Gaussian 09 GINC-KIMIK2030 CBGUSER 000042655 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.26259999999985 0 1 AuxInfo=1/0/N:9,10,15,16,17,18,13,14,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:28SSO1O1NNN2N2CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s9;s3s5s9;s4s6s10;s5s7;s6s8;s1s13;s2s14;s1s7;s2s8;s9;s9;s10;s10;s5;s6;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7546.inp" -scrdir="/scratch/" chk=000042655.chk nprocshared=4 mem=7GB #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 000042655 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 32 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 10 13 14 15 16 17 18 15 17 16 18 11 12 11 13 23 12 14 24 13 17 14 18 10 11 19 20 12 21 22 15 16 25 26 27 28 1.715 1.7159 1.715 1.7159 1.2276 1.2276 1.3884 1.3992 1.017 1.3884 1.3994 1.0168 1.3709 1.3146 1.371 1.3146 1.5261 1.5203 1.0969 1.0966 1.5203 1.0967 1.0969 1.3678 1.3676 1.0791 1.0791 1.0814 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 11 11 13 12 12 14 13 14 10 10 10 11 11 19 9 9 9 12 12 21 3 3 5 4 4 6 5 5 7 6 6 8 1 1 13 2 2 14 1 1 7 2 2 8 1 2 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 17 18 13 23 23 14 24 24 17 18 11 19 20 19 20 20 12 21 22 21 22 22 5 9 9 6 10 10 7 15 15 8 16 16 13 25 25 14 26 26 7 27 27 8 28 28 89.1844 89.1844 127.2467 118.6229 114.1303 127.2335 118.6318 114.1345 108.1139 108.1007 111.3315 110.4552 110.3623 108.1063 108.6145 107.8663 111.3089 110.3742 110.4609 108.6204 108.1133 107.8588 127.9063 120.4466 111.629 127.9036 120.4354 111.6423 119.7696 122.8572 117.3732 119.7565 122.8595 117.384 108.8771 119.5882 131.5347 108.8741 119.5804 131.5455 116.4515 121.4206 122.1279 116.4568 121.4186 122.1246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 15 15 18 18 16 16 13 13 23 23 11 11 23 23 14 14 24 24 12 12 24 24 17 17 13 13 18 18 14 14 11 11 11 19 19 19 20 20 20 10 10 19 19 20 20 9 9 21 21 22 22 5 5 7 7 6 6 8 8 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 17 17 16 16 18 18 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 13 13 17 17 14 14 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 13 25 7 27 14 26 8 28 3 9 3 9 7 15 7 15 4 10 4 10 8 16 8 16 5 15 1 27 6 16 2 28 12 21 22 12 21 22 12 21 22 3 5 3 5 3 5 4 6 4 6 4 6 1 25 1 25 2 26 2 26 0.0026 179.9814 0.0006 179.9943 -0.0007 179.9774 -0.003 -179.9942 -0.012 -178.4532 179.8458 1.4046 -179.9897 0.0836 0.1471 -179.7796 0.0091 -178.4024 179.8407 1.4291 179.9924 0.0751 0.1544 -179.7629 -179.9248 0.0058 -0.0036 -179.9972 -179.928 -0.0062 0.0055 179.9967 176.0385 -63.2668 55.9248 55.9225 176.6172 -64.1911 -63.2673 57.4273 176.619 1.4205 179.9939 122.9147 -58.5119 -120.2949 58.2785 1.4585 -179.9951 -120.2613 58.2851 122.9503 -58.5034 179.9229 -0.0524 -0.0054 -179.9808 179.9233 -0.0513 0.0042 -179.9704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 168 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 28 28 28 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= 9316 NPrTT= 46766 LenC2= 7198 LenP2D= 22805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.22D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00203 0.00498 0.01674 0.01698 0.01757 0.01770 0.01828 0.01841 0.01894 0.02064 0.02092 0.02095 0.02166 0.02257 0.02261 0.02374 0.02397 0.03532 0.03585 0.04212 0.04245 0.05293 0.05491 0.05541 0.08588 0.09182 0.10829 0.12608 0.12912 0.15312 0.15876 0.15998 0.16000 0.16000 0.19264 0.20061 0.21536 0.21929 0.22002 0.22759 0.23028 0.24063 0.24152 0.24994 0.25000 0.25020 0.25771 0.26282 0.27070 0.29387 0.30345 0.32602 0.32966 0.33026 0.33539 0.34033 0.34063 0.34135 0.34647 0.35824 0.35976 0.36106 0.36439 0.44838 0.44978 0.45740 0.45954 0.47470 0.47597 0.48452 0.49806 0.49899 0.51609 0.56722 0.60880 0.85344 0.92111 RFO step: Lambda=-3.47606873D-08. 1 2 0.00051116 0.00000010 0.00000006 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 3.39425 3.43253 3.39428 3.43251 2.39787 2.39784 2.62839 2.66247 1.93403 2.62841 2.66245 1.93404 2.65907 2.49657 2.65908 2.49657 2.90527 2.89246 2.09581 2.09062 2.89250 2.09064 2.09584 2.62531 2.62531 2.04972 2.04972 2.05730 2.05730 1.53021 1.53020 2.19767 2.08863 1.99668 2.19772 2.08858 1.99667 1.94232 1.94231 1.94630 1.87987 1.94019 1.90301 1.93504 1.85598 1.94644 1.94018 1.87990 1.93482 1.90301 1.85603 2.13145 2.15349 1.99794 2.13148 2.15366 1.99774 2.01403 2.23946 2.02969 2.01401 2.23948 2.02969 1.91763 2.13114 2.23442 1.91762 2.13115 2.23441 2.00493 2.10243 2.17582 2.00495 2.10243 2.17581 -0.00046 -3.14069 -0.00013 3.14115 -0.00044 -3.14062 -0.00014 3.14113 -0.02429 3.09159 3.14042 -0.02688 -3.13307 0.01060 -0.01354 3.13014 -0.02431 3.09146 3.14070 -0.02672 -3.13260 0.01105 -0.01334 3.13031 -3.14086 -0.00109 0.00068 -3.14058 -3.14086 -0.00106 0.00067 -3.14058 2.72348 -1.39079 0.63603 0.63614 2.80506 -1.45130 -1.39060 0.77832 2.80514 -0.38653 2.78114 1.68706 -1.42846 -2.55853 0.60914 -0.38398 2.78381 -2.55591 0.61188 1.68973 -1.42566 3.14047 -0.00260 0.00097 3.14110 3.14046 -0.00265 0.00094 3.14102 0.00003 0.00002 0.00003 0.00002 -0.00007 -0.00007 0.00005 -0.00001 0.00000 0.00005 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00004 0.00000 0.00001 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 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 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 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 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 0.00005 0.00009 0.00005 0.00009 -0.00005 -0.00005 0.00006 -0.00003 -0.00001 0.00006 -0.00003 -0.00001 -0.00001 -0.00007 -0.00001 -0.00007 -0.00011 -0.00007 -0.00001 0.00001 -0.00007 0.00001 -0.00001 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00003 0.00003 0.00005 0.00005 0.00003 -0.00008 0.00001 -0.00006 0.00005 0.00003 0.00005 0.00001 -0.00008 -0.00006 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00006 -0.00002 -0.00007 -0.00001 0.00006 -0.00001 -0.00006 -0.00001 -0.00007 -0.00010 0.00005 0.00001 0.00003 -0.00001 -0.00008 -0.00012 -0.00016 -0.00001 -0.00006 0.00008 0.00000 -0.00004 -0.00009 -0.00013 -0.00004 0.00000 0.00005 -0.00001 -0.00004 0.00000 0.00005 -0.00001 0.00049 0.00056 0.00053 0.00053 0.00060 0.00057 0.00056 0.00063 0.00060 -0.00030 -0.00026 -0.00026 -0.00022 -0.00038 -0.00034 -0.00026 -0.00040 -0.00034 -0.00049 -0.00022 -0.00037 -0.00001 0.00008 -0.00005 0.00004 0.00000 0.00008 -0.00005 0.00003 0.00004 0.00001 0.00004 0.00001 -0.00006 -0.00006 0.00007 -0.00002 0.00000 0.00007 -0.00002 0.00000 -0.00005 0.00005 -0.00005 0.00005 -0.00007 0.00007 0.00002 0.00000 0.00007 0.00000 0.00002 0.00006 0.00006 0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00007 0.00009 -0.00002 -0.00007 0.00009 0.00004 0.00004 0.00003 0.00005 0.00002 -0.00003 -0.00003 -0.00004 0.00003 0.00002 0.00005 -0.00002 -0.00004 -0.00004 -0.00001 0.00006 -0.00005 -0.00001 0.00006 -0.00004 0.00004 -0.00005 0.00000 0.00004 -0.00004 0.00000 -0.00003 0.00005 -0.00002 -0.00003 0.00004 -0.00001 -0.00004 0.00007 -0.00004 -0.00004 0.00007 -0.00004 -0.00009 -0.00010 0.00006 0.00001 -0.00001 -0.00008 -0.00004 0.00000 0.00006 0.00003 0.00011 0.00007 -0.00009 -0.00002 -0.00013 -0.00007 0.00011 0.00001 0.00013 0.00004 -0.00010 -0.00005 -0.00013 -0.00008 -0.00001 -0.00007 -0.00001 0.00004 -0.00003 -0.00008 0.00007 0.00003 -0.00028 -0.00028 -0.00029 -0.00029 -0.00029 -0.00030 -0.00029 -0.00028 -0.00029 0.00001 0.00005 0.00007 0.00011 -0.00002 0.00002 -0.00013 -0.00003 -0.00016 -0.00006 -0.00007 0.00003 0.00005 0.00005 0.00011 0.00012 0.00000 0.00007 0.00005 0.00012 0.00009 0.00010 0.00009 0.00010 -0.00011 -0.00011 0.00013 -0.00005 -0.00001 0.00013 -0.00005 -0.00001 -0.00006 -0.00002 -0.00006 -0.00002 -0.00018 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00006 0.00007 -0.00001 -0.00006 0.00007 0.00006 0.00006 0.00008 0.00010 0.00006 -0.00012 -0.00003 -0.00010 0.00008 0.00006 0.00010 -0.00001 -0.00012 -0.00010 0.00000 0.00005 -0.00005 0.00000 0.00004 -0.00004 0.00007 -0.00007 0.00000 0.00007 -0.00007 0.00000 -0.00001 0.00006 -0.00005 -0.00001 0.00006 -0.00005 -0.00004 0.00007 -0.00003 -0.00004 0.00007 -0.00003 -0.00003 -0.00012 0.00000 0.00000 0.00005 -0.00009 -0.00010 -0.00001 -0.00001 -0.00008 0.00015 0.00008 -0.00006 -0.00004 -0.00021 -0.00019 -0.00005 0.00000 0.00007 0.00012 -0.00010 -0.00010 -0.00022 -0.00021 -0.00005 -0.00007 0.00004 0.00003 -0.00007 -0.00008 0.00012 0.00002 0.00020 0.00028 0.00024 0.00023 0.00031 0.00027 0.00027 0.00035 0.00031 -0.00028 -0.00021 -0.00019 -0.00012 -0.00040 -0.00033 -0.00038 -0.00043 -0.00050 -0.00055 -0.00030 -0.00034 0.00004 0.00013 0.00006 0.00016 0.00000 0.00015 0.00000 0.00015 3.39434 3.43263 3.39437 3.43261 2.39776 2.39774 2.62852 2.66242 1.93402 2.62854 2.66240 1.93403 2.65902 2.49655 2.65902 2.49654 2.90509 2.89246 2.09582 2.09063 2.89250 2.09066 2.09585 2.62533 2.62533 2.04972 2.04973 2.05730 2.05730 1.53019 1.53019 2.19766 2.08857 1.99675 2.19771 2.08852 1.99674 1.94238 1.94237 1.94638 1.87997 1.94025 1.90289 1.93501 1.85587 1.94651 1.94024 1.88000 1.93481 1.90289 1.85593 2.13145 2.15354 1.99789 2.13148 2.15370 1.99770 2.01410 2.23939 2.02969 2.01408 2.23941 2.02969 1.91762 2.13120 2.23436 1.91761 2.13121 2.23436 2.00490 2.10250 2.17579 2.00492 2.10249 2.17578 -0.00049 -3.14080 -0.00013 3.14115 -0.00039 -3.14071 -0.00024 3.14113 -0.02430 3.09151 3.14057 -0.02680 -3.13313 0.01057 -0.01375 3.12995 -0.02436 3.09146 3.14077 -0.02660 -3.13270 0.01096 -0.01356 3.13010 -3.14091 -0.00116 0.00072 -3.14055 -3.14093 -0.00114 0.00080 -3.14056 2.72368 -1.39051 0.63628 0.63638 2.80537 -1.45102 -1.39033 0.77867 2.80545 -0.38681 2.78093 1.68687 -1.42857 -2.55893 0.60881 -0.38436 2.78338 -2.55641 0.61133 1.68944 -1.42600 3.14051 -0.00246 0.00104 3.14125 3.14046 -0.00250 0.00095 3.14117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000013 0.002301 0.000511 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.755452e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 10 13 14 15 16 17 18 15 17 16 18 11 12 11 13 23 12 14 24 13 17 14 18 10 11 19 20 12 21 22 15 16 25 26 27 28 1.7962 1.8164 1.7962 1.8164 1.2689 1.2689 1.3909 1.4089 1.0234 1.3909 1.4089 1.0234 1.4071 1.3211 1.4071 1.3211 1.5374 1.5306 1.1091 1.1063 1.5306 1.1063 1.1091 1.3893 1.3893 1.0847 1.0847 1.0887 1.0887 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 16 11 11 13 12 12 14 13 14 10 10 10 11 11 19 9 9 9 12 12 21 3 3 5 4 4 6 5 5 7 6 6 8 1 1 13 2 2 14 1 1 7 2 2 8 1 2 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 17 18 13 23 23 14 24 24 17 18 11 19 20 19 20 20 12 21 22 21 22 22 5 9 9 6 10 10 7 15 15 8 16 16 13 25 25 14 26 26 7 27 27 8 28 28 87.6745 87.6741 125.9173 119.6695 114.4014 125.9203 119.6667 114.4008 111.2865 111.2861 111.5148 107.7087 111.1649 109.0343 110.8696 106.3397 111.5227 111.164 107.7106 110.8573 109.0347 106.343 122.1233 123.3858 114.4734 122.125 123.3954 114.462 115.3955 128.3117 116.2928 115.3942 128.3128 116.2928 109.872 122.1054 128.0226 109.8717 122.106 128.0222 114.8742 120.4604 124.6653 114.8753 120.4601 124.6646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 15 15 18 18 16 16 13 13 23 23 11 11 23 23 14 14 24 24 12 12 24 24 17 17 13 13 18 18 14 14 11 11 11 19 19 19 20 20 20 10 10 19 19 20 20 9 9 21 21 22 22 5 5 7 7 6 6 8 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 15 15 17 17 16 16 18 18 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 13 13 17 17 14 14 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 13 25 7 27 14 26 8 28 3 9 3 9 7 15 7 15 4 10 4 10 8 16 8 16 5 15 1 27 6 16 2 28 12 21 22 12 21 22 12 21 22 3 5 3 5 3 5 4 6 4 6 4 6 1 25 1 25 2 26 2 -0.0264 -179.9481 -0.0075 179.9744 -0.0252 -179.9442 -0.008 179.9738 -1.392 177.1349 179.9328 -1.5403 -179.5117 0.6076 -0.7757 179.3436 -1.3927 177.1277 179.9486 -1.531 -179.4845 0.6334 -0.7643 179.3535 -179.958 -0.0624 0.039 -179.9421 -179.9579 -0.061 0.0387 -179.9422 156.0437 -79.6865 36.442 36.4484 160.7182 -83.1533 -79.6755 44.5942 160.7227 -22.1463 159.3479 96.6614 -81.8445 -146.593 34.9012 -22.0005 159.5004 -146.4426 35.0583 96.8146 -81.6845 179.9356 -0.1487 0.0558 179.9715 179.9353 -0.1518 0.054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.26259999999985 AuxInfo=1/0/N:9,10,15,16,17,18,13,14,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:28SSO1O1NNN2N2CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s9;s3s5s9;s4s6s10;s5s7;s6s8;s1s13;s2s14;s1s7;s2s8;s9;s9;s10;s10;s5;s6;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.185183 0.000000 4.602728 8.814512 0.000000 8.813552 4.602366 4.887861 0.000000 3.875795 9.516742 2.351370 5.008551 0.000000 9.517831 3.875823 5.009853 2.351281 6.111490 0.000000 2.584990 11.814426 4.348810 7.237404 2.396191 8.502412 0.000000 11.816250 2.585019 7.239273 4.348674 8.502620 2.396295 10.895825 0.000000 6.109816 7.124910 2.389451 2.721244 2.407279 3.748145 4.772632 6.144141 0.000000 7.125630 6.109789 2.721981 2.389313 3.748298 2.407430 6.144206 4.772941 1.526118 0.000000 4.660630 8.524809 1.227567 4.231466 1.388434 4.921270 3.714221 7.282778 1.520261 2.515584 0.000000 8.524998 4.660475 4.232102 1.227553 4.920822 1.388382 7.282024 3.714228 2.515251 1.520267 3.865027 0.000000 2.515991 10.891986 2.993000 6.405476 1.399189 7.400688 1.370866 9.774309 3.768339 5.002223 2.497416 6.267450 0.000000 10.892985 2.515807 6.406914 2.992763 7.400444 1.399374 9.773698 1.370985 5.001956 3.768573 6.267844 2.497393 8.723655 0.000000 1.715034 11.494537 2.901625 7.187530 2.430092 7.804966 2.339760 10.101562 4.468505 5.417402 2.981962 6.835101 1.367817 9.183078 0.000000 11.494310 1.715026 7.188260 2.901277 7.803840 2.430129 10.099771 2.339847 5.416656 4.468432 6.834804 2.981809 9.181997 1.367643 9.812084 0.000000 1.715936 13.002372 5.049779 8.457646 3.491891 9.569909 1.314587 11.947289 5.898516 7.174962 4.671594 8.410782 2.174396 10.882143 2.408732 11.288040 0.000000 13.003672 1.715910 8.459252 5.049466 9.569633 3.491910 11.946629 1.314562 7.174604 5.898662 8.411198 4.671469 10.882205 2.174293 11.289373 2.408710 13.045945 0.000000 6.400951 7.102503 3.093906 2.631366 2.641559 4.033489 4.826417 6.372631 1.096873 2.168451 2.133260 2.737155 3.993085 5.162238 4.843740 5.403064 6.013599 7.311279 0.000000 6.381952 7.154450 3.085673 2.713530 2.647562 4.071808 4.823034 6.405928 1.096603 2.167075 2.139630 2.793793 3.986614 5.205785 4.827344 5.459362 6.002908 7.350200 1.773054 0.000000 7.156012 6.381823 2.714762 3.085500 4.072294 2.647942 6.406574 4.823434 2.167277 1.096672 2.794408 2.139763 5.206648 3.986933 5.460870 4.827186 7.351267 6.003078 3.077722 2.493513 0.000000 7.103387 6.401602 2.632116 3.094114 4.034030 2.641840 6.373063 4.827129 2.168575 1.096943 2.737719 2.133407 5.162838 3.993762 5.403959 4.844280 7.311950 6.014286 2.539715 3.077667 1.773082 0.000000 4.536951 9.344712 3.221802 4.749546 1.016959 6.215924 2.509290 8.605694 2.491111 3.995179 2.077199 4.914333 2.038467 7.408676 3.294354 7.633628 3.783068 9.579992 2.460681 2.479814 4.442289 4.421537 0.000000 9.346885 4.536866 4.751523 3.221667 6.216669 1.016814 8.606452 2.509316 3.995406 2.491470 4.915387 2.077126 7.409851 2.038567 7.635731 3.294254 9.581326 3.783025 4.421251 4.442258 2.480589 2.461003 6.480909 0.000000 2.435828 11.185740 2.379019 7.099459 2.866115 7.388529 3.385969 9.593534 4.414933 5.079825 2.901054 6.570839 2.234422 8.785877 1.079062 9.544555 3.462347 10.828254 4.917474 4.897568 5.012585 4.945272 3.853532 7.091460 0.000000 11.184739 2.435757 7.099806 2.378777 7.386959 2.866290 9.591098 3.386121 5.078954 4.414865 6.570222 2.901042 8.784189 2.234380 9.543891 1.079094 10.826184 3.462329 4.944363 5.010872 4.897346 4.918067 7.088917 3.853556 9.393413 0.000000 2.459380 13.914114 6.125165 9.336135 4.454803 10.563219 2.099898 12.950127 6.854174 8.181961 5.697290 9.367830 3.207190 11.853766 3.470388 12.199376 1.081391 14.024075 6.904090 6.894302 8.378536 8.343286 4.597454 10.612669 4.504073 11.685599 0.000000 13.915900 2.459370 9.338019 6.124905 10.563195 4.454873 12.949789 2.099881 8.181737 6.854420 9.368471 5.697226 11.854167 3.207158 12.201129 3.470405 14.024469 1.081436 8.342735 8.377580 6.894567 6.904887 10.611544 4.597484 11.688124 4.504081 15.016745 0.000000 2.0024731 0.0820175 0.0788711 -14.04992 -14.02350 -14.02347 -10.01567 -10.01567 -9.98440 -9.98439 -9.96400 -9.96398 -9.92890 -9.92888 -9.91373 -9.91363 -7.74339 -7.74338 -5.76434 -5.76433 -5.75946 -5.75945 -5.75563 -5.75563 -0.98610 -0.98475 -0.93952 -0.93946 -0.87174 -0.87154 -0.77239 -0.77235 -0.74023 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0.74984 0.75343 0.75893 0.77830 0.77978 0.79125 0.80901 0.81609 0.83565 0.84275 0.84585 0.88688 0.89695 0.92943 0.93414 0.93760 1.00505 1.02276 1.04095 1.05285 1.07053 1.09231 1.10002 1.14020 1.17215 1.18042 1.22968 1.25647 1.32838 1.33337 1.35232 1.43577 1.44489 1.48335 1.65491 1.69016 5.06181 5.06225 5.09938 5.09962 5.20171 5.20179 7.37368 7.38178 22.35886 22.36162 22.41985 22.45474 22.48334 22.48574 22.60589 22.63904 22.64047 22.67725 31.46083 31.46633 31.51685 31.51788 41.53544 41.54377 191.63068 191.64052 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 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2.163345 2.580517 4.209821 5.011310 5.019042 5.254813 6.298355 7.259119 0.000000 6.577258 7.476065 3.301475 3.231164 2.603718 4.081619 4.741605 6.352771 1.106307 2.194471 2.184766 2.967703 3.995843 5.255428 4.993789 5.743259 6.003750 7.427587 1.773212 0.000000 7.474941 6.577333 3.232310 3.300957 4.080307 2.604101 6.350694 4.742123 2.194471 1.106322 2.967645 2.184640 5.254077 3.996092 5.742609 4.993742 7.425639 6.004139 3.067602 2.463941 0.000000 7.049225 6.668655 2.392776 3.032682 3.958379 2.900121 6.282073 5.109967 2.151987 1.109073 2.580338 2.163383 5.010911 4.208615 5.254269 5.018750 7.258671 6.296605 2.619130 3.067641 1.773276 0.000000 4.631079 9.678725 3.236230 5.152005 1.023444 6.284575 2.458738 8.621298 2.581401 4.038771 2.095529 5.070425 2.055214 7.495661 3.367626 7.907190 3.760910 9.709639 2.900106 2.344117 4.342472 4.468355 0.000000 9.676855 4.631068 5.150765 3.236222 6.284067 1.023448 8.620374 2.458696 4.039297 2.581128 5.069905 2.095512 7.494593 2.055203 7.905552 3.367626 9.708331 3.760869 4.468488 4.344428 2.345009 2.897672 6.492358 0.000000 2.544318 11.322123 2.360957 7.038893 2.941550 7.557670 3.415183 9.800365 4.526351 5.185692 3.007269 6.586049 2.227755 8.902426 1.084663 9.596391 3.571867 11.016825 4.984778 5.113261 5.416891 4.728525 3.924211 7.440690 0.000000 11.323270 2.544345 7.038599 2.361150 7.558909 2.941563 9.802486 3.415188 5.185982 4.526518 6.586438 3.007369 8.903765 2.227756 9.597093 1.084668 11.018870 3.571865 4.729118 5.416721 5.112981 4.985319 7.442558 3.924224 9.328406 0.000000 2.547459 14.188703 6.139151 9.587492 4.494103 10.648332 2.136992 12.999151 6.938664 8.235237 5.765473 9.471934 3.298048 11.936630 3.569148 12.401667 1.088676 14.152970 7.210916 6.862050 8.407190 8.307512 4.567512 10.702392 4.623288 11.911888 0.000000 14.186975 2.547440 9.585715 6.139257 10.648556 4.494073 12.999431 2.136982 8.235940 6.938455 9.471534 5.765484 11.936198 3.298040 12.400026 3.569141 14.152657 1.088675 8.307947 8.409432 6.862527 7.208859 10.703661 4.567457 11.909454 4.623287 15.120530 0.000000 1.9475685 0.0786034 0.0769647 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= 190 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9316 NPrTT= 46766 LenC2= 7132 LenP2D= 22514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.51D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 189 190 190 190 190 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1551.07147965914 -1550.88199198877 0.189487670366 -1551.38734200642 -0.505350017645 -1551.43551135931 -0.048169352893 -1551.49566126163 -0.060149902323 -1551.50511614575 -0.009454884114 -1551.50605672939 -0.000940583644 -1551.50609543995 -0.000038710557 -1551.50610381167 -0.000008371719 -1551.50611864629 -0.000014834630 -1551.50611858042 0.000000065879 -1551.50611869727 -0.000000116851 -1551.50611890770 -0.000000210430 -1551.50611892939 -0.000000021696 -1551.50611893010 -0.000000000708 -1551.50611893022 -0.000000000116 -1551.50611893023 -0.000000000009 -1551.50611893 17 1.547578553781e+03 -6.399996535996e+03 1.928791857292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06910060e-03 3.96009792e-04 -3.51941567e-02 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 16 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.042456558 -0.038337094 0.000346757 -0.042463516 0.038381959 0.000330293 0.018939104 -0.054169608 0.001811980 -0.018923550 0.054225115 0.001828606 0.005746780 0.005018938 0.000772759 -0.005896405 -0.004854078 0.000781465 -0.006090734 0.016411755 -0.000063057 0.006145802 -0.016327553 -0.000037863 -0.000310469 -0.001166575 0.001981714 0.000328331 0.001088571 0.002025513 -0.017557075 0.047212981 -0.004368781 0.017537965 -0.047249544 -0.004422074 -0.037754793 -0.007763631 0.000102979 0.037941770 0.007471331 0.000100303 -0.013368554 -0.024634622 0.000049079 0.013341602 0.024770114 0.000054252 0.026013783 0.036697951 -0.000094553 -0.026119939 -0.036708722 -0.000112859 -0.003975492 0.006201035 0.002484671 -0.002704068 0.005831943 -0.003001714 0.002701441 -0.005789923 -0.002978858 0.003975058 -0.006172206 0.002453205 -0.003182494 0.004930976 -0.000062532 0.003197594 -0.005053613 -0.000061261 -0.007316291 0.000866611 0.000026228 0.007314883 -0.000904198 0.000034461 0.005024917 0.001643973 0.000007725 -0.005002209 -0.001621888 0.000011564 0.054225115 0.018279801 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1551.53746156150 -1551.53748518540 -0.000023623904 -1551.53748492467 0.000000260729 -1551.53748531701 -0.000000392335 -1551.53748535234 -0.000000035328 -1551.53748535732 -0.000000004986 -1551.53748535756 -0.000000000239 -1551.53748535758 -0.000000000023 -1551.53748535760 -0.000000000015 -1551.53748536 9 1.546098047031e+03 -6.347272786628e+03 1.903422138911e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.137324 -88.137319 -18.754361 -18.754351 -14.058471 -14.058457 -14.029553 -14.029546 -10.021768 -10.021759 -9.992710 -9.992704 -9.975384 -9.975377 -9.940356 -9.940350 -9.924875 -9.924783 -7.738708 -7.738703 -5.760233 -5.760228 -5.755786 -5.755781 -5.750818 -5.750813 -0.969867 -0.968492 -0.919567 -0.919455 -0.863201 -0.863066 -0.747627 -0.747600 -0.741560 -0.701955 -0.685497 -0.634886 -0.597080 -0.580753 -0.559639 -0.540328 -0.523703 -0.523426 -0.481217 -0.478483 -0.465420 -0.451599 -0.435839 -0.426309 -0.411599 -0.410354 -0.393759 -0.385405 -0.380381 -0.376937 -0.366810 -0.366298 -0.356082 -0.349390 -0.346892 -0.333036 -0.319239 -0.286203 -0.285852 -0.264517 -0.264499 -0.250644 -0.250606 -0.226504 -0.220819 -0.209948 -0.209817 -0.077986 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0.56629 0.29335 -0.36068 0.01894 -0.62022 0.40864 -0.40115 -0.37701 -0.61637 -0.63095 0.54570 -0.47583 -1.68194 2.03940 -2.56044 1.15139 -1.05270 0.15920 0.65462 0.58458 -0.52189 0.50156 0.32360 0.16320 0.08359 -0.02713 0.00030 -0.00048 0.03061 0.03386 0.25122 -0.26806 -0.04758 0.04154 -0.08767 0.07828 0.01060 -0.00341 0.02522 0.02484 -0.00191 -0.00598 0.00534 0.00294 0.03454 -0.03265 0.01800 -0.02193 0.00147 -0.00026 -0.00915 0.00777 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 0.74109 1.22729 0.97837 1.00734 1.09900 0.84547 1.79472 1.79715 1.80293 0.21063 0.21034 0.20996 0.66155 0.69067 0.75832 0.41535 0.52050 0.74599 0.74109 1.22729 0.97837 1.00734 1.09900 0.84547 1.79472 1.79726 1.80282 0.21063 0.21033 0.20997 0.66160 0.69194 0.75699 0.41547 0.52487 0.74151 1.13252 0.85920 0.97255 0.86548 1.31781 1.03255 1.02789 0.45221 0.25386 0.34876 1.13252 0.85920 0.97255 0.86549 1.31781 1.03248 1.02796 0.45217 0.25584 0.34680 1.15913 0.83112 0.82851 0.72172 0.96339 1.03584 1.13000 0.08773 0.22774 0.40008 1.15913 0.83112 0.82850 0.72173 0.96338 1.03771 1.12815 0.08767 0.23112 0.39668 1.15979 0.83033 0.89075 0.73565 0.93186 1.05759 0.92990 -0.06724 0.28736 0.29319 1.15979 0.83033 0.89076 0.73565 0.93192 1.05490 0.93252 -0.06720 0.28740 0.29311 1.17422 0.81419 0.72138 0.67388 0.85060 0.90228 0.93990 0.07751 0.15788 0.23602 1.17422 0.81419 0.72137 0.67391 0.85058 0.90285 0.93935 0.07751 0.15865 0.23532 1.17456 0.81410 0.78859 0.26502 0.89107 0.82627 0.75399 0.06201 0.05440 0.13435 1.17456 0.81410 0.78859 0.26499 0.89111 0.82484 0.75538 0.06198 0.05587 0.13294 1.17435 0.81432 0.77448 0.18927 0.82248 0.88231 0.86793 -0.14347 0.09551 0.17237 1.17435 0.81432 0.77449 0.18925 0.82250 0.88199 0.86823 -0.14343 0.09705 0.17081 1.17437 0.81422 0.74698 0.67475 0.81258 0.93403 0.86932 0.09839 0.21989 0.27551 1.17437 0.81422 0.74698 0.67474 0.81252 0.93282 0.87060 0.09832 0.22120 0.27429 1.17450 0.81415 0.77663 0.60462 0.92942 0.82877 0.80748 0.11215 0.17578 0.23845 1.17450 0.81415 0.77663 0.60462 0.92935 0.82846 0.80787 0.11211 0.17712 0.23714 0.49891 0.20758 0.51086 0.25630 0.51084 0.25629 0.49890 0.20752 0.48797 0.18066 0.48797 0.18063 0.49563 0.17935 0.49563 0.17936 0.50626 0.21883 0.50626 0.21883 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 S S O O N N N N C C C C C C C C C C H H H H H H H H H H 0.283335 0.283327 -0.262830 -0.262813 -0.385249 -0.385213 -0.049178 -0.049185 -0.547845 -0.547938 0.235637 0.235639 0.350433 0.350437 -0.620043 -0.620056 -0.461946 -0.461950 0.293516 0.232836 0.232870 0.293584 0.331370 0.331392 0.325022 0.325012 0.274918 0.274916 0.00000 5.34769513e-04 5.40915533e-03 -8.24431263e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0014 0.0137 -2.0955 2.0955 -99.2627 -122.2857 -122.1873 6.9568 0.0406 -0.0007 15.3159 -7.7072 -7.6087 6.9568 0.0406 -0.0007 0.0834 0.4240 -45.4514 0.0698 0.1326 -28.2904 -0.0469 0.1685 -14.0237 -5.1507 -13847.6081 -641.4571 -304.2674 588.2122 4.1110 177.5788 -1.2488 2.1952 -0.9798 -2859.9840 -2868.6867 -151.8864 0.0426 0.7241 60.0214 0 -1551.5374854 5.128E-9 2.554E-5 11.3869943,-5.7300911,-5.6569033,5.1722113,0.0301986,-0.0005262 C01 [X(C10H10N4O2S2)] 0.0005348 0.0054092 -0.8244313 @ 0.000023475 -0.000015170 0.000008073 -0.000023188 0.000017061 0.000005808 -0.000002610 0.000064070 -0.000028376 0.000003510 -0.000060018 -0.000033784 0.000056474 0.000017083 -0.000011533 -0.000056062 -0.000015420 -0.000014777 -0.000004761 -0.000026943 0.000008242 0.000004943 0.000028191 0.000006633 -0.000037862 -0.000044578 -0.000005872 0.000037628 0.000046825 -0.000009524 -0.000031278 -0.000089116 0.000042116 0.000030176 0.000079553 0.000056156 -0.000003669 0.000033277 -0.000018793 0.000003320 -0.000032465 -0.000021233 -0.000023240 -0.000013707 0.000013739 0.000023165 0.000012109 0.000015817 0.000004836 0.000014988 -0.000008589 -0.000004714 -0.000016950 -0.000006870 0.000007839 0.000007729 0.000001784 0.000003187 0.000007554 0.000001520 -0.000002107 -0.000008438 0.000002048 -0.000008824 -0.000006137 0.000001687 -0.000007322 -0.000001390 0.000006015 0.000007422 0.000001786 0.000005275 -0.000006629 -0.000000514 -0.000005057 0.000006189 0.000000639 -0.000005121 -0.000002464 0.000003298 -0.000002458 0.000002566 -0.000003318 -0.000002924 272.26259999999985 AuxInfo=1/0/N:9,10,15,16,17,18,13,14,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:28SSO1O1NNN2N2CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s9;s3s5s9;s4s6s10;s5s7;s6s8;s1s13;s2s14;s1s7;s2s8;s9;s9;s10;s10;s5;s6;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000042655 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H10N4O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.26259999999985 0 1 AuxInfo=1/0/N:9,10,15,16,17,18,13,14,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:28SSO1O1NNN2N2CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s9;s3s5s9;s4s6s10;s5s7;s6s8;s1s13;s2s14;s1s7;s2s8;s9;s9;s10;s10;s5;s6;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8641.inp" -scrdir="/scratch/" chk=000042655-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 000042655 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 32 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000105 0.000029 0.081472 0.023898 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.990586e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1346.2151184636 216 496 216 73 73 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 28 28 28 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 0 272.26259999999985 AuxInfo=1/0/N:9,10,15,16,17,18,13,14,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:28SSO1O1NNN2N2CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s9;s3s5s9;s4s6s10;s5s7;s6s8;s1s13;s2s14;s1s7;s2s8;s9;s9;s10;s10;s5;s6;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.469978 0.000000 4.668928 8.970253 0.000000 8.971313 4.669118 4.789209 0.000000 4.008235 9.744897 2.328432 5.206407 0.000000 9.743956 4.008242 5.205496 2.328446 6.164715 0.000000 2.657732 12.056319 4.279919 7.473119 2.380231 8.528965 0.000000 12.054719 2.657733 7.471563 4.279996 8.529028 2.380211 10.883448 0.000000 6.296519 7.294065 2.467873 2.856478 2.457899 3.764655 4.807863 6.135982 0.000000 7.293499 6.296525 2.856607 2.467991 3.764196 2.457768 6.135338 4.807654 1.537400 0.000000 4.828025 8.668095 1.268898 4.242209 1.390884 4.982814 3.707767 7.343022 1.530624 2.536223 0.000000 8.668031 4.828110 4.241895 1.268884 4.983052 1.390893 7.343416 3.707776 2.536359 1.530645 3.852050 0.000000 2.617751 11.090644 2.892994 6.543811 1.408918 7.449184 1.407121 9.805154 3.814284 5.003976 2.493737 6.299839 0.000000 11.089935 2.617760 6.542732 2.893081 7.449537 1.408910 9.805682 1.407124 5.004498 3.814192 6.299683 2.493772 8.763050 0.000000 1.796157 11.698181 2.879832 7.252957 2.518320 7.960862 2.375256 10.269949 4.593311 5.517142 3.086321 6.898453 1.389252 9.305786 0.000000 11.698471 1.796174 7.252220 2.879999 7.961762 2.518326 10.271453 2.375259 5.517585 4.593362 6.898594 3.086403 9.306558 1.389252 9.935392 0.000000 1.816418 13.265492 5.058692 8.674164 3.531824 9.671222 1.321129 12.024035 5.989027 7.237358 4.742668 8.508686 2.252802 10.975801 2.502156 11.476942 0.000000 13.264205 1.816405 8.672610 5.058805 9.671564 3.531804 12.024536 1.321128 7.238015 5.988865 8.508392 4.742693 10.975604 2.252797 11.475654 2.502150 13.190718 0.000000 6.669369 7.049822 3.031579 2.393074 2.901515 3.958638 5.112008 6.282434 1.109054 2.151949 2.163346 2.580517 4.209821 5.011310 5.019042 5.254813 6.298354 7.259120 0.000000 6.577258 7.476065 3.301475 3.231164 2.603718 4.081618 4.741604 6.352771 1.106307 2.194471 2.184766 2.967703 3.995844 5.255428 4.993789 5.743258 6.003750 7.427588 1.773212 0.000000 7.474941 6.577333 3.232310 3.300957 4.080307 2.604101 6.350694 4.742123 2.194471 1.106322 2.967645 2.184640 5.254077 3.996093 5.742608 4.993742 7.425639 6.004140 3.067602 2.463941 0.000000 7.049225 6.668655 2.392777 3.032682 3.958379 2.900120 6.282072 5.109967 2.151987 1.109072 2.580338 2.163383 5.010911 4.208615 5.254269 5.018749 7.258670 6.296605 2.619129 3.067640 1.773275 0.000000 4.631079 9.678725 3.236230 5.152005 1.023444 6.284575 2.458738 8.621297 2.581401 4.038770 2.095529 5.070424 2.055214 7.495661 3.367626 7.907189 3.760910 9.709639 2.900105 2.344116 4.342471 4.468354 0.000000 9.676855 4.631068 5.150766 3.236222 6.284067 1.023448 8.620374 2.458696 4.039297 2.581128 5.069905 2.095512 7.494593 2.055204 7.905552 3.367626 9.708331 3.760869 4.468488 4.344428 2.345009 2.897672 6.492358 0.000000 2.544318 11.322123 2.360957 7.038894 2.941551 7.557670 3.415183 9.800365 4.526352 5.185692 3.007269 6.586049 2.227756 8.902426 1.084663 9.596391 3.571867 11.016826 4.984778 5.113262 5.416891 4.728525 3.924212 7.440690 0.000000 11.323270 2.544344 7.038599 2.361151 7.558909 2.941563 9.802485 3.415189 5.185982 4.526519 6.586439 3.007370 8.903765 2.227756 9.597094 1.084667 11.018870 3.571866 4.729118 5.416721 5.112982 4.985319 7.442558 3.924225 9.328406 0.000000 2.547459 14.188703 6.139151 9.587493 4.494103 10.648333 2.136993 12.999152 6.938665 8.235237 5.765473 9.471934 3.298048 11.936631 3.569148 12.401667 1.088677 14.152971 7.210916 6.862050 8.407191 8.307513 4.567513 10.702393 4.623288 11.911889 0.000000 14.186975 2.547441 9.585716 6.139257 10.648556 4.494074 12.999431 2.136982 8.235940 6.938455 9.471534 5.765485 11.936199 3.298040 12.400026 3.569142 14.152657 1.088675 8.307947 8.409432 6.862527 7.208859 10.703661 4.567457 11.909454 4.623287 15.120530 0.000000 C10H10N4O2S2 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 0 272.26259999999985 AuxInfo=1/0/N:9,10,15,16,17,18,13,14,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:28SSO1O1NNN2N2CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s9;s3s5s9;s4s6s10;s5s7;s6s8;s1s13;s2s14;s1s7;s2s8;s9;s9;s10;s10;s5;s6;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9475684 0.0786034 0.0769647 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= 9316 NPrTT= 46766 LenC2= 7132 LenP2D= 22514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.51D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 189 190 190 190 191 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1551.11912647660 -1550.58849756090 0.530628915703 -1551.33909689782 -0.750599336918 -1551.40661837419 -0.067521476368 -1551.51306984709 -0.106451472900 -1551.53351517415 -0.020445327068 -1551.53706935158 -0.003554177429 -1551.53726034587 -0.000190994290 -1551.53730592706 -0.000045581186 -1551.53731275466 -0.000006827606 -1551.53747423818 -0.000161483516 -1551.53747441559 -0.000000177414 -1551.53747441843 -0.000000002834 -1551.53747457546 -0.000000157037 -1551.53747460426 -0.000000028792 -1551.53747460473 -0.000000000474 -1551.53747460478 -0.000000000049 -1551.53747460477 0.000000000015 -1551.53747460 18 1.546098108319e+03 -6.347272900838e+03 1.903422199450e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 939524096 MDV= 664727813 LenX= 664727813 LenY= 664680716 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= 23436 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752424. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.20D-14 1.15D-09 XBig12= 4.51D+02 8.62D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.20D-14 1.15D-09 XBig12= 2.01D+02 3.17D+00. 84 vectors produced by pass 2 Test12= 1.20D-14 1.15D-09 XBig12= 6.65D-01 1.46D-01. 84 vectors produced by pass 3 Test12= 1.20D-14 1.15D-09 XBig12= 1.40D-03 4.25D-03. 76 vectors produced by pass 4 Test12= 1.20D-14 1.15D-09 XBig12= 3.73D-07 5.54D-05. 17 vectors produced by pass 5 Test12= 1.20D-14 1.15D-09 XBig12= 6.32D-11 7.20D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.15D-09 XBig12= 9.98D-15 8.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 432 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.196 1.274 145.663 0.038 0.002 95.862 441.465 18.798 357.948 0.104 0.002 187.787 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1442.300S 2017-05-12T11:17:55.000+02:00 -88.13732 -88.13732 -18.75436 -18.75435 -14.05847 -14.05846 -14.02955 -14.02955 -10.02177 -10.02176 -9.99271 -9.99270 -9.97538 -9.97538 -9.94035 -9.94035 -9.92487 -9.92478 -7.73870 -7.73870 -5.76023 -5.76022 -5.75578 -5.75578 -5.75081 -5.75081 -0.96987 -0.96849 -0.91957 -0.91945 -0.86320 -0.86307 -0.74763 -0.74760 -0.74156 -0.70195 -0.68550 -0.63489 -0.59708 -0.58075 -0.55964 -0.54033 -0.52370 -0.52343 -0.48122 -0.47848 -0.46542 -0.45160 -0.43584 -0.42631 -0.41160 -0.41035 -0.39376 -0.38540 -0.38038 -0.37694 -0.36681 -0.36630 -0.35608 -0.34939 -0.34689 -0.33304 -0.31924 -0.28620 -0.28585 -0.26452 -0.26450 -0.25064 -0.25061 -0.22651 -0.22082 -0.20995 -0.20982 -0.07799 -0.07730 -0.05239 -0.04511 -0.02293 -0.02269 0.02072 0.02203 0.03904 0.03951 0.04772 0.06067 0.09273 0.10648 0.11676 0.12151 0.12982 0.13133 0.14024 0.14858 0.14938 0.16873 0.17045 0.17304 0.18785 0.19705 0.20500 0.21844 0.23286 0.24959 0.25058 0.25146 0.25346 0.26475 0.26987 0.27520 0.28543 0.29203 0.30044 0.30603 0.31173 0.31532 0.33685 0.33874 0.34386 0.35045 0.35654 0.35849 0.36680 0.37048 0.38031 0.38925 0.39192 0.40592 0.41265 0.41462 0.42836 0.42925 0.43329 0.46796 0.46983 0.48280 0.50028 0.51725 0.52424 0.54928 0.55000 0.56307 0.57426 0.57594 0.59582 0.59915 0.60173 0.60631 0.60819 0.63177 0.63978 0.64574 0.64650 0.70543 0.71904 0.73035 0.75285 0.76241 0.76673 0.77789 0.78199 0.79581 0.82456 0.83425 0.83907 0.84969 0.86476 0.90374 0.90844 0.93880 0.94166 0.96697 0.96884 0.99747 0.99884 1.05256 1.07680 1.13983 1.15941 1.16150 1.19854 1.22323 1.26644 1.27614 1.32282 1.32869 1.41848 1.43559 1.45117 1.67021 1.67188 5.06544 5.06561 5.09059 5.09069 5.17811 5.17832 7.34965 7.35211 22.33653 22.34845 22.39503 22.43743 22.46339 22.46957 22.59069 22.61877 22.62036 22.65401 31.44758 31.45411 31.50807 31.50895 41.53621 41.53896 191.59474 191.59797 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 S S O O N N N N C C C C C C C C C C H H H H H H H H H H 0.283333 0.283327 -0.262802 -0.262784 -0.385221 -0.385181 -0.049178 -0.049181 -0.547827 -0.547917 0.235572 0.235569 0.350424 0.350416 -0.620037 -0.620039 -0.461930 -0.461936 0.293508 0.232835 0.232870 0.293575 0.331368 0.331388 0.325012 0.324999 0.274918 0.274918 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 S S O O N N N N C C C C C C C C C C 0.283333 0.283327 -0.262802 -0.262784 -0.053853 -0.053793 -0.049178 -0.049181 -0.021483 -0.021472 0.235572 0.235569 0.350424 0.350416 -0.295025 -0.295040 -0.187012 -0.187018 0.00000 6.38521406e-04 -4.14560145e-05 8.24417057e-01 2.90195756e+02 1.27380933e+00 1.45662793e+02 3.76902771e-02 1.60075103e-03 9.58623860e+01 -10.4909 -2.1056 -0.0010 0.0009 0.0020 4.6733 13.6072 24.4730 27.2695 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 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 13.5175 23.7698 27.2329 67.6146 79.2200 87.7624 100.4467 103.9579 127.4327 163.3570 187.7756 278.8251 288.8255 310.4943 344.0198 345.4194 382.3411 468.7117 468.7762 543.2696 557.2916 571.6100 592.5342 637.4615 643.0780 649.8678 651.5052 670.5575 688.8990 689.6150 728.7388 735.3466 735.4720 778.9307 791.6624 806.0318 806.4800 811.1651 816.2831 831.6101 928.3407 937.1224 940.0648 958.7263 1016.9515 1077.8193 1117.1244 1121.7970 1154.2060 1187.8531 1199.2910 1210.6883 1212.7957 1244.8092 1273.6586 1276.5699 1331.1556 1365.0639 1440.7284 1441.0781 1444.8347 1453.3366 1498.6616 1506.3100 1549.7991 1550.9648 1605.2398 1613.5184 2978.0715 2984.4787 3031.2957 3052.8420 3233.9585 3233.9759 3281.3783 3281.4136 3532.9236 3533.0037 7.7465 7.4016 7.4109 5.8444 8.1440 3.3567 6.0669 4.1296 5.6541 10.0094 7.1415 7.2185 5.9396 5.0213 8.6067 9.2206 4.7214 4.4587 4.5059 4.8985 5.6888 3.4625 7.0474 9.0895 2.8076 1.2971 1.7453 7.6111 3.6309 3.8448 3.5850 1.2156 1.2194 3.8766 5.5801 1.3402 1.2827 2.9907 4.9093 2.9109 3.7637 4.3720 4.3167 4.6979 2.0613 2.7205 1.4917 1.5588 1.2546 1.6840 1.7595 1.5460 1.5348 1.2579 2.0044 2.5772 1.7551 1.9622 6.6735 4.7260 1.1729 1.1185 2.6888 2.6027 6.6708 7.2722 6.6431 6.0532 1.0612 1.0601 1.0978 1.1005 1.0961 1.0961 1.0968 1.0968 1.0770 1.0770 0.0008 0.0025 0.0032 0.0157 0.0301 0.0152 0.0361 0.0263 0.0541 0.1574 0.1484 0.3306 0.2919 0.2852 0.6001 0.6482 0.4067 0.5771 0.5834 0.8518 1.0410 0.6666 1.4578 2.1762 0.6841 0.3228 0.4365 2.0164 1.0152 1.0773 1.1217 0.3873 0.3886 1.3858 2.0605 0.5130 0.4915 1.1594 1.9273 1.1861 1.9111 2.2621 2.2476 2.5442 1.2560 1.8621 1.0968 1.1558 0.9847 1.3999 1.4911 1.3351 1.3300 1.1484 1.9158 2.4745 1.8323 2.1542 8.1615 5.7826 1.4426 1.3920 3.5581 3.4794 9.4402 10.3067 10.0856 9.2850 5.5450 5.5632 5.9435 6.0428 6.7541 6.7541 6.9579 6.9580 7.9201 7.9204 0.2182 0.4063 1.1113 0.0314 2.3123 2.9941 5.7191 0.4723 8.5864 0.2171 36.8944 6.0651 3.2169 0.1473 6.0774 0.5820 30.8359 8.5885 3.7286 36.9426 0.4906 3.2458 11.3722 2.5404 34.3525 117.3834 9.8193 2.5809 15.9650 5.4006 1.6604 0.0934 0.0173 10.6677 37.5467 153.8373 50.4831 8.5566 48.1412 17.7331 12.1840 15.9904 42.1077 0.5131 10.6409 0.7188 7.0095 0.3761 0.5403 142.1371 0.1703 4.6802 1.4229 110.7106 37.4223 1.3682 40.4412 3.8300 218.6422 11.7480 4.6686 63.7564 975.7459 12.0006 208.2050 2.6726 161.6080 45.3591 3.4667 62.0424 12.9030 17.9576 0.5464 0.5617 12.8269 15.4198 50.4630 27.6832 16 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.03 0.00 0.15 -0.03 0.00 0.15 0.04 -0.05 -0.22 -0.04 0.05 -0.22 -0.02 0.00 -0.07 0.02 0.00 -0.07 -0.03 0.04 0.14 0.03 -0.04 0.14 -0.01 -0.01 -0.24 0.01 0.01 -0.24 0.01 -0.02 -0.18 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