Gaussian 09 GINC-KIMIK2022 CBGUSER 000163858 EM64L-G09RevD.01 4-Sep-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 372.08016099999986 0 1 AuxInfo=1/0/N:15,14,21,22,19,20,17,16,13,12,18,1,2,11,9,10,7,8,6,5,4,3/E:(3,4)(5,6)(12,13)/CRV:11.3,18.1,19.1,21.4/rA:44ClClSP4OO1OO1NNNCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;;;s4;s4;s3s9;s9;s13;s12;s3s14;s5s15;s7s8s13;s10;s10;s1s19;s2s20;s12;s13;s14;s14;s15;s15;s9;s16;s16;s17;s17;s19;s19;s20;s20;s11;s11;s21;s21;s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31252.inp" -scrdir="/scratch/" chk=000163858.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 000163858 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 35 35 32 31 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 3 0 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R41 R42 R43 R44 1 2 3 3 4 4 4 4 5 7 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 21 22 12 16 5 6 10 11 17 18 44 18 12 13 29 19 20 38 39 15 23 14 18 24 16 25 26 17 27 28 30 31 32 33 21 34 35 22 36 37 40 41 42 43 1.7797 1.7799 1.8249 1.8145 1.6313 1.5113 1.6765 1.6631 1.4208 1.3555 0.981 1.2221 1.4659 1.463 1.0207 1.4662 1.4665 1.0191 1.0185 1.5279 1.0971 1.5318 1.4977 1.0977 1.524 1.0992 1.0978 1.5173 1.0978 1.0997 1.0951 1.0946 1.0925 1.0952 1.5207 1.0975 1.0965 1.5209 1.0976 1.0964 1.0935 1.0911 1.093 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 12 5 5 5 6 6 10 4 18 12 12 13 4 4 19 4 4 38 3 3 3 9 9 15 9 9 9 14 14 18 13 13 13 16 16 25 12 12 12 17 17 27 3 3 3 14 14 30 5 5 5 15 15 32 7 7 8 10 10 10 21 21 34 10 10 10 22 22 36 1 1 1 19 19 40 2 2 2 20 20 42 3 4 4 4 4 4 4 5 7 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 16 6 10 11 10 11 11 17 44 13 29 29 19 20 20 38 39 39 9 15 23 15 23 23 14 18 24 18 24 24 16 25 26 25 26 26 17 27 28 27 28 28 14 30 31 30 31 31 15 32 33 32 33 33 8 13 13 21 34 35 34 35 35 22 36 37 36 37 37 19 40 41 40 41 41 20 42 43 42 43 43 97.985 109.1989 106.5079 105.5129 114.0594 113.811 107.1703 120.6582 111.9289 112.0058 108.9126 109.0665 117.2256 116.7721 108.6853 116.4369 117.7284 105.5141 112.6084 108.3105 108.4922 109.0157 109.285 109.07 112.7415 105.998 109.2206 109.1889 110.905 108.5976 113.226 110.2995 109.2287 109.7378 108.5063 105.5377 111.497 112.2716 110.1164 111.2223 106.7564 104.6068 111.1355 108.819 108.5321 110.6737 110.0519 107.5289 108.523 109.977 108.1215 111.6058 110.5196 108.0353 124.2711 110.6768 125.052 110.0061 111.5562 108.9506 111.2821 109.9857 104.9232 109.9995 111.0371 110.7389 107.54 110.0984 107.3432 110.2893 106.4306 105.8363 112.0373 113.5961 108.2242 110.286 107.5208 104.7049 111.8025 112.417 109.7657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 16 16 16 12 12 12 6 10 11 5 5 6 6 11 11 5 5 6 6 10 10 4 4 4 44 44 13 13 13 29 29 29 12 12 12 29 29 29 4 4 4 20 20 20 4 4 4 19 19 19 3 3 3 9 9 9 23 23 23 9 9 9 18 18 18 24 24 24 9 9 14 14 24 24 13 13 13 25 25 25 26 26 26 12 12 12 27 27 27 28 28 28 10 10 10 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 12 16 16 16 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 17 17 17 18 18 12 12 12 12 12 12 13 13 13 13 13 13 19 19 19 19 19 19 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 9 15 23 14 30 31 17 17 17 19 20 19 20 19 20 38 39 38 39 38 39 15 32 33 8 13 3 15 23 3 15 23 14 18 24 14 18 24 21 34 35 21 34 35 22 36 37 22 36 37 17 27 28 17 27 28 17 27 28 16 25 26 16 25 26 16 25 26 7 8 7 8 7 8 3 30 31 3 30 31 3 30 31 5 32 33 5 32 33 5 32 33 1 40 41 1 40 41 1 40 41 2 42 43 2 42 43 2 42 43 55.0101 175.646 -66.0883 -51.2223 70.8934 -172.3731 -177.2918 -53.6878 60.0033 152.5574 -75.9045 -86.9161 44.6219 40.0045 171.5425 54.7957 -178.4188 -64.9083 61.8773 168.0248 -65.1897 159.9973 37.6539 -80.094 0.0174 179.892 -64.4041 175.3655 56.2406 174.8715 54.641 -64.4838 63.6205 -176.9781 -60.1503 -175.7443 -56.3429 60.4849 56.2159 -179.7871 -64.4209 -78.9172 45.0798 160.446 65.7149 -175.3646 -56.2118 -158.9229 -40.0024 79.1504 77.3061 -48.2654 -164.3837 -159.8499 74.5787 -41.5397 -40.5912 -166.1627 77.719 -61.2125 62.194 177.7572 -178.7475 -55.3411 60.2222 61.6219 -174.9717 -59.4084 148.3425 -31.7841 -89.9499 89.9236 31.0965 -149.0301 58.2226 -62.8098 178.4775 -65.4924 173.4753 54.7625 179.66 58.6276 -60.0851 -179.2765 -57.9289 62.322 -53.126 68.2216 -171.5275 60.4176 -178.2348 -57.9839 -179.3256 62.3162 -60.7072 56.5184 -61.8397 175.1369 -59.3144 -177.6726 59.304 -179.3327 61.0931 -62.8948 59.6249 -59.9492 176.0629 -57.0261 -176.6002 59.4118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 264 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 44 44 44 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= 18528 NPrTT= 88934 LenC2= 14488 LenP2D= 42589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.79D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00261 0.00344 0.00427 0.00486 0.00510 0.00531 0.00617 0.00716 0.00727 0.00848 0.00902 0.01014 0.01398 0.02003 0.02261 0.02407 0.02957 0.03137 0.03706 0.03871 0.04155 0.04406 0.04525 0.04860 0.04916 0.04985 0.05103 0.05299 0.05346 0.05498 0.05582 0.05651 0.05732 0.05754 0.05897 0.05920 0.06257 0.06558 0.06719 0.08144 0.08363 0.08590 0.08720 0.09064 0.09257 0.09463 0.11089 0.11210 0.11514 0.11879 0.12047 0.12511 0.12729 0.12863 0.13083 0.14179 0.14437 0.15011 0.15657 0.15924 0.15981 0.16046 0.16109 0.16156 0.16232 0.17960 0.18266 0.20014 0.20579 0.21071 0.21904 0.22025 0.22472 0.22854 0.22970 0.23822 0.24178 0.24592 0.25156 0.25347 0.25837 0.26440 0.27784 0.27792 0.28678 0.29041 0.29466 0.30477 0.30625 0.31295 0.33033 0.33404 0.33741 0.33791 0.33900 0.33951 0.33956 0.34027 0.34059 0.34168 0.34205 0.34239 0.34277 0.34314 0.34431 0.34488 0.34606 0.34733 0.34922 0.35199 0.35876 0.36539 0.36865 0.39290 0.39922 0.40265 0.43302 0.44517 0.44731 0.45819 0.46733 0.51013 0.51441 0.70267 0.90179 RFO step: Lambda=-1.46960769D-07. 1 2 3 0.00209086 0.00000151 0.00000000 0.00000077 0.00000012 0.00000012 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 R41 R42 R43 R44 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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 3.57615 3.57425 3.75643 3.58173 3.30958 3.01851 3.29743 3.25359 2.80010 2.64046 1.88167 2.36085 2.70788 2.77939 1.94223 2.79446 2.79888 1.92842 1.92583 2.90182 2.08999 2.96408 2.87765 2.09321 2.90923 2.09017 2.09224 2.90871 2.09170 2.09031 2.09013 2.08252 2.09308 2.08549 2.90551 2.09006 2.08679 2.90774 2.09018 2.08480 2.07903 2.07596 2.08026 2.07852 1.63322 2.04895 1.87131 1.62448 1.91440 2.09813 1.87888 2.06605 1.91286 2.05219 2.02283 1.97940 2.10833 2.09590 2.07861 2.05391 2.08419 2.04356 1.96814 1.88609 1.78690 1.94919 1.91419 1.95367 1.99717 1.89127 1.90396 1.90068 1.87902 1.88921 1.94986 1.91123 1.89084 1.91186 1.90904 1.88997 1.96914 1.92047 1.88347 1.91177 1.90292 1.87337 1.95879 1.88619 1.84191 1.94142 1.93835 1.89308 1.94746 1.91812 1.81254 1.94603 1.94411 1.89042 2.14453 1.94121 2.19667 1.93371 1.91116 1.91667 1.91672 1.91221 1.87237 1.94770 1.90302 1.90211 1.91283 1.90940 1.88778 1.90494 1.84339 1.85214 1.96706 1.94549 1.94390 1.89830 1.84061 1.84435 1.96962 1.96709 1.93460 0.91894 3.08207 -1.13658 -0.96289 1.18423 -3.07646 -0.96299 1.19960 3.11155 0.92035 -2.19269 -3.12008 0.05006 -0.80868 2.36147 0.28379 2.94336 -1.88688 0.77269 2.18896 -1.43465 1.34517 -0.82284 -2.84193 -0.01203 3.08931 -1.03828 3.11699 0.94078 1.38358 -0.74433 -2.92055 1.02252 -3.13640 -1.08320 -1.41651 0.70775 2.76095 1.68642 -2.48001 -0.42833 -1.48344 0.63331 2.68499 1.67505 -2.49265 -0.43553 -1.43847 0.67701 2.73413 1.00641 -1.13440 3.10986 -3.10227 1.04010 -0.99882 -0.94826 -3.08907 1.15519 -1.01785 1.10339 -3.12187 -3.13694 -1.01570 1.04222 1.10164 -3.06031 -1.00238 2.78208 -0.40123 -1.31864 1.78123 0.71947 -2.46384 1.10323 -1.01247 -3.12282 -1.01765 -3.13334 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0.00065 0.00075 0.00059 0.00063 0.00073 -0.00003 0.00001 -0.00002 -0.00012 -0.00009 -0.00012 -0.00003 0.00001 -0.00002 0.00036 0.00037 0.00035 0.00023 0.00025 0.00022 0.00022 0.00024 0.00022 -0.00005 -0.00003 0.00017 -0.00001 0.00004 0.00000 -0.00008 0.00016 0.00000 -0.00003 0.00001 0.00003 0.00000 0.00005 0.00007 -0.00006 -0.00001 0.00001 0.00004 0.00007 -0.00005 -0.00010 0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00005 -0.00003 0.00000 0.00000 -0.00004 0.00000 0.00003 0.00001 -0.00002 -0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00007 -0.00009 0.00025 -0.00001 -0.00003 0.00008 -0.00018 0.00018 -0.00007 -0.00004 -0.00028 -0.00018 0.00006 0.00003 -0.00008 -0.00014 -0.00009 -0.00019 0.00008 -0.00015 0.00006 -0.00002 -0.00004 0.00007 0.00000 -0.00010 0.00001 0.00003 0.00006 0.00000 -0.00005 -0.00001 0.00011 0.00005 -0.00006 -0.00004 0.00005 -0.00016 0.00006 -0.00003 0.00003 0.00006 0.00007 0.00002 -0.00004 -0.00004 0.00001 -0.00002 -0.00012 -0.00005 0.00012 0.00000 0.00006 0.00000 0.00005 -0.00002 -0.00003 0.00006 -0.00007 0.00002 0.00005 -0.00004 -0.00002 -0.00006 -0.00023 0.00022 -0.00008 0.00010 0.00006 0.00006 0.00001 -0.00001 -0.00001 -0.00007 0.00003 0.00003 0.00001 0.00002 0.00000 -0.00007 0.00003 -0.00032 -0.00040 -0.00035 0.00024 0.00025 0.00021 0.00034 0.00044 0.00029 0.00070 0.00064 0.00074 0.00067 0.00069 0.00062 0.00072 -0.00026 0.00081 -0.00017 0.00095 -0.00003 -0.00031 -0.00019 -0.00023 0.00007 -0.00001 0.00019 0.00034 0.00029 -0.00056 -0.00041 -0.00046 0.00018 0.00015 0.00009 0.00095 0.00092 0.00087 0.00033 0.00039 0.00032 0.00040 0.00046 0.00039 0.00020 -0.00009 -0.00003 0.00013 -0.00016 -0.00010 -0.00002 0.00011 0.00009 -0.00004 0.00009 0.00007 -0.00005 0.00008 0.00006 -0.00028 -0.00025 -0.00024 -0.00017 -0.00015 -0.00014 -0.00022 -0.00019 -0.00018 -0.00001 -0.00009 -0.00005 -0.00013 0.00003 -0.00004 0.00002 -0.00002 0.00002 0.00003 -0.00001 0.00003 0.00009 0.00004 0.00009 0.00091 0.00076 0.00080 0.00071 0.00056 0.00060 0.00078 0.00063 0.00067 -0.00067 -0.00072 -0.00069 -0.00066 -0.00070 -0.00067 -0.00063 -0.00068 -0.00065 -0.00002 -0.00005 -0.00002 0.00036 0.00033 0.00036 0.00028 0.00025 0.00028 -0.00005 0.00002 0.00018 0.00002 0.00012 0.00000 -0.00013 0.00022 0.00015 0.00002 -0.00002 -0.00006 0.00001 0.00006 0.00003 -0.00006 -0.00005 0.00004 0.00006 0.00004 -0.00003 -0.00010 0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00007 0.00003 -0.00002 0.00003 -0.00002 -0.00007 -0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00012 -0.00005 0.00038 -0.00004 0.00001 0.00004 -0.00032 0.00052 0.00003 -0.00015 -0.00040 -0.00020 -0.00005 0.00000 0.00006 -0.00037 -0.00016 -0.00028 0.00007 -0.00001 -0.00001 -0.00009 -0.00006 0.00012 -0.00004 -0.00010 -0.00001 0.00002 0.00008 0.00005 -0.00008 -0.00001 0.00008 0.00005 -0.00002 -0.00003 -0.00002 -0.00009 -0.00002 0.00011 0.00004 -0.00003 0.00008 -0.00003 0.00000 -0.00004 0.00001 -0.00002 -0.00001 -0.00015 0.00005 0.00011 -0.00014 0.00013 0.00011 -0.00010 -0.00001 0.00009 0.00001 0.00002 0.00002 -0.00007 -0.00007 -0.00013 -0.00014 0.00011 0.00001 0.00016 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00009 -0.00003 0.00000 0.00000 -0.00011 0.00007 -0.00040 -0.00047 -0.00035 0.00039 0.00037 0.00033 0.00004 0.00034 0.00004 0.00091 0.00051 0.00112 0.00072 0.00093 0.00053 0.00125 -0.00063 0.00133 -0.00055 0.00159 -0.00030 0.00073 0.00069 0.00059 -0.00001 -0.00002 0.00008 0.00011 0.00007 -0.00100 -0.00097 -0.00102 0.00049 0.00042 0.00041 0.00163 0.00156 0.00155 0.00045 0.00053 0.00046 0.00084 0.00092 0.00086 0.00036 0.00020 0.00017 -0.00003 -0.00019 -0.00022 0.00048 0.00041 0.00050 0.00050 0.00043 0.00052 0.00044 0.00037 0.00047 -0.00053 -0.00052 -0.00051 -0.00038 -0.00038 -0.00037 -0.00050 -0.00049 -0.00048 -0.00085 -0.00086 -0.00095 -0.00096 -0.00081 -0.00082 -0.00001 0.00000 0.00005 0.00002 0.00003 0.00008 0.00003 0.00004 0.00009 0.00136 0.00125 0.00139 0.00132 0.00121 0.00135 0.00137 0.00126 0.00140 -0.00070 -0.00071 -0.00071 -0.00078 -0.00079 -0.00079 -0.00066 -0.00068 -0.00067 0.00034 0.00033 0.00033 0.00059 0.00058 0.00059 0.00050 0.00049 0.00050 3.57610 3.57426 3.75661 3.58175 3.30970 3.01851 3.29729 3.25381 2.80025 2.64048 1.88166 2.36079 2.70790 2.77946 1.94226 2.79440 2.79884 1.92846 1.92589 2.90186 2.08996 2.96398 2.87767 2.09318 2.90921 2.09018 2.09225 2.90867 2.09170 2.09031 2.09013 2.08252 2.09301 2.08552 2.90549 2.09010 2.08676 2.90766 2.09015 2.08483 2.07903 2.07595 2.08025 2.07852 1.63334 2.04890 1.87168 1.62444 1.91442 2.09817 1.87856 2.06657 1.91289 2.05204 2.02243 1.97921 2.10828 2.09589 2.07868 2.05354 2.08402 2.04328 1.96822 1.88607 1.78688 1.94910 1.91413 1.95379 1.99713 1.89117 1.90395 1.90070 1.87910 1.88926 1.94978 1.91122 1.89092 1.91191 1.90902 1.88994 1.96912 1.92038 1.88345 1.91189 1.90296 1.87334 1.95888 1.88616 1.84191 1.94138 1.93836 1.89306 1.94746 1.91798 1.81259 1.94615 1.94397 1.89054 2.14464 1.94111 2.19666 1.93379 1.91117 1.91669 1.91673 1.91214 1.87230 1.94757 1.90287 1.90223 1.91285 1.90956 1.88777 1.90496 1.84339 1.85213 1.96705 1.94546 1.94391 1.89838 1.84057 1.84435 1.96962 1.96698 1.93467 0.91853 3.08159 -1.13693 -0.96250 1.18460 -3.07613 -0.96295 1.19994 3.11160 0.92126 -2.19218 -3.11897 0.05078 -0.80775 2.36200 0.28504 2.94273 -1.88556 0.77214 2.19055 -1.43494 1.34590 -0.82215 -2.84134 -0.01204 3.08929 -1.03820 3.11710 0.94084 1.38257 -0.74530 -2.92157 1.02301 -3.13599 -1.08279 -1.41488 0.70930 2.76250 1.68687 -2.47948 -0.42787 -1.48260 0.63424 2.68585 1.67541 -2.49245 -0.43536 -1.43850 0.67682 2.73391 1.00689 -1.13399 3.11036 -3.10177 1.04053 -0.99830 -0.94781 -3.08870 1.15566 -1.01837 1.10287 -3.12237 -3.13733 -1.01608 1.04186 1.10114 -3.06080 -1.00286 2.78123 -0.40209 -1.31959 1.78027 0.71866 -2.46466 1.10321 -1.01247 -3.12277 -1.01763 -3.13331 1.03957 -3.08658 1.08092 -1.02938 3.06816 -1.06290 1.05134 -1.06940 1.08273 -3.08622 0.97589 3.12801 -1.04093 3.06978 1.02752 -1.17324 0.95623 -1.08603 2.99640 -1.09598 -3.13823 0.94419 3.00144 0.96537 -1.24257 0.89192 -1.14414 2.93110 -1.17525 3.07186 0.86392 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000017 0.009190 0.002091 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.768347e-07 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 R41 R42 R43 R44 1 2 3 3 4 4 4 4 5 7 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 21 22 12 16 5 6 10 11 17 18 44 18 12 13 29 19 20 38 39 15 23 14 18 24 16 25 26 17 27 28 30 31 32 33 21 34 35 22 36 37 40 41 42 43 1.8924 1.8914 1.9878 1.8954 1.7514 1.5973 1.7449 1.7217 1.4818 1.3973 0.9957 1.2493 1.433 1.4708 1.0278 1.4788 1.4811 1.0205 1.0191 1.5356 1.106 1.5685 1.5228 1.1077 1.5395 1.1061 1.1072 1.5392 1.1069 1.1061 1.1061 1.102 1.1076 1.1036 1.5375 1.106 1.1043 1.5387 1.1061 1.1032 1.1002 1.0986 1.1008 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 12 5 5 5 6 6 10 4 18 12 12 13 4 4 19 4 4 38 3 3 3 9 9 15 9 9 9 14 14 18 13 13 13 16 16 25 12 12 12 17 17 27 3 3 3 14 14 30 5 5 5 15 15 32 7 7 8 10 10 10 21 21 34 10 10 10 22 22 36 1 1 1 19 19 40 2 2 2 20 20 42 3 4 4 4 4 4 4 5 7 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 16 6 10 11 10 11 11 17 44 13 29 29 19 20 20 38 39 39 9 15 23 15 23 23 14 18 24 18 24 24 16 25 26 25 26 26 17 27 28 27 28 28 14 30 31 30 31 31 15 32 33 32 33 33 8 13 13 21 34 35 34 35 35 22 36 37 36 37 37 19 40 41 40 41 41 20 42 43 42 43 43 93.5765 117.3961 107.218 93.0761 109.6873 120.2139 107.652 118.3759 109.5989 117.5821 115.8995 113.4115 120.7984 120.086 119.0958 117.6805 119.415 117.0874 112.7664 108.0649 102.3816 111.6804 109.6751 111.9373 114.4293 108.3617 109.0888 108.9008 107.6599 108.2439 111.7187 109.5052 108.3369 109.5414 109.3799 108.2873 112.8232 110.0347 107.9147 109.5365 109.0294 107.3361 112.2306 108.0709 105.5337 111.2354 111.0594 108.4654 111.5813 109.9003 103.8508 111.4995 111.3891 108.3129 122.8724 111.223 125.8598 110.7932 109.5012 109.8172 109.8198 109.5615 107.2792 111.5948 109.0348 108.9831 109.5971 109.4003 108.162 109.1447 105.6183 106.1198 112.704 111.4682 111.377 108.7643 105.4591 105.6734 112.851 112.7061 110.8444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 16 16 16 12 12 12 6 10 11 5 5 6 6 11 11 5 5 6 6 10 10 4 4 4 44 44 13 13 13 29 29 29 12 12 12 29 29 29 4 4 4 20 20 20 4 4 4 19 19 19 3 3 3 9 9 9 23 23 23 9 9 9 18 18 18 24 24 24 9 9 14 14 24 24 13 13 13 25 25 25 26 26 26 12 12 12 27 27 27 28 28 28 10 10 10 34 34 34 35 35 35 10 10 10 36 36 36 37 37 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 12 12 12 16 16 16 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 17 17 17 18 18 12 12 12 12 12 12 13 13 13 13 13 13 19 19 19 19 19 19 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 9 15 23 14 30 31 17 17 17 19 20 19 20 19 20 38 39 38 39 38 39 15 32 33 8 13 3 15 23 3 15 23 14 18 24 14 18 24 21 34 35 21 34 35 22 36 37 22 36 37 17 27 28 17 27 28 17 27 28 16 25 26 16 25 26 16 25 26 7 8 7 8 7 8 3 30 31 3 30 31 3 30 31 5 32 33 5 32 33 5 32 33 1 40 41 1 40 41 1 40 41 2 42 43 2 42 43 2 42 52.6512 176.5896 -65.1211 -55.1695 67.8515 -176.2682 -55.1752 68.7322 178.2789 52.7322 -125.6319 -178.7676 2.8683 -46.3337 135.3022 16.2597 168.6422 -108.1105 44.272 125.4183 -82.1992 77.0726 -47.1452 -162.8303 -0.6892 177.0044 -59.4893 178.5906 53.9025 79.2732 -42.647 -167.3351 58.5863 -179.7027 -62.0627 -81.1601 40.5509 158.1908 96.625 -142.094 -24.5417 -84.9949 36.2861 153.8384 95.9734 -142.8182 -24.9538 -82.4184 38.7899 156.6543 57.6632 -64.9964 178.1819 -177.7471 59.5934 -57.2283 -54.331 -176.9905 66.1878 -58.3183 63.2196 -178.8698 -179.7335 -58.1956 59.7151 63.1193 -175.3428 -57.4321 159.4012 -22.9889 -75.5527 102.0571 41.2225 -141.1677 63.2102 -58.0104 -178.9245 -58.3068 -179.5274 59.5585 -176.8494 61.93 -58.984 175.7149 -60.9712 60.1577 -61.3475 61.9664 -176.9047 55.8359 179.1498 -59.7213 175.9254 58.9136 -67.1808 54.8325 -62.1793 171.7263 -62.7571 -179.7689 54.1367 171.9504 55.293 -71.2132 51.0695 -65.5879 167.9059 -67.3659 175.9767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 372.08016099999986 AuxInfo=1/0/N:15,14,21,22,19,20,17,16,13,12,18,1,2,11,9,10,7,8,6,5,4,3/E:(3,4)(5,6)(12,13)/CRV:11.3,18.1,19.1,21.4/rA:44ClClSP4OO1OO1NNNCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;;;s4;s4;s3s9;s9;s13;s12;s3s14;s5s15;s7s8s13;s10;s10;s1s19;s2s20;s12;s13;s14;s14;s15;s15;s9;s16;s16;s17;s17;s19;s19;s20;s20;s11;s11;s21;s21;s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.142653 0.000000 8.832033 5.400369 0.000000 4.733471 4.788525 5.576310 0.000000 6.291708 4.635777 4.508815 1.631293 0.000000 4.916178 4.907260 6.801474 1.511327 2.562561 0.000000 13.710866 10.046025 5.484163 9.682200 8.172843 10.708259 0.000000 13.131964 8.536174 4.985027 8.857644 7.266155 9.669666 2.279527 0.000000 10.485548 6.723072 2.745116 6.327700 4.801285 7.318210 3.504899 2.713131 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0.88021 0.06599 0.21275 0.15751 1.17425 0.81405 0.73490 0.56053 0.83097 0.93473 0.87840 -0.00707 0.16377 0.01989 1.17424 0.81420 0.72598 0.58884 0.89297 0.89255 0.89899 0.12345 0.11863 0.14920 1.17422 0.81410 0.72351 0.63358 0.85927 0.94453 0.88668 0.07029 0.22198 0.11818 1.17423 0.81419 0.71458 0.77971 0.83126 0.95859 0.89887 0.10878 0.29820 0.16358 1.17431 0.81413 0.74420 0.60418 0.80473 0.97688 0.84389 0.01791 0.18247 0.10188 1.17456 0.81380 0.80879 0.21653 0.86564 0.75158 0.85840 0.14310 0.15311 0.12193 1.17430 0.81419 0.73337 0.60839 0.80537 0.98073 0.86314 0.02506 0.25318 0.12139 1.17429 0.81417 0.73409 0.59775 0.91749 0.78953 0.94482 0.09807 0.06587 0.14626 1.17431 0.81412 0.73422 0.75459 0.81183 0.98318 0.86663 0.07540 0.32509 0.10814 1.17428 0.81405 0.72549 0.81419 0.93001 0.78222 0.95176 0.15021 0.08962 0.23664 0.51974 0.22841 0.51775 0.24443 0.50969 0.22697 0.51469 0.25833 0.51150 0.21009 0.51364 0.26640 0.51093 0.23320 0.51391 0.22791 0.51245 0.20877 0.51725 0.23530 0.52208 0.26005 0.51346 0.22136 0.51668 0.21343 0.51517 0.24255 0.51443 0.22209 0.48649 0.15869 0.49153 0.16412 0.51430 0.18147 0.51703 0.19296 0.51292 0.21704 0.51290 0.16443 0.47744 0.13837 3.9880 4.5884 5.6322 8.2873 -155.6308 -155.9165 -176.6773 5.6085 1.1548 -7.1711 7.1107 6.8250 -13.9358 5.6085 1.1548 -7.1711 547.2205 130.8038 10.3355 64.4547 63.5139 39.6616 121.6646 9.4333 3.1831 -31.8724 -14503.3313 -2076.6258 -1599.6866 422.6432 291.6855 -158.1436 -160.7628 64.0632 -90.0203 -2713.0272 -3118.0711 -629.3238 -179.8100 -20.4546 50.0039 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 0 0 0 0 0 372.08016099999986 AuxInfo=1/0/N:15,14,21,22,19,20,17,16,13,12,18,1,2,11,9,10,7,8,6,5,4,3/E:(3,4)(5,6)(12,13)/CRV:11.3,18.1,19.1,21.4/rA:44ClClSP4OO1OO1NNNCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;;;s4;s4;s3s9;s9;s13;s12;s3s14;s5s15;s7s8s13;s10;s10;s1s19;s2s20;s12;s13;s14;s14;s15;s15;s9;s16;s16;s17;s17;s19;s19;s20;s20;s11;s11;s21;s21;s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.944997 0.000000 8.522584 5.009659 0.000000 5.303662 5.321107 5.159781 0.000000 5.696335 6.184256 4.571419 1.751354 0.000000 6.674964 5.080800 5.033407 1.597327 2.862370 0.000000 13.740709 10.003819 5.616662 9.358046 8.560847 8.715465 0.000000 12.736316 8.921559 5.183696 7.898351 7.412434 6.993364 2.325528 0.000000 10.197666 7.218553 2.865188 5.737263 4.952972 5.257483 3.641239 2.785459 0.000000 4.151721 4.151617 5.207501 1.744923 2.814461 2.733891 10.153953 8.864451 6.583421 0.000000 4.975138 6.781223 6.749197 1.721724 2.520952 2.878143 10.659218 9.165122 7.062299 2.798410 0.000000 8.902352 6.456178 1.987815 4.827593 3.869487 4.688806 4.853462 4.209394 1.432951 5.503410 6.181663 0.000000 11.338655 7.925416 3.308419 7.120151 6.294206 6.638019 2.410753 2.471548 1.470792 7.814916 8.489271 2.483600 0.000000 11.355654 7.216135 2.858389 7.505854 6.844675 7.011682 3.060879 3.389344 2.555716 7.874652 9.037633 3.083301 1.568524 0.000000 7.884048 6.186009 2.864001 3.425216 2.498519 3.385461 6.082727 4.992083 2.457058 4.389913 4.691246 1.535577 3.826750 4.503774 0.000000 10.265932 6.440929 1.895370 6.992266 6.251811 6.774009 4.442095 4.753657 3.061079 7.099701 8.540482 2.830883 2.572445 1.539498 4.229783 0.000000 6.479296 5.836592 3.205174 2.780191 1.481751 3.432033 7.384771 6.485497 3.827195 3.425567 3.953269 2.561411 5.042462 5.491212 1.539222 4.810102 0.000000 12.594234 8.901011 4.666216 8.049458 7.357905 7.343488 1.397271 1.249308 2.427589 8.894596 9.362813 3.769078 1.522787 2.515270 4.867281 3.894449 6.251455 0.000000 2.802446 4.894875 5.917175 2.806039 3.310874 4.115575 11.067650 9.976680 7.505545 1.478765 3.251611 6.270671 8.676373 8.711022 5.237823 7.747642 3.951327 9.878758 0.000000 4.942188 2.795965 5.124070 2.798134 3.996718 3.034475 10.168739 8.833994 6.775038 1.481104 4.047263 5.821869 7.890739 7.710146 4.933950 6.967895 4.255384 8.910135 2.551565 0.000000 1.892416 5.694003 7.410754 3.650279 4.458003 4.889266 12.497131 11.282972 8.901683 2.482944 3.493614 7.719156 10.124785 10.185474 6.581739 9.258300 5.350861 11.270523 1.537530 3.309134 0.000000 5.738027 1.891410 4.004342 3.648975 4.339046 3.755532 9.305488 8.215770 6.118294 2.497761 5.152639 5.138954 7.031284 6.614247 4.638461 5.746318 4.054640 8.140378 3.298824 1.538707 4.399659 0.000000 9.052956 7.176391 2.473336 5.414258 4.165016 5.529757 4.952282 4.762564 2.084153 6.036452 6.624369 1.105974 2.714052 3.370395 2.202300 2.918314 2.801604 4.099993 6.584202 6.500507 8.060748 5.783999 0.000000 11.534145 8.623482 3.736702 7.566947 6.514491 7.281694 2.526726 3.249411 2.110868 8.264192 8.839025 2.774120 1.107679 2.177469 4.167444 2.813610 5.220820 2.145217 8.979425 8.479281 10.455708 7.609555 2.542784 0.000000 11.401355 6.703006 3.023558 7.391644 6.985066 6.700110 3.466929 3.245508 2.846886 7.725945 8.986887 3.468473 2.200500 1.106071 4.676566 2.175448 5.730364 2.736720 8.694431 7.388427 10.112238 6.310107 4.037552 3.092751 0.000000 12.337839 8.097883 3.835839 8.602622 7.888234 8.116224 2.737849 3.750087 3.476792 8.944331 10.122345 4.078516 2.186043 1.107168 5.545427 2.174183 6.507815 2.731599 9.736324 8.758313 11.224882 7.603744 4.187610 2.469769 1.793804 0.000000 7.930332 5.616235 3.065692 3.075774 2.762669 2.573379 6.299838 4.871640 2.725197 4.080704 4.497831 2.178939 4.128078 4.671738 1.106878 4.547549 2.175745 4.977348 5.185321 4.402753 6.437765 4.212090 3.111907 4.712519 4.579675 5.761348 0.000000 8.371588 7.215409 3.855725 3.790970 2.711330 3.766228 6.095501 4.951120 2.673693 5.048397 4.730462 2.150933 4.064678 5.056499 1.106143 4.981346 2.168647 4.908626 5.847400 5.753898 7.090500 5.637791 2.554979 4.284127 5.299290 6.029802 1.782805 0.000000 10.307204 6.983547 3.257613 5.549763 5.055215 4.801860 3.916141 2.429222 1.027782 6.471228 6.899347 2.096728 2.102575 2.984143 2.636021 3.661371 4.119134 2.543833 7.551682 6.547649 8.870718 5.998624 2.983246 2.973626 2.892219 3.928511 2.481444 2.844291 0.000000 10.359751 7.203467 2.473124 7.342534 6.364127 7.317881 4.577541 5.231964 3.383568 7.480514 8.782110 3.008313 2.819159 2.197018 4.450837 1.106051 4.884737 4.220072 7.966804 7.526307 9.501434 6.342404 2.670681 2.609737 3.104031 2.542623 5.003683 5.083242 4.195999 0.000000 10.502475 6.197836 2.434263 7.572284 6.971006 7.343934 5.127697 5.524875 4.081958 7.455229 9.177475 3.824180 3.536601 2.191753 5.116638 1.102024 5.552439 4.701881 8.061655 7.147680 9.549523 5.786548 3.945261 3.810857 2.524491 2.518896 5.328214 5.957016 4.560480 1.791629 0.000000 6.084964 4.885081 2.723473 2.918581 2.130647 3.551032 7.659273 6.831006 4.180520 2.980705 4.307341 2.846977 5.254231 5.380829 2.201280 4.491881 1.107608 6.546606 3.478750 3.574609 4.979342 3.114696 3.156731 5.505908 5.543612 6.396695 2.549572 3.102788 4.448116 4.665647 5.050379 0.000000 6.654632 6.676553 3.615102 3.650366 2.048522 4.475631 7.497906 6.884838 4.150221 4.208925 4.528546 2.837210 5.213866 5.735113 2.196846 4.956730 1.103594 6.497418 4.410162 5.151530 5.798190 4.886560 2.628804 5.156027 6.165386 6.657840 3.103140 2.523232 4.657831 4.780567 5.738525 1.792444 0.000000 2.924527 4.438412 5.710291 3.648938 3.979543 4.803263 11.113996 10.183183 7.668006 2.121787 4.324945 6.379555 8.708630 8.563109 5.573487 7.465140 4.264088 9.987579 1.106014 2.679982 2.177256 2.983208 6.640076 8.990630 8.562377 9.538650 5.569130 6.316719 7.781867 7.673067 7.648038 3.550299 4.649510 0.000000 2.994316 5.746255 5.878223 2.834882 2.775056 4.345503 10.827345 9.838640 7.261908 2.124477 3.047558 5.975508 8.443036 8.617579 4.917275 7.646016 3.496498 9.678436 1.104280 3.433652 2.172645 4.004900 6.140224 8.627867 8.728038 9.625168 5.073858 5.397721 7.415097 7.727953 8.066753 3.241230 3.732173 1.779959 0.000000 4.513701 2.879006 6.066559 3.642550 4.884672 3.979796 11.220621 9.904446 7.860936 2.117937 4.588686 6.882221 8.943065 8.683552 6.014064 7.874170 5.233886 9.976505 2.686092 1.106075 3.002453 2.175475 7.518868 9.522305 8.343280 9.707293 5.507400 6.822772 7.639055 8.423991 7.959241 4.513170 6.053432 2.665143 3.744288 0.000000 5.793360 3.028831 5.353726 2.807382 4.253216 2.479757 9.985791 8.450936 6.654693 2.115140 4.071838 5.896794 7.813391 7.697304 4.949123 7.161417 4.575230 8.675655 3.432498 1.103227 4.022476 2.170821 6.710615 8.506934 7.257055 8.762725 4.207945 5.698816 6.266074 7.819746 7.384903 4.054479 5.584383 3.737203 4.232467 1.789197 0.000000 5.351891 7.594251 6.979254 2.374464 2.466514 3.534835 10.598111 9.194383 7.053860 3.570456 1.020475 6.177218 8.476936 9.161322 4.687422 8.683049 3.943023 9.347809 3.820508 4.910530 4.129607 5.874786 6.488404 8.718916 9.216054 10.218519 4.691115 4.529371 6.981175 8.813608 9.401722 4.504024 4.310805 4.863424 3.327731 5.495108 4.991098 0.000000 5.191959 7.071750 7.543848 2.392993 3.500789 3.177363 11.378898 9.753658 7.816430 3.274469 1.019106 7.022995 9.259154 9.793994 5.521605 9.355299 4.897457 10.049978 3.773006 4.321598 3.649744 5.610027 7.538803 9.674521 9.660014 10.890297 5.187732 5.546014 7.552572 9.663173 9.962543 5.193522 5.529252 4.860977 3.768655 4.714392 4.190738 1.739841 0.000000 2.431599 5.248427 7.733781 4.125690 5.200951 5.092655 12.897862 11.609551 9.345480 2.770937 4.142284 8.220746 10.543901 10.493230 7.126397 9.587761 6.008177 11.649667 2.209107 3.098722 1.100174 4.276738 8.660677 10.962787 10.316246 11.533405 6.841097 7.714446 9.231816 9.932737 9.788369 5.522091 6.573388 2.566978 3.108484 2.462611 3.742651 4.921788 4.117064 0.000000 2.437716 6.444715 7.859446 3.472609 4.341664 4.735403 12.660620 11.336994 9.025362 2.816741 2.825362 7.909728 10.330791 10.544526 6.631642 9.724108 5.476364 11.401327 2.192520 3.834605 1.098550 5.079558 8.265165 10.659566 10.474128 11.608330 6.471930 6.985312 8.949741 9.956274 10.115153 5.316836 5.923749 3.096847 2.492869 3.674645 4.325223 3.422011 2.821154 1.816113 0.000000 5.289677 2.428831 4.049976 4.092620 4.465278 4.535985 9.594769 8.731256 6.440440 2.764304 5.475570 5.305015 7.270248 6.798686 4.919292 5.721174 4.079619 8.510333 3.065026 2.212464 4.265161 1.100825 5.760731 7.714805 6.642582 7.735099 4.728731 5.929542 6.488552 6.169943 5.703478 3.027434 4.707382 2.428126 3.683785 2.589114 3.107918 6.102162 6.030510 4.252905 5.086054 0.000000 6.519844 2.431310 3.060138 3.523203 4.000873 3.376425 8.221969 7.119318 5.055102 2.884100 5.188945 4.156171 5.963265 5.587137 3.767469 4.827056 3.467933 7.044968 3.877424 2.209975 5.122453 1.099907 4.890105 6.585968 5.271737 6.604625 3.299504 4.807639 4.918212 5.483921 4.966513 2.593749 4.366981 3.704366 4.369214 3.103499 2.483495 5.820028 5.729562 5.134777 5.668035 1.811987 0.000000 14.545315 10.655952 6.470375 9.999047 9.281660 9.247498 0.995739 2.411957 4.371278 10.861530 11.272699 5.675785 3.280907 3.900192 6.803983 5.350262 8.175568 1.969073 11.840737 10.841027 13.238736 10.026499 5.848512 3.484013 4.117560 3.549092 6.929477 6.751282 4.473261 5.551081 5.982399 8.480590 8.338554 11.926438 11.623946 11.896635 10.578266 11.217935 11.943907 13.613770 13.364493 10.384475 8.933059 0.000000 0.3155571 0.0798445 0.0727432 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= 265 266 266 267 268 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18528 NPrTT= 88934 LenC2= 14517 LenP2D= 42228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.94D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 265 265 265 265 265 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2554.78675695269 -2554.58936620276 0.197390749929 -2555.14124247325 -0.551876270494 -2555.00562625891 0.135616214340 -2555.35521977848 -0.349593519566 -2555.41236646533 -0.057146686848 -2555.41408134145 -0.001714876123 -2555.41563989189 -0.001558550444 -2555.41578661017 -0.000146718278 -2555.41580312221 -0.000016512038 -2555.41613271618 -0.000329593973 -2555.41613414239 -0.000001426204 -2555.41613377129 0.000000371094 -2555.41613484719 -0.000001075899 -2555.41613494306 -0.000000095865 -2555.41613494610 -0.000000003038 -2555.41613494655 -0.000000000453 -2555.41613494668 -0.000000000136 -2555.41613494668 0.000000000006 -2555.41613495 19 2.548818843709e+03 -1.117739660559e+04 3.503890655668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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. 1.56898751e+00 1.80520100e+00 2.21588575e+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 40 41 42 43 44 17 17 16 15 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032070885 0.004675971 0.030415419 -0.003455666 -0.040102827 -0.014597396 -0.027082983 -0.024331292 0.000940372 0.002119536 0.003766171 0.007535413 0.026083166 0.001747557 -0.027432733 -0.047312047 -0.007073529 -0.073708341 0.017994392 0.018404166 0.021164279 0.009734238 -0.015632676 -0.036751985 -0.009707537 -0.011018449 0.004478787 -0.006165830 -0.034411922 0.041700038 -0.008216280 0.040790187 0.025452869 0.000086700 0.010973946 -0.022206109 -0.003901928 0.000224360 -0.005396288 0.006588122 -0.007489605 0.005535352 -0.002881553 0.004523075 -0.005813534 0.015834969 0.004999374 0.010016166 0.019297546 0.000781493 0.016660890 -0.012692306 0.000177002 0.012629895 0.002953537 0.018360684 0.012973309 0.011544406 -0.009634353 -0.013824581 0.005032493 -0.007941457 -0.017243086 0.005823183 0.020769509 0.003319531 -0.003280230 0.009010421 0.012453399 0.004821847 0.006839372 0.013226402 -0.002765940 -0.001512660 -0.005834367 0.005511681 0.003689629 0.003602544 0.000898787 -0.005494164 0.002390493 0.004806882 0.003956872 -0.003452284 -0.000807392 0.002556969 -0.011865342 0.000587601 0.005919900 0.004913147 -0.002485642 -0.004846945 0.001714784 -0.001782962 -0.005502897 0.008824196 0.003767692 0.007389008 0.005011806 0.001137113 -0.004984596 -0.002004852 -0.000198015 0.006232958 0.004294166 -0.001399217 0.001967310 0.006911373 -0.004261924 -0.003015648 -0.008713733 0.012261909 0.001665000 -0.002996094 -0.004335163 -0.004421458 0.009625074 0.001275578 -0.002352449 -0.004427135 0.003096848 0.002971726 -0.005687623 0.002249698 0.001499366 0.004891730 0.001051822 0.007058315 -0.001868075 0.010243756 -0.001183413 -0.006857878 0.073708341 0.014749195 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2555.50474244198 -2555.50479220596 -0.000049763972 -2555.50478816307 0.000004042889 -2555.50479403702 -0.000005873952 -2555.50501486408 -0.000220827065 -2555.50501708982 -0.000002225739 -2555.50501611614 0.000000973681 -2555.50501734846 -0.000001232317 -2555.50501740910 -0.000000060641 -2555.50501740998 -0.000000000886 -2555.50501741033 -0.000000000346 -2555.50501741030 0.000000000032 -2555.50501741030 0.000000000003 -2555.50501741 13 2.546520417795e+03 -1.107291466925e+04 3.453619669661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74383 1.22404 0.97391 1.01248 1.08113 0.92870 1.79588 1.80300 1.78853 0.22832 0.22779 0.22883 0.83056 0.92126 0.73804 0.86161 0.98125 0.69379 0.74383 1.22404 0.97395 1.01235 1.08143 0.92840 1.80282 1.78483 1.79977 0.22782 0.22913 0.22798 0.91857 0.69069 0.88072 0.98704 0.63163 0.91732 0.74105 1.22734 0.97782 1.00891 1.06238 0.88324 1.79312 1.79294 1.80879 0.21228 0.21258 0.20995 0.62431 0.61788 0.82394 0.52623 0.48298 0.90176 0.74220 1.22739 0.95333 1.02780 1.02287 0.22595 1.83000 1.82966 1.83050 0.16544 0.16577 0.16500 0.56345 0.55919 0.56964 0.29801 0.23350 0.21177 1.13243 0.85937 0.93747 0.94866 1.10194 1.16683 1.12999 0.36901 0.45341 0.42445 1.13271 0.85906 0.96314 1.01194 1.10931 1.19599 1.01160 0.45157 0.48458 0.39448 1.13237 0.85936 0.95496 0.88709 0.99442 1.26251 1.18846 0.21045 0.51093 0.41261 1.13255 0.85914 0.97898 0.85150 1.29653 1.01822 1.05766 0.45512 0.36481 0.20862 1.15922 0.83109 0.82417 0.73885 0.91524 1.21006 0.96151 0.06773 0.44247 0.11272 1.15924 0.83120 0.79836 0.79329 1.09054 0.93127 1.03498 0.41065 0.18819 0.28444 1.15913 0.83142 0.80772 0.82062 1.06373 0.98602 1.09129 0.43505 0.32039 0.42410 1.17448 0.81412 0.72047 0.72146 0.84689 0.78643 0.90658 0.04278 0.15600 0.22890 1.17432 0.81409 0.73404 0.57309 0.80786 0.88826 0.91328 0.00393 0.09780 0.12758 1.17430 0.81424 0.72556 0.60188 0.90305 0.84310 0.90949 0.14062 0.07399 0.16462 1.17425 0.81415 0.72325 0.63959 0.84792 0.92521 0.90834 0.05242 0.18172 0.15212 1.17435 0.81421 0.71415 0.78616 0.79502 0.93899 0.89768 0.11626 0.26636 0.18283 1.17443 0.81412 0.74436 0.63082 0.76498 0.91049 0.89709 0.04360 0.17520 0.13869 1.17468 0.81383 0.81022 0.24516 0.82978 0.71453 0.87661 0.10940 0.17841 0.10017 1.17434 0.81424 0.73661 0.60179 0.82498 0.97683 0.82685 0.01750 0.18989 0.11524 1.17435 0.81425 0.73542 0.61125 0.92378 0.77471 0.92840 0.12875 0.04327 0.16718 1.17450 0.81407 0.73901 0.76022 0.82099 0.98187 0.77166 0.08736 0.28807 0.12735 1.17450 0.81407 0.73841 0.76376 0.95523 0.70524 0.91612 0.20507 0.09358 0.19870 0.51364 0.21403 0.51029 0.23588 0.50897 0.25381 0.50978 0.25738 0.50549 0.22455 0.50785 0.25361 0.49089 0.20014 0.50956 0.24488 0.51015 0.21946 0.51327 0.26059 0.51424 0.25617 0.51163 0.25139 0.51029 0.22918 0.51181 0.26187 0.50634 0.21154 0.48037 0.14734 0.48560 0.16323 0.51146 0.22561 0.50910 0.20612 0.51151 0.23334 0.50789 0.19948 0.47125 0.14178 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 40 41 42 43 44 Cl Cl S P O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.062949 -0.062341 0.092479 1.378537 -0.523539 -0.614364 -0.413152 -0.223136 -0.263057 -0.522151 -0.939461 -0.398102 -0.134245 -0.350847 -0.418963 -0.686005 -0.293781 0.147218 -0.278280 -0.301358 -0.565106 -0.564667 0.272327 0.253824 0.237216 0.232845 0.269961 0.238534 0.308970 0.245568 0.270398 0.226140 0.229594 0.236979 0.260530 0.226318 0.282125 0.372292 0.351170 0.262930 0.284785 0.255158 0.292630 0.386972 0.00000 1.01266443e+00 9.03820548e-01 8.77652523e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5739 2.2973 2.2308 4.1084 -141.1724 -165.4725 -171.9740 -12.4020 17.4924 -2.3306 18.3672 -5.9328 -12.4344 -12.4020 17.4924 -2.3306 494.3857 117.3663 -34.9968 61.2499 26.3145 -124.2336 77.8757 11.7601 -15.3792 25.4873 -13485.8654 -2854.6555 -1465.8479 -67.1899 728.9892 -278.9098 -29.9999 400.3332 73.2669 -2728.8903 -2786.1386 -692.9512 -91.6961 155.7866 -47.5000 0 -2555.5050174 4.851E-9 1.883E-5 13.6555617,-4.4109212,-9.2446406,-9.2205936,13.0051359,-1.7327502 C01 [X(C11H22Cl2N3O4P1S1)] 1.0126644 0.9038205 0.8776525 @ -0.000000521 0.000004437 -0.000010315 0.000001892 -0.000004164 0.000004235 -0.000026246 -0.000029463 0.000019361 0.000021133 -0.000044708 -0.000013196 0.000024161 -0.000029408 -0.000025908 -0.000030996 -0.000009020 0.000003210 0.000001198 -0.000013415 0.000012529 -0.000009540 -0.000012472 0.000003961 0.000002163 0.000048352 0.000024539 -0.000017969 0.000000124 -0.000000735 -0.000062225 -0.000026454 0.000034429 0.000038986 0.000016593 -0.000025445 -0.000010538 -0.000049456 0.000016576 0.000004959 0.000024733 0.000008011 -0.000018002 0.000015842 0.000029827 0.000009111 0.000003354 -0.000021290 0.000042160 0.000008355 0.000061035 0.000012874 0.000033546 -0.000023851 0.000001695 0.000016287 -0.000057599 0.000027485 0.000014749 -0.000017496 0.000006115 0.000000046 0.000022564 -0.000012861 0.000002926 0.000017254 0.000003451 -0.000004684 -0.000011567 0.000000602 -0.000003858 0.000000483 0.000005201 -0.000002897 -0.000005060 -0.000000510 -0.000011415 0.000000291 0.000015110 -0.000002715 -0.000017964 -0.000010459 0.000000374 -0.000006393 -0.000016453 -0.000034045 -0.000002888 -0.000001566 0.000002312 0.000000832 -0.000001240 0.000000856 0.000005193 -0.000008409 0.000032543 -0.000012846 0.000023737 -0.000000753 0.000008225 0.000009183 0.000000817 0.000013438 -0.000019285 0.000000333 -0.000006204 0.000001993 0.000020092 0.000019344 -0.000010337 -0.000008288 -0.000009266 0.000014132 0.000003479 -0.000011342 -0.000000069 0.000025594 -0.000021628 0.000002348 0.000001860 -0.000006752 -0.000000713 0.000007743 0.000007806 -0.000004211 -0.000003163 -0.000001857 -0.000004537 0.000007010 -0.000000766 -0.000003001 -0.000001977 -0.000002778 372.08016099999986 AuxInfo=1/0/N:15,14,21,22,19,20,17,16,13,12,18,1,2,11,9,10,7,8,6,5,4,3/E:(3,4)(5,6)(12,13)/CRV:11.3,18.1,19.1,21.4/rA:44ClClSP4OO1OO1NNNCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;;;s4;s4;s3s9;s9;s13;s12;s3s14;s5s15;s7s8s13;s10;s10;s1s19;s2s20;s12;s13;s14;s14;s15;s15;s9;s16;s16;s17;s17;s19;s19;s20;s20;s11;s11;s21;s21;s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000163858 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C11H22Cl2N3O4PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.08016099999986 0 1 AuxInfo=1/0/N:15,14,21,22,19,20,17,16,13,12,18,1,2,11,9,10,7,8,6,5,4,3/E:(3,4)(5,6)(12,13)/CRV:11.3,18.1,19.1,21.4/rA:44ClClSP4OO1OO1NNNCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;;;s4;s4;s3s9;s9;s13;s12;s3s14;s5s15;s7s8s13;s10;s10;s1s19;s2s20;s12;s13;s14;s14;s15;s15;s9;s16;s16;s17;s17;s19;s19;s20;s20;s11;s11;s21;s21;s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13285.inp" -scrdir="/scratch/" chk=000163858-Freq.chk nprocshared=8 mem=21GB #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 000163858 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 35 35 32 31 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 3 0 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000169 0.000046 0.091386 0.026051 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.562771e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2517.2694861662 296 664 296 103 103 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 44 44 44 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 0 0 0 0 0 372.08016099999986 AuxInfo=1/0/N:15,14,21,22,19,20,17,16,13,12,18,1,2,11,9,10,7,8,6,5,4,3/E:(3,4)(5,6)(12,13)/CRV:11.3,18.1,19.1,21.4/rA:44ClClSP4OO1OO1NNNCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;;;s4;s4;s3s9;s9;s13;s12;s3s14;s5s15;s7s8s13;s10;s10;s1s19;s2s20;s12;s13;s14;s14;s15;s15;s9;s16;s16;s17;s17;s19;s19;s20;s20;s11;s11;s21;s21;s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.944998 0.000000 8.522584 5.009659 0.000000 5.303662 5.321106 5.159781 0.000000 5.696334 6.184255 4.571419 1.751355 0.000000 6.674964 5.080800 5.033408 1.597327 2.862371 0.000000 13.740710 10.003819 5.616662 9.358046 8.560847 8.715465 0.000000 12.736316 8.921559 5.183696 7.898351 7.412435 6.993364 2.325528 0.000000 10.197667 7.218553 2.865188 5.737262 4.952972 5.257483 3.641239 2.785459 0.000000 4.151722 4.151616 5.207501 1.744923 2.814461 2.733890 10.153953 8.864451 6.583420 0.000000 4.975138 6.781223 6.749197 1.721725 2.520952 2.878143 10.659218 9.165123 7.062299 2.798410 0.000000 8.902353 6.456178 1.987815 4.827594 3.869488 4.688807 4.853462 4.209394 1.432951 5.503410 6.181663 0.000000 11.338655 7.925416 3.308419 7.120151 6.294207 6.638020 2.410753 2.471548 1.470793 7.814916 8.489271 2.483600 0.000000 11.355655 7.216136 2.858390 7.505854 6.844676 7.011683 3.060878 3.389344 2.555716 7.874652 9.037634 3.083301 1.568524 0.000000 7.884048 6.186009 2.864000 3.425216 2.498520 3.385462 6.082727 4.992083 2.457057 4.389913 4.691247 1.535577 3.826750 4.503774 0.000000 10.265933 6.440929 1.895371 6.992266 6.251812 6.774010 4.442095 4.753657 3.061079 7.099702 8.540482 2.830884 2.572446 1.539499 4.229783 0.000000 6.479296 5.836593 3.205174 2.780191 1.481751 3.432034 7.384771 6.485497 3.827195 3.425567 3.953269 2.561411 5.042462 5.491212 1.539222 4.810102 0.000000 12.594234 8.901011 4.666216 8.049458 7.357906 7.343488 1.397271 1.249308 2.427589 8.894595 9.362813 3.769077 1.522787 2.515270 4.867281 3.894449 6.251455 0.000000 2.802446 4.894875 5.917175 2.806040 3.310874 4.115576 11.067650 9.976681 7.505545 1.478766 3.251612 6.270671 8.676374 8.711023 5.237824 7.747642 3.951328 9.878758 0.000000 4.942189 2.795964 5.124070 2.798134 3.996718 3.034475 10.168739 8.833994 6.775037 1.481104 4.047264 5.821869 7.890740 7.710146 4.933950 6.967895 4.255385 8.910135 2.551566 0.000000 1.892416 5.694003 7.410754 3.650279 4.458002 4.889266 12.497131 11.282972 8.901682 2.482945 3.493615 7.719156 10.124786 10.185474 6.581740 9.258301 5.350861 11.270522 1.537530 3.309135 0.000000 5.738027 1.891410 4.004343 3.648975 4.339046 3.755533 9.305488 8.215770 6.118294 2.497760 5.152640 5.138955 7.031284 6.614247 4.638462 5.746319 4.054640 8.140378 3.298824 1.538707 4.399659 0.000000 9.052956 7.176391 2.473335 5.414258 4.165016 5.529757 4.952282 4.762565 2.084153 6.036452 6.624369 1.105974 2.714052 3.370395 2.202299 2.918315 2.801603 4.099993 6.584202 6.500507 8.060748 5.783999 0.000000 11.534145 8.623482 3.736701 7.566947 6.514491 7.281694 2.526727 3.249412 2.110868 8.264192 8.839025 2.774120 1.107679 2.177469 4.167443 2.813610 5.220819 2.145218 8.979425 8.479281 10.455708 7.609555 2.542784 0.000000 11.401355 6.703006 3.023558 7.391644 6.985066 6.700110 3.466929 3.245507 2.846886 7.725944 8.986887 3.468473 2.200500 1.106071 4.676566 2.175448 5.730364 2.736720 8.694431 7.388426 10.112238 6.310107 4.037552 3.092751 0.000000 12.337840 8.097883 3.835839 8.602622 7.888234 8.116225 2.737849 3.750086 3.476792 8.944331 10.122345 4.078516 2.186042 1.107167 5.545427 2.174183 6.507815 2.731598 9.736325 8.758313 11.224882 7.603745 4.187610 2.469769 1.793804 0.000000 7.930333 5.616234 3.065691 3.075774 2.762670 2.573379 6.299838 4.871640 2.725197 4.080704 4.497831 2.178939 4.128078 4.671738 1.106878 4.547549 2.175745 4.977347 5.185321 4.402752 6.437765 4.212089 3.111907 4.712519 4.579674 5.761348 0.000000 8.371588 7.215409 3.855724 3.790970 2.711331 3.766229 6.095501 4.951120 2.673693 5.048397 4.730462 2.150933 4.064678 5.056499 1.106143 4.981347 2.168647 4.908626 5.847400 5.753898 7.090500 5.637791 2.554979 4.284127 5.299290 6.029802 1.782805 0.000000 10.307204 6.983547 3.257613 5.549763 5.055216 4.801861 3.916141 2.429221 1.027781 6.471228 6.899348 2.096728 2.102575 2.984143 2.636021 3.661371 4.119135 2.543833 7.551683 6.547649 8.870719 5.998625 2.983246 2.973626 2.892219 3.928511 2.481444 2.844291 0.000000 10.359752 7.203468 2.473124 7.342534 6.364127 7.317882 4.577541 5.231963 3.383568 7.480514 8.782110 3.008313 2.819158 2.197018 4.450837 1.106052 4.884737 4.220072 7.966804 7.526307 9.501434 6.342405 2.670681 2.609737 3.104031 2.542623 5.003683 5.083242 4.195999 0.000000 10.502475 6.197836 2.434263 7.572284 6.971006 7.343934 5.127698 5.524875 4.081958 7.455229 9.177475 3.824180 3.536601 2.191754 5.116637 1.102023 5.552439 4.701881 8.061655 7.147679 9.549523 5.786548 3.945261 3.810858 2.524491 2.518897 5.328213 5.957016 4.560480 1.791629 0.000000 6.084964 4.885081 2.723472 2.918581 2.130647 3.551033 7.659273 6.831005 4.180519 2.980705 4.307341 2.846977 5.254231 5.380829 2.201280 4.491881 1.107608 6.546606 3.478751 3.574609 4.979343 3.114696 3.156731 5.505908 5.543612 6.396695 2.549572 3.102788 4.448116 4.665647 5.050379 0.000000 6.654632 6.676553 3.615101 3.650366 2.048522 4.475632 7.497906 6.884838 4.150221 4.208925 4.528546 2.837210 5.213866 5.735113 2.196846 4.956731 1.103593 6.497418 4.410162 5.151529 5.798190 4.886559 2.628803 5.156026 6.165385 6.657840 3.103140 2.523232 4.657831 4.780566 5.738524 1.792443 0.000000 2.924527 4.438412 5.710291 3.648939 3.979543 4.803264 11.113996 10.183183 7.668006 2.121788 4.324945 6.379556 8.708631 8.563109 5.573487 7.465141 4.264088 9.987578 1.106015 2.679982 2.177256 2.983208 6.640076 8.990629 8.562376 9.538650 5.569130 6.316719 7.781868 7.673068 7.648038 3.550299 4.649510 0.000000 2.994317 5.746255 5.878223 2.834882 2.775055 4.345503 10.827345 9.838640 7.261908 2.124477 3.047558 5.975508 8.443036 8.617580 4.917275 7.646017 3.496498 9.678436 1.104280 3.433652 2.172645 4.004900 6.140224 8.627866 8.728037 9.625168 5.073858 5.397721 7.415097 7.727953 8.066753 3.241231 3.732173 1.779959 0.000000 4.513701 2.879006 6.066560 3.642550 4.884672 3.979797 11.220621 9.904446 7.860936 2.117937 4.588686 6.882221 8.943066 8.683553 6.014064 7.874171 5.233887 9.976504 2.686092 1.106076 3.002454 2.175475 7.518868 9.522305 8.343280 9.707294 5.507400 6.822772 7.639055 8.423991 7.959241 4.513170 6.053432 2.665144 3.744289 0.000000 5.793360 3.028831 5.353727 2.807382 4.253216 2.479757 9.985792 8.450936 6.654693 2.115140 4.071838 5.896794 7.813392 7.697305 4.949124 7.161418 4.575231 8.675655 3.432498 1.103226 4.022476 2.170821 6.710615 8.506934 7.257055 8.762726 4.207945 5.698817 6.266075 7.819747 7.384903 4.054479 5.584383 3.737203 4.232466 1.789197 0.000000 5.351891 7.594251 6.979254 2.374464 2.466513 3.534835 10.598111 9.194382 7.053859 3.570456 1.020474 6.177218 8.476936 9.161322 4.687422 8.683049 3.943022 9.347808 3.820508 4.910531 4.129607 5.874786 6.488404 8.718915 9.216053 10.218519 4.691114 4.529371 6.981175 8.813608 9.401721 4.504024 4.310805 4.863424 3.327730 5.495108 4.991097 0.000000 5.191959 7.071750 7.543849 2.392993 3.500789 3.177363 11.378898 9.753659 7.816430 3.274469 1.019107 7.022996 9.259154 9.793994 5.521606 9.355300 4.897457 10.049978 3.773006 4.321599 3.649744 5.610027 7.538803 9.674521 9.660014 10.890298 5.187733 5.546015 7.552573 9.663173 9.962543 5.193523 5.529253 4.860977 3.768655 4.714392 4.190738 1.739842 0.000000 2.431599 5.248427 7.733781 4.125690 5.200951 5.092655 12.897863 11.609551 9.345480 2.770938 4.142284 8.220746 10.543902 10.493231 7.126398 9.587762 6.008178 11.649667 2.209108 3.098722 1.100174 4.276738 8.660677 10.962787 10.316246 11.533405 6.841097 7.714446 9.231817 9.932737 9.788369 5.522092 6.573388 2.566979 3.108484 2.462611 3.742650 4.921788 4.117064 0.000000 2.437716 6.444715 7.859446 3.472610 4.341664 4.735403 12.660620 11.336995 9.025362 2.816742 2.825363 7.909729 10.330792 10.544527 6.631643 9.724108 5.476365 11.401327 2.192520 3.834605 1.098550 5.079557 8.265165 10.659566 10.474128 11.608331 6.471931 6.985313 8.949742 9.956274 10.115153 5.316836 5.923750 3.096848 2.492869 3.674645 4.325223 3.422011 2.821154 1.816113 0.000000 5.289677 2.428830 4.049977 4.092620 4.465278 4.535986 9.594770 8.731256 6.440440 2.764304 5.475570 5.305016 7.270249 6.798687 4.919293 5.721174 4.079620 8.510333 3.065026 2.212464 4.265161 1.100824 5.760732 7.714805 6.642583 7.735100 4.728731 5.929543 6.488552 6.169944 5.703478 3.027434 4.707382 2.428126 3.683785 2.589114 3.107918 6.102162 6.030510 4.252906 5.086054 0.000000 6.519844 2.431310 3.060138 3.523203 4.000874 3.376426 8.221969 7.119318 5.055102 2.884100 5.188946 4.156171 5.963265 5.587137 3.767469 4.827057 3.467933 7.044968 3.877425 2.209975 5.122453 1.099908 4.890104 6.585968 5.271736 6.604625 3.299504 4.807639 4.918213 5.483921 4.966512 2.593749 4.366980 3.704366 4.369214 3.103500 2.483496 5.820028 5.729562 5.134777 5.668036 1.811987 0.000000 14.545315 10.655952 6.470375 9.999047 9.281660 9.247498 0.995738 2.411957 4.371277 10.861529 11.272699 5.675784 3.280906 3.900191 6.803982 5.350261 8.175568 1.969073 11.840737 10.841027 13.238736 10.026499 5.848512 3.484014 4.117560 3.549092 6.929477 6.751282 4.473261 5.551080 5.982399 8.480589 8.338553 11.926438 11.623946 11.896635 10.578266 11.217934 11.943907 13.613770 13.364493 10.384475 8.933059 0.000000 C11H22Cl2N3O4PS 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 0 0 0 0 0 372.08016099999986 AuxInfo=1/0/N:15,14,21,22,19,20,17,16,13,12,18,1,2,11,9,10,7,8,6,5,4,3/E:(3,4)(5,6)(12,13)/CRV:11.3,18.1,19.1,21.4/rA:44ClClSP4OO1OO1NNNCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;;;s4;s4;s3s9;s9;s13;s12;s3s14;s5s15;s7s8s13;s10;s10;s1s19;s2s20;s12;s13;s14;s14;s15;s15;s9;s16;s16;s17;s17;s19;s19;s20;s20;s11;s11;s21;s21;s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3155571 0.0798445 0.0727432 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= 18528 NPrTT= 88934 LenC2= 14517 LenP2D= 42228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.94D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 265 266 266 266 266 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2554.89477876435 -2554.55568060856 0.339098155793 -2555.08518778274 -0.529507174177 -2555.31003598194 -0.224848199199 -2555.48643854763 -0.176402565698 -2555.50059686179 -0.014158314159 -2555.50375218799 -0.003155326194 -2555.50475228359 -0.001000095601 -2555.50485913947 -0.000106855883 -2555.50486544940 -0.000006309928 -2555.50497978421 -0.000114334812 -2555.50498014103 -0.000000356820 -2555.50498009763 0.000000043403 -2555.50498056212 -0.000000464492 -2555.50498062711 -0.000000064987 -2555.50498063027 -0.000000003158 -2555.50498063071 -0.000000000446 -2555.50498063074 -0.000000000028 -2555.50498063072 0.000000000015 -2555.50498063 19 2.546520579154e+03 -1.107291482004e+04 3.453619774091e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=979471952. IVT= 286118 IEndB= 286118 NGot= 2818572288 MDV= 1852199225 LenX= 1852199225 LenY= 1852111168 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= 43956 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=979198973. 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 2.58D+02 4.48D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 1.14D+02 3.19D+00. 132 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 2.37D-01 4.09D-02. 132 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 1.57D-04 8.68D-04. 95 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 1.78D-08 1.65D-05. 8 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 1.52D-12 1.44D-07. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 5.02D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 634 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.244 4.805 203.113 8.940 -4.832 175.571 365.253 -1.252 354.510 20.051 -4.301 344.763 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3417.900S Mon Sep 4 23:46:45 2017 -100.69051 -100.68362 -88.06645 -76.50756 -18.82955 -18.79466 -18.78613 -18.74146 -14.03740 -14.01738 -14.01020 -10.05476 -9.97231 -9.96897 -9.96551 -9.96066 -9.95687 -9.95352 -9.95004 -9.93475 -9.92122 -9.91045 -9.16913 -9.16225 -7.66745 -6.99480 -6.98797 -6.98138 -6.98108 -6.97447 -6.97417 -6.47708 -5.69004 -5.68674 -5.67684 -4.69400 -4.69292 -4.69253 -1.03600 -0.95789 -0.95684 -0.89259 -0.86530 -0.85443 -0.81861 -0.77498 -0.76341 -0.74574 -0.72841 -0.69047 -0.68826 -0.65364 -0.62671 -0.61168 -0.58352 -0.58064 -0.56981 -0.55533 -0.53722 -0.52424 -0.49390 -0.47955 -0.47783 -0.46169 -0.45363 -0.44999 -0.43195 -0.42685 -0.42407 -0.42122 -0.41911 -0.41059 -0.40221 -0.40031 -0.39051 -0.37725 -0.37446 -0.37100 -0.36224 -0.36092 -0.35914 -0.34830 -0.34159 -0.33846 -0.33292 -0.33180 -0.32761 -0.31204 -0.30198 -0.29384 -0.28537 -0.26931 -0.26174 -0.25746 -0.25424 -0.25314 -0.25201 -0.24829 -0.24092 -0.23591 -0.21379 -0.19947 -0.18629 -0.06901 -0.04582 -0.02482 -0.02326 -0.00895 0.00587 0.01085 0.02301 0.04005 0.05856 0.06400 0.07134 0.07947 0.08159 0.08403 0.09273 0.09733 0.10199 0.10316 0.10913 0.11604 0.12264 0.12666 0.12825 0.13348 0.13538 0.14409 0.14857 0.15590 0.15968 0.16179 0.17084 0.17462 0.17969 0.18408 0.18757 0.19113 0.19672 0.20692 0.20856 0.21753 0.22182 0.23053 0.23879 0.24684 0.25065 0.26096 0.26877 0.27307 0.27681 0.28643 0.28894 0.29605 0.30614 0.31249 0.32114 0.32232 0.32742 0.33741 0.34738 0.35758 0.36011 0.37226 0.38150 0.39110 0.39276 0.39798 0.40908 0.41429 0.42498 0.42724 0.43805 0.44266 0.44722 0.45934 0.46260 0.46746 0.47341 0.47968 0.51200 0.53404 0.54183 0.55800 0.57037 0.58299 0.59288 0.59558 0.60738 0.62271 0.62792 0.63853 0.65644 0.66378 0.67845 0.68204 0.70359 0.71180 0.71634 0.72811 0.72921 0.74126 0.76422 0.77077 0.77319 0.79283 0.79569 0.80767 0.81204 0.82502 0.83219 0.84633 0.85432 0.86240 0.87742 0.89702 0.90336 0.91291 0.92648 0.93658 0.94445 0.95477 0.96195 0.96787 0.98169 1.00870 1.02076 1.02756 1.03288 1.04155 1.04980 1.06644 1.08493 1.09045 1.11078 1.12179 1.13283 1.14308 1.15080 1.17006 1.17813 1.20095 1.20526 1.21081 1.23399 1.26335 1.28294 1.35381 1.36022 1.41116 1.43015 1.54449 1.58772 1.61708 1.68183 1.69119 4.66986 4.69190 4.76996 5.17584 5.21890 5.32097 5.90243 5.90346 5.90981 5.91329 5.91980 5.92866 6.27619 7.40208 8.64353 8.68175 22.37700 22.44989 22.48448 22.49196 22.53087 22.57325 22.58844 22.59962 22.62523 22.63746 22.65557 31.41014 31.47273 31.51314 41.44198 41.49703 41.50906 41.51669 166.63691 191.63942 217.51452 217.55743 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 40 41 42 43 44 Cl Cl S P O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.062945 -0.062339 0.092490 1.378634 -0.523584 -0.614424 -0.413149 -0.223117 -0.263073 -0.522266 -0.939449 -0.398044 -0.134280 -0.350781 -0.418868 -0.686072 -0.293789 0.147198 -0.278216 -0.301233 -0.565134 -0.564627 0.272312 0.253835 0.237200 0.232852 0.269931 0.238515 0.308968 0.245574 0.270401 0.226104 0.229586 0.236988 0.260516 0.226310 0.282091 0.372274 0.351168 0.262927 0.284789 0.255147 0.292601 0.386979 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 21 22 Cl Cl S P O O O O N N N C C C C C C C C C C C -0.062945 -0.062339 0.092490 1.378634 -0.523584 -0.614424 -0.026171 -0.223117 0.045895 -0.522266 -0.216007 -0.125732 0.119556 0.119271 0.089578 -0.170097 0.161902 0.147198 0.219287 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