Gaussian 09 GINC-KIMIK2019 CBGUSER 000215367 EM64L-G09RevD.01 21-Nov-2017 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 294.2846999999998 0 1 AuxInfo=1/0/N:18,19,20,7,8,9,10,14,13,12,15,16,17,11,6,3,4,5,2,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)(16,17)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:39SS1OOONCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s1s8;s2s6;s11;s12;s12;s3s14;s4s13;s5s15s16;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2643.inp" -scrdir="/scratch/" chk=000215367.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 000215367 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 32 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 18 18 18 19 19 19 20 20 20 9 10 11 15 18 16 19 17 20 7 8 11 9 21 22 10 23 24 25 26 27 28 12 13 14 16 29 15 30 17 17 31 32 33 34 35 36 37 38 39 1.8157 1.8157 1.6581 1.3733 1.4516 1.3663 1.453 1.3862 1.4542 1.4912 1.4914 1.3563 1.5246 1.116 1.1167 1.5232 1.1153 1.1212 1.1081 1.1069 1.1084 1.1083 1.4886 1.391 1.4036 1.4142 1.0891 1.3982 1.0861 1.4214 1.409 1.0929 1.0951 1.0977 1.093 1.0969 1.0958 1.091 1.0972 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 9 15 16 17 7 7 8 6 6 6 9 9 21 6 6 6 10 10 23 1 1 1 7 7 25 1 1 1 8 8 27 2 2 6 11 11 13 12 12 16 12 12 15 3 3 14 4 4 13 5 5 15 3 3 3 31 31 32 4 4 4 34 34 35 5 5 5 37 37 38 1 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 10 18 19 20 8 11 11 9 21 22 21 22 22 10 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 6 12 12 13 14 14 16 29 29 15 30 30 14 17 17 13 17 17 15 16 16 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 102.0984 117.6873 118.6795 114.5128 114.1718 122.7099 121.8361 110.4661 110.4708 108.4922 110.4063 111.0265 105.8708 110.4149 108.2504 110.419 111.4126 110.2768 105.9635 109.5427 107.063 110.4223 111.2733 111.6289 106.7868 109.5755 110.6781 107.1985 111.4757 111.2605 106.5379 122.6665 117.2723 120.0299 119.7964 118.6831 121.5126 119.3052 121.9519 118.7069 118.8846 119.7014 121.3421 124.7315 114.0313 121.2058 111.9789 127.3838 120.6372 122.4916 118.7964 118.4262 110.2449 110.3592 101.5364 112.0051 111.3559 110.8735 109.7198 110.2652 101.605 110.8139 112.1919 111.8833 110.4959 109.7498 101.8247 111.4791 111.8746 111.0154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 10 10 10 9 9 9 18 18 15 15 15 19 19 16 16 16 20 20 17 17 17 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 2 2 6 6 11 11 14 14 11 11 13 13 12 12 29 29 12 12 30 30 3 3 14 14 4 4 13 13 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 10 10 10 15 15 18 18 18 16 16 19 19 19 17 17 20 20 20 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 7 25 26 8 27 28 14 17 31 32 33 13 17 34 35 36 15 16 37 38 39 9 21 22 9 21 22 10 23 24 10 23 24 2 12 2 12 1 25 26 1 25 26 1 25 26 1 27 28 1 27 28 1 27 28 13 14 13 14 16 29 16 29 15 30 15 30 4 17 4 17 3 17 3 17 5 16 5 16 5 15 5 15 -51.8632 -172.6383 71.471 51.9567 -71.3785 172.8162 -8.229 173.7922 66.7752 -57.4769 -175.0982 176.1764 -3.7684 67.8163 -54.5088 -173.2874 60.8034 -125.4376 57.6315 -65.7044 176.6202 -68.2949 169.2544 53.6189 98.9721 -23.4786 -139.1141 68.3459 -53.8568 -169.4367 -99.0452 138.7521 23.1722 -172.1533 9.9391 -5.8445 176.2478 60.293 178.4785 -62.3263 -177.2185 -59.033 60.1621 -60.1151 58.0704 177.2655 -60.4095 62.4541 -178.7755 59.9145 -177.2218 -58.4514 177.2896 -59.8467 58.9236 -102.83 76.1582 75.1884 -105.8234 178.5631 0.7739 -0.3957 -178.1849 -177.6211 -0.6645 1.349 178.3056 -179.8394 0.1097 -1.9781 177.971 -179.8787 -2.0371 3.2166 -178.9418 -6.4052 179.8138 175.5369 1.7559 5.1545 179.1697 -174.786 -0.7709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 234 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 39 39 39 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= 13861 NPrTT= 68371 LenC2= 12012 LenP2D= 37232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.70D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00389 0.00645 0.00712 0.00830 0.00878 0.01001 0.01011 0.01574 0.01819 0.01906 0.01939 0.02027 0.02041 0.02046 0.02079 0.02097 0.02122 0.02290 0.02935 0.02998 0.03128 0.03653 0.04080 0.04867 0.04991 0.05429 0.05493 0.05971 0.06229 0.08682 0.09008 0.09114 0.09239 0.09926 0.10013 0.10099 0.10586 0.10604 0.10696 0.10712 0.11270 0.11511 0.13028 0.15657 0.15840 0.15913 0.15939 0.15978 0.15993 0.16012 0.16014 0.16056 0.16146 0.16344 0.16769 0.17882 0.19543 0.22680 0.23431 0.23627 0.24059 0.24437 0.24595 0.24860 0.24964 0.24993 0.25768 0.26768 0.28652 0.29046 0.30032 0.31462 0.31504 0.31885 0.32020 0.32128 0.32663 0.32765 0.32794 0.32832 0.32923 0.33237 0.33832 0.33946 0.34042 0.34139 0.34198 0.34240 0.34331 0.34511 0.34714 0.34961 0.35207 0.35731 0.36769 0.38060 0.38634 0.39160 0.40284 0.42520 0.43917 0.44694 0.45359 0.45793 0.47285 0.49311 0.49863 0.51947 0.55539 0.65725 RFO step: Lambda=-3.46653676D-08. 1 2 0.00075434 0.00000035 0.00000031 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3.57267 3.58400 3.26751 2.65487 2.77376 2.65665 2.79853 2.65187 2.79822 2.81442 2.80605 2.61409 2.91736 2.07896 2.09100 2.90716 2.09145 2.08618 2.08435 2.08560 2.08255 2.08324 2.82912 2.67680 2.67800 2.66923 2.06737 2.66398 2.06528 2.70410 2.69086 2.09179 2.09014 2.07838 2.08215 2.09213 2.07988 2.09068 2.08184 2.07977 1.67452 2.04815 2.04372 2.04751 1.98538 2.16104 2.10798 1.94322 1.90786 1.89830 1.90541 1.91528 1.89307 1.96247 1.87963 1.87606 1.91535 1.91222 1.91735 1.96567 1.84083 1.89836 1.92162 1.92964 1.90500 1.94121 1.90795 1.84005 1.93266 1.93130 1.90829 2.14261 2.08222 2.05694 2.11134 2.08692 2.08137 2.10464 2.12091 2.05703 2.10265 2.05945 2.12022 2.15998 2.01824 2.10494 2.03540 2.14205 2.10386 2.15249 2.06130 2.06737 1.94308 1.93769 1.83250 1.91395 1.91663 1.91861 1.93408 1.91982 1.83142 1.92411 1.93480 1.91773 1.92192 1.93063 1.82938 1.92753 1.91911 1.93314 -0.91043 -3.00677 1.23491 0.90657 -1.23294 3.00064 -0.07575 3.05771 1.12252 -1.01516 -3.08770 2.20045 -1.00677 1.04453 -1.08754 3.13382 0.98562 -2.22548 1.01204 -1.12346 3.07539 -1.13581 3.04082 0.97675 1.75119 -0.35538 -2.41945 1.16172 -0.95051 -3.01552 -1.73384 2.43711 0.37210 -2.72363 0.47567 0.14632 -2.93757 1.07486 3.12396 -1.05288 -3.10032 -1.05122 1.05513 -1.02772 1.02137 3.12772 -1.09462 1.03059 -3.13370 0.99701 3.12221 -1.04208 3.10356 -1.05442 1.06448 -2.29370 0.75668 0.79225 -2.44055 3.07714 -0.02627 0.02647 -3.07694 -3.07923 0.01828 -0.02727 3.07023 3.09177 0.01428 -0.08664 3.11905 3.12056 -0.01251 0.02461 -3.10846 -0.00953 -3.08138 3.12421 0.05235 0.08103 -3.12662 -3.12869 -0.05315 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00005 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 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-0.00009 -0.00027 -0.00006 -0.00024 0.00002 0.00019 -0.00010 0.00008 3.57281 3.58402 3.26739 2.65486 2.77376 2.65668 2.79853 2.65187 2.79823 2.81443 2.80607 2.61406 2.91730 2.07898 2.09099 2.90712 2.09146 2.08617 2.08434 2.08558 2.08253 2.08324 2.82916 2.67685 2.67796 2.66919 2.06737 2.66402 2.06527 2.70406 2.69088 2.09177 2.09013 2.07838 2.08218 2.09216 2.07986 2.09066 2.08184 2.07977 1.67462 2.04824 2.04340 2.04756 1.98536 2.16091 2.10798 1.94321 1.90789 1.89829 1.90551 1.91529 1.89296 1.96248 1.87960 1.87614 1.91533 1.91232 1.91719 1.96557 1.84073 1.89834 1.92176 1.92970 1.90501 1.94113 1.90802 1.83999 1.93267 1.93135 1.90827 2.14270 2.08219 2.05689 2.11125 2.08701 2.08137 2.10463 2.12085 2.05710 2.10266 2.05947 2.12019 2.15999 2.01824 2.10493 2.03558 2.14185 2.10386 2.15258 2.06120 2.06739 1.94307 1.93770 1.83250 1.91398 1.91661 1.91859 1.93401 1.91984 1.83151 1.92409 1.93482 1.91769 1.92192 1.93063 1.82937 1.92753 1.91913 1.93315 -0.91039 -3.00678 1.23495 0.90650 -1.23304 3.00055 -0.07604 3.05744 1.12276 -1.01498 -3.08749 2.19956 -1.00778 1.04441 -1.08761 3.13374 0.98542 -2.22551 1.01194 -1.12355 3.07531 -1.13598 3.04051 0.97657 1.75035 -0.35634 -2.42028 1.16187 -0.95033 -3.01518 -1.73305 2.43794 0.37309 -2.72291 0.47632 0.14633 -2.93762 1.07489 3.12388 -1.05280 -3.10020 -1.05121 1.05530 -1.02769 1.02131 3.12781 -1.09460 1.03066 -3.13360 0.99700 3.12226 -1.04201 3.10340 -1.05452 1.06440 -2.29377 0.75663 0.79224 -2.44054 3.07696 -0.02635 0.02626 -3.07704 -3.07920 0.01835 -0.02723 3.07033 3.09179 0.01442 -0.08672 3.11910 3.12077 -0.01233 0.02477 -3.10833 -0.00962 -3.08165 3.12414 0.05211 0.08105 -3.12642 -3.12878 -0.05307 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.003845 0.000754 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.386801e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 18 18 18 19 19 19 20 20 20 9 10 11 15 18 16 19 17 20 7 8 11 9 21 22 10 23 24 25 26 27 28 12 13 14 16 29 15 30 17 17 31 32 33 34 35 36 37 38 39 1.8906 1.8966 1.7291 1.4049 1.4678 1.4058 1.4809 1.4033 1.4808 1.4893 1.4849 1.3833 1.5438 1.1001 1.1065 1.5384 1.1067 1.104 1.103 1.1037 1.102 1.1024 1.4971 1.4165 1.4171 1.4125 1.094 1.4097 1.0929 1.4309 1.4239 1.1069 1.1061 1.0998 1.1018 1.1071 1.1006 1.1063 1.1017 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 9 15 16 17 7 7 8 6 6 6 9 9 21 6 6 6 10 10 23 1 1 1 7 7 25 1 1 1 8 8 27 2 2 6 11 11 13 12 12 16 12 12 15 3 3 14 4 4 13 5 5 15 3 3 3 31 31 32 4 4 4 34 34 35 5 5 5 37 37 38 1 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 10 18 19 20 8 11 11 9 21 22 21 22 22 10 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 6 12 12 13 14 14 16 29 29 15 30 30 14 17 17 13 17 17 15 16 16 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 95.9428 117.3504 117.0965 117.3138 113.7542 123.8183 120.7784 111.3386 109.3126 108.7646 109.172 109.7376 108.465 112.4412 107.6947 107.4902 109.7416 109.5623 109.8559 112.6245 105.4717 108.7683 110.101 110.56 109.1482 111.223 109.3176 105.427 110.733 110.6551 109.3369 122.7625 119.3021 117.854 120.9707 119.5719 119.2536 120.5872 121.519 117.8591 120.4729 117.9978 121.4797 123.7576 115.6365 120.6043 116.6196 122.7302 120.5424 123.3287 118.1039 118.4513 111.3302 111.0215 104.9944 109.661 109.8148 109.9284 110.8147 109.9976 104.9328 110.2433 110.8558 109.8777 110.118 110.6171 104.816 110.4391 109.9569 110.7609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 10 10 10 9 9 9 18 18 15 15 15 19 19 16 16 16 20 20 17 17 17 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 2 2 6 6 11 11 14 14 11 11 13 13 12 12 29 29 12 12 30 30 3 3 14 14 4 4 13 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 9 10 10 10 15 15 18 18 18 16 16 19 19 19 17 17 20 20 20 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 7 25 26 8 27 28 14 17 31 32 33 13 17 34 35 36 15 16 37 38 39 9 21 22 9 21 22 10 23 24 10 23 24 2 12 2 12 1 25 26 1 25 26 1 25 26 1 27 28 1 27 28 1 27 28 13 14 13 14 16 29 16 29 15 30 15 30 4 17 4 17 3 17 3 17 5 16 5 16 5 15 5 -52.164 -172.2755 70.7549 51.9428 -70.6425 171.9237 -4.3403 175.1936 64.3159 -58.1646 -176.912 126.0762 -57.6838 59.847 -62.3116 179.5546 56.472 -127.5107 57.9854 -64.3694 176.2071 -65.0768 174.2259 55.9636 100.3355 -20.3617 -138.624 66.5618 -54.4603 -172.7765 -99.342 139.6359 21.3197 -156.0525 27.2537 8.3835 -168.3103 61.5852 178.9896 -60.3254 -177.6351 -60.2306 60.4543 -58.8842 58.5203 179.2052 -62.717 59.0483 -179.5479 57.1244 178.8897 -59.7066 177.821 -60.4137 60.9901 -131.4192 43.3545 45.3927 -139.8335 176.307 -1.5053 1.5168 -176.2955 -176.4268 1.0471 -1.5627 175.9112 177.1455 0.8179 -4.9639 178.7085 178.7948 -0.7169 1.4103 -178.1014 -0.546 -176.5502 179.0038 2.9995 4.6425 -179.142 -179.2606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2846999999998 AuxInfo=1/0/N:18,19,20,7,8,9,10,14,13,12,15,16,17,11,6,3,4,5,2,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)(16,17)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:39SS1OOONCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s1s8;s2s6;s11;s12;s12;s3s14;s4s13;s5s15s16;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.181246 0.000000 7.355397 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1.806166 0.000000 9.830205 7.529415 4.847219 2.137005 2.247546 7.085326 6.977338 8.416773 8.188496 9.589452 6.480917 5.115750 4.069992 5.159367 4.212328 2.765189 2.864082 6.254421 1.101828 3.437812 6.044761 7.207062 8.575272 8.572735 8.357912 8.216820 9.641917 10.539756 4.475823 6.182026 6.866807 6.474915 6.719210 0.000000 9.343797 6.785534 5.540381 2.130770 3.520201 6.392073 6.522307 7.545118 7.923693 8.884431 5.845179 4.733761 3.591518 5.144137 4.615285 2.772728 3.461919 6.781932 1.107108 4.928269 5.788246 6.612581 7.602098 7.569883 8.239773 8.085171 9.045920 9.726660 3.678355 6.146102 7.376783 6.732986 7.420727 1.812143 0.000000 9.705986 8.037884 6.351396 2.060223 3.815396 7.114452 6.868105 8.319541 8.188763 9.585476 6.818435 5.652751 4.331919 6.110010 5.456913 3.338045 4.077005 7.733671 1.100626 4.911244 6.034491 6.813655 8.240608 8.553420 8.266874 8.456289 9.842361 10.460168 4.291578 7.187229 8.221890 7.903720 8.321549 1.813528 1.807121 0.000000 9.016894 7.704614 3.454992 3.945681 2.131565 7.093081 6.582894 8.576310 7.138484 9.219375 6.529255 5.109781 4.716598 4.555489 3.406200 3.618992 2.745282 4.746905 4.460768 1.106343 5.500588 7.167210 8.982666 9.003443 7.065467 6.821239 9.022389 10.310779 5.537011 5.329751 4.935217 5.570207 5.023033 3.865533 5.300066 5.029253 0.000000 9.656217 7.441776 2.263509 4.803018 2.134272 7.490961 7.304147 8.942805 7.850572 9.568234 6.627961 5.214821 5.158324 4.249567 2.912353 4.129519 2.796198 3.454197 5.065915 1.101664 6.301049 8.043306 9.515578 9.186944 7.985533 7.344798 9.197168 10.646922 6.152306 4.804184 3.907205 4.308606 3.472606 4.291550 5.640085 5.863032 1.813535 0.000000 10.588259 8.601294 3.830872 4.475940 2.058481 8.345563 8.024710 9.821401 8.738517 10.602900 7.614795 6.126685 5.651385 5.466792 4.104661 4.346671 3.335190 5.157560 4.385556 1.100569 6.953841 8.572604 10.229838 10.107308 8.751107 8.421105 10.384431 11.675781 6.471329 6.227131 5.673784 5.885178 5.175514 3.447922 5.143817 4.938986 1.807323 1.812311 0.000000 0.4440718 0.1475627 0.1334950 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= 243 243 243 244 245 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 68371 LenC2= 11880 LenP2D= 36614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.46D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 241 241 241 241 241 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1619.89501232489 -1619.96500497461 -0.069992649721 -1620.10692456891 -0.141919594296 -1620.10606590127 0.000858667634 -1620.13693115430 -0.030865253026 -1620.13948248061 -0.002551326309 -1620.13980760953 -0.000325128926 -1620.13986282156 -0.000055212026 -1620.13986726016 -0.000004438598 -1620.14006644947 -0.000199189311 -1620.14006694786 -0.000000498393 -1620.14006683930 0.000000108557 -1620.14006704660 -0.000000207296 -1620.14006707450 -0.000000027896 -1620.14006707661 -0.000000002112 -1620.14006707677 -0.000000000159 -1620.14006707680 -0.000000000038 -1620.14006708 17 1.615124269183e+03 -7.587916552927e+03 2.466554505033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.75465883e-01 -3.06462234e-01 1.74553314e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034687223 -0.013240807 0.037030092 0.004881879 -0.018556688 -0.042940014 -0.010150548 -0.007889083 0.000778848 -0.001917903 0.010195845 -0.000911995 -0.005125757 -0.005865516 -0.004131297 0.010772877 0.008623066 0.017490041 -0.013004300 0.015950884 -0.000742724 0.003685075 0.013015769 -0.018557126 -0.018511874 -0.000056993 0.004714177 -0.000043293 -0.008528074 -0.020150682 -0.006977594 0.005590647 0.009136605 0.013011536 0.001305844 0.004577853 -0.002945445 -0.000803972 0.001401398 -0.001847166 -0.005296227 0.000510401 0.002925200 0.011883390 0.002158632 0.018306733 -0.004647334 -0.005005330 0.010493032 0.003857512 -0.008471487 -0.013146191 0.000277871 0.002418625 -0.001420015 0.012938300 -0.006847305 -0.015476307 -0.003469556 -0.003497104 0.006788780 -0.004471604 -0.005269324 -0.000595605 -0.006869960 -0.001089433 -0.003104131 -0.005466074 0.003053168 -0.008054335 -0.000388236 0.009839976 0.003052954 0.000626640 -0.003071393 -0.000808938 0.002515696 -0.002274829 -0.000943958 0.003972206 -0.000715263 -0.002569559 0.002757657 0.002979372 0.000917057 0.002305691 0.000183602 0.002294333 -0.003704796 -0.000585029 0.007119923 -0.004891233 0.003569988 0.003459458 -0.003673193 -0.005262146 0.003117642 -0.007996390 -0.000340742 -0.006059445 0.002005551 0.005495988 -0.004326405 0.002296331 0.000709090 -0.006694710 0.004529281 0.002208181 0.003816602 0.003886183 0.009443731 -0.000693650 -0.001721819 0.003892089 -0.004913174 -0.000996810 0.008271365 0.042940014 0.009453810 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1620.16505425206 -1620.16508335810 -0.000029106035 -1620.16520933767 -0.000125979571 -1620.16520732077 0.000002016897 -1620.16521001795 -0.000002697177 -1620.16521000322 0.000000014731 -1620.16521016747 -0.000000164250 -1620.16521017448 -0.000000007013 -1620.16521017477 -0.000000000288 -1620.16521017487 -0.000000000100 -1620.16521017491 -0.000000000042 -1620.16521017 11 1.614053218639e+03 -7.504348355757e+03 2.425488307298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74105 1.22734 0.97779 1.00868 1.07302 0.86249 1.79199 1.81111 1.79188 0.21241 0.20943 0.21223 0.61127 0.85614 0.61194 0.45467 0.93193 0.43176 0.74103 1.22737 0.97761 1.00889 1.05960 0.90016 1.80945 1.79324 1.79321 0.21009 0.21312 0.21292 0.82899 0.61291 0.61601 0.94357 0.59482 0.51759 1.13232 0.85938 0.94230 0.90773 1.16637 0.97040 1.29489 0.38261 0.16195 0.47130 1.13232 0.85942 0.94169 0.90733 1.16889 1.03582 1.22423 0.33235 0.26043 0.43159 1.13230 0.85944 0.93866 0.91101 1.03820 1.27334 1.12175 0.25657 0.43054 0.33461 1.15925 0.83105 0.82437 0.69867 0.97065 1.10758 0.97747 0.08678 0.28814 0.09666 1.17432 0.81418 0.73433 0.62758 0.96727 0.90634 0.76212 0.17825 0.13815 0.03945 1.17431 0.81422 0.73482 0.61306 0.77216 0.92841 0.93712 0.03577 0.17024 0.17358 1.17434 0.81421 0.71501 0.78778 0.79893 0.92806 0.91271 0.12178 0.23793 0.18515 1.17433 0.81423 0.71725 0.77318 0.92903 0.92097 0.78924 0.20406 0.21492 0.12070 1.17456 0.81390 0.75669 0.67744 0.87653 0.79028 0.84174 0.17534 0.18022 0.13277 1.17434 0.81388 0.75130 0.42042 0.88579 0.91948 0.80100 -0.19771 -0.30164 0.18357 1.17432 0.81395 0.74469 0.57840 0.90899 0.92711 0.79972 0.17225 0.16559 0.25137 1.17428 0.81395 0.74238 0.58833 0.88812 0.94578 0.81092 0.13245 0.20023 0.24152 1.17441 0.81388 0.76925 0.32242 0.87374 0.83113 0.83834 -0.01393 -0.10761 0.20002 1.17442 0.81391 0.76591 0.34943 0.93189 0.78029 0.82656 -0.05379 -0.02274 0.19020 1.17435 0.81392 0.75910 0.36764 0.77094 0.92568 0.85792 -0.01304 0.07274 0.21783 1.17435 0.81430 0.74877 0.69146 0.96398 0.71314 0.95584 0.20875 0.07831 0.18666 1.17438 0.81431 0.74832 0.69331 0.80962 0.92851 0.88762 0.12410 0.18004 0.16382 1.17438 0.81431 0.74892 0.69053 0.91708 0.93774 0.76940 0.18216 0.17695 0.10399 0.51141 0.21860 0.51099 0.25481 0.51168 0.25394 0.50364 0.23454 0.50812 0.23227 0.50829 0.22643 0.50715 0.20524 0.50856 0.23323 0.51145 0.21072 0.50977 0.21027 0.51194 0.26479 0.51062 0.25018 0.51302 0.24410 0.50782 0.22630 0.51275 0.27164 0.51431 0.25857 0.51250 0.27036 0.50861 0.22909 0.51431 0.25627 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.182854 -0.060590 -0.289248 -0.294085 -0.296438 -0.040622 -0.341990 -0.353681 -0.675890 -0.657933 -0.419452 0.549584 -0.536388 -0.537952 0.298335 0.243943 0.052907 -0.535562 -0.524046 -0.515466 0.269986 0.234199 0.234381 0.261824 0.259613 0.265278 0.287607 0.258209 0.277833 0.279957 0.223272 0.239198 0.242888 0.265878 0.215609 0.227123 0.217141 0.262299 0.229422 0.00000 -7.52916786e-01 -8.15906738e-02 9.28430695e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9137 -0.2074 2.3598 3.0454 -129.6797 -123.6899 -138.1551 8.3352 -6.2208 -5.8748 0.8285 6.8183 -7.6468 8.3352 -6.2208 -5.8748 -230.0334 11.7185 -23.2535 -100.0726 26.7420 -45.0619 -84.7879 25.7810 -28.4152 3.9873 -7946.0541 -1802.3238 -1285.6259 243.3491 -549.2148 309.7899 -161.9477 -50.3863 -141.3782 -1542.4437 -1574.1281 -576.0279 -43.2105 22.4758 122.4677 0 -1620.1652102 7.261E-9 1.505E-5 0.6159717,5.069264,-5.6852358,6.1970523,-4.6250305,-4.3678003 C01 [X(C14H19N1O3S2)] -0.7529168 -0.0815907 0.9284307 @ 0.000026669 0.000007633 -0.000001658 -0.000023524 0.000009571 0.000034223 0.000022342 0.000002418 0.000014505 -0.000012022 0.000017485 0.000019481 0.000001465 0.000008046 -0.000005510 -0.000024092 0.000007804 -0.000010611 0.000029909 -0.000041461 0.000003040 0.000008882 -0.000035646 0.000026399 -0.000063552 0.000020788 0.000000254 -0.000013288 0.000005714 -0.000019157 0.000050214 0.000001239 -0.000025665 -0.000020733 -0.000049960 -0.000003639 -0.000009684 0.000017147 0.000010840 0.000027566 0.000011341 -0.000004823 -0.000022899 0.000014070 0.000005146 0.000014415 0.000001596 -0.000019434 -0.000008738 -0.000017845 -0.000014902 0.000000849 -0.000000048 -0.000002467 0.000015614 -0.000006921 0.000004202 0.000002197 0.000004265 0.000012818 -0.000005040 0.000016825 0.000000136 -0.000007545 0.000002903 0.000002245 0.000003482 0.000002141 -0.000009223 0.000005701 0.000020883 -0.000005071 0.000011669 -0.000005935 0.000001484 0.000007821 0.000002357 0.000002984 0.000005294 0.000001859 -0.000001073 0.000002574 -0.000005054 0.000006093 0.000003918 -0.000005420 -0.000002619 -0.000003828 0.000001575 0.000001059 -0.000007579 0.000001837 0.000002823 -0.000003597 -0.000001783 0.000003931 -0.000001537 -0.000002491 0.000001354 -0.000004717 -0.000004300 0.000000372 -0.000000084 -0.000000782 -0.000011042 -0.000003877 -0.000003380 -0.000008049 -0.000002711 -0.000000544 -0.000005387 -0.000001121 0.000001430 -0.000000394 -0.000000414 0.000000642 -0.000002665 294.2846999999998 AuxInfo=1/0/N:18,19,20,7,8,9,10,14,13,12,15,16,17,11,6,3,4,5,2,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)(16,17)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:39SS1OOONCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s1s8;s2s6;s11;s12;s12;s3s14;s4s13;s5s15s16;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000215367 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H19NO3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2846999999998 0 1 AuxInfo=1/0/N:18,19,20,7,8,9,10,14,13,12,15,16,17,11,6,3,4,5,2,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)(16,17)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:39SS1OOONCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s1s8;s2s6;s11;s12;s12;s3s14;s4s13;s5s15s16;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3375.inp" -scrdir="/scratch/" chk=000215367-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000215367 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 32 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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| 0.000137 0.000046 0.074596 0.023328 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.131653e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1844.6415817570 254 580 254 83 83 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2846999999998 AuxInfo=1/0/N:18,19,20,7,8,9,10,14,13,12,15,16,17,11,6,3,4,5,2,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)(16,17)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:39SS1OOONCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s1s8;s2s6;s11;s12;s12;s3s14;s4s13;s5s15s16;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.252596 0.000000 8.486577 5.460311 0.000000 7.839574 6.280048 4.883191 0.000000 9.097965 6.735244 2.811428 2.847339 0.000000 3.252520 2.737171 6.105332 5.251175 6.543711 0.000000 2.864116 4.104048 6.308719 4.978421 6.416845 1.489327 0.000000 2.841840 3.090458 7.445433 6.569705 7.990145 1.484898 2.490916 0.000000 1.890574 4.746893 6.870438 6.248584 7.334330 2.504934 1.543802 3.047317 0.000000 1.896568 3.777375 8.044717 7.730141 8.903169 2.513095 3.078648 1.538401 2.813133 0.000000 4.397141 1.729092 4.999888 4.932724 5.754582 1.383317 2.534744 2.494137 3.455361 3.422205 0.000000 5.389903 2.786560 3.764481 3.709862 4.259170 2.467811 2.974737 3.842851 4.006917 4.765548 1.497106 0.000000 5.922876 3.951050 4.227062 2.398126 3.725503 3.022428 3.145455 4.398068 4.455019 5.522354 2.535817 1.416499 0.000000 6.265705 3.216875 2.482357 4.231571 3.770471 3.660656 4.097372 4.969545 4.807349 5.654407 2.518669 1.417137 2.444721 0.000000 7.422130 4.555260 1.404896 3.764253 2.494700 4.859087 5.056290 6.245397 5.799888 6.979597 3.817273 2.453944 2.824533 1.409719 0.000000 7.137444 5.104744 3.704107 1.405838 2.424771 4.400290 4.321997 5.802823 5.513753 6.876029 3.832031 2.457199 1.412497 2.828028 2.452894 0.000000 7.812754 5.378943 2.400194 2.483688 1.403311 5.174083 5.155163 6.614843 6.107940 7.524382 4.352828 2.856956 2.463121 2.467569 1.430949 1.423942 0.000000 8.566195 5.260729 1.467810 6.186999 4.276268 6.384838 6.764382 7.574594 7.122133 7.980647 5.194488 4.282913 5.115884 2.867160 2.454180 4.903049 3.741285 0.000000 9.236192 7.150400 5.335225 1.480919 2.946485 6.482207 6.373825 7.740840 7.687946 8.989351 6.019534 4.780640 3.557419 5.124978 4.441487 2.462945 3.099776 6.690669 0.000000 9.562756 7.611799 2.928185 3.996096 1.480753 7.353349 7.052125 8.830638 7.721177 9.559819 6.612448 5.140717 4.790593 4.438880 3.107071 3.592098 2.463515 4.291881 4.215761 0.000000 3.831204 4.358367 5.501341 4.080587 5.405351 2.124181 1.100136 3.426625 2.170057 4.082190 2.653662 2.488735 2.437783 3.506711 4.241396 3.411623 4.203470 6.123707 5.518538 5.995574 0.000000 3.040787 4.849381 7.191417 5.109033 6.960148 2.121952 1.106507 2.705746 2.182078 3.429584 3.326358 3.764829 3.597115 5.010136 5.880238 4.733603 5.769937 7.752080 6.474100 7.668914 1.790464 0.000000 2.994179 4.051584 8.179203 6.631328 8.395557 2.104476 2.676055 1.106746 3.366020 2.177564 3.290967 4.461039 4.702286 5.723768 6.901087 6.081096 7.070282 8.447745 7.792431 9.286956 3.654539 2.415443 0.000000 3.822974 2.555792 7.511910 6.880189 8.194489 2.099759 3.413886 1.103958 4.055565 2.173180 2.561841 4.000407 4.653710 5.046613 6.359922 6.054986 6.811127 7.545140 7.910888 9.130157 4.208935 3.667997 1.809307 0.000000 2.429694 5.792146 7.298427 6.395748 7.525652 3.456287 2.184110 4.032190 1.102991 3.785833 4.397727 4.707452 4.939979 5.454241 6.262348 5.821572 6.420741 7.660391 7.871417 7.780081 2.510230 2.510995 4.160150 5.081026 0.000000 2.476887 4.433088 6.245341 6.435525 7.086479 2.773117 2.190455 3.447717 1.103651 3.051953 3.321727 3.801512 4.529053 4.303647 5.323756 5.511408 5.855983 6.334220 7.844855 7.361028 2.518924 3.101317 4.045297 4.290918 1.798117 0.000000 2.488830 3.338718 7.544949 7.911251 8.733822 2.778084 3.474407 2.186672 3.058974 1.102037 3.282510 4.608949 5.602402 5.251445 6.615309 6.901366 7.351326 7.306847 9.149261 9.312435 4.312391 4.097676 3.097615 2.523348 4.088529 2.886333 0.000000 2.434050 4.457853 9.072725 8.670603 9.941559 3.464047 4.062138 2.185960 3.783262 1.102401 4.354447 5.760541 6.482829 6.666714 8.013013 7.863442 8.556479 8.956077 9.893230 10.638329 5.107378 4.226668 2.521943 2.526095 4.659175 4.080102 1.798422 0.000000 5.679173 4.248738 5.318569 2.571775 4.577048 2.842178 2.906691 4.042312 4.394197 5.312999 2.781229 2.196264 1.094003 3.447786 3.917368 2.153185 3.437964 6.189569 3.723809 5.681964 2.416762 3.028177 4.102545 4.349384 4.850073 4.722132 5.603180 6.186052 0.000000 6.249918 2.874819 2.771282 5.322693 4.676435 3.902996 4.510775 5.025498 4.970851 5.493402 2.690311 2.157967 3.422656 1.092899 2.188791 3.919563 3.466776 2.556769 6.185883 5.190904 4.111806 5.512512 5.926556 5.005370 5.716204 4.289930 4.897777 6.462373 4.338417 0.000000 7.882025 5.097630 2.135825 6.506628 4.831831 6.049336 6.339772 7.196611 6.476709 7.411152 4.974147 4.229724 5.212433 2.866995 2.799062 5.182514 4.146660 1.106927 7.216420 4.717665 5.765262 7.385920 8.109811 7.260727 6.993195 5.593938 6.677555 8.393775 6.254885 2.348855 0.000000 8.563060 4.652568 2.131329 6.384943 4.743092 6.198038 6.813553 7.270884 7.268134 7.741832 4.899525 4.164839 5.104142 2.834887 2.750297 5.064266 4.065077 1.106055 6.821448 5.045520 6.290184 7.784491 8.176802 7.086666 7.937023 6.513867 7.048670 8.650215 6.123490 2.350732 1.809006 0.000000 9.594024 6.306489 2.049251 6.927178 4.683173 7.480699 7.818613 8.670857 8.131143 9.044205 6.293578 5.351431 6.097948 3.939551 3.329087 5.728948 4.446345 1.099830 7.294398 4.465184 7.139716 8.803512 9.546880 8.631493 8.616604 7.313117 8.338661 10.014289 7.183165 3.650446 1.805626 1.806166 0.000000 9.830205 7.529415 4.847219 2.137006 2.247546 7.085327 6.977337 8.416772 8.188496 9.589452 6.480917 5.115750 4.069991 5.159367 4.212328 2.765189 2.864082 6.254421 1.101828 3.437811 6.044760 7.207062 8.575272 8.572735 8.357912 8.216819 9.641917 10.539756 4.475823 6.182025 6.866807 6.474914 6.719210 0.000000 9.343798 6.785535 5.540381 2.130771 3.520201 6.392074 6.522307 7.545118 7.923694 8.884432 5.845179 4.733761 3.591519 5.144137 4.615285 2.772728 3.461919 6.781932 1.107108 4.928269 5.788247 6.612582 7.602098 7.569884 8.239773 8.085172 9.045921 9.726660 3.678356 6.146102 7.376784 6.732986 7.420727 1.812143 0.000000 9.705987 8.037884 6.351396 2.060223 3.815395 7.114452 6.868105 8.319541 8.188763 9.585476 6.818435 5.652751 4.331919 6.110010 5.456913 3.338045 4.077005 7.733671 1.100625 4.911244 6.034491 6.813655 8.240607 8.553420 8.266874 8.456288 9.842361 10.460167 4.291578 7.187228 8.221890 7.903719 8.321549 1.813528 1.807121 0.000000 9.016895 7.704614 3.454992 3.945681 2.131565 7.093082 6.582894 8.576310 7.138484 9.219375 6.529255 5.109782 4.716598 4.555488 3.406200 3.618992 2.745282 4.746904 4.460768 1.106342 5.500588 7.167210 8.982666 9.003443 7.065467 6.821238 9.022390 10.310779 5.537012 5.329751 4.935217 5.570207 5.023033 3.865533 5.300067 5.029253 0.000000 9.656217 7.441776 2.263509 4.803018 2.134272 7.490962 7.304147 8.942805 7.850572 9.568235 6.627961 5.214822 5.158325 4.249567 2.912353 4.129519 2.796198 3.454197 5.065915 1.101665 6.301049 8.043306 9.515578 9.186945 7.985533 7.344798 9.197168 10.646922 6.152306 4.804183 3.907205 4.308606 3.472606 4.291550 5.640085 5.863032 1.813535 0.000000 10.588259 8.601294 3.830871 4.475940 2.058481 8.345563 8.024710 9.821401 8.738517 10.602900 7.614796 6.126685 5.651386 5.466792 4.104661 4.346671 3.335190 5.157560 4.385557 1.100568 6.953841 8.572604 10.229837 10.107308 8.751107 8.421104 10.384432 11.675780 6.471330 6.227130 5.673784 5.885177 5.175514 3.447923 5.143817 4.938987 1.807322 1.812310 0.000000 C14H19NO3S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2846999999998 AuxInfo=1/0/N:18,19,20,7,8,9,10,14,13,12,15,16,17,11,6,3,4,5,2,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)(16,17)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:39SS1OOONCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s1s8;s2s6;s11;s12;s12;s3s14;s4s13;s5s15s16;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4440718 0.1475627 0.1334949 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= 13861 NPrTT= 68371 LenC2= 11880 LenP2D= 36614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.46D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 241 241 241 241 241 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1619.92794953984 -1619.98261943678 -0.054669896942 -1620.13438093904 -0.151761502254 -1620.13941898051 -0.005038041470 -1620.16099897223 -0.021579991725 -1620.16459476344 -0.003595791210 -1620.16504607005 -0.000451306613 -1620.16508607547 -0.000040005419 -1620.16509318566 -0.000007110190 -1620.16511077963 -0.000017593969 -1620.16511317865 -0.000002399016 -1620.16511194776 0.000001230891 -1620.16511348951 -0.000001541753 -1620.16511353308 -0.000000043567 -1620.16511353855 -0.000000005469 -1620.16511353879 -0.000000000244 -1620.16511353892 -0.000000000130 -1620.16511353895 -0.000000000032 -1620.16511354 18 1.614053699471e+03 -7.504349204960e+03 2.425488810193e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215644 IEndB= 215644 NGot= 402653184 MDV= 402518951 LenX= 402518951 LenY= 402453994 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 5.47D+02 1.25D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 2.23D+02 2.46D+00. 117 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 8.83D-01 6.27D-02. 117 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 5.68D-04 1.74D-03. 82 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 7.32D-08 2.61D-05. 10 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 6.74D-12 1.97D-07. 3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 2.53D-15 4.78D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 563 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.604 -6.759 209.565 20.217 -10.368 158.996 468.032 -17.541 447.606 56.423 -55.143 286.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4851.700S 2017-11-24T01:01:11.000+01:00 -88.07884 -88.02879 -18.80260 -18.78785 -18.77904 -14.05263 -9.98242 -9.97414 -9.96767 -9.96601 -9.95690 -9.95091 -9.94141 -9.94137 -9.93606 -9.93372 -9.93053 -9.92830 -9.91015 -9.90849 -7.67975 -7.63060 -5.70295 -5.69882 -5.68841 -5.65403 -5.64776 -5.64098 -0.98167 -0.96290 -0.94538 -0.89404 -0.78664 -0.74890 -0.71586 -0.70984 -0.69253 -0.67103 -0.65193 -0.63185 -0.61448 -0.61152 -0.59014 -0.55780 -0.54723 -0.53996 -0.49620 -0.48370 -0.46618 -0.45739 -0.44562 -0.43386 -0.42860 -0.42213 -0.41989 -0.40843 -0.40785 -0.39617 -0.39407 -0.39050 -0.38601 -0.38060 -0.37478 -0.37022 -0.35993 -0.34622 -0.34383 -0.33703 -0.31681 -0.30838 -0.30646 -0.30303 -0.30082 -0.28518 -0.27882 -0.26138 -0.24246 -0.23792 -0.20294 -0.19965 -0.19096 -0.18901 -0.16702 -0.08083 -0.03277 -0.02175 0.00151 0.01609 0.01747 0.04691 0.06070 0.07243 0.07661 0.08419 0.08786 0.09204 0.10182 0.10440 0.12203 0.12465 0.12624 0.13055 0.13860 0.15018 0.15110 0.15725 0.16153 0.16331 0.16525 0.16608 0.17053 0.17294 0.17747 0.18598 0.18712 0.18871 0.19749 0.20043 0.20899 0.21572 0.21907 0.22843 0.24027 0.24138 0.25467 0.26035 0.26740 0.27331 0.27411 0.27868 0.28215 0.28533 0.29555 0.29989 0.30688 0.30770 0.31401 0.31991 0.32135 0.34008 0.34647 0.35500 0.36394 0.36508 0.37724 0.38295 0.39744 0.40474 0.40579 0.41720 0.42384 0.42873 0.43679 0.44958 0.45399 0.46684 0.48211 0.48843 0.50098 0.51013 0.52741 0.53388 0.54000 0.56898 0.58153 0.58937 0.59913 0.60666 0.61149 0.61864 0.63154 0.64530 0.67602 0.68220 0.71490 0.73423 0.74890 0.76144 0.76574 0.77337 0.78246 0.81164 0.82358 0.82857 0.83799 0.86187 0.87928 0.90370 0.90958 0.91492 0.92639 0.93805 0.94557 0.96875 0.98294 0.99418 1.02118 1.02999 1.03931 1.05172 1.07020 1.07293 1.08089 1.08471 1.09060 1.09633 1.11280 1.11910 1.12739 1.13783 1.15095 1.17538 1.17746 1.18877 1.19361 1.21283 1.22929 1.25474 1.29913 1.33203 1.40863 1.42048 1.44531 1.72568 1.74805 1.81066 5.13991 5.15310 5.15893 5.21161 5.22378 5.22783 7.38773 7.47988 22.28401 22.47312 22.50878 22.51962 22.52707 22.52992 22.53702 22.58340 22.59779 22.61346 22.64316 22.67265 22.71287 22.79462 31.48839 41.54096 41.55612 41.57297 191.62452 191.72625 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.182847 -0.060529 -0.289267 -0.294079 -0.296505 -0.040604 -0.341838 -0.353622 -0.675911 -0.657928 -0.419669 0.549792 -0.536285 -0.537809 0.298322 0.243567 0.053096 -0.535575 -0.524065 -0.515329 0.269937 0.234152 0.234341 0.261848 0.259605 0.265274 0.287613 0.258193 0.277780 0.279911 0.223274 0.239196 0.242895 0.265881 0.215611 0.227123 0.217099 0.262262 0.229395 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S O O O N C C C C C C C C C C C C C C 0.182847 -0.060529 -0.289267 -0.294079 -0.296505 -0.040604 0.162250 0.142567 -0.151031 -0.112122 -0.419669 0.549792 -0.258505 -0.257898 0.298322 0.243567 0.053096 0.169790 0.184551 0.193428 0.00000 7.42461723e-01 -1.39739763e-01 9.29866838e-01 2.83603932e+02 -6.75935851e+00 2.09565317e+02 2.02174332e+01 -1.03682061e+01 1.58995612e+02 -11.3775 -9.1992 -0.0016 -0.0012 0.0006 1.1755 23.1021 38.6655 50.2975 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0514 38.5057 50.2871 59.8777 67.8326 81.1018 87.4320 106.8899 127.3501 141.9453 159.7574 165.7159 171.6211 196.8468 202.0786 214.8317 232.8459 267.2196 280.9687 296.6504 311.2728 329.0256 365.4725 375.2269 396.2063 411.1923 442.2640 477.1947 498.4264 512.2497 533.6587 581.7667 601.6773 606.9176 629.5468 633.0453 673.6344 689.9485 754.1075 771.0230 804.1282 850.3259 860.4461 874.1776 889.4887 946.7541 949.2668 953.5038 964.4292 984.9861 1013.0657 1030.3642 1048.0626 1068.0692 1110.6232 1111.9769 1112.8248 1121.7138 1147.6766 1151.2209 1154.0464 1159.7945 1165.5018 1186.2111 1205.9565 1219.3314 1223.1678 1246.2896 1290.8465 1295.4662 1315.2769 1334.0740 1359.6700 1367.3703 1396.4513 1408.9672 1420.8144 1426.2661 1434.2930 1435.2413 1437.6766 1442.9670 1453.7474 1456.8562 1461.7301 1466.8865 1470.5351 1480.3654 1482.3526 1485.5730 1566.5065 1591.4421 2969.2013 2976.4503 2982.2215 2991.8963 3005.2944 3021.5709 3035.1337 3061.5972 3065.8102 3084.8719 3090.5144 3096.5448 3101.6256 3113.6899 3128.1295 3128.2692 3128.9446 3160.8165 3171.2225 6.7976 4.4809 5.1287 4.1314 3.6579 2.1407 2.9261 3.0982 3.0524 1.4310 2.3559 2.0435 2.8913 2.8752 3.0432 2.1307 2.7384 6.3845 2.2831 4.7018 4.4713 4.1511 3.4217 4.5684 3.2958 2.4642 4.6347 5.6129 4.8184 4.9332 3.9337 3.3547 4.6617 5.1279 5.3195 4.8589 5.3448 4.4479 3.9037 4.9343 1.6189 2.5432 2.3617 3.3973 1.7189 2.2590 3.8488 3.3640 2.8981 2.6616 2.8705 2.0224 3.2410 6.0187 1.2377 1.2354 1.2560 2.7667 1.6765 1.1958 1.4124 1.4455 2.0744 1.4968 1.6831 1.4191 1.5063 1.8745 1.2591 1.4711 3.2312 1.2544 1.2979 5.4720 2.8122 1.7075 1.2757 1.0879 1.3000 1.2095 1.1465 1.2548 1.1631 1.0677 1.2761 1.0496 1.4788 1.4209 1.1161 1.0654 7.9025 6.6278 1.0324 1.0338 1.0324 1.0599 1.0652 1.0581 1.0587 1.1041 1.1016 1.0984 1.1001 1.0987 1.1060 1.1077 1.1009 1.1047 1.1046 1.0917 1.0905 0.0021 0.0039 0.0076 0.0087 0.0099 0.0083 0.0132 0.0209 0.0292 0.0170 0.0354 0.0331 0.0502 0.0656 0.0732 0.0579 0.0875 0.2686 0.1062 0.2438 0.2553 0.2648 0.2693 0.3790 0.3048 0.2455 0.5341 0.7531 0.7053 0.7627 0.6601 0.6690 0.9943 1.1129 1.2422 1.1473 1.4290 1.2475 1.3080 1.7283 0.6168 1.0834 1.0302 1.5296 0.8013 1.1930 2.0434 1.8020 1.5882 1.5215 1.7357 1.2650 2.0975 4.0453 0.8995 0.9000 0.9164 2.0511 1.3010 0.9337 1.1083 1.1456 1.6603 1.2409 1.4422 1.2431 1.3278 1.7154 1.2361 1.4546 3.2934 1.3154 1.4137 6.0279 3.2311 1.9971 1.5173 1.3039 1.5757 1.4680 1.3962 1.5394 1.4482 1.3351 1.6065 1.3307 1.8842 1.8347 1.4450 1.3853 11.4256 9.8900 5.3624 5.3962 5.4100 5.5900 5.6681 5.6917 5.7460 6.0975 6.1007 6.1584 6.1908 6.2069 6.2686 6.3274 6.3472 6.3693 6.3714 6.4261 6.4616 1.0756 0.1432 2.3510 1.3777 3.3674 8.4175 4.6230 4.5395 1.9209 1.6657 9.3635 1.2760 0.6592 7.4357 3.4525 0.5040 0.6080 2.2624 1.0831 4.0807 4.9130 2.4388 6.2700 7.1398 1.6096 4.8898 9.9547 5.7813 6.1314 4.9584 3.7309 4.4292 1.9993 6.5697 0.9472 2.3743 1.2271 18.6825 10.5242 5.3446 0.1772 26.9167 6.9214 20.8597 34.8845 31.3414 99.2108 19.4256 16.3072 4.5721 3.5582 1.2200 63.5219 215.0043 14.5660 6.2011 0.7545 13.7547 26.8760 8.4761 22.8816 33.4502 43.9632 41.6207 23.2954 57.1035 39.1841 8.8088 8.0904 41.5797 340.8354 3.3462 8.3063 29.8069 62.1042 144.0105 4.2742 5.7910 29.1158 59.7874 35.1337 20.4817 39.0996 4.1916 76.1416 13.4180 35.9950 46.3123 11.3083 30.2177 110.1395 7.1098 52.5709 90.7293 83.0012 37.9941 33.7837 17.9329 16.6020 35.8233 4.8005 32.5710 32.1321 8.0930 11.4934 9.9579 18.0254 16.7575 21.6771 1.8174 1.7520 16 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.10 0.17 0.12 -0.01 -0.11 -0.16 -0.10 -0.03 0.13 0.06 0.02 -0.12 -0.03 0.02 0.04 -0.01 -0.05 -0.04 0.02 -0.01 -0.01 -0.03 -0.03 0.03 0.12 0.09 0.02 0.05 0.06 0.05 -0.01 -0.07 -0.09 -0.01 -0.04 -0.07 0.02 -0.02 -0.10 -0.06 -0.04 0.00 -0.06 -0.02 0.04 0.02 0.00 -0.07 -0.03 0.00 0.00 -0.15 -0.04 0.21 0.09 0.09 -0.09 -0.10 -0.06 0.09 0.04 -0.05 -0.07 -0.05 0.00 0.06 -0.08 -0.03 0.10 -0.06 -0.09 -0.01 0.14 0.13 0.05 0.19 0.09 -0.05 0.10 0.06 -0.04 0.02 0.07 0.10 0.05 -0.02 -0.15 -0.08 -0.05 0.03 -0.18 -0.12 0.18 -0.11 0.02 0.21 -0.18 -0.04 0.29 0.07 0.10 -0.04 0.12 0.14 -0.08 0.12 0.10 -0.14 -0.12 -0.13 0.03 -0.15 -0.07 0.17 -0.09 -0.02 0.11 0.09 -0.09 0.07 -0.02 0.08 -0.02 0.00 0.00 -0.04 -0.05 -0.01 0.01 -0.06 -0.03 0.11 -0.01 0.05 -0.05 0.05 -0.03 -0.12 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