Gaussian 09 GINC-KIMIK2023 CBGUSER 000292346 EM64L-G09RevD.01 10-Apr-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 176.13049999999993 0 1 AuxInfo=1/0/N:8,6,14,12,13,9,10,7,4,5,11,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:26ON2NC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7;s7;s1s2s3;s9;s10;s12s13;s6;s6;s8;s8;s8;s9;s10;s12;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14735.inp" -scrdir="/scratch/" chk=000292346.chk nprocshared=4 mem=7GB #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 000292346 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 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 (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 1 1 2 2 3 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 4 11 5 11 11 25 26 5 6 7 8 15 16 9 10 17 18 19 12 20 13 21 14 22 14 23 24 1.4158 1.4171 1.4261 1.3337 1.3933 1.0173 1.0147 1.3804 1.4766 1.462 1.5276 1.1144 1.113 1.4054 1.4067 1.0987 1.0955 1.0977 1.3972 1.088 1.3959 1.092 1.3981 1.0885 1.3992 1.0889 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 11 11 25 1 1 5 2 2 4 4 4 4 8 8 15 5 5 9 6 6 6 17 17 18 7 7 12 7 7 13 1 1 2 9 9 14 10 10 14 12 12 13 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 11 11 25 26 26 5 6 6 4 7 7 8 15 16 15 16 16 9 10 10 17 18 19 18 19 19 12 20 20 13 21 21 2 3 3 14 22 22 14 23 23 13 24 24 104.1149 105.5612 114.5989 115.0056 113.0765 108.4139 113.8155 137.7592 109.0307 120.7744 130.1947 111.5505 109.5752 109.6697 109.9511 110.3096 105.6123 120.4055 119.959 119.6355 111.6377 111.2123 111.4086 107.7422 106.9722 107.6495 119.9713 120.1901 119.8357 119.9875 119.5419 120.4691 112.8742 114.8545 132.083 120.27 119.7756 119.954 120.2573 119.7811 119.9614 119.875 120.0864 120.0382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 4 4 11 11 5 5 25 25 26 26 1 1 6 6 1 1 1 5 5 5 2 2 4 4 4 4 4 15 15 15 16 16 16 5 5 10 10 5 5 9 9 7 7 20 20 7 7 21 21 9 9 22 22 10 10 23 23 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 4 4 11 11 5 5 11 11 11 11 11 11 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 6 2 3 4 7 1 3 1 2 1 2 2 7 2 7 8 15 16 8 15 16 9 10 9 10 17 18 19 17 18 19 17 18 19 12 20 12 20 13 21 13 21 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 24 -0.5421 178.4529 0.7518 -174.8732 0.2685 -179.595 -0.6409 174.0078 -160.0427 25.3914 -26.4754 158.9587 0.19 -179.9635 -178.4423 1.4042 -119.749 2.2432 117.739 58.8325 -179.1753 -63.6795 -150.2395 29.7594 29.9294 -150.0717 -58.6905 -179.0635 60.837 179.5344 59.1614 -60.9381 63.4536 -56.9194 -177.0189 -179.3925 1.2319 0.6087 -178.767 179.3963 -1.0459 -0.6049 178.953 -0.1736 -179.9788 179.2043 -0.6009 0.1656 -179.9404 -179.3881 0.5059 -0.2684 179.9492 179.5364 -0.2459 0.2723 -179.9452 -179.6215 0.161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5496 LenP2D= 18846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.46D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00398 0.00492 0.00917 0.01262 0.01588 0.01805 0.01879 0.02031 0.02067 0.02096 0.02104 0.02114 0.02118 0.02120 0.02142 0.02171 0.03245 0.04072 0.04610 0.05540 0.05598 0.05630 0.09844 0.13089 0.15635 0.15864 0.15964 0.16000 0.16001 0.16012 0.16056 0.16074 0.16140 0.16484 0.20974 0.22007 0.22012 0.23439 0.23609 0.24913 0.25031 0.25485 0.28973 0.29859 0.32208 0.32306 0.33877 0.34071 0.34326 0.34364 0.34621 0.34960 0.35016 0.35197 0.36225 0.37302 0.38125 0.40089 0.40377 0.41660 0.42981 0.43351 0.44862 0.45086 0.45348 0.45996 0.46009 0.47688 0.53515 0.58968 0.59639 RFO step: Lambda=-9.92357543D-09. 1 2 0.00062855 0.00000027 0.00000022 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 2.72558 2.66872 2.71364 2.50224 2.59169 1.91746 1.91730 2.62587 2.82776 2.78262 2.93666 2.09173 2.08825 2.68994 2.68968 2.08797 2.08880 2.08629 2.66637 2.06850 2.66379 2.06782 2.67291 2.07135 2.67437 2.07117 2.07066 1.81460 1.83104 2.07216 2.10254 2.10849 1.86718 2.01214 2.40365 1.91741 2.08910 2.27657 1.98804 1.89368 1.89755 1.90244 1.91869 1.85893 2.14251 2.07335 2.06727 1.94037 1.93040 1.92956 1.89107 1.88137 1.88940 2.10574 2.09865 2.07838 2.10745 2.06173 2.11400 1.99440 2.03312 2.25566 2.10183 2.08749 2.09379 2.10098 2.08871 2.09350 2.08283 2.09918 2.10112 0.01099 -3.11242 -0.00142 -3.13988 0.01547 -3.14017 -0.00836 3.12961 3.12735 -0.01056 -0.01696 3.12832 -0.01655 3.14107 3.10061 -0.02495 -1.46065 0.66154 2.67658 1.70678 -2.45421 -0.43917 2.85032 -0.27987 -0.30863 2.84436 -1.05746 3.12402 1.03149 3.10840 1.00668 -1.08584 1.07691 -1.02480 -3.11733 3.12873 -0.04415 -0.02423 3.08608 -3.13130 0.01399 0.02120 -3.11669 0.01028 3.13841 -3.10039 0.02775 -0.00416 3.13888 3.13361 -0.00653 0.00719 3.13816 -3.12090 0.01008 -0.01023 -3.14119 3.12990 -0.00106 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 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 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00003 0.00003 0.00000 0.00003 0.00002 0.00004 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00006 -0.00004 -0.00001 -0.00006 0.00006 -0.00001 -0.00003 0.00004 -0.00005 -0.00002 0.00004 0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00000 -0.00002 -0.00006 0.00009 0.00003 0.00007 0.00000 -0.00003 -0.00010 -0.00013 0.00006 -0.00010 0.00002 -0.00015 -0.00088 -0.00090 -0.00091 -0.00083 -0.00085 -0.00086 0.00037 0.00033 0.00055 0.00051 -0.00009 -0.00007 -0.00007 -0.00005 -0.00002 -0.00003 -0.00006 -0.00003 -0.00004 0.00005 0.00005 0.00008 0.00009 -0.00007 -0.00004 -0.00010 -0.00007 -0.00002 0.00000 -0.00002 -0.00001 0.00005 0.00007 0.00002 0.00004 -0.00004 -0.00001 -0.00005 -0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00007 0.00000 0.00003 0.00000 -0.00004 -0.00003 -0.00003 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00006 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00001 0.00001 -0.00009 0.00003 0.00001 -0.00006 0.00010 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00006 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00007 0.00004 0.00003 0.00004 0.00005 -0.00005 -0.00004 -0.00034 -0.00035 -0.00011 -0.00012 -0.00002 -0.00003 -0.00012 -0.00014 -0.00007 -0.00012 -0.00003 0.00004 0.00000 0.00008 -0.00009 0.00001 -0.00008 0.00002 -0.00012 -0.00014 -0.00013 -0.00002 -0.00004 -0.00003 -0.00011 -0.00013 -0.00013 0.00001 -0.00001 -0.00009 -0.00011 0.00005 -0.00005 0.00015 0.00005 -0.00003 0.00000 -0.00001 0.00002 -0.00010 -0.00010 0.00001 0.00001 0.00009 0.00001 0.00006 -0.00002 -0.00002 0.00006 -0.00002 0.00006 0.00008 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00005 0.00001 0.00005 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 0.00007 -0.00004 0.00009 -0.00005 -0.00002 -0.00006 0.00008 -0.00003 0.00001 0.00002 -0.00004 -0.00011 0.00007 0.00003 -0.00003 0.00009 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00005 0.00001 0.00004 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00007 0.00008 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00006 0.00004 0.00000 -0.00002 0.00014 -0.00001 0.00003 -0.00033 -0.00038 -0.00021 -0.00025 0.00005 -0.00014 -0.00011 -0.00029 -0.00095 -0.00102 -0.00094 -0.00079 -0.00086 -0.00078 0.00027 0.00034 0.00047 0.00053 -0.00021 -0.00021 -0.00021 -0.00006 -0.00006 -0.00006 -0.00017 -0.00017 -0.00017 0.00006 0.00004 -0.00001 -0.00002 -0.00001 -0.00009 0.00005 -0.00002 -0.00005 0.00000 -0.00003 0.00002 -0.00005 -0.00003 0.00003 0.00005 0.00005 0.00000 0.00000 -0.00005 0.00000 0.00005 -0.00002 0.00003 2.72567 2.66872 2.71367 2.50223 2.59169 1.91746 1.91730 2.62585 2.82781 2.78263 2.93672 2.09170 2.08825 2.68996 2.68967 2.08797 2.08881 2.08629 2.66637 2.06849 2.66381 2.06782 2.67292 2.07136 2.67438 2.07118 2.07067 1.81465 1.83111 2.07212 2.10262 2.10844 1.86716 2.01208 2.40373 1.91738 2.08911 2.27659 1.98801 1.89357 1.89762 1.90247 1.91866 1.85901 2.14251 2.07335 2.06727 1.94034 1.93040 1.92951 1.89108 1.88141 1.88943 2.10574 2.09866 2.07836 2.10746 2.06174 2.11398 1.99433 2.03320 2.25564 2.10182 2.08749 2.09380 2.10098 2.08870 2.09350 2.08283 2.09919 2.10111 0.01094 -3.11236 -0.00138 -3.13988 0.01545 -3.14003 -0.00837 3.12964 3.12701 -0.01093 -0.01717 3.12807 -0.01651 3.14094 3.10050 -0.02524 -1.46160 0.66052 2.67564 1.70600 -2.45507 -0.43994 2.85059 -0.27953 -0.30816 2.84490 -1.05767 3.12381 1.03128 3.10833 1.00662 -1.08590 1.07674 -1.02497 -3.11749 3.12879 -0.04411 -0.02423 3.08606 -3.13131 0.01391 0.02125 -3.11671 0.01023 3.13841 -3.10041 0.02776 -0.00421 3.13885 3.13364 -0.00648 0.00724 3.13816 -3.12089 0.01003 -0.01023 -3.14114 3.12988 -0.00102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.003105 0.000629 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.108868e-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 1 1 2 2 3 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 4 11 5 11 11 25 26 5 6 7 8 15 16 9 10 17 18 19 12 20 13 21 14 22 14 23 24 1.4423 1.4122 1.436 1.3241 1.3715 1.0147 1.0146 1.3896 1.4964 1.4725 1.554 1.1069 1.1051 1.4235 1.4233 1.1049 1.1053 1.104 1.411 1.0946 1.4096 1.0942 1.4144 1.0961 1.4152 1.096 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 11 11 25 1 1 5 2 2 4 4 4 4 8 8 15 5 5 9 6 6 6 17 17 18 7 7 12 7 7 13 1 1 2 9 9 14 10 10 14 12 12 13 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 11 11 25 26 26 5 6 6 4 7 7 8 15 16 15 16 16 9 10 10 17 18 19 18 19 19 12 20 20 13 21 21 2 3 3 14 22 22 14 23 23 13 24 24 103.9691 104.9107 118.726 120.4665 120.8073 106.9814 115.2873 137.7192 109.8594 119.6966 130.4379 113.9065 108.5 108.7214 109.0016 109.9327 106.5086 122.7568 118.7941 118.446 111.1748 110.604 110.5557 108.3502 107.7943 108.2546 120.6499 120.2439 119.0824 120.7482 118.1284 121.123 114.2708 116.4893 129.2395 120.4258 119.6043 119.9654 120.3773 119.6741 119.9485 119.3375 120.2743 120.3854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 4 4 11 11 5 5 25 25 26 26 1 1 6 6 1 1 1 5 5 5 2 2 4 4 4 4 4 15 15 15 16 16 16 5 5 10 10 5 5 9 9 7 7 20 20 7 7 21 21 9 9 22 22 10 10 23 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 4 4 11 11 5 5 11 11 11 11 11 11 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 6 2 3 4 7 1 3 1 2 1 2 2 7 2 7 8 15 16 8 15 16 9 10 9 10 17 18 19 17 18 19 17 18 19 12 20 12 20 13 21 13 21 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 0.6298 -178.3287 -0.0815 -179.9019 0.8864 -179.9185 -0.479 179.3135 179.1838 -0.6049 -0.9716 179.2397 -0.9485 179.9702 177.6517 -1.4296 -83.6891 37.9034 153.3569 97.7915 -140.6159 -25.1625 163.3113 -16.0353 -17.6833 162.97 -60.5878 178.993 59.1 178.098 57.6788 -62.2142 61.7025 -58.7168 -178.6098 179.2632 -2.5295 -1.388 176.8194 -179.4104 0.8018 1.2145 -178.5733 0.5889 179.8178 -177.6391 1.5898 -0.2386 179.8446 179.5427 -0.374 0.4119 179.8034 -178.8142 0.5773 -0.5862 -179.977 179.3303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:8,6,14,12,13,9,10,7,4,5,11,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:26ON2NC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7;s7;s1s2s3;s9;s10;s12s13;s6;s6;s8;s8;s8;s9;s10;s12;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.292633 0.000000 2.368309 2.492146 0.000000 1.415833 2.285381 3.529060 0.000000 2.268199 1.426091 3.578428 1.380378 0.000000 2.423516 3.756818 4.771759 1.476635 2.665321 0.000000 3.705604 2.510931 4.925553 2.578342 1.462007 3.419480 0.000000 3.511737 4.495354 5.706762 2.484212 3.298019 1.527638 3.650428 0.000000 4.451014 3.738476 6.034170 3.123279 2.488443 3.413906 1.405376 3.558290 0.000000 4.688458 2.961417 5.402772 3.762919 2.483992 4.713606 1.406674 4.733412 2.430822 0.000000 1.417055 1.333728 1.393259 2.234093 2.198424 3.603300 3.587087 4.536713 4.652296 4.227298 0.000000 5.828960 4.899746 7.300842 4.499916 3.767178 4.691455 2.426764 4.575309 1.397211 2.799005 5.939098 0.000000 6.010519 4.337527 6.789388 4.962634 3.763421 5.702829 2.426989 5.534601 2.799368 1.395942 5.612745 2.421000 0.000000 6.493131 5.144042 7.628379 5.263335 4.266030 5.696349 2.804061 5.469371 2.424101 2.423787 6.343459 1.398104 1.399189 0.000000 2.434531 4.320422 4.750448 2.127212 3.487139 1.114407 4.447114 2.176550 4.507163 5.714808 3.818856 5.793623 6.771260 6.807321 0.000000 3.148150 4.243185 5.442175 2.127381 3.058183 1.113041 3.534585 2.180110 3.138428 4.922811 4.231256 4.342032 5.759553 5.524157 1.774374 0.000000 4.007741 4.422533 6.054470 2.756423 3.108699 2.185980 3.017420 1.098671 2.800420 3.983631 4.779857 3.638165 4.607311 4.463509 3.103193 2.560833 0.000000 4.388612 5.552238 6.655936 3.437619 4.329112 2.178251 4.587292 1.095479 4.244247 5.688497 5.528465 5.113842 6.358692 6.111252 2.520540 2.511278 1.772201 0.000000 3.489113 4.520027 5.462128 2.768984 3.551134 2.182412 4.066241 1.097736 4.285209 4.953552 4.439634 5.292699 5.844243 5.992234 2.535998 3.102006 1.765280 1.770398 0.000000 4.213891 4.043362 6.076553 2.872771 2.711567 2.799739 2.167202 3.163118 1.088032 3.419198 4.699143 2.156076 3.887311 3.408048 3.833813 2.247479 2.637307 3.693173 4.072133 0.000000 4.636510 2.650643 4.894545 3.999642 2.693939 5.150088 2.164707 5.219729 3.418342 1.091997 3.907595 3.890938 2.164958 3.415963 6.043145 5.526514 4.601417 6.249375 5.240553 4.319487 0.000000 6.548720 5.844956 8.180022 5.182907 4.641956 5.116960 3.412311 4.962705 2.155799 3.887467 6.802621 1.088472 3.407576 2.158507 6.178808 4.583513 4.059025 5.292593 5.799864 2.479083 4.979382 0.000000 6.834911 4.993159 7.355416 5.886940 4.637047 6.699788 3.413085 6.471435 3.888226 2.155040 6.291005 3.407822 1.088863 2.159885 7.748120 6.818054 5.539751 7.308528 6.675497 4.976148 2.490507 4.306987 0.000000 7.577881 6.206272 8.694439 6.332792 5.353967 6.688148 3.892007 6.369773 3.409560 3.408780 7.422610 2.159482 2.159945 1.087948 7.802251 6.460838 5.323957 6.920645 6.902435 4.305217 4.314031 2.486982 2.487591 0.000000 3.250224 2.743793 1.017285 4.266841 4.045777 5.601895 5.251624 6.542631 6.424505 5.542391 2.038630 7.611583 6.885371 7.814016 5.668281 6.189002 6.783397 7.526692 6.333535 6.568681 4.925468 8.529096 7.350384 8.848024 0.000000 2.495566 3.301763 1.014717 3.846221 4.194767 4.885456 5.612227 5.940157 6.592075 6.244170 2.041086 7.918148 7.631039 8.374587 4.640959 5.527823 6.440484 6.790312 5.713263 6.480164 5.822302 8.726481 8.259556 9.453107 1.695207 0.000000 1.1731123 0.4710789 0.3588068 -9.92768 -9.91074 -9.91036 -9.89843 -9.89797 -9.89683 -9.89643 -9.89298 -9.88260 -1.03141 -0.86174 -0.83460 -0.77873 -0.73193 -0.69079 -0.67329 -0.64811 -0.58918 -0.56360 -0.54966 -0.53029 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1.47406 1.50966 1.72354 22.32055 22.42435 22.47983 22.56636 22.57979 22.60578 22.64932 22.68716 22.70110 22.74466 22.80650 31.44893 31.55355 41.50896 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82546 -14.02968 -13.98827 -10.01490 -9.95091 -9.92768 -9.91074 -9.91036 -9.89843 -9.89797 -9.89683 -9.89643 -9.89298 -9.88260 -1.03141 -0.86174 -0.83460 -0.77873 -0.73193 -0.69079 -0.67329 -0.64811 -0.58918 -0.56360 -0.54966 -0.53029 -0.51958 -0.48283 -0.46451 -0.44838 -0.41968 -0.41616 -0.40743 -0.39425 -0.38978 -0.37246 -0.36858 -0.34687 -0.34371 -0.33136 -0.31544 -0.30629 -0.29939 -0.29630 -0.28569 -0.27097 -0.22606 -0.22140 -0.21868 -0.17314 -0.04714 -0.02955 -0.00996 0.03692 0.04612 0.08161 0.09015 0.10108 0.10861 0.11533 0.12209 0.13705 0.14499 0.14869 0.15115 0.16324 0.16453 0.18104 0.19142 0.19326 0.19597 0.21065 0.22400 0.22689 0.24295 0.25229 0.25923 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13242 0.85923 0.95868 0.89470 1.14328 1.08499 1.19068 0.32256 0.27787 0.40917 1.15976 0.83032 0.88157 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0.15228 0.17679 0.03446 0.50632 0.25626 0.51050 0.27316 0.51288 0.23741 0.51529 0.26592 0.51269 0.25848 0.52152 0.24394 0.51407 0.21917 0.52011 0.25133 0.51966 0.25097 0.51987 0.24932 0.49412 0.18548 0.49625 0.18570 1.6798 0.2471 -1.3378 2.1616 -65.4089 -77.9105 -81.4831 -7.8541 -2.3936 -4.4888 9.5253 -2.9763 -6.5489 -7.8541 -2.3936 -4.4888 26.0382 -28.0734 -26.6160 30.7326 -49.9394 -9.5865 -15.4186 -5.5803 -6.1500 4.6449 -2244.4743 -913.3882 -422.0598 -150.4590 -11.9645 -25.9026 159.4809 0.0705 170.9170 -515.5312 -536.0125 -218.6518 15.2018 21.5540 26.7974 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 0 176.13049999999993 AuxInfo=1/0/N:8,6,14,12,13,9,10,7,4,5,11,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:26ON2NC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7;s7;s1s2s3;s9;s10;s12s13;s6;s6;s8;s8;s8;s9;s10;s12;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.298912 0.000000 2.367079 2.435507 0.000000 1.442317 2.312715 3.539609 0.000000 2.276359 1.435995 3.544170 1.389550 0.000000 2.482596 3.802866 4.823945 1.496385 2.691986 0.000000 3.728402 2.515037 4.885021 2.598733 1.472499 3.453742 0.000000 3.291145 4.681038 5.533587 2.557118 3.633379 1.554016 4.279222 0.000000 4.529740 3.817904 6.071084 3.166034 2.542185 3.425213 1.423456 3.977411 0.000000 4.706326 2.890483 5.297116 3.815323 2.492602 4.818150 1.423320 5.691301 2.445851 0.000000 1.412226 1.324127 1.371465 2.249013 2.189503 3.644690 3.581574 4.460375 4.719592 4.174211 0.000000 5.918220 4.965962 7.324006 4.566255 3.828010 4.749307 2.462702 5.215233 1.410984 2.821140 5.999984 0.000000 6.053518 4.294163 6.696218 5.037157 3.794784 5.832773 2.462603 6.613345 2.822451 1.409619 5.580785 2.442336 0.000000 6.573288 5.166553 7.601169 5.349595 4.324867 5.812478 2.852985 6.422756 2.452123 2.451019 6.368458 1.414441 1.415217 0.000000 2.590778 4.325188 4.897537 2.124977 3.429610 1.106898 4.340000 2.181817 4.419524 5.624022 3.900272 5.713033 6.687408 6.732408 0.000000 3.364944 4.221748 5.610153 2.126454 2.913351 1.105055 3.220689 2.192487 2.886561 4.557447 4.343923 4.059326 5.376262 5.179398 1.772436 0.000000 3.766328 4.662337 5.834005 2.846015 3.553272 2.208216 3.916178 1.104905 3.437718 5.295212 4.691431 4.572999 6.090765 5.799936 3.108805 2.560113 0.000000 4.230266 5.719375 6.524561 3.503101 4.606575 2.201298 5.124271 1.105346 4.612557 6.547561 5.478505 5.716483 7.364468 7.017572 2.512675 2.532698 1.792092 0.000000 3.066883 4.732947 5.123906 2.824923 3.969302 2.199685 4.866754 1.104017 4.794779 6.223089 4.256852 6.088623 7.264265 7.216534 2.540613 3.109642 1.784722 1.790293 0.000000 4.327995 4.180508 6.183758 2.915188 2.787345 2.744308 2.189516 3.054142 1.094605 3.443938 4.824960 2.165748 3.916336 3.436011 3.780903 2.192717 2.501745 3.584082 3.970556 0.000000 4.610015 2.490981 4.715384 4.031172 2.668413 5.252268 2.166041 6.201939 3.429650 1.094243 3.787363 3.915191 2.186076 3.449093 5.944833 5.156967 5.905509 7.132390 6.586704 4.339769 0.000000 6.654071 5.937416 8.234909 5.249642 4.711696 5.154528 3.451729 5.423039 2.172648 3.917171 6.889363 1.096113 3.437589 2.179649 6.108498 4.370743 4.728338 5.740456 6.374359 2.484666 5.011139 0.000000 6.867429 4.918554 7.222561 5.966943 4.663916 6.852881 3.451782 7.671254 3.918441 2.172097 6.231663 3.437313 1.096018 2.180088 7.667684 6.418382 7.154048 8.444935 8.281759 5.012216 2.517866 4.346138 0.000000 7.667443 6.232689 8.668056 6.429588 5.420554 6.819002 3.948729 7.374503 3.445055 3.444716 7.452310 2.182660 2.184547 1.095746 7.734083 6.120682 6.707626 7.898918 8.204037 4.338416 4.358278 2.514354 2.516620 0.000000 3.291472 2.700169 1.014677 4.310039 4.030982 5.684746 5.212864 6.404888 6.501203 5.366109 2.061103 7.654920 6.717819 7.757468 5.829280 6.396572 6.602282 7.428607 6.026259 6.753970 4.620810 8.626006 7.103502 8.785737 0.000000 2.545825 3.320761 1.014593 3.924603 4.238980 5.002024 5.657755 5.619577 6.746566 6.200397 2.078790 8.059630 7.607841 8.443927 4.890939 5.893075 6.064080 6.533028 5.066791 6.725662 5.676373 8.915452 8.179392 9.524742 1.764503 0.000000 1.0903905 0.4693264 0.3365061 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 5886 NPrTT= 30220 LenC2= 5468 LenP2D= 18639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.34D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -610.022194352534 -610.061485968339 -0.039291615805 -610.222246162187 -0.160760193848 -609.660605080243 0.561641081945 -610.218936620752 -0.558331540509 -610.283811220641 -0.064874599889 -610.284133357928 -0.000322137287 -610.284224244803 -0.000090886875 -610.284240775777 -0.000016530974 -610.284213648500 0.000027127277 -610.284213565301 0.000000083199 -610.284213857113 -0.000000291812 -610.284213925780 -0.000000068667 -610.284213931150 -0.000000005370 -610.284213931478 -0.000000000328 -610.284213931536 -0.000000000058 -610.284213931539 -0.000000000003 -610.284213932 17 6.077220867253e+02 -3.099803373962e+03 1.042652008300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.60877990e-01 9.72182318e-02 -5.26323340e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.006800062 -0.007864267 0.005196812 0.014321274 -0.006934950 0.007181970 -0.011856729 -0.006679477 -0.008660960 0.002942654 -0.000044888 -0.005698673 0.006324924 -0.003756304 0.001575093 0.001159496 0.006928160 -0.014720528 0.011769750 0.000575795 -0.000976598 -0.005392262 0.008110920 0.003985040 -0.000841489 0.004039508 -0.004000603 0.004125487 -0.006055197 0.006420000 -0.004495222 0.002976097 0.002694230 -0.003632699 0.005314328 -0.008041938 -0.003558767 -0.004540668 0.007494864 -0.011249534 0.000110001 0.000906279 -0.005002889 -0.003507455 0.002600806 0.000897533 0.002741249 0.001965852 -0.003221104 -0.001064974 0.000111942 -0.000405122 0.005637790 -0.003523923 0.003408608 -0.000287764 0.003228333 0.002007828 0.001196330 -0.003905420 0.002282961 -0.000422097 0.000250328 -0.002797653 0.002115959 -0.003812520 -0.002320023 -0.001929936 0.003719118 -0.005434428 0.000150600 0.000148785 -0.002288163 -0.002771891 0.006840173 0.006455505 0.005963131 -0.000978462 0.014720528 0.005285834 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -610.293555290621 -610.293627446971 -0.000072156349 -610.293627521459 -0.000000074488 -610.293686141033 -0.000058619574 -610.293685910961 0.000000230072 -610.293686352416 -0.000000441456 -610.293686375822 -0.000000023405 -610.293686401941 -0.000000026120 -610.293686402445 -0.000000000504 -610.293686402484 -0.000000000039 -610.293686402478 0.000000000006 -610.293686402 11 6.072893669413e+02 -3.078185681302e+03 1.032173454035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 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 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.822752 -14.028399 -13.984002 -10.016887 -9.952007 -9.930543 -9.913213 -9.912615 -9.900262 -9.899912 -9.898606 -9.897796 -9.892123 -9.889952 -1.024149 -0.859559 -0.830159 -0.768666 -0.724865 -0.686017 -0.666342 -0.645452 -0.584923 -0.567592 -0.545151 -0.527298 -0.521741 -0.480585 -0.471804 -0.443748 -0.417885 -0.409605 -0.404840 -0.391954 -0.385483 -0.368630 -0.363272 -0.351226 -0.339468 -0.325107 -0.318030 -0.309547 -0.298390 -0.290970 -0.284662 -0.270816 -0.224725 -0.218828 -0.213176 -0.170468 -0.049859 -0.029535 -0.000993 0.041945 0.044505 0.075180 0.085309 0.102224 0.105213 0.113086 0.119824 0.134392 0.143881 0.147893 0.150038 0.162164 0.166077 0.175716 0.180501 0.189803 0.197628 0.209267 0.225227 0.226305 0.241354 0.248323 0.262667 0.265561 0.273226 0.279496 0.291400 0.298641 0.302930 0.313484 0.321394 0.337696 0.342723 0.346097 0.352434 0.360539 0.371378 0.379687 0.388751 0.398667 0.403287 0.410785 0.419584 0.423064 0.429657 0.444210 0.452851 0.453433 0.463592 0.488300 0.490312 0.512919 0.521141 0.533372 0.547864 0.577951 0.588172 0.606695 0.640064 0.656011 0.667436 0.674559 0.685406 0.694463 0.734993 0.745049 0.762368 0.778653 0.839462 0.854657 0.881980 0.919001 0.929416 0.941957 0.957294 0.980407 0.997695 1.004844 1.048545 1.055816 1.066010 1.096744 1.107759 1.118078 1.127419 1.140833 1.177573 1.226509 1.232977 1.298124 1.329955 1.367162 1.411694 1.475823 1.504112 1.726320 22.325884 22.429621 22.481880 22.564852 22.577899 22.602761 22.644766 22.681891 22.696388 22.748383 22.791741 31.449937 31.559495 41.509357 29.115716 22.046658 22.046499 15.956692 15.955423 15.953559 15.954072 15.957297 15.955143 15.954923 15.956063 15.955828 15.954269 15.957612 2.358927 2.120881 2.032073 1.519013 1.557680 1.607253 1.606433 1.728194 1.536823 1.663075 1.459912 1.545929 1.639797 1.369726 1.610678 1.321108 1.336439 1.455681 1.291551 1.361267 1.361596 1.391582 1.215692 1.521127 1.655237 1.026757 1.273788 1.146556 1.475747 1.412043 1.789947 1.424026 1.948319 1.175840 1.404911 1.579320 1.562171 1.373297 2.052268 1.700525 1.733189 1.578602 1.351007 1.793067 1.090968 1.152478 1.649925 1.310913 1.211154 1.260619 1.666207 1.095107 1.476522 1.402067 1.339363 1.203389 1.852691 1.259458 1.096553 1.081355 1.476689 1.051775 1.241709 1.287085 1.358329 1.492647 1.377543 1.902535 1.584912 1.477398 1.801499 1.661113 1.757648 1.688639 1.695963 1.492318 1.567327 1.634576 1.997529 1.856225 1.662611 1.946885 2.054253 1.951922 1.819607 2.426140 2.209179 2.107554 2.508476 1.818340 2.463156 1.787867 2.247560 2.039733 1.831744 2.334556 2.114529 2.755357 3.257000 2.085625 2.111735 1.989016 2.388631 2.274072 2.572911 2.631235 2.661541 2.709350 2.637348 2.537071 2.766002 3.106998 2.990070 2.715919 2.895277 2.878620 2.924183 2.960860 2.896874 2.883109 2.581125 2.663844 2.697350 2.608379 2.752459 2.632989 2.838578 2.620377 3.185696 2.782710 2.741829 3.452566 2.817473 3.986418 2.982312 5.383274 57.408147 57.400834 57.407378 57.405822 57.409484 57.399765 57.390487 57.392058 57.397282 57.396193 57.379890 80.073336 80.069682 105.845027 6.072893669413D+02 PT2225.800S 2018-04-10T03:44:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N C C C C C C C C C C C H H H H H H H H H H H H -0.273578 -0.135622 -0.558830 0.282994 -0.038834 -0.495815 0.366435 -0.691234 -0.398913 -0.395057 0.098922 -0.250779 -0.241006 -0.248263 0.237421 0.216336 0.249712 0.218784 0.228830 0.234542 0.266755 0.228553 0.229375 0.230812 0.320405 0.318054 0.00000 -9.93054 -9.91321 -9.91262 -9.90026 -9.89991 -9.89861 -9.89780 -9.89212 -9.88995 -1.02415 -0.85956 -0.83016 -0.76867 -0.72486 -0.68602 -0.66634 -0.64545 -0.58492 -0.56759 -0.54515 -0.52730 -0.52174 -0.48059 -0.47180 -0.44375 -0.41789 -0.40960 -0.40484 -0.39195 -0.38548 -0.36863 -0.36327 -0.35123 -0.33947 -0.32511 -0.31803 -0.30955 -0.29839 -0.29097 -0.28466 -0.27082 -0.22473 -0.21883 -0.21318 -0.17047 -0.04986 -0.02953 -0.00099 0.04195 0.04450 0.07518 0.08531 0.10222 0.10521 0.11309 0.11982 0.13439 0.14388 0.14789 0.15004 0.16216 0.16608 0.17572 0.18050 0.18980 0.19763 0.20927 0.22523 0.22630 0.24135 0.24832 0.26267 0.26556 0.27323 0.27950 0.29140 0.29864 0.30293 0.31348 0.32139 0.33770 0.34272 0.34610 0.35243 0.36054 0.37138 0.37969 0.38875 0.39867 0.40329 0.41079 0.41958 0.42306 0.42966 0.44421 0.45285 0.45343 0.46359 0.48830 0.49031 0.51292 0.52114 0.53337 0.54786 0.57795 0.58817 0.60670 0.64006 0.65601 0.66744 0.67456 0.68541 0.69446 0.73499 0.74505 0.76237 0.77865 0.83946 0.85466 0.88198 0.91900 0.92942 0.94196 0.95729 0.98041 0.99769 1.00484 1.04854 1.05582 1.06601 1.09674 1.10776 1.11808 1.12742 1.14083 1.17757 1.22651 1.23298 1.29812 1.32996 1.36716 1.41169 1.47582 1.50411 1.72632 22.32588 22.42962 22.48188 22.56485 22.57790 22.60276 22.64477 22.68189 22.69639 22.74838 22.79174 31.44994 31.55949 41.50936 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82275 -14.02840 -13.98400 -10.01689 -9.95201 -9.93054 -9.91321 -9.91262 -9.90026 -9.89991 -9.89861 -9.89780 -9.89212 -9.88995 -1.02415 -0.85956 -0.83016 -0.76867 -0.72486 -0.68602 -0.66634 -0.64545 -0.58492 -0.56759 -0.54515 -0.52730 -0.52174 -0.48059 -0.47180 -0.44375 -0.41789 -0.40960 -0.40484 -0.39195 -0.38548 -0.36863 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H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13242 0.85925 0.95703 0.89941 1.13802 1.11526 1.16026 0.33067 0.32390 0.36805 1.15975 0.83033 0.88075 0.76341 0.91548 1.01929 0.99279 -0.01704 0.30178 0.30563 1.15898 0.83148 0.81553 0.70908 0.95957 1.08591 1.12931 0.17107 0.34013 0.40274 1.17443 0.81392 0.76230 0.35708 0.71028 0.91228 0.89787 -0.02300 0.02847 0.07639 1.17432 0.81388 0.75297 0.47693 0.92043 0.83720 0.83981 -0.08118 0.13962 0.13955 1.17423 0.81423 0.72158 0.66825 0.94737 0.85188 0.88809 0.20883 0.06863 0.16090 1.17436 0.81381 0.75510 0.46676 0.89784 0.90566 0.79962 -0.10910 -0.20485 0.15924 1.17427 0.81436 0.72720 0.68320 0.92731 0.85790 0.91201 0.23984 0.13564 0.20192 1.17437 0.81398 0.74950 0.56242 0.92164 0.90671 0.78684 0.05922 0.16667 0.24678 1.17438 0.81399 0.75272 0.55989 0.93025 0.90500 0.77542 0.05917 0.18987 0.22504 1.17442 0.81423 0.78957 0.20094 0.90250 0.79455 0.81717 0.05998 0.15772 0.16607 1.17441 0.81412 0.75362 0.52694 0.92096 0.90520 0.77934 0.03919 0.10904 0.22810 1.17441 0.81412 0.75322 0.53595 0.92112 0.90513 0.77845 0.00794 0.11929 0.22977 1.17442 0.81416 0.75455 0.53104 0.93614 0.88702 0.77896 0.14746 0.01157 0.21061 0.50968 0.25801 0.51123 0.25533 0.51062 0.26639 0.51099 0.26927 0.51010 0.25977 0.51931 0.25299 0.51211 0.21554 0.51665 0.26128 0.51651 0.25978 0.51627 0.25761 0.48678 0.17270 0.48813 0.17577 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 O N N C C C C C C C C C C C H H H H H H H H H H H H -0.284267 -0.152167 -0.603822 0.289986 -0.013526 -0.503984 0.341557 -0.673662 -0.388126 -0.385753 0.122827 -0.250926 -0.239401 -0.245924 0.232312 0.233447 0.222998 0.219742 0.230130 0.227698 0.272351 0.222073 0.223705 0.226114 0.340521 0.336097 0.00000 9.19559152e-01 1.88345647e-01 -1.35798539e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3373 0.4787 -0.3452 2.4106 -62.7981 -75.9059 -83.4538 -5.3700 4.6132 -6.7083 11.2545 -1.8533 -9.4012 -5.3700 4.6132 -6.7083 51.6968 -25.3909 -36.2157 6.9101 -40.2029 18.3957 18.2750 -10.0743 -4.3457 -7.6764 -2248.6978 -1059.2606 -402.1782 -210.0549 118.4239 -95.9702 189.5394 21.8274 220.8761 -570.8340 -524.8006 -221.8213 -8.2666 23.4017 -48.0304 0 -610.2936864 4.628E-9 8.632E-6 8.3674685,-1.3778845,-6.989584,-3.9924341,3.429837,-4.9874287 C01 [X(C11H12N2O1)] 0.9195592 0.1883456 -0.1357985 @ 0.000009700 -0.000006864 0.000004134 0.000020280 0.000000453 -0.000011183 -0.000004122 -0.000001584 -0.000012393 -0.000028187 0.000008263 0.000013843 -0.000009274 0.000001582 -0.000016836 -0.000001199 -0.000005026 -0.000037413 0.000000228 -0.000003963 0.000000384 -0.000001156 0.000018149 0.000013979 -0.000003665 0.000005665 -0.000003255 0.000009368 0.000006827 0.000003792 0.000015962 -0.000013959 0.000017711 0.000001851 0.000006840 0.000002033 -0.000005547 -0.000001767 -0.000000742 -0.000001116 -0.000002942 -0.000002027 0.000002634 -0.000002698 0.000012313 0.000000878 0.000004920 0.000006127 -0.000004601 -0.000003084 0.000001279 0.000000231 0.000001983 -0.000002021 0.000002550 -0.000005261 0.000000396 -0.000002354 0.000000496 0.000005541 -0.000001666 -0.000001746 -0.000002137 -0.000000772 0.000002592 0.000001299 -0.000000990 -0.000001833 -0.000000582 -0.000002999 -0.000000234 0.000002547 0.000001359 0.000002156 0.000001266 0.000002605 -0.000008966 0.000001944 176.13049999999993 AuxInfo=1/0/N:8,6,14,12,13,9,10,7,4,5,11,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:26ON2NC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7;s7;s1s2s3;s9;s10;s12s13;s6;s6;s8;s8;s8;s9;s10;s12;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000292346 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:8,6,14,12,13,9,10,7,4,5,11,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:26ON2NC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7;s7;s1s2s3;s9;s10;s12s13;s6;s6;s8;s8;s8;s9;s10;s12;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15528.inp" -scrdir="/scratch/" chk=000292346-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292346 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 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 (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| 0.000072 0.000024 0.081442 0.022899 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.919264e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 828.4291492052 164 384 164 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:8,6,14,12,13,9,10,7,4,5,11,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:26ON2NC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7;s7;s1s2s3;s9;s10;s12s13;s6;s6;s8;s8;s8;s9;s10;s12;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.298912 0.000000 2.367078 2.435507 0.000000 1.442317 2.312715 3.539609 0.000000 2.276359 1.435995 3.544170 1.389550 0.000000 2.482596 3.802866 4.823945 1.496385 2.691986 0.000000 3.728402 2.515038 4.885021 2.598733 1.472499 3.453742 0.000000 3.291145 4.681038 5.533586 2.557118 3.633379 1.554016 4.279222 0.000000 4.529740 3.817904 6.071084 3.166034 2.542185 3.425214 1.423455 3.977412 0.000000 4.706327 2.890483 5.297116 3.815323 2.492602 4.818151 1.423320 5.691301 2.445850 0.000000 1.412226 1.324128 1.371465 2.249014 2.189503 3.644690 3.581575 4.460375 4.719592 4.174212 0.000000 5.918220 4.965962 7.324006 4.566255 3.828010 4.749307 2.462702 5.215233 1.410983 2.821141 5.999984 0.000000 6.053519 4.294164 6.696219 5.037157 3.794784 5.832773 2.462603 6.613345 2.822451 1.409619 5.580786 2.442336 0.000000 6.573288 5.166553 7.601170 5.349596 4.324867 5.812478 2.852985 6.422756 2.452123 2.451020 6.368459 1.414441 1.415218 0.000000 2.590778 4.325188 4.897537 2.124976 3.429610 1.106898 4.340000 2.181817 4.419524 5.624022 3.900272 5.713032 6.687408 6.732407 0.000000 3.364944 4.221748 5.610153 2.126454 2.913351 1.105055 3.220688 2.192488 2.886562 4.557447 4.343923 4.059326 5.376262 5.179398 1.772436 0.000000 3.766328 4.662337 5.834004 2.846015 3.553272 2.208216 3.916178 1.104905 3.437718 5.295212 4.691431 4.572999 6.090766 5.799936 3.108805 2.560113 0.000000 4.230266 5.719375 6.524561 3.503101 4.606575 2.201298 5.124271 1.105346 4.612558 6.547561 5.478506 5.716482 7.364469 7.017572 2.512676 2.532699 1.792092 0.000000 3.066883 4.732948 5.123906 2.824924 3.969302 2.199686 4.866754 1.104017 4.794779 6.223089 4.256852 6.088623 7.264266 7.216535 2.540614 3.109642 1.784722 1.790293 0.000000 4.327995 4.180508 6.183757 2.915188 2.787344 2.744308 2.189516 3.054141 1.094605 3.443938 4.824960 2.165748 3.916337 3.436011 3.780903 2.192717 2.501745 3.584081 3.970557 0.000000 4.610014 2.490981 4.715384 4.031171 2.668413 5.252268 2.166041 6.201938 3.429649 1.094244 3.787362 3.915191 2.186076 3.449094 5.944833 5.156967 5.905509 7.132390 6.586704 4.339769 0.000000 6.654072 5.937417 8.234910 5.249643 4.711696 5.154528 3.451729 5.423040 2.172648 3.917171 6.889364 1.096113 3.437590 2.179649 6.108498 4.370743 4.728338 5.740456 6.374360 2.484666 5.011140 0.000000 6.867429 4.918554 7.222562 5.966943 4.663915 6.852881 3.451782 7.671254 3.918440 2.172097 6.231663 3.437313 1.096018 2.180088 7.667683 6.418382 7.154048 8.444935 8.281759 5.012216 2.517866 4.346139 0.000000 7.667442 6.232689 8.668056 6.429588 5.420553 6.819002 3.948729 7.374503 3.445054 3.444716 7.452310 2.182660 2.184547 1.095745 7.734083 6.120681 6.707626 7.898917 8.204038 4.338416 4.358278 2.514353 2.516620 0.000000 3.291472 2.700169 1.014677 4.310038 4.030982 5.684746 5.212864 6.404888 6.501202 5.366109 2.061102 7.654920 6.717819 7.757469 5.829279 6.396571 6.602282 7.428607 6.026259 6.753970 4.620810 8.626006 7.103501 8.785737 0.000000 2.545825 3.320760 1.014592 3.924603 4.238980 5.002024 5.657755 5.619577 6.746566 6.200396 2.078789 8.059630 7.607841 8.443927 4.890938 5.893074 6.064080 6.533028 5.066791 6.725662 5.676372 8.915453 8.179391 9.524741 1.764503 0.000000 C11H12N2O 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 0 176.13049999999993 AuxInfo=1/0/N:8,6,14,12,13,9,10,7,4,5,11,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:26ON2NC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7;s7;s1s2s3;s9;s10;s12s13;s6;s6;s8;s8;s8;s9;s10;s12;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0903905 0.4693263 0.3365061 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= 5886 NPrTT= 30220 LenC2= 5468 LenP2D= 18639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.34D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -610.045256033813 -610.083050284914 -0.037794251101 -610.232690395902 -0.149640110988 -609.689506643758 0.543183752144 -610.230003273773 -0.540496630015 -610.292989550802 -0.062986277029 -610.293430155125 -0.000440604323 -610.293530839644 -0.000100684519 -610.293542271535 -0.000011431891 -610.293659480826 -0.000117209291 -610.293659681954 -0.000000201128 -610.293659659551 0.000000022403 -610.293659767017 -0.000000107466 -610.293659773741 -0.000000006724 -610.293659774205 -0.000000000464 -610.293659774277 -0.000000000073 -610.293659774285 -0.000000000008 -610.293659774 17 6.072894658133e+02 -3.078185747696e+03 1.032173472903e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790944. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.04D-15 1.23D-09 XBig12= 4.43D+02 1.23D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.04D-15 1.23D-09 XBig12= 1.08D+02 2.02D+00. 78 vectors produced by pass 2 Test12= 7.04D-15 1.23D-09 XBig12= 4.33D-01 6.61D-02. 78 vectors produced by pass 3 Test12= 7.04D-15 1.23D-09 XBig12= 1.59D-04 9.62D-04. 50 vectors produced by pass 4 Test12= 7.04D-15 1.23D-09 XBig12= 3.05D-08 1.84D-05. 7 vectors produced by pass 5 Test12= 7.04D-15 1.23D-09 XBig12= 2.63D-12 1.62D-07. 2 vectors produced by pass 6 Test12= 7.04D-15 1.23D-09 XBig12= 6.93D-16 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 371 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.777 0.131 149.487 -1.323 1.614 66.840 368.884 -16.183 290.719 -9.122 7.485 103.311 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1141.900S 2018-04-10T03:49:00.000+02:00 -18.82276 -14.02840 -13.98400 -10.01689 -9.95200 -9.93054 -9.91321 -9.91261 -9.90026 -9.89991 -9.89860 -9.89779 -9.89212 -9.88995 -1.02415 -0.85956 -0.83016 -0.76866 -0.72486 -0.68602 -0.66634 -0.64545 -0.58492 -0.56759 -0.54515 -0.52730 -0.52174 -0.48058 -0.47180 -0.44374 -0.41788 -0.40961 -0.40484 -0.39195 -0.38548 -0.36863 -0.36327 -0.35123 -0.33947 -0.32511 -0.31803 -0.30955 -0.29839 -0.29097 -0.28466 -0.27081 -0.22473 -0.21883 -0.21318 -0.17047 -0.04986 -0.02953 -0.00100 0.04195 0.04450 0.07518 0.08532 0.10222 0.10522 0.11309 0.11982 0.13440 0.14388 0.14790 0.15004 0.16216 0.16609 0.17572 0.18050 0.18981 0.19764 0.20927 0.22524 0.22630 0.24136 0.24832 0.26267 0.26557 0.27323 0.27951 0.29142 0.29864 0.30292 0.31347 0.32140 0.33770 0.34272 0.34611 0.35245 0.36052 0.37137 0.37969 0.38875 0.39868 0.40330 0.41079 0.41959 0.42307 0.42965 0.44422 0.45288 0.45345 0.46360 0.48832 0.49032 0.51293 0.52115 0.53339 0.54787 0.57797 0.58819 0.60669 0.64006 0.65600 0.66744 0.67460 0.68542 0.69447 0.73502 0.74506 0.76237 0.77865 0.83945 0.85467 0.88200 0.91901 0.92942 0.94197 0.95729 0.98041 0.99769 1.00484 1.04855 1.05583 1.06602 1.09674 1.10776 1.11808 1.12745 1.14084 1.17758 1.22651 1.23298 1.29814 1.32996 1.36720 1.41169 1.47586 1.50411 1.72632 22.32589 22.42962 22.48188 22.56486 22.57790 22.60276 22.64477 22.68190 22.69639 22.74839 22.79174 31.44994 31.55949 41.50935 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 O N N C C C C C C C C C C C H H H H H H H H H H H H -0.284260 -0.152223 -0.603816 0.289985 -0.013474 -0.503875 0.341559 -0.673715 -0.388149 -0.385739 0.122789 -0.250953 -0.239415 -0.245912 0.232271 0.233416 0.223008 0.219750 0.230137 0.227724 0.272375 0.222082 0.223712 0.226109 0.340516 0.336098 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 O N N C C C C C C C C C C C -0.284260 -0.152223 0.072799 0.289985 -0.013474 -0.038188 0.341559 -0.000819 -0.160425 -0.113364 0.122789 -0.028871 -0.015704 -0.019803 0.00000 -9.33860758e-01 1.55961063e-01 5.59964969e-02 1.98777102e+02 1.31199190e-01 1.49486505e+02 -1.32330607e+00 1.61439574e+00 6.68403321e+01 -9.7535 -5.9257 -1.9389 -0.0008 -0.0006 0.0003 32.5820 63.4174 89.5650 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.4449 63.3533 89.5633 120.1795 140.4897 193.0619 221.4634 276.0549 282.9558 299.7902 315.8107 344.9838 384.4116 407.5398 415.2782 508.1034 524.2807 609.9792 615.5449 659.7290 675.1470 690.3175 701.8670 752.9276 772.7958 777.8497 853.0538 878.5995 925.3076 930.0821 960.4408 979.1907 988.4347 998.5062 1007.8677 1033.0103 1056.2591 1065.0002 1084.2022 1149.5197 1168.2215 1171.5696 1189.1353 1260.8054 1303.2424 1319.8704 1325.9315 1360.1778 1381.1365 1388.7321 1436.2488 1463.4169 1471.7706 1483.3352 1488.5825 1576.2716 1584.3923 1602.1183 1618.1509 1673.9245 2984.2571 2995.2008 3049.5265 3082.5215 3092.1999 3122.2530 3132.7879 3149.9617 3160.8327 3169.6588 3585.7356 3735.5035 3.1939 3.0833 4.7423 3.8560 4.7140 1.1580 5.4136 2.3377 4.1955 1.7957 1.6652 4.3832 1.2659 2.8675 2.9033 3.7652 3.6216 4.1631 6.3229 6.6929 6.7137 7.5911 1.7203 4.5273 1.4159 1.9536 1.2482 4.3780 1.5415 3.7671 2.6275 1.3891 5.5054 1.3418 3.0771 2.0234 2.0996 1.7095 1.6516 3.2032 2.7871 1.1154 1.1200 1.2944 1.5690 1.5567 2.5939 2.9893 5.8530 1.2855 2.3099 1.0886 1.0564 1.3760 1.6067 2.4845 1.9671 5.9703 5.7304 6.2660 1.0349 1.0613 1.0995 1.1004 1.1010 1.0845 1.0888 1.0932 1.0953 1.0991 1.0446 1.1058 0.0020 0.0073 0.0224 0.0328 0.0548 0.0254 0.1564 0.1050 0.1979 0.0951 0.0979 0.3074 0.1102 0.2806 0.2950 0.5727 0.5865 0.9126 1.4115 1.7163 1.8031 2.1314 0.4993 1.5121 0.4982 0.6964 0.5352 1.9912 0.7776 1.9200 1.4280 0.7847 3.1691 0.7882 1.8416 1.2722 1.3802 1.1424 1.1439 2.4939 2.2410 0.9020 0.9331 1.2123 1.5701 1.5978 2.6868 3.2585 6.5781 1.4607 2.8074 1.3736 1.3482 1.7838 2.0977 3.6371 2.9094 9.0290 8.8405 10.3446 5.4301 5.6097 6.0241 6.1602 6.2027 6.2292 6.2959 6.3909 6.4472 6.5060 7.9133 9.0914 0.1193 0.1317 5.1982 0.9097 0.6742 0.7923 0.5796 2.2861 0.1178 51.2419 76.3492 8.8835 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