= 23542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.62D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -815.079028036926 -815.138656995913 -0.059628958986 -813.619277717694 1.519379278218 -815.242381401309 -1.623103683615 -815.380830129151 -0.138448727842 -815.361964627477 0.018865501674 -815.444963703990 -0.082999076513 -815.470115157105 -0.025151453115 -815.472823905005 -0.002708747901 -815.474098768496 -0.001274863491 -815.474460637644 -0.000361869147 -815.474482881663 -0.000022244019 -815.474385668489 0.000097213174 -815.474385239918 0.000000428571 -815.474385962837 -0.000000722919 -815.474385979162 -0.000000016325 -815.474386157558 -0.000000178396 -815.474386181158 -0.000000023600 -815.474386182493 -0.000000001335 -815.474386182620 -0.000000000127 -815.474386182614 0.000000000006 -815.474386183 21 8.130431791498e+02 -4.232197442816e+03 1.438081515113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.32733763e+00 -7.75647140e-02 2.75358410e-01 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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.019921282 0.047961963 -0.004467396 0.017109330 -0.049318363 -0.000872460 -0.014425084 -0.003175730 -0.036859373 0.021506261 0.000530056 0.034882846 0.002283230 -0.000030616 -0.000322909 -0.001522792 -0.021104018 -0.002377570 -0.033346397 0.009171465 -0.004927424 -0.008180506 0.003393678 0.000537707 0.014599906 0.000640367 0.007475665 0.002622578 0.013055084 -0.001537046 0.003074473 -0.007267991 -0.001759995 -0.022831748 0.000815385 0.003533042 -0.013690762 0.001007968 0.002216984 0.005379781 0.012220178 0.000827986 0.004260124 -0.012287267 0.001784733 -0.004473677 0.008643167 -0.000069099 -0.001889359 0.017829311 0.000251952 -0.003125190 -0.017626013 0.001600400 -0.000298300 -0.006419467 0.000332328 0.004837523 0.003934849 -0.001092999 0.007317584 -0.001709330 -0.003658391 0.006742825 -0.003639350 0.004099501 -0.003772181 -0.002589166 0.001096122 -0.006384923 0.000528160 0.000834080 -0.003548277 0.003753760 0.000456451 -0.003741731 -0.003633187 0.000707006 -0.002186375 0.005830773 0.000287860 0.006912491 0.000509008 -0.001518941 0.006849912 -0.001024676 -0.001461057 0.049318363 0.012352387 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -815.519988313695 -815.520099197588 -0.000110883893 -815.520097292715 0.000001904873 -815.520099741858 -0.000002449143 -815.520238102137 -0.000138360279 -815.520235946257 0.000002155880 -815.520238412038 -0.000002465781 -815.520238380747 0.000000031291 -815.520238479277 -0.000000098530 -815.520238490464 -0.000000011187 -815.520238490852 -0.000000000387 -815.520238490976 -0.000000000124 -815.520238491002 -0.000000000026 -815.520238491 13 8.116931920415e+02 -4.169748180833e+03 1.408078709186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 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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 H 1S 2S 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 28 H 1S 2S 29 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|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|28 H 1S|2S|29 H 1S|2S 1.13276 0.85882 0.99135 0.93075 1.21180 1.03264 1.04059 0.36681 0.27169 0.37194 1.13276 0.85882 0.99141 0.93059 1.31681 0.92929 1.03885 0.42341 0.21558 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0.55236 0.93240 0.93747 0.74440 0.02039 0.10677 0.21931 1.17441 0.81414 0.75478 0.53656 0.91565 0.93659 0.75620 -0.01784 0.10216 0.24470 1.17438 0.81407 0.75611 0.55795 0.94234 0.93193 0.74113 0.11025 0.09541 0.21495 1.17439 0.81404 0.75528 0.56773 0.92534 0.94804 0.74027 0.07122 0.12151 0.21792 0.51569 0.24406 0.50943 0.21315 0.50601 0.25061 0.50606 0.25036 0.51154 0.27002 0.51500 0.25085 0.51018 0.22726 0.50818 0.20979 0.51465 0.25037 0.50625 0.20417 0.50612 0.20720 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 28 29 O O N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.209174 -0.208793 -0.082695 -0.114622 0.022578 0.376765 -0.005857 -0.389217 0.173876 -0.284939 -0.788690 0.383345 -0.219215 -0.318918 -0.255920 -0.217349 -0.338506 -0.335733 0.240249 0.277420 0.243375 0.243578 0.218445 0.234150 0.262558 0.282031 0.234985 0.289586 0.286688 0.00000 -2.77550714e+00 3.75374388e-02 7.15038277e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.0546 0.0954 0.1817 7.0576 -123.8405 -93.6655 -106.9615 3.8146 0.6318 0.5788 -15.6847 14.4903 1.1943 3.8146 0.6318 0.5788 -384.1966 14.0867 -2.7710 -23.1624 15.4141 11.1228 19.9843 -0.4388 1.0376 -2.4317 -9656.0994 -959.4359 -124.5293 -74.3752 124.7978 -90.2746 -15.1967 105.8701 -22.3173 -1549.3328 -1513.9021 -204.7804 -3.0090 33.2654 -37.1428 0 -815.5202385 6.268E-9 3.047E-5 -11.6611724,10.7732084,0.887964,2.8360746,0.4697179,0.4303591 C01 [X(C13H11N3O2)] -2.7755071 0.0375374 0.0715038 @ -0.000031114 -0.000024664 -0.000009133 -0.000019832 0.000045955 -0.000001024 0.000025016 -0.000011610 0.000008479 -0.000095466 0.000021473 -0.000001130 0.000111352 -0.000014866 -0.000000407 -0.000003160 0.000017633 -0.000000447 -0.000014056 0.000011885 -0.000006798 0.000008952 -0.000008799 0.000005002 0.000145189 -0.000054547 -0.000007604 0.000026001 -0.000028598 0.000003856 0.000008304 -0.000010328 -0.000000371 -0.000094090 -0.000013429 -0.000000045 -0.000001235 0.000009128 -0.000000770 -0.000032568 0.000011969 0.000001705 -0.000085526 0.000043026 0.000004871 -0.000022606 -0.000010537 0.000006598 0.000013830 -0.000009861 0.000002793 0.000069065 0.000027346 -0.000010481 0.000001182 -0.000004432 0.000001528 -0.000014432 0.000007334 0.000004887 -0.000000019 0.000002886 -0.000002305 -0.000000511 -0.000002399 -0.000001397 0.000000793 -0.000001953 -0.000001526 0.000000837 -0.000005248 0.000004324 0.000004525 -0.000000307 0.000003352 0.000010104 -0.000003313 -0.000004435 0.000004468 0.000000271 0.000005759 -0.000005925 0.000006766 -0.000001561 -0.000009075 -0.000000783 -0.000003718 230.1579999999999 AuxInfo=1/0/N:11,13,16,8,10,14,15,17,18,6,9,12,7,4,3,5,1,2/E:(6,7)(8,9)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1,18.1/rA:29O1O1N2N2NC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s1s2;;s3s6;s6;s4;s7;s6;s5;s8;s9;s9;s10s13;s12s14;s12s15;s8;s10;s11;s11;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000023451 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H11N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.1579999999999 0 1 AuxInfo=1/0/N:11,13,16,8,10,14,15,17,18,6,9,12,7,4,3,5,1,2/E:(6,7)(8,9)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1,18.1/rA:29O1O1N2N2NC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s1s2;;s3s6;s6;s4;s7;s6;s5;s8;s9;s9;s10s13;s12s14;s12s15;s8;s10;s11;s11;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9389.inp" -scrdir="/scratch/" chk=000023451-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 000023451 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000132 0.000039 0.033518 0.008488 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.255979e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1134.4560689895 202 476 202 63 63 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 29 29 29 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 0 0 230.1579999999999 AuxInfo=1/0/N:11,13,16,8,10,14,15,17,18,6,9,12,7,4,3,5,1,2/E:(6,7)(8,9)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1,18.1/rA:29O1O1N2N2NC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s1s2;;s3s6;s6;s4;s7;s6;s5;s8;s9;s9;s10s13;s12s14;s12s15;s8;s10;s11;s11;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282454 0.000000 7.283285 6.954277 0.000000 6.397977 6.440491 1.311113 0.000000 1.292453 1.292675 6.428873 5.710233 0.000000 9.670603 9.143081 2.420739 3.595359 8.752027 0.000000 8.628351 8.379528 1.426914 2.311447 7.825021 1.433929 0.000000 10.997475 10.546398 3.714191 4.750020 10.119638 1.416231 2.439786 0.000000 5.021646 5.018728 2.302681 1.432683 4.281856 4.722683 3.607498 5.999289 0.000000 9.119294 9.197344 2.514679 2.772524 8.480507 2.487379 1.426566 2.824134 4.205047 0.000000 9.556904 8.680353 2.844162 4.155248 8.501135 1.515949 2.575043 2.548464 4.921489 3.884144 0.000000 2.380014 2.379780 4.971896 4.229153 1.481528 7.326086 6.356301 8.676777 2.800330 7.000221 7.176977 0.000000 11.382419 11.200405 4.246359 4.987356 10.629140 2.467460 2.821153 1.412794 6.372099 2.439508 3.854919 9.153764 0.000000 4.178428 4.800858 3.573418 2.406812 3.774736 5.968888 4.718229 7.156617 1.421435 4.987957 6.306587 2.421623 7.334716 0.000000 4.807740 4.176776 2.786124 2.536609 3.778609 4.996733 4.213003 6.386389 1.426501 5.146603 4.749807 2.428524 7.030546 2.466179 0.000000 10.516610 10.587142 3.781699 4.174213 9.883452 2.865773 2.452534 2.455050 5.606101 1.403408 4.381697 8.402888 1.418652 6.371019 6.501310 0.000000 2.773637 3.651922 4.754152 3.715651 2.493145 7.174883 6.007795 8.428918 2.454560 6.376787 7.321202 1.412892 8.692513 1.405644 2.847988 7.766488 0.000000 3.655857 2.775286 4.185314 3.794517 2.496703 6.379720 5.612047 7.777440 2.448951 6.496649 6.020519 1.416949 8.431173 2.836762 1.402058 7.868994 2.476842 0.000000 11.835431 11.227711 4.587998 5.717474 10.895446 2.169928 3.434747 1.095850 6.890671 3.919937 2.741753 9.483043 2.174340 8.113078 7.123848 3.445014 9.340781 8.486839 0.000000 8.499602 8.826131 2.742618 2.453616 7.988836 3.463401 2.169902 3.917815 3.819195 1.094172 4.743635 6.529361 3.444162 4.321485 4.984847 2.185867 5.727043 6.239518 5.013664 0.000000 9.093856 8.137519 2.827926 4.072937 8.010795 2.175067 2.898160 3.281307 4.655111 4.244431 1.104344 6.732900 4.503469 6.047189 4.337918 4.893300 6.969759 5.539640 3.510815 4.986342 0.000000 9.074723 8.122407 2.813565 4.056356 7.993225 2.175340 2.891410 3.287946 4.636764 4.240339 1.104160 6.714796 4.508811 6.026704 4.322790 4.894255 6.949295 5.524508 3.521256 4.979692 1.768664 0.000000 10.597397 9.617057 3.932758 5.242067 9.510807 2.167277 3.483765 2.634987 6.022120 4.654606 1.103189 8.220307 4.046253 7.409579 5.792491 4.877564 8.411970 7.017720 2.362707 5.609788 1.791622 1.791946 0.000000 12.461406 12.295991 5.341808 6.063531 11.721065 3.453808 3.916895 2.175781 7.458199 3.432412 4.723614 10.244479 1.095757 8.388651 8.125320 2.183415 9.757636 9.526254 2.498669 4.354664 5.399109 5.406752 4.718171 0.000000 4.860618 5.784509 3.867049 2.565307 4.673146 6.123048 4.756218 7.166988 2.165092 4.703213 6.704481 3.427418 7.131432 1.094162 3.445188 6.015735 2.184197 3.930388 8.189988 3.855423 6.534056 6.512912 7.798405 8.133863 0.000000 5.788817 4.855717 2.490364 2.781891 4.674631 4.340344 3.841223 5.756033 2.174212 5.000820 3.844931 3.433130 6.578415 3.447043 1.093471 6.262249 3.941066 2.181375 6.379561 5.075623 3.402003 3.391485 4.836732 7.656878 4.330298 0.000000 11.029395 11.290536 4.681003 4.852722 10.499579 3.960964 3.448110 3.446570 6.272506 2.172393 5.476864 9.030898 2.183923 6.851180 7.301198 1.095222 8.256665 8.630374 4.347486 2.529804 5.969430 5.970607 5.950237 2.515283 6.335830 7.170354 0.000000 2.427352 3.973060 5.726525 4.597233 2.689579 8.139178 6.908626 9.346090 3.457578 7.127152 8.366751 2.170330 9.506515 2.191009 3.940199 8.487229 1.092715 3.455737 10.293081 6.367170 8.027559 8.006071 9.462848 10.548612 2.554011 5.033469 8.873503 0.000000 3.970465 2.422591 4.893991 4.713693 2.686961 6.890210 6.305708 8.305799 3.454157 7.320491 6.301698 2.170108 9.092225 3.929330 2.186904 8.657578 3.452705 1.093216 8.912219 7.166403 5.761990 5.749960 7.210133 10.178840 5.023212 2.549882 9.482017 4.334992 0.000000 C13H11N3O2 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 0 0 230.1579999999999 AuxInfo=1/0/N:11,13,16,8,10,14,15,17,18,6,9,12,7,4,3,5,1,2/E:(6,7)(8,9)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1,18.1/rA:29O1O1N2N2NC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s1s2;;s3s6;s6;s4;s7;s6;s5;s8;s9;s9;s10s13;s12s14;s12s15;s8;s10;s11;s11;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4663505 0.1471374 0.1338318 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= 8515 NPrTT= 44367 LenC2= 7155 LenP2D= 23542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.62D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -815.129430179504 -815.156148403927 -0.026718224423 -808.800883335725 6.355265068202 -815.111019806930 -6.310136471205 -815.399724657856 -0.288704850926 -815.366758286091 0.032966371764 -815.475178188727 -0.108419902636 -815.516921621679 -0.041743432952 -815.518988523091 -0.002066901412 -815.519712491234 -0.000723968143 -815.519996600113 -0.000284108879 -815.520114164167 -0.000117564054 -815.520165447571 -0.000051283404 -815.520175293937 -0.000009846366 -815.520176899350 -0.000001605412 -815.520223328616 -0.000046429266 -815.520223476055 -0.000000147439 -815.520223399537 0.000000076518 -815.520223512090 -0.000000112552 -815.520223532543 -0.000000020453 -815.520223540595 -0.000000008052 -815.520223540704 -0.000000000109 -815.520223540772 -0.000000000068 -815.520223540780 -0.000000000008 -815.520223541 24 8.116932125511e+02 -4.169748111965e+03 1.408078606883e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 402653184 MDV= 192312653 LenX= 192312653 LenY= 192271408 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388136. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.73D-15 1.11D-09 XBig12= 2.30D+03 4.43D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.73D-15 1.11D-09 XBig12= 6.60D+02 7.00D+00. 87 vectors produced by pass 2 Test12= 9.73D-15 1.11D-09 XBig12= 2.23D+00 1.72D-01. 87 vectors produced by pass 3 Test12= 9.73D-15 1.11D-09 XBig12= 1.84D-03 4.94D-03. 76 vectors produced by pass 4 Test12= 9.73D-15 1.11D-09 XBig12= 4.04D-07 9.22D-05. 19 vectors produced by pass 5 Test12= 9.73D-15 1.11D-09 XBig12= 6.96D-11 1.84D-06. 2 vectors produced by pass 6 Test12= 9.73D-15 1.11D-09 XBig12= 1.34D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 445 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 436.973 -0.970 177.486 -0.087 -0.115 67.557 924.134 27.097 441.391 -0.319 -0.668 102.469 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1662.200S 2017-04-28T00:09:03.000+02:00 -18.80099 -18.80091 -14.21179 -14.05850 -14.05656 -9.98233 -9.96741 -9.95258 -9.94442 -9.94434 -9.94172 -9.93957 -9.93740 -9.93133 -9.92619 -9.92516 -9.92400 -9.90294 -1.10967 -0.96065 -0.95433 -0.82673 -0.80427 -0.76302 -0.72408 -0.71382 -0.71118 -0.66891 -0.63535 -0.61055 -0.58726 -0.56239 -0.54289 -0.52785 -0.49996 -0.48295 -0.46946 -0.45814 -0.45085 -0.43418 -0.42667 -0.42081 -0.40914 -0.40485 -0.40296 -0.38755 -0.38295 -0.38064 -0.35967 -0.35102 -0.34449 -0.33665 -0.32680 -0.31966 -0.31704 -0.27524 -0.27092 -0.26073 -0.25782 -0.24143 -0.23907 -0.22825 -0.19802 -0.15203 -0.12107 -0.06921 -0.05379 -0.04417 -0.01912 0.05402 0.07666 0.07893 0.08989 0.09704 0.10092 0.11933 0.12042 0.12579 0.13250 0.13833 0.14232 0.14539 0.15018 0.15937 0.16428 0.16783 0.17939 0.18921 0.20091 0.20799 0.21108 0.23564 0.24431 0.24961 0.24987 0.26099 0.26831 0.27287 0.28142 0.29013 0.30449 0.30734 0.30803 0.31409 0.32643 0.32898 0.33270 0.33432 0.34953 0.35400 0.35521 0.35753 0.36374 0.37104 0.37725 0.38524 0.38540 0.39216 0.39528 0.39895 0.40489 0.41379 0.41801 0.42127 0.43277 0.44151 0.46109 0.48219 0.48899 0.49061 0.52109 0.53622 0.54214 0.55094 0.57199 0.58449 0.59243 0.60152 0.60337 0.61297 0.61557 0.62430 0.62840 0.65743 0.66726 0.67542 0.67726 0.69106 0.70098 0.73372 0.75750 0.81197 0.82198 0.85932 0.88198 0.88986 0.89674 0.90225 0.92948 0.94665 0.96245 0.98328 0.99797 1.00532 1.02485 1.05228 1.06407 1.07395 1.09850 1.13310 1.16101 1.18570 1.20464 1.23000 1.27711 1.29176 1.31784 1.35766 1.43766 1.44865 1.48381 1.53421 1.56258 1.74221 22.23587 22.27665 22.51214 22.52693 22.54253 22.55459 22.59472 22.62134 22.64483 22.67081 22.68114 22.74146 22.75898 31.34111 31.46641 31.58487 41.44645 41.55333 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 28 29 O O N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.209176 -0.208795 -0.082683 -0.114608 0.022586 0.376712 -0.005870 -0.389210 0.173820 -0.284861 -0.788653 0.383349 -0.219206 -0.318926 -0.255873 -0.217356 -0.338485 -0.335766 0.240248 0.277398 0.243360 0.243569 0.218439 0.234150 0.262559 0.282028 0.234986 0.289570 0.286697 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 O O N N N C C C C C C C C C C C C C -0.209176 -0.208795 -0.082683 -0.114608 0.022586 0.376712 -0.005870 -0.148963 0.173820 -0.007463 -0.083284 0.383349 0.014943 -0.056367 0.026154 0.017629 -0.048916 -0.049069 0.00000 2.77417340e+00 -1.17546763e-01 -3.82421940e-04 4.36973152e+02 -9.69792306e-01 1.77486286e+02 -8.74905371e-02 -1.15071323e-01 6.75566005e+01 -8.2804 -4.2012 -0.0007 -0.0004 0.0004 6.3766 16.6171 38.4762 55.4389 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 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|A|A|A|A|A|A 16.5983 38.4731 55.4385 66.1866 90.1638 96.4940 159.7298 170.0762 186.6974 196.6446 265.0277 270.1615 335.3910 363.5490 412.4958 425.6614 450.8870 491.0443 495.6070 511.3989 543.7428 555.3612 586.5718 623.5038 662.7492 666.8556 721.2590 748.7379 752.3944 784.8506 788.8671 834.2366 851.2362 881.7284 884.6128 897.3277 972.2158 985.3636 994.7194 995.8591 1000.8484 1008.1981 1039.0605 1045.5785 1089.5396 1095.2090 1105.1216 1144.5770 1170.6982 1177.0000 1201.5413 1212.2145 1233.3773 1279.7662 1285.0045 1344.4913 1361.0909 1382.9272 1400.4213 1405.7488 1422.0057 1428.6536 1459.7577 1461.9818 1471.9013 1476.0764 1576.0383 1584.0761 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