Gaussian 09 GINC-KIMIK2062 CBGUSER 000092425 EM64L-G09RevD.01 20-Jun-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 339.21270319999974 0 1 AuxInfo=1/0/N:26,25,12,13,10,11,24,21,17,23,8,9,19,16,18,20,22,14,15,1,7,6,5,2,3,4/E:(3,4)(5,6)(11,12)(18,19)(24,25)/CRV:1.2,2.2,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:41FO1O1OO1NNC3C3CCCCC3C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s2s6s8;s3s6s9;s6;s16;s7s17;s1s16;s4s18;s19s20;s5s7;s4s22;s7;s24;s25;s10;s10;s11;s11;s12;s12;s13;s13;s17;s21;s23;s23;s24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23398.inp" -scrdir="/scratch/" chk=000092425.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092425 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 19 16 16 16 16 14 14 12 12 12 12 12 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 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 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 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 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 17 17 18 19 20 21 22 23 23 24 24 24 25 26 19 14 15 20 23 22 14 15 16 18 22 24 9 10 14 11 15 12 27 28 13 29 30 13 31 32 33 34 17 19 18 35 20 21 21 36 23 37 38 25 39 40 26 41 1.3408 1.22 1.2199 1.3678 1.4107 1.2309 1.3846 1.3847 1.4325 1.4242 1.3928 1.4574 1.3314 1.485 1.4684 1.4851 1.4683 1.5379 1.0963 1.0956 1.5378 1.0965 1.0955 1.5354 1.0959 1.0977 1.096 1.0978 1.3979 1.3919 1.4028 1.0835 1.3997 1.392 1.3977 1.0866 1.5154 1.0972 1.0955 1.4625 1.0955 1.0965 1.2007 1.0648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 14 14 15 18 18 22 9 9 10 8 8 11 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 13 13 31 11 11 11 12 12 33 2 2 6 3 3 6 6 6 17 16 16 18 7 7 17 1 1 16 4 4 18 19 19 20 5 5 7 4 4 4 22 22 37 7 7 7 25 25 39 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 15 16 16 22 24 24 10 14 14 11 15 15 12 27 28 27 28 28 13 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 6 8 8 6 9 9 17 19 19 18 35 35 17 20 20 16 21 21 18 21 21 20 36 36 7 23 23 22 37 38 37 38 38 25 39 40 39 40 40 112.7571 110.0733 124.9676 124.9591 120.0596 119.9116 120.0163 124.7913 108.6243 126.5644 124.7885 108.6266 126.5643 111.1066 108.8928 110.691 109.485 109.1809 107.404 111.1094 108.8955 110.6909 109.4775 109.1825 107.4042 112.203 109.5107 109.3093 109.941 108.9307 106.794 112.2101 109.5162 109.3031 109.9421 108.9329 106.7832 131.5537 122.0784 106.3343 131.5545 122.0804 106.3309 119.777 119.9893 120.2321 120.6275 118.9879 120.3503 122.4696 119.0726 118.421 120.6558 119.5717 119.7719 122.6128 116.3355 120.97 119.9653 119.565 120.4695 125.4179 120.4983 113.9254 116.495 109.3834 107.1034 108.4061 107.7539 107.3329 111.1202 110.164 108.9558 112.4082 108.5282 105.4441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A77 A78 A79 A80 24 25 24 25 25 26 25 26 26 41 26 41 1 2 1 2 -1 -1 -2 -2 180.1447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9558 179.8541 180.0219 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 D111 D112 23 23 20 20 20 15 15 16 16 14 14 16 16 14 14 15 15 22 22 24 24 18 18 24 24 18 18 18 22 22 22 10 10 14 14 9 9 9 14 14 14 9 9 10 10 8 8 8 15 15 15 8 8 11 11 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 6 6 19 19 6 6 17 17 16 16 35 35 7 7 17 17 1 1 16 16 4 4 18 18 5 5 5 7 7 7 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 20 20 23 23 23 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 22 22 22 22 24 24 24 24 24 24 9 9 9 9 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 18 21 22 37 38 2 8 2 8 3 9 3 9 17 19 17 19 17 20 17 20 5 23 5 23 25 39 40 25 39 40 11 15 11 15 12 27 28 12 27 28 2 6 2 6 13 29 30 13 29 30 3 6 3 6 13 31 32 13 31 32 13 31 32 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 11 33 34 18 35 18 35 1 21 1 21 7 20 7 20 4 21 4 21 20 36 20 36 19 36 19 36 4 37 38 4 37 38 -27.3307 155.9304 45.6704 -77.6541 166.3251 -177.5636 0.307 2.453 -179.6764 -177.5419 0.3091 2.4415 -179.7074 29.9975 -150.4702 -149.9835 29.5488 -173.9008 8.3405 7.386 -170.3727 -174.8278 9.754 3.8841 -171.5341 -81.8894 43.3631 158.582 99.3968 -135.3507 -20.1318 -2.0325 179.5277 179.5035 1.0636 -12.643 108.0214 -134.1262 165.5448 -73.7908 44.0615 177.2457 -0.8738 -1.1839 -179.3033 -12.625 108.0337 -134.112 165.5343 -73.807 44.0472 177.2271 -0.8751 -1.1777 -179.2799 41.4163 163.7891 -79.5344 -78.8981 43.4747 160.1512 163.7787 -73.8484 42.8281 41.4027 163.7858 -79.5511 -78.9119 43.4711 160.1342 163.7679 -73.849 42.8141 -57.5753 -179.7164 63.5916 -179.7036 58.1552 -58.5367 63.5933 -58.5479 -175.2398 -179.8592 2.2647 0.6097 -177.2664 -0.0307 -179.7425 179.4994 -0.2124 -177.8257 -0.0531 0.0214 177.7941 0.3554 176.9467 -177.4945 -0.9033 179.5504 -0.2869 -0.7346 179.4281 178.1039 -2.0603 1.3075 -178.8567 146.6859 -89.4857 26.3782 -37.6471 86.1814 -157.9548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 17391 NPrTT= 90691 LenC2= 14369 LenP2D= 45085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.06D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00378 0.00527 0.00598 0.00876 0.00975 0.01224 0.01320 0.01392 0.01418 0.01515 0.01615 0.01673 0.01779 0.01859 0.01896 0.01932 0.02069 0.02089 0.02131 0.02157 0.02171 0.02273 0.02823 0.02882 0.02945 0.03348 0.03629 0.04137 0.04266 0.04372 0.04840 0.05226 0.05758 0.05789 0.05930 0.06806 0.07489 0.07516 0.07650 0.08164 0.08172 0.08282 0.08707 0.09172 0.09190 0.09217 0.11269 0.11923 0.12207 0.12243 0.15761 0.15877 0.15995 0.16039 0.18625 0.19583 0.21016 0.21549 0.22703 0.23207 0.23569 0.24006 0.24316 0.24716 0.24823 0.24911 0.24959 0.24989 0.25016 0.25057 0.25271 0.26154 0.27790 0.28070 0.28081 0.30072 0.32982 0.33134 0.33800 0.33914 0.33931 0.33947 0.34008 0.34060 0.34084 0.34115 0.34137 0.34158 0.34174 0.34183 0.34198 0.35093 0.35207 0.35619 0.36307 0.36733 0.37832 0.37920 0.39105 0.40267 0.40820 0.42093 0.42198 0.43868 0.44842 0.45634 0.46410 0.46931 0.47845 0.49723 0.52751 0.55272 0.55960 0.88930 0.92813 0.95374 1.04865 RFO step: Lambda=-1.59388076D-07. 1 2 3 0.00213154 0.00000279 0.00000000 0.00000115 0.00000034 0.00000034 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 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 D111 D112 2.64924 2.36960 2.36495 2.65378 2.79355 2.38747 2.71449 2.71922 2.69380 2.70434 2.64416 2.80964 2.58339 2.83791 2.83799 2.83736 2.83911 2.93471 2.09680 2.09103 2.93446 2.09660 2.09095 2.93305 2.08885 2.09380 2.08879 2.09409 2.66981 2.66967 2.66695 2.06383 2.69429 2.64722 2.65535 2.06393 2.89173 2.09668 2.07587 2.78923 2.09010 2.08881 2.32747 2.03168 1.98017 1.91562 2.18746 2.17995 2.12157 2.10716 2.05445 2.17980 1.90503 2.19832 2.17876 1.90451 2.19967 1.91753 1.90927 1.92324 1.92877 1.94181 1.84186 1.91687 1.90691 1.92425 1.92841 1.94427 1.84172 1.95419 1.91298 1.90495 1.91940 1.90324 1.86692 1.95319 1.91343 1.90521 1.91934 1.90358 1.86700 2.19091 2.24186 1.85041 2.18809 2.24568 1.84896 2.11024 2.10609 2.06675 2.10969 2.06600 2.10728 2.13632 2.07015 2.07505 2.07966 2.06975 2.13339 2.10898 2.06031 2.11295 2.06838 2.11479 2.09990 2.15068 2.12048 2.01136 1.98560 1.90992 1.85102 1.90623 1.89766 1.91195 1.98732 1.89743 1.84673 1.92320 1.91335 1.89237 3.14214 3.13097 3.12080 3.15557 -0.52169 2.66615 0.82329 -1.31407 2.90823 3.12427 -0.01636 -0.03510 3.10745 -3.09031 0.02129 0.06896 -3.10262 1.02763 -2.09830 -2.13436 1.02290 -2.93516 0.26933 0.20767 -2.87103 -3.12380 0.05669 0.01660 -3.08610 -1.29160 0.85961 2.88907 1.85118 -2.28080 -0.25133 -0.02175 -3.14079 3.12768 0.00864 -0.23670 1.88347 -2.38228 2.89575 -1.26726 0.75017 -3.13614 0.00446 0.01339 -3.12920 -0.24478 1.87302 -2.39369 2.87046 -1.29492 0.72155 3.09180 -0.01847 -0.02690 -3.13717 0.75765 2.89257 -1.35129 -1.35081 0.78411 2.82343 2.89225 -1.25602 0.78331 0.76518 2.89965 -1.34372 -1.33968 0.79479 2.83461 2.90226 -1.24645 0.79337 -1.06878 3.08332 1.04106 3.08316 0.95207 -1.09019 1.04116 -1.08993 -3.13219 -3.13519 -0.01530 -0.00891 3.11097 0.02888 3.14024 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0.00067 0.00055 -0.00060 -0.00051 -0.00049 -0.00040 0.00009 0.00001 0.00041 0.00033 0.00013 0.00020 0.00004 0.00011 -0.00113 -0.00118 -0.00117 -0.00051 -0.00056 -0.00055 -0.00011 0.00000 0.00005 0.00002 -0.00010 -0.00006 -0.00007 0.00011 -0.00005 -0.00014 0.00016 -0.00013 -0.00004 -0.00007 0.00003 -0.00006 -0.00009 0.00003 -0.00003 0.00003 0.00004 -0.00003 0.00002 -0.00007 0.00002 -0.00005 0.00002 -0.00005 -0.00005 -0.00001 0.00003 0.00006 0.00009 0.00009 -0.00005 0.00001 0.00000 0.00001 -0.00003 0.00006 0.00002 -0.00008 0.00003 0.00000 -0.00008 0.00001 -0.00031 0.00027 -0.00001 -0.00010 0.00010 0.00007 0.00001 -0.00009 0.00004 0.00002 -0.00008 0.00003 0.00009 -0.00005 0.00020 -0.00020 -0.00007 0.00004 0.00010 -0.00010 0.00014 -0.00015 -0.00003 0.00023 0.00002 -0.00010 -0.00019 -0.00001 0.00004 0.00015 0.00002 -0.00007 -0.00024 0.00009 0.00004 -0.00031 0.00032 -0.00002 -0.00005 0.00011 -0.00002 -0.00028 0.00025 0.00003 0.00005 -0.00023 0.00018 0.00004 0.00004 -0.00008 0.00008 -0.00002 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0.00074 0.00065 -0.00065 -0.00067 -0.00056 -0.00058 0.00071 0.00063 0.00027 0.00019 0.00025 0.00033 0.00027 0.00035 -0.00138 -0.00156 -0.00145 -0.00091 -0.00108 -0.00097 2.64913 2.36960 2.36500 2.65380 2.79345 2.38740 2.71442 2.71933 2.69375 2.70420 2.64433 2.80951 2.58335 2.83784 2.83801 2.83730 2.83903 2.93474 2.09677 2.09106 2.93450 2.09657 2.09096 2.93298 2.08887 2.09375 2.08882 2.09404 2.66976 2.66966 2.66698 2.06389 2.69437 2.64731 2.65530 2.06394 2.89173 2.09669 2.07584 2.78929 2.09012 2.08873 2.32750 2.03168 1.98008 1.91563 2.18715 2.18023 2.12156 2.10706 2.05456 2.17987 1.90505 2.19823 2.17880 1.90453 2.19960 1.91757 1.90936 1.92319 1.92897 1.94161 1.84180 1.91691 1.90701 1.92415 1.92855 1.94412 1.84170 1.95442 1.91300 1.90485 1.91921 1.90324 1.86696 1.95334 1.91345 1.90514 1.91910 1.90367 1.86703 2.19061 2.24218 1.85039 2.18804 2.24579 1.84893 2.10996 2.10634 2.06678 2.10974 2.06577 2.10746 2.13635 2.07018 2.07497 2.07973 2.06973 2.13335 2.10885 2.06040 2.11298 2.06839 2.11466 2.10001 2.15064 2.12079 2.01110 1.98551 1.90990 1.85108 1.90612 1.89771 1.91206 1.98718 1.89744 1.84697 1.92299 1.91355 1.89229 3.14188 3.13096 3.12075 3.15509 -0.52155 2.66631 0.82398 -1.31316 2.90899 3.12371 -0.01581 -0.03761 3.10605 -3.09171 0.02114 0.06951 -3.10082 1.03077 -2.09524 -2.13347 1.02370 -2.93491 0.26968 0.20844 -2.87016 -3.12290 0.05709 0.01699 -3.08621 -1.29308 0.85777 2.88726 1.85020 -2.28213 -0.25264 -0.02175 -3.14030 3.12790 0.00935 -0.23645 1.88406 -2.38176 2.89575 -1.26693 0.75044 -3.13577 0.00366 0.01397 -3.12977 -0.24473 1.87334 -2.39340 2.86994 -1.29518 0.72127 3.09274 -0.01883 -0.02546 -3.13703 0.75715 2.89199 -1.35187 -1.35157 0.78327 2.82260 2.89157 -1.25677 0.78255 0.76484 2.89913 -1.34422 -1.34026 0.79403 2.83387 2.90172 -1.24717 0.79266 -1.06820 3.08392 1.04170 3.08369 0.95263 -1.08959 1.04175 -1.08931 -3.13153 -3.13510 -0.01551 -0.00875 3.11085 0.02802 3.13983 -3.09837 0.01344 -3.07006 0.00838 0.09406 -3.11069 -0.02556 3.06837 -3.10642 -0.01249 3.09456 -0.03020 -0.01741 3.14102 3.11199 -0.04629 0.01677 -3.14151 2.57918 -1.56479 0.52086 -0.60009 1.53913 -2.65841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000016 0.009377 0.002132 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.934238e-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 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 17 17 18 19 20 21 22 23 23 24 24 24 25 26 19 14 15 20 23 22 14 15 16 18 22 24 9 10 14 11 15 12 27 28 13 29 30 13 31 32 33 34 17 19 18 35 20 21 21 36 23 37 38 25 39 40 26 41 1.4019 1.2539 1.2515 1.4043 1.4783 1.2634 1.4364 1.4389 1.4255 1.4311 1.3992 1.4868 1.3671 1.5018 1.5018 1.5015 1.5024 1.553 1.1096 1.1065 1.5529 1.1095 1.1065 1.5521 1.1054 1.108 1.1053 1.1081 1.4128 1.4127 1.4113 1.0921 1.4258 1.4008 1.4052 1.0922 1.5302 1.1095 1.0985 1.476 1.106 1.1054 1.2316 1.0751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 14 14 15 18 18 22 9 9 10 8 8 11 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 13 13 31 11 11 11 12 12 33 2 2 6 3 3 6 6 6 17 16 16 18 7 7 17 1 1 16 4 4 18 19 19 20 5 5 7 4 4 4 22 22 37 7 7 7 25 25 39 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 15 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 A78 A79 24 25 24 25 26 25 26 41 26 1 2 1 -1 -1 -2 180.0316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.3913 178.8086 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 D111 23 23 20 20 20 15 15 16 16 14 14 16 16 14 14 15 15 22 22 24 24 18 18 24 24 18 18 18 22 22 22 10 10 14 14 9 9 9 14 14 14 9 9 10 10 8 8 8 15 15 15 8 8 11 11 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 6 6 19 19 6 6 17 17 16 16 35 35 7 7 17 17 1 1 16 16 4 4 18 18 5 5 5 7 7 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 20 20 23 23 23 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 22 22 22 22 24 24 24 24 24 24 9 9 9 9 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 18 21 22 37 38 2 8 2 8 3 9 3 9 17 19 17 19 17 20 17 20 5 23 5 23 25 39 40 25 39 40 11 15 11 15 12 27 28 12 27 28 2 6 2 6 13 29 30 13 29 30 3 6 3 6 13 31 32 13 31 32 13 31 32 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 11 33 34 18 35 18 35 1 21 1 21 7 20 7 20 4 21 4 21 20 36 20 36 19 36 19 36 4 37 38 4 37 -29.8907 152.759 47.1711 -75.2908 166.6296 179.0074 -0.9376 -2.0109 178.044 -177.0619 1.2198 3.9511 -177.7672 58.8787 -120.2237 -122.2899 58.6076 -168.172 15.4313 11.8986 -164.4981 -178.9803 3.2479 0.9512 -176.8207 -74.0032 49.252 165.5316 106.0648 -130.68 -14.4004 -1.2459 -179.9537 179.2027 0.4949 -13.5622 107.9149 -136.4949 165.9143 -72.6087 42.9816 -179.6876 0.2553 0.767 -179.2901 -14.025 107.3163 -137.1484 164.4652 -74.1935 41.3418 177.1472 -1.0581 -1.5412 -179.7466 43.4102 165.7319 -77.4235 -77.3957 44.926 161.7707 165.7138 -71.9645 44.8802 43.8414 166.1375 -76.9894 -76.7582 45.5379 162.411 166.2873 -71.4166 45.4565 -61.2363 176.6611 59.6484 176.652 54.5494 -62.4633 59.6541 -62.4485 -179.4612 -179.6329 -0.8768 -0.5106 178.2455 1.6544 179.9222 -177.47 0.7978 -175.9267 0.4602 5.3466 -178.2664 -1.4271 175.8428 -177.9525 -0.6825 177.2647 -1.7665 -1.0126 179.9562 178.2892 -2.6711 0.9452 -180.0151 147.8553 -89.5664 29.9261 -34.3306 88.2477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 339.21270319999974 AuxInfo=1/0/N:26,25,12,13,10,11,24,21,17,23,8,9,19,16,18,20,22,14,15,1,7,6,5,2,3,4/E:(3,4)(5,6)(11,12)(18,19)(24,25)/CRV:1.2,2.2,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:41FO1O1OO1NNC3C3CCCCC3C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s2s6s8;s3s6s9;s6;s16;s7s17;s1s16;s4s18;s19s20;s5s7;s4s22;s7;s24;s25;s10;s10;s11;s11;s12;s12;s13;s13;s17;s21;s23;s23;s24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.944138 0.000000 2.334444 4.641863 0.000000 4.711003 6.544356 6.487455 0.000000 7.589028 7.164017 8.841633 3.553411 0.000000 2.792911 2.376252 2.376246 5.578915 7.250372 0.000000 5.576943 4.964079 6.626236 2.830472 2.332797 4.926384 0.000000 4.713122 2.355239 3.424143 7.798930 9.048762 2.284041 6.735019 0.000000 4.083744 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0.51258 0.17970 0.50764 0.20789 0.51423 0.24506 0.51133 0.22298 0.51194 0.22532 0.50306 0.20657 0.50355 0.21431 -3.7929 1.9094 -0.2206 4.2521 -143.1865 -156.3807 -143.2239 -13.7247 -4.7332 3.6283 4.4106 -8.7837 4.3731 -13.7247 -4.7332 3.6283 -233.2337 20.8122 -2.0499 21.5269 -30.5620 -36.3830 15.7987 8.2262 -18.2402 -3.4125 -11138.7202 -2743.0209 -388.2708 -403.6713 -208.7976 -4.8488 -57.4438 13.6739 -7.2465 -2352.8391 -1841.3788 -481.0350 18.9451 -15.0105 41.6591 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 0 339.21270319999974 AuxInfo=1/0/N:26,25,12,13,10,11,24,21,17,23,8,9,19,16,18,20,22,14,15,1,7,6,5,2,3,4/E:(3,4)(5,6)(11,12)(18,19)(24,25)/CRV:1.2,2.2,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:41FO1O1OO1NNC3C3CCCCC3C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s2s6s8;s3s6s9;s6;s16;s7s17;s1s16;s4s18;s19s20;s5s7;s4s22;s7;s24;s25;s10;s10;s11;s11;s12;s12;s13;s13;s17;s21;s23;s23;s24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.546944 0.000000 3.054628 4.713886 0.000000 4.818539 6.534736 6.480941 0.000000 7.712967 7.438349 8.531936 3.636058 0.000000 2.823078 2.393579 2.391964 5.654246 7.295250 0.000000 5.640069 5.314354 6.267867 2.831475 2.343338 4.959386 0.000000 4.621842 2.483896 3.550874 7.934425 9.237997 2.347235 6.941127 0.000000 4.243785 3.552659 2.484538 7.922640 9.514486 2.348403 7.174272 1.367072 0.000000 5.981592 3.171920 4.961067 9.270750 10.350084 3.803794 8.120030 1.501758 2.544213 0.000000 5.323061 4.961189 3.176544 9.249019 10.894161 3.805427 8.559114 2.543260 1.501467 3.083901 0.000000 6.631165 4.637714 5.289734 10.396837 11.698706 4.781890 9.418302 2.500426 2.848019 1.552980 2.572754 0.000000 6.619325 5.280913 4.632887 10.401179 11.741933 4.780442 9.432298 2.846633 2.499505 2.573732 1.552851 1.552104 0.000000 3.901326 1.253939 3.555470 6.599247 7.846547 1.436446 5.575235 1.501798 2.339078 2.675648 3.796332 3.940941 4.325146 0.000000 3.082575 3.559437 1.251476 6.574449 8.391043 1.438947 6.057041 2.339144 1.502394 3.797142 2.676841 4.329321 3.938219 2.351882 0.000000 2.427124 2.993177 2.983632 4.228974 6.079026 1.425498 3.779086 3.734796 3.733980 5.140490 5.139536 6.190796 6.192672 2.542403 2.539670 0.000000 3.707357 3.256874 4.057069 3.735396 4.826917 2.469210 2.490826 4.531113 4.719705 5.813093 6.138273 7.027725 7.045200 3.204073 3.638437 1.412800 0.000000 4.210884 4.452608 5.068360 2.461194 3.639945 3.762808 1.431074 5.909907 6.056159 7.187389 7.453942 8.410183 8.428387 4.545098 4.861930 2.456462 1.411292 0.000000 1.401917 4.070928 3.270388 3.684647 6.338433 2.466239 4.238402 4.686267 4.498070 6.098661 5.775486 6.997858 6.990472 3.625598 3.192637 1.412727 2.427220 2.809533 0.000000 3.687417 5.230717 5.218283 1.404319 4.120869 4.250795 2.456589 6.532643 6.530854 7.881175 7.878720 8.995910 9.005355 5.214233 5.209935 2.825419 2.443126 1.425754 2.411612 0.000000 2.409814 5.089363 4.450485 2.408779 5.525498 3.761409 3.753244 6.028414 5.878067 7.420055 7.147473 8.379586 8.375618 4.855848 4.529998 2.463603 2.832873 2.464685 1.400849 1.405153 0.000000 6.460945 6.500435 7.438510 2.519970 1.263393 6.203602 1.399232 8.242823 8.474831 9.418544 9.867554 10.730519 10.780812 6.836764 7.304711 4.924094 3.761205 2.470169 5.095216 2.865548 4.269547 0.000000 6.019012 6.861866 7.559834 1.478281 2.440854 6.422018 2.475007 8.582092 8.752826 9.814546 10.148251 11.071233 11.172165 7.156620 7.502460 5.031423 4.195572 2.806550 4.785811 2.410402 3.661717 1.530239 0.000000 6.548173 5.369796 6.578708 4.293853 2.795000 5.243510 1.486797 6.915371 7.220986 7.966247 8.546110 9.289279 9.253475 5.663707 6.278683 4.361450 2.959438 2.536358 5.175065 3.813174 4.981319 2.470476 3.848576 0.000000 6.885299 4.676485 6.920601 5.227768 3.688690 5.195127 2.482918 6.478242 7.045734 7.313024 8.403814 8.738076 8.894593 5.228489 6.360413 4.566870 3.220397 3.216471 5.583202 4.582342 5.616221 3.429298 4.695146 1.475998 0.000000 7.384448 4.399901 7.412475 6.181229 4.678521 5.461954 3.584271 6.347204 7.122603 6.952306 8.469181 8.437707 8.761376 5.161786 6.672970 5.069535 3.878290 4.121069 6.179670 5.458669 6.368419 4.462925 5.618428 2.707514 1.231646 0.000000 6.716192 3.355256 5.492600 9.563659 10.254095 4.246329 8.096777 2.143141 3.179473 1.109580 3.690081 2.202368 2.976802 3.063660 4.342172 5.516598 5.948169 7.327489 6.639611 8.190970 7.903787 9.423455 9.981810 7.744609 6.981070 6.520291 0.000000 6.114863 3.030698 5.630592 9.342788 10.448055 4.173520 8.282119 2.151028 3.336362 1.106526 3.991411 2.209572 3.526666 2.890872 4.423515 5.382415 6.042920 7.346200 6.253682 7.986934 7.520548 9.509692 9.823225 8.215938 7.456053 6.991420 1.764389 0.000000 5.183462 5.502982 3.390665 9.492994 11.453328 4.248298 9.113492 3.173183 2.141075 3.681765 1.109472 2.969904 2.201906 4.342531 3.073893 5.502940 6.660036 7.907776 5.891300 8.151644 7.255937 10.363897 10.492693 9.253169 9.166152 9.263348 4.478280 4.400252 0.000000 5.645426 5.624643 3.012960 9.340237 10.923946 4.175662 8.621678 3.338960 2.151468 3.996784 1.106481 3.528058 2.211206 4.422037 2.884965 5.389857 6.307135 7.573903 6.020354 8.009048 7.326515 9.933841 10.273433 8.547938 8.544863 8.720837 4.417341 4.977909 1.764172 0.000000 7.708838 5.348521 6.352073 11.366921 12.487284 5.777254 10.247831 3.443144 3.904888 2.187605 3.526883 1.105374 2.191569 4.816217 5.389080 7.175445 7.921029 9.311525 8.038462 9.967844 9.407617 11.568314 11.971429 10.021731 9.361576 8.948122 2.445469 2.624644 3.923222 4.371944 0.000000 6.383264 4.928213 5.394511 10.467721 12.063106 4.973561 9.768712 2.887137 3.110604 2.183591 2.804214 1.107991 2.181548 4.223545 4.492730 6.335616 7.325448 8.656858 6.945985 9.084725 8.328212 11.028349 11.220985 9.797339 9.293900 9.028559 3.091225 2.449574 2.775955 3.861673 1.778844 0.000000 7.385378 6.348343 5.350836 11.357061 12.798258 5.777811 10.481803 3.904348 3.443287 3.527563 2.187799 2.191496 1.105341 5.387468 4.816541 7.175833 8.084263 9.452490 7.879993 9.969830 9.268634 11.825052 12.183379 10.315958 9.987038 9.859748 3.928493 4.370028 2.448717 2.623125 2.495939 2.533624 0.000000 7.123266 5.364167 4.899609 10.511355 11.533157 4.965326 9.273770 3.106088 2.882680 2.805709 2.183780 2.181916 1.108145 4.478364 4.209815 6.343095 7.005434 8.400597 7.300923 9.123925 8.645830 10.655076 11.192657 8.926090 8.533543 8.376087 2.785247 3.863523 3.092324 2.455155 2.534168 3.092962 1.778994 0.000000 4.579847 2.967249 4.403563 4.635922 5.001573 2.676930 2.751392 4.300992 4.652126 5.439030 6.048285 6.730917 6.763142 3.039989 3.821224 2.157599 1.092131 2.181763 3.411052 3.442200 3.924656 4.125670 4.862144 2.644691 2.562479 3.082940 5.380635 5.721167 6.722770 6.209056 7.530952 7.177372 7.836702 6.575301 0.000000 2.653760 6.005785 5.041939 2.633976 6.130809 4.642023 4.626467 6.836157 6.602678 8.218615 7.783311 9.085667 9.076400 5.744362 5.257424 3.454169 3.925043 3.454118 2.176912 2.171775 1.092183 4.906503 4.007150 5.940171 6.631366 7.392945 8.786548 8.280237 7.756988 7.960688 10.135798 8.928021 9.907554 9.432505 5.016777 0.000000 6.112633 6.657281 7.929042 2.123108 2.961690 6.537557 2.971402 8.575681 8.884819 9.718604 10.327031 11.025180 11.278533 7.105013 7.730549 5.197994 4.429001 3.174463 4.946281 2.803641 3.893777 2.165741 1.109515 4.294386 4.823855 5.551526 9.909339 9.603019 10.642187 10.566588 11.893197 11.126581 12.302825 11.347023 5.069368 4.206859 0.000000 6.863133 7.957543 8.410336 2.071297 2.601316 7.435825 3.341168 9.634979 9.748284 10.890060 11.114354 12.126686 12.181302 8.226264 8.451253 6.029573 5.215339 3.807847 5.687429 3.301647 4.460276 2.151224 1.098504 4.591955 5.545000 6.505530 11.056196 10.913813 11.439586 11.189272 13.038967 12.269148 13.179192 12.195320 5.872970 4.619955 1.803687 0.000000 6.354248 5.354087 5.922496 4.657676 3.645373 4.882187 2.118758 6.525853 6.677383 7.628484 7.906699 8.849219 8.648409 5.422314 5.722516 4.137412 2.850044 2.747452 5.042075 4.018518 5.017024 3.245818 4.512278 1.106031 2.128097 3.251552 7.391519 8.020401 8.653264 7.794708 9.597327 9.405789 9.678810 8.268464 2.447372 6.003194 5.086811 5.232026 0.000000 7.518345 6.438704 7.564293 4.675247 2.261696 6.335388 2.080353 8.003592 8.293734 9.029916 9.591610 10.354717 10.291333 6.764806 7.334227 5.413947 4.021851 3.394766 6.129141 4.497519 5.774070 2.461778 3.982802 1.105351 2.120470 3.251939 8.760521 9.279718 10.312125 9.543768 11.064503 10.886325 11.346995 9.918742 3.747556 6.651213 4.504002 4.504631 1.793853 0.000000 7.940143 4.421288 7.968151 7.074350 5.617974 5.890472 4.594437 6.419768 7.353816 6.800049 8.665764 8.311734 8.782532 5.331389 7.104560 5.683459 4.639279 5.017262 6.829659 6.311192 7.123694 5.427105 6.499226 3.782571 2.306677 1.075119 6.286352 6.737146 9.473309 9.007674 8.710162 8.923250 9.870740 8.384459 3.808691 8.140485 6.304367 7.401713 4.283340 4.287435 0.000000 0.4128110 0.1123030 0.0958630 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= 277 277 277 278 278 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 17391 NPrTT= 90691 LenC2= 14289 LenP2D= 44685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.31D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 276 276 278 278 278 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1241.14841529261 -1240.87994300888 0.268472283728 -1241.51348709765 -0.633544088771 -1241.59338864299 -0.079901545341 -1241.62370812076 -0.030319477762 -1241.63141935559 -0.007711234831 -1241.63285602345 -0.001436667862 -1241.63292890877 -0.000072885318 -1241.63295050196 -0.000021593193 -1241.63295664619 -0.000006144234 -1241.63313697076 -0.000180324562 -1241.63315110963 -0.000014138875 -1241.63314854807 0.000002561559 -1241.63315144501 -0.000002896941 -1241.63315151024 -0.000000065228 -1241.63315151244 -0.000000002202 -1241.63315151270 -0.000000000259 -1241.63315151277 -0.000000000071 -1241.63315151283 -0.000000000060 -1241.63315151 19 1.237838248987e+03 -7.456636176374e+03 2.699968371152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274412 IEndB= 274412 NGot= 402653184 MDV= 402479803 LenX= 402479803 LenY= 402395262 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. -1.49225379e+00 7.51199908e-01 -8.67982553e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 9 8 8 8 8 7 7 6 6 6 6 6 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 -0.016166091 -0.032382953 -0.022585034 0.045443397 0.040186891 -0.015225154 0.005450692 -0.046354532 0.024550316 0.000217900 -0.025063712 0.008686098 0.030382946 0.028147418 0.013870005 0.057812854 -0.016047882 -0.001912940 0.000271467 -0.010433312 0.006355650 -0.013594480 0.018963414 -0.004708945 -0.021771351 -0.007989723 0.004131730 -0.002262217 0.003319849 -0.001349790 -0.003312446 -0.001170509 0.001803735 -0.001243504 -0.001964245 -0.000437248 -0.000318379 0.002523056 0.000426432 -0.042010333 0.003650414 0.001339523 -0.040131386 0.010894435 0.003702726 -0.019581015 0.012475059 0.003472576 0.005636229 0.004738074 0.004665761 -0.001830469 0.013112089 -0.000682506 0.032092158 0.012942350 0.005288409 -0.019235658 -0.016773388 -0.003281812 -0.001512654 -0.005574254 -0.000434896 -0.025702062 -0.018607011 -0.010911283 0.032057624 0.008200211 -0.007508599 0.004520582 0.008312525 0.003110907 0.008375334 -0.031120805 0.040715914 -0.012801811 0.036735202 -0.039669061 0.002018107 0.007573235 0.004048063 0.004540448 0.005700995 -0.003318889 -0.002282864 -0.007360374 -0.003969552 0.001006598 -0.007508064 0.003034219 -0.003874994 0.004863418 0.000388611 -0.000898297 -0.002509870 -0.006278446 -0.005862112 -0.001917626 -0.000018254 0.000961211 0.002485303 0.006288250 -0.001593920 0.004814901 -0.002453773 0.002922769 -0.003408447 -0.000941137 0.000360754 0.004405174 -0.009449628 0.002802398 -0.000415923 0.001455003 -0.006760132 -0.000307067 0.002108309 0.007841130 -0.001459252 0.000963577 -0.001968423 0.004324935 -0.005268867 0.057812854 0.015937371 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1241.67550091863 -1241.67553621986 -0.000035301230 -1241.67553543220 0.000000787665 -1241.67553639848 -0.000000966276 -1241.67553648649 -0.000000088015 -1241.67553651188 -0.000000025389 -1241.67553651440 -0.000000002523 -1241.67553651457 -0.000000000163 -1241.67553651459 -0.000000000024 -1241.67553651 9 1.235856995580e+03 -7.377690277516e+03 2.661769965630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274412 IEndB= 274412 NGot= 402653184 MDV= 402479803 LenX= 402479803 LenY= 402395262 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.286546 -18.819094 -18.779015 -18.777549 -18.765229 -14.076422 -14.065052 -10.033593 -10.031900 -10.028707 -10.007373 -9.994143 -9.982741 -9.980893 -9.979992 -9.974901 -9.945127 -9.944654 -9.937572 -9.932982 -9.930315 -9.922655 -9.921903 -9.921152 -9.913621 -9.913540 -1.117111 -1.004832 -0.994168 -0.977387 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0.215422 0.225557 0.231110 0.234147 0.236535 0.247648 0.249568 0.255128 0.256903 0.265450 0.267992 0.271702 0.282717 0.285356 0.286852 0.291808 0.297702 0.300830 0.309532 0.315199 0.319162 0.330142 0.334714 0.340309 0.343111 0.350551 0.355826 0.363698 0.366262 0.373398 0.375602 0.379930 0.384225 0.390737 0.393164 0.403786 0.412472 0.416026 0.424763 0.430166 0.431258 0.440257 0.443101 0.446494 0.454098 0.461304 0.465499 0.477565 0.491416 0.495069 0.501918 0.506881 0.509440 0.515074 0.520269 0.523614 0.542547 0.561616 0.566080 0.582561 0.588703 0.596812 0.603396 0.608178 0.620637 0.624903 0.651174 0.679460 0.684974 0.714272 0.720605 0.736107 0.748513 0.750419 0.776703 0.779727 0.791647 0.811266 0.827601 0.845952 0.850948 0.856205 0.862705 0.870882 0.873526 0.879091 0.888781 0.905197 0.926398 0.931085 0.940912 0.944844 0.953744 0.958629 0.964604 0.969720 0.981484 0.986831 0.997848 1.004939 1.028670 1.047613 1.073431 1.077653 1.086494 1.089910 1.092806 1.110200 1.118271 1.130936 1.136513 1.144415 1.162837 1.180871 1.201305 1.239450 1.251269 1.256624 1.264672 1.329091 1.344029 1.386342 1.418104 1.441578 1.472812 1.530116 1.653179 1.671425 1.735406 1.758759 1.958597 22.239628 22.350106 22.364435 22.395570 22.501749 22.519970 22.534692 22.555610 22.569639 22.575502 22.588265 22.594124 22.631505 22.650394 22.663744 22.685026 22.742419 22.762903 22.766339 31.491297 31.535374 41.519718 41.525055 41.541234 41.548565 52.988435 37.167471 29.116178 29.116739 29.116663 29.117390 22.045114 22.043736 15.955517 15.955483 15.956746 15.956076 15.955053 15.956703 15.957835 15.954881 15.955188 15.951445 15.952858 15.952862 15.952944 15.952468 15.956923 15.956886 15.955935 15.959133 15.957957 3.661775 2.388939 2.410124 2.673581 2.534418 2.140379 2.191209 1.602276 1.565973 1.574448 1.609956 1.847132 1.702080 1.488770 1.802164 1.687631 1.940193 1.732195 1.828257 1.539355 1.524115 1.570593 1.679395 1.589568 1.397452 1.786302 1.491932 1.705624 1.453829 1.458770 1.261499 1.277699 1.703852 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57.399879 57.439841 57.399438 57.387513 80.071937 80.073506 105.843830 105.843592 105.841666 105.841610 135.433530 1.235856995580D+03 PT8606.900S 2017-06-20T01:06:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 F O O O O N N C C C C C 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 -0.139103 -0.161709 -0.138929 -0.201337 -0.206568 -0.302781 -0.196234 0.091251 0.093774 -0.489022 -0.488918 -0.425330 -0.425790 0.034289 0.049467 0.353245 -0.466934 0.390337 0.222358 0.188737 -0.508498 0.152785 -0.448385 -0.567568 0.286015 -0.486756 0.237463 0.252292 0.240614 0.253147 0.221598 0.215850 0.222461 0.214344 0.307721 0.284469 0.240703 0.265682 0.262741 0.290373 0.282143 0.00000 -14.07642 -14.06505 -10.03359 -10.03190 -10.02871 -10.00737 -9.99414 -9.98274 -9.98089 -9.97999 -9.97490 -9.94513 -9.94465 -9.93757 -9.93298 -9.93032 -9.92266 -9.92190 -9.92115 -9.91362 -9.91354 -1.11711 -1.00483 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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-0.000018415 -0.000017569 -0.000004775 0.000004948 -0.000008856 0.000000183 0.000003056 -0.000003066 0.000001450 -0.000000079 -0.000018121 0.000011398 -0.000002297 -0.000022716 -0.000007944 0.000001165 0.000001509 -0.000000342 -0.000011363 339.21270319999974 AuxInfo=1/0/N:26,25,12,13,10,11,24,21,17,23,8,9,19,16,18,20,22,14,15,1,7,6,5,2,3,4/E:(3,4)(5,6)(11,12)(18,19)(24,25)/CRV:1.2,2.2,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:41FO1O1OO1NNC3C3CCCCC3C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s2s6s8;s3s6s9;s6;s16;s7s17;s1s16;s4s18;s19s20;s5s7;s4s22;s7;s24;s25;s10;s10;s11;s11;s12;s12;s13;s13;s17;s21;s23;s23;s24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000092425 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H15FN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.21270319999974 0 1 AuxInfo=1/0/N:26,25,12,13,10,11,24,21,17,23,8,9,19,16,18,20,22,14,15,1,7,6,5,2,3,4/E:(3,4)(5,6)(11,12)(18,19)(24,25)/CRV:1.2,2.2,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:41FO1O1OO1NNC3C3CCCCC3C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s2s6s8;s3s6s9;s6;s16;s7s17;s1s16;s4s18;s19s20;s5s7;s4s22;s7;s24;s25;s10;s10;s11;s11;s12;s12;s13;s13;s17;s21;s23;s23;s24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24246.inp" -scrdir="/scratch/" chk=000092425-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 000092425 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 19 16 16 16 16 14 14 12 12 12 12 12 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 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 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 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| 0.000109 0.000041 0.070440 0.023921 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.533847e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2238.3878001522 290 684 290 92 92 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 41 41 41 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 0 339.21270319999974 AuxInfo=1/0/N:26,25,12,13,10,11,24,21,17,23,8,9,19,16,18,20,22,14,15,1,7,6,5,2,3,4/E:(3,4)(5,6)(11,12)(18,19)(24,25)/CRV:1.2,2.2,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:41FO1O1OO1NNC3C3CCCCC3C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s2s6s8;s3s6s9;s6;s16;s7s17;s1s16;s4s18;s19s20;s5s7;s4s22;s7;s24;s25;s10;s10;s11;s11;s12;s12;s13;s13;s17;s21;s23;s23;s24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.546944 0.000000 3.054627 4.713886 0.000000 4.818538 6.534736 6.480940 0.000000 7.712967 7.438349 8.531935 3.636058 0.000000 2.823078 2.393579 2.391964 5.654246 7.295251 0.000000 5.640069 5.314355 6.267867 2.831475 2.343337 4.959387 0.000000 4.621841 2.483895 3.550874 7.934425 9.237996 2.347235 6.941127 0.000000 4.243786 3.552659 2.484538 7.922640 9.514486 2.348403 7.174273 1.367072 0.000000 5.981591 3.171919 4.961067 9.270749 10.350083 3.803794 8.120030 1.501758 2.544213 0.000000 5.323061 4.961189 3.176545 9.249019 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1.411291 0.000000 1.401917 4.070929 3.270387 3.684647 6.338433 2.466240 4.238402 4.686267 4.498070 6.098660 5.775486 6.997858 6.990472 3.625597 3.192637 1.412728 2.427221 2.809533 0.000000 3.687417 5.230717 5.218283 1.404319 4.120868 4.250795 2.456588 6.532643 6.530854 7.881174 7.878721 8.995910 9.005356 5.214233 5.209934 2.825419 2.443126 1.425754 2.411612 0.000000 2.409814 5.089363 4.450485 2.408778 5.525498 3.761410 3.753244 6.028414 5.878067 7.420055 7.147473 8.379586 8.375618 4.855847 4.529997 2.463603 2.832873 2.464685 1.400849 1.405153 0.000000 6.460945 6.500436 7.438510 2.519970 1.263393 6.203603 1.399232 8.242823 8.474831 9.418544 9.867555 10.730520 10.780812 6.836764 7.304711 4.924095 3.761205 2.470170 5.095217 2.865547 4.269548 0.000000 6.019012 6.861866 7.559834 1.478281 2.440854 6.422019 2.475007 8.582092 8.752827 9.814546 10.148251 11.071234 11.172165 7.156620 7.502460 5.031424 4.195572 2.806551 4.785812 2.410402 3.661717 1.530239 0.000000 6.548173 5.369797 6.578707 4.293853 2.795000 5.243511 1.486798 6.915372 7.220986 7.966247 8.546111 9.289279 9.253475 5.663706 6.278682 4.361450 2.959438 2.536359 5.175066 3.813174 4.981319 2.470477 3.848576 0.000000 6.885299 4.676485 6.920601 5.227768 3.688690 5.195128 2.482918 6.478242 7.045734 7.313024 8.403814 8.738077 8.894593 5.228488 6.360412 4.566870 3.220397 3.216471 5.583202 4.582342 5.616222 3.429298 4.695146 1.475998 0.000000 7.384448 4.399900 7.412475 6.181229 4.678521 5.461954 3.584271 6.347204 7.122602 6.952306 8.469181 8.437707 8.761376 5.161785 6.672969 5.069535 3.878290 4.121070 6.179670 5.458668 6.368419 4.462926 5.618428 2.707515 1.231646 0.000000 6.716192 3.355256 5.492600 9.563659 10.254095 4.246329 8.096778 2.143141 3.179473 1.109581 3.690081 2.202368 2.976802 3.063661 4.342173 5.516598 5.948170 7.327490 6.639611 8.190970 7.903787 9.423456 9.981810 7.744610 6.981071 6.520291 0.000000 6.114863 3.030698 5.630592 9.342788 10.448055 4.173520 8.282120 2.151028 3.336362 1.106527 3.991412 2.209572 3.526666 2.890872 4.423516 5.382415 6.042920 7.346201 6.253683 7.986934 7.520548 9.509693 9.823226 8.215938 7.456053 6.991419 1.764389 0.000000 5.183462 5.502982 3.390665 9.492994 11.453327 4.248298 9.113492 3.173184 2.141075 3.681765 1.109473 2.969904 2.201907 4.342531 3.073893 5.502939 6.660037 7.907775 5.891300 8.151643 7.255937 10.363897 10.492693 9.253169 9.166152 9.263348 4.478280 4.400252 0.000000 5.645426 5.624644 3.012961 9.340237 10.923946 4.175661 8.621679 3.338961 2.151468 3.996784 1.106481 3.528058 2.211207 4.422037 2.884965 5.389856 6.307136 7.573903 6.020354 8.009048 7.326514 9.933842 10.273433 8.547938 8.544863 8.720837 4.417341 4.977909 1.764172 0.000000 7.708838 5.348521 6.352072 11.366921 12.487283 5.777254 10.247831 3.443144 3.904888 2.187605 3.526883 1.105374 2.191569 4.816217 5.389080 7.175445 7.921029 9.311525 8.038462 9.967844 9.407617 11.568314 11.971429 10.021730 9.361576 8.948121 2.445468 2.624644 3.923222 4.371944 0.000000 6.383264 4.928213 5.394511 10.467720 12.063106 4.973561 9.768713 2.887137 3.110604 2.183591 2.804213 1.107990 2.181548 4.223546 4.492730 6.335616 7.325448 8.656858 6.945986 9.084725 8.328212 11.028349 11.220985 9.797339 9.293901 9.028559 3.091225 2.449574 2.775955 3.861673 1.778844 0.000000 7.385377 6.348342 5.350836 11.357060 12.798258 5.777810 10.481802 3.904347 3.443287 3.527563 2.187798 2.191495 1.105341 5.387468 4.816541 7.175833 8.084263 9.452490 7.879993 9.969829 9.268633 11.825052 12.183379 10.315957 9.987037 9.859747 3.928492 4.370027 2.448718 2.623126 2.495939 2.533623 0.000000 7.123266 5.364167 4.899609 10.511355 11.533158 4.965326 9.273771 3.106089 2.882679 2.805709 2.183779 2.181916 1.108144 4.478364 4.209815 6.343095 7.005434 8.400597 7.300924 9.123925 8.645830 10.655077 11.192658 8.926090 8.533544 8.376087 2.785248 3.863523 3.092324 2.455155 2.534168 3.092962 1.778993 0.000000 4.579846 2.967249 4.403563 4.635922 5.001573 2.676930 2.751392 4.300992 4.652126 5.439029 6.048286 6.730917 6.763141 3.039988 3.821223 2.157598 1.092131 2.181763 3.411052 3.442199 3.924655 4.125671 4.862144 2.644691 2.562479 3.082940 5.380635 5.721167 6.722770 6.209056 7.530951 7.177372 7.836701 6.575301 0.000000 2.653760 6.005785 5.041939 2.633975 6.130809 4.642023 4.626466 6.836157 6.602679 8.218615 7.783312 9.085667 9.076401 5.744361 5.257425 3.454169 3.925043 3.454117 2.176912 2.171775 1.092183 4.906503 4.007150 5.940171 6.631365 7.392945 8.786548 8.280238 7.756989 7.960688 10.135798 8.928021 9.907554 9.432505 5.016777 0.000000 6.112632 6.657281 7.929041 2.123108 2.961690 6.537557 2.971401 8.575680 8.884819 9.718604 10.327031 11.025180 11.278533 7.105012 7.730549 5.197993 4.429001 3.174463 4.946281 2.803641 3.893777 2.165740 1.109515 4.294386 4.823855 5.551526 9.909339 9.603019 10.642186 10.566588 11.893196 11.126581 12.302824 11.347023 5.069367 4.206858 0.000000 6.863133 7.957544 8.410336 2.071297 2.601317 7.435826 3.341168 9.634980 9.748285 10.890060 11.114354 12.126687 12.181302 8.226264 8.451253 6.029573 5.215339 3.807847 5.687429 3.301648 4.460277 2.151224 1.098504 4.591956 5.545001 6.505530 11.056197 10.913813 11.439586 11.189273 13.038967 12.269148 13.179192 12.195320 5.872970 4.619954 1.803688 0.000000 6.354248 5.354087 5.922495 4.657676 3.645372 4.882187 2.118758 6.525853 6.677383 7.628484 7.906699 8.849219 8.648409 5.422313 5.722515 4.137412 2.850044 2.747452 5.042075 4.018517 5.017023 3.245819 4.512279 1.106031 2.128097 3.251552 7.391520 8.020401 8.653263 7.794707 9.597327 9.405788 9.678810 8.268464 2.447372 6.003193 5.086811 5.232026 0.000000 7.518345 6.438704 7.564292 4.675247 2.261696 6.335388 2.080352 8.003592 8.293734 9.029915 9.591609 10.354717 10.291332 6.764805 7.334227 5.413947 4.021851 3.394766 6.129141 4.497518 5.774069 2.461778 3.982802 1.105350 2.120470 3.251940 8.760521 9.279717 10.312125 9.543768 11.064503 10.886325 11.346994 9.918742 3.747556 6.651212 4.504001 4.504631 1.793853 0.000000 7.940142 4.421288 7.968150 7.074349 5.617974 5.890472 4.594437 6.419768 7.353816 6.800049 8.665764 8.311734 8.782532 5.331389 7.104560 5.683459 4.639279 5.017263 6.829659 6.311192 7.123694 5.427105 6.499226 3.782571 2.306677 1.075118 6.286352 6.737146 9.473309 9.007675 8.710162 8.923250 9.870739 8.384460 3.808690 8.140485 6.304367 7.401713 4.283340 4.287435 0.000000 C19H15FN2O4 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 0 339.21270319999974 AuxInfo=1/0/N:26,25,12,13,10,11,24,21,17,23,8,9,19,16,18,20,22,14,15,1,7,6,5,2,3,4/E:(3,4)(5,6)(11,12)(18,19)(24,25)/CRV:1.2,2.2,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:41FO1O1OO1NNC3C3CCCCC3C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s2s6s8;s3s6s9;s6;s16;s7s17;s1s16;s4s18;s19s20;s5s7;s4s22;s7;s24;s25;s10;s10;s11;s11;s12;s12;s13;s13;s17;s21;s23;s23;s24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4128111 0.1123030 0.0958630 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= 17391 NPrTT= 90691 LenC2= 14289 LenP2D= 44685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.31D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 279 279 279 279 279 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1241.20310753206 -1241.30364073326 -0.100533201196 -1241.49324246311 -0.189601729850 -1238.34473429798 3.148508165122 -1241.13922506685 -2.794490768865 -1241.59422993882 -0.455004871973 -1241.51385826376 0.080371675059 -1241.66717248525 -0.153314221483 -1241.67480809222 -0.007635606969 -1241.67529903458 -0.000490942366 -1241.67540440948 -0.000105374900 -1241.67541817788 -0.000013768401 -1241.67542086795 -0.000002690063 -1241.67555295457 -0.000132086628 -1241.67556263907 -0.000009684495 -1241.67556130381 0.000001335260 -1241.67556277264 -0.000001468835 -1241.67556279558 -0.000000022940 -1241.67556279590 -0.000000000319 -1241.67556279621 -0.000000000306 -1241.67556279607 0.000000000136 -1241.67556279623 -0.000000000159 -1241.67556280 22 1.235857018897e+03 -7.377690413062e+03 2.661770031216e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274888 IEndB= 274888 NGot= 402653184 MDV= 402479327 LenX= 402479327 LenY= 402394786 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652480 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= 700000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 5.78D+02 1.23D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 2.90D+02 3.03D+00. 123 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 1.14D+00 8.15D-02. 123 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 1.53D-03 2.39D-03. 104 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 3.46D-07 4.20D-05. 19 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 2.70D-11 6.83D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 1.06D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 618 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.334 -2.132 223.581 -2.167 -17.725 153.227 528.730 24.003 491.569 -1.837 -98.425 329.510 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7135.900S 2017-06-20T01:35:57.000+02:00 -24.28654 -18.81910 -18.77902 -18.77755 -18.76523 -14.07643 -14.06505 -10.03359 -10.03190 -10.02871 -10.00737 -9.99414 -9.98274 -9.98090 -9.97999 -9.97490 -9.94512 -9.94464 -9.93757 -9.93298 -9.93033 -9.92265 -9.92191 -9.92116 -9.91362 -9.91354 -1.11711 -1.00483 -0.99417 -0.97739 -0.97611 -0.90027 -0.89627 -0.81575 -0.79061 -0.73910 -0.73760 -0.71027 -0.70420 -0.70289 -0.67853 -0.65046 -0.61700 -0.61270 -0.60063 -0.58790 -0.55873 -0.55483 -0.52812 -0.51624 -0.50294 -0.49781 -0.48722 -0.47606 -0.46573 -0.45922 -0.44396 -0.44030 -0.43346 -0.42632 -0.42253 -0.41234 -0.40991 -0.40573 -0.40372 -0.39920 -0.38946 -0.38633 -0.38327 -0.37742 -0.37595 -0.36990 -0.36601 -0.36201 -0.35828 -0.35395 -0.33093 -0.31656 -0.30858 -0.30466 -0.30368 -0.30133 -0.28674 -0.26423 -0.26164 -0.25390 -0.25085 -0.24937 -0.23390 -0.22956 -0.22551 -0.20387 -0.13252 -0.07459 -0.06423 -0.03499 -0.01890 -0.00670 -0.00376 0.01625 0.02002 0.04073 0.07330 0.07470 0.07696 0.08044 0.08919 0.09561 0.09870 0.10055 0.10650 0.11097 0.12243 0.12842 0.13026 0.13455 0.14312 0.14710 0.15013 0.15216 0.15639 0.16191 0.16808 0.17210 0.17314 0.17805 0.18059 0.18456 0.18909 0.19658 0.20125 0.20594 0.21015 0.21540 0.22555 0.23111 0.23415 0.23653 0.24765 0.24957 0.25513 0.25692 0.26545 0.26800 0.27171 0.28274 0.28535 0.28686 0.29181 0.29772 0.30084 0.30955 0.31521 0.31918 0.33015 0.33469 0.34030 0.34310 0.35057 0.35583 0.36370 0.36628 0.37342 0.37559 0.37992 0.38421 0.39076 0.39319 0.40380 0.41252 0.41605 0.42477 0.43018 0.43127 0.44028 0.44311 0.44649 0.45410 0.46130 0.46544 0.47756 0.49142 0.49508 0.50192 0.50689 0.50941 0.51508 0.52026 0.52361 0.54252 0.56161 0.56607 0.58256 0.58870 0.59680 0.60338 0.60817 0.62062 0.62493 0.65117 0.67946 0.68498 0.71426 0.72063 0.73610 0.74852 0.75041 0.77668 0.77973 0.79164 0.81126 0.82760 0.84595 0.85094 0.85621 0.86273 0.87089 0.87353 0.87907 0.88878 0.90519 0.92639 0.93108 0.94092 0.94484 0.95374 0.95863 0.96461 0.96973 0.98149 0.98684 0.99784 1.00495 1.02867 1.04762 1.07345 1.07766 1.08648 1.08995 1.09282 1.11020 1.11826 1.13094 1.13653 1.14444 1.16282 1.18088 1.20133 1.23945 1.25127 1.25662 1.26467 1.32908 1.34402 1.38636 1.41810 1.44158 1.47282 1.53010 1.65318 1.67142 1.73540 1.75876 1.95860 22.23963 22.35011 22.36443 22.39557 22.50175 22.51997 22.53469 22.55561 22.56964 22.57551 22.58826 22.59412 22.63151 22.65039 22.66374 22.68503 22.74241 22.76292 22.76634 31.49129 31.53537 41.51972 41.52505 41.54123 41.54856 52.98844 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 F O O O O N N C C C C C 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 -0.175595 -0.174903 -0.165046 -0.239581 -0.240723 -0.379561 -0.216751 0.148097 0.145922 -0.494421 -0.496456 -0.416071 -0.415844 0.052782 0.066895 0.357903 -0.443427 0.389084 0.234691 0.188894 -0.504836 0.183987 -0.417191 -0.520354 0.251440 -0.476042 0.235804 0.250558 0.239453 0.250594 0.218067 0.214693 0.218996 0.212141 0.281868 0.283759 0.245068 0.268646 0.264259 0.289040 0.284160 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 23 24 25 26 F O O O O N N C C C C C C C C C C C C C C C C C C C -0.175595 -0.174903 -0.165046 -0.239581 -0.240723 -0.379561 -0.216751 0.148097 0.145922 -0.008059 -0.006409 0.016688 0.015293 0.052782 0.066895 0.357903 -0.161559 0.389084 0.234691 0.188894 -0.221077 0.183987 0.096523 0.032945 0.251440 -0.191882 0.00000 -1.67216410e+00 7.93871777e-01 -8.56393181e-02 3.18334097e+02 -2.13232310e+00 2.23581363e+02 -2.16728069e+00 -1.77245312e+01 1.53226974e+02 -0.0003 -0.0001 0.0006 2.1313 3.4932 7.8916 22.2916 30.5298 33.5830 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 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|A|A|A|A|A|A 22.2271 30.5203 33.5753 55.0330 65.7207 81.1192 98.5348 114.4084 116.9402 126.3066 149.1781 177.3390 195.1739 224.3855 229.9188 244.6793 260.3116 274.8998 289.8001 312.2598 322.5447 323.3801 345.6950 351.4405 376.8328 429.5620 438.1976 453.2158 462.2296 480.8687 490.9640 540.3121 544.8748 563.2452 569.0976 588.2377 623.7551 641.1418 645.5758 664.2668 679.1250 706.6918 712.6295 716.0874 735.3059 745.7252 755.3157 785.0434 819.0203 852.6286 855.5869 863.3036 874.3028 878.6783 897.1165 926.8366 948.6454 955.8338 992.9749 1006.7608 1038.4594 1043.5973 1071.6246 1077.4159 1079.7093 1092.7747 1124.4051 1126.1793 1162.4621 1190.0702 1208.0798 1210.3822 1230.1870 1230.6014 1247.5466 1258.3040 1267.1836 1283.2324 1330.0530 1330.9856 1338.2969 1352.1052 1352.9829 1357.5414 1377.0344 1386.0606 1392.7548 1440.4094 1447.1411 1450.5648 1452.6580 1452.9191 1470.2392 1473.1660 1509.1403 1594.5201 1610.2645 1626.8275 1634.2008 1669.8625 1678.2125 2148.5679 2973.6830 2974.9600 2979.6032 2987.0734 2990.4724 2997.8843 3031.8323 3033.6253 3054.1917 3056.3959 3060.6028 3134.1133 3180.3140 3192.7716 3425.1065 5.9392 5.9222 5.9713 5.0060 5.9006 11.3339 3.2460 4.1464 4.0503 6.9758 3.9452 8.1674 6.0732 6.8788 4.2748 4.3174 4.9090 1.9676 5.9466 5.4694 5.4327 5.1379 3.3254 6.1732 9.0423 3.7175 5.7432 3.1998 3.2720 4.7372 6.8110 3.8572 4.1681 7.4559 6.4990 4.7073 7.6550 1.2336 7.1352 7.7628 1.2801 3.7506 6.6966 4.6589 4.8186 4.3070 5.2954 5.3070 1.7346 2.3984 1.8322 2.3166 1.6349 2.7345 1.5553 5.1310 4.9189 2.5696 2.5708 2.6099 6.5099 5.1110 4.0526 3.8603 2.0060 2.1023 1.1600 2.0132 1.5288 3.6914 1.1951 2.1205 1.5758 1.3452 1.4205 1.6802 1.2765 4.2270 1.7319 1.4071 1.4800 1.5975 1.6235 2.2230 4.3520 3.1827 8.5781 2.8388 1.1099 1.1261 1.1036 1.3377 1.0909 1.0884 4.1552 10.5285 9.6111 12.8301 8.1313 8.6032 12.2482 5.9716 1.0652 1.0651 1.0685 1.0662 1.0610 1.0592 1.0932 1.0942 1.0980 1.1011 1.1039 1.0956 1.0927 1.0933 1.1608 0.0017 0.0033 0.0040 0.0089 0.0150 0.0439 0.0186 0.0320 0.0326 0.0656 0.0517 0.1513 0.1363 0.2041 0.1331 0.1523 0.1960 0.0876 0.2943 0.3142 0.3330 0.3166 0.2341 0.4492 0.7565 0.4042 0.6497 0.3872 0.4119 0.6454 0.9673 0.6635 0.7291 1.3936 1.2401 0.9597 1.7548 0.2988 1.7521 2.0182 0.3479 1.1036 2.0037 1.4076 1.5350 1.4112 1.7800 1.9270 0.6856 1.0273 0.7902 1.0172 0.7363 1.2439 0.7375 2.5969 2.6081 1.3832 1.4935 1.5586 4.1362 3.2796 2.7420 2.6402 1.3778 1.4791 0.8641 1.5044 1.2172 3.0803 1.0276 1.8303 1.4050 1.2003 1.3026 1.5674 1.2077 4.1011 1.8051 1.4687 1.5618 1.7207 1.7510 2.4138 4.8622 3.6026 9.8037 3.4702 1.3695 1.3960 1.3721 1.6638 1.3893 1.3916 5.5757 15.7716 14.6831 20.0061 12.7945 14.1342 20.3244 16.2419 5.5496 5.5538 5.5889 5.6052 5.5906 5.6087 5.9203 5.9331 6.0348 6.0603 6.0924 6.3404 6.5116 6.5663 8.0235 0.2149 0.8164 0.3158 0.1107 1.2383 2.6153 0.7797 0.2073 2.1649 4.3928 10.0767 0.5866 2.3716 1.1822 0.0791 2.7233 2.1723 2.1551 1.4623 5.0311 17.0962 4.8021 5.2876 1.4661 1.1231 1.0267 1.9421 2.8606 7.1285 2.8691 5.5086 3.1331 14.7765 11.5212 36.5496 3.1494 6.1668 75.8172 7.6866 12.1093 58.1300 15.3421 8.1798 7.8632 4.6112 6.9983 5.7807 9.6962 3.2504 1.0584 2.8740 38.9879 14.3930 32.6279 2.5204 11.8816 2.5914 9.9199 5.2996 37.0153 26.0459 65.5553 12.3690 0.5366 1.8364 31.2114 3.1175 66.5687 5.9674 30.7416 8.8822 6.7321 6.1209 5.2487 59.9142 235.4845 6.8864 21.0033 95.8014 17.8413 3.6802 47.5688 5.2686 287.8695 52.3426 3.8512 13.3417 18.8507 2.3749 36.4624 27.6977 55.9564 11.2783 9.5635 397.6119 134.1531 250.4357 404.3680 83.9608 32.7400 4.0360 0.6132 10.3708 7.6187 41.1611 30.3203 31.3135 17.4515 24.1953 3.5037 58.3414 5.6993 45.6510 3.4180 0.6497 0.7472 59.9816 9 8 8 8 8 7 7 6 6 6 6 6 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 0.04 -0.05 0.02 0.08 0.13 0.19 -0.07 -0.17 -0.16 0.02 0.00 0.09 -0.02 0.06 -0.03 0.00 -0.04 0.00 -0.02 0.02 -0.02 0.03 0.05 0.06 -0.01 -0.04 -0.05 0.07 0.14 0.13 -0.03 -0.07 -0.11 0.05 0.15 0.06 0.01 0.00 0.00 0.04 0.06 0.10 -0.03 -0.10 -0.08 0.00 -0.04 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.01 0.02 -0.04 0.03 0.01 -0.01 0.05 0.02 -0.03 0.06 -0.01 0.03 0.00 0.01 -0.01 0.06 -0.04 0.06 -0.09 -0.07 -0.01 -0.16 -0.10 -0.07 -0.21 0.10 0.10 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