Gaussian 09 GINC-KIMIK2123 CBGUSER 000052714 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 366.65700959999975 0 1 AuxInfo=1/0/N:11,17,14,18,22,23,24,25,12,15,9,13,8,10,21,16,26,20,19,1,2,3,4,7,6,5/E:(5,6)(7,8)(21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,17.3,18.3,25.1/rA:45ClFFFOO1NCCC3CCC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s8;s7;s10;s10;s5s12;s13;s14;s16s17;s2s3s4s16;s5s6;s20;s21;s21;s22;s23;s1s24s25;s8;s9;s9;s7;s11;s11;s11;s12;s12;s13;s14;s15;s15;s17;s18;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2691.inp" -scrdir="/scratch/" chk=000052714.chk nprocshared=8 mem=31GB #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 000052714 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 35 19 19 19 16 16 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 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 0 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 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 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 R45 R46 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 20 21 21 22 22 23 23 24 24 25 25 26 19 19 19 15 20 20 8 12 30 9 11 27 10 28 29 13 14 31 32 33 15 34 35 16 36 17 37 38 39 18 19 18 40 41 21 22 23 24 42 25 43 26 44 26 45 1.7206 1.3661 1.366 1.3649 1.4215 1.3617 1.2212 1.4659 1.4534 1.0197 1.5396 1.5287 1.0982 1.51 1.0984 1.0992 1.3855 1.3856 1.0966 1.0961 1.0944 1.5204 1.0966 1.0933 1.3948 1.0869 1.3948 1.0862 1.0964 1.0971 1.3949 1.4912 1.3949 1.0862 1.0865 1.4848 1.3799 1.38 1.3948 1.0858 1.3949 1.0855 1.3949 1.0871 1.3948 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 8 8 12 7 7 7 9 9 11 8 8 8 10 10 28 9 9 13 8 8 8 31 31 32 7 7 7 15 15 34 10 10 16 10 10 17 5 5 5 12 12 38 13 13 18 14 14 18 16 16 17 2 2 2 3 3 4 5 5 6 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 1 1 24 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 20 12 30 30 9 11 27 11 27 27 10 28 29 28 29 29 13 14 14 31 32 33 32 33 33 15 34 35 34 35 35 16 36 36 17 37 37 12 38 39 38 39 39 18 19 19 18 40 40 17 41 41 3 4 16 4 16 16 6 21 21 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 24 25 25 116.057 110.616 110.0477 109.8982 109.5214 108.3344 109.5833 112.528 107.8749 108.9701 113.6062 109.4166 110.1904 109.056 109.1815 105.0311 119.3476 119.3103 121.3421 109.8071 112.2206 112.7217 106.9077 105.8217 109.0065 110.668 109.4805 113.0368 108.7116 106.1401 108.6691 119.3307 120.8489 119.8194 119.3317 121.1995 119.4687 108.7505 109.4275 109.7591 109.4885 110.5015 108.8986 119.9984 120.0208 119.9808 119.995 119.9958 120.0091 120.002 121.0811 118.9169 105.0919 105.5447 113.6343 105.548 113.6037 112.6387 125.9691 110.7643 123.2665 118.924 118.8892 122.1868 118.9021 122.0439 119.0541 118.9059 123.5403 117.5536 120.0074 119.203 120.7897 120.0027 119.1964 120.8008 120.0098 119.9951 119.9951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 15 15 12 12 12 30 30 30 8 8 8 30 30 30 7 7 7 11 11 11 27 27 27 7 7 7 9 9 9 27 27 27 8 8 28 28 29 29 9 9 14 14 9 9 13 13 7 7 7 34 34 34 35 35 35 10 10 36 36 10 10 37 37 13 13 19 19 13 13 13 18 18 18 14 14 40 40 5 5 6 6 20 20 23 23 20 20 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 45 5 5 5 5 5 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 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 15 15 15 20 20 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 12 38 39 6 21 9 11 27 9 11 27 15 34 35 15 34 35 10 28 29 10 28 29 10 28 29 31 32 33 31 32 33 31 32 33 13 14 13 14 13 14 16 36 16 36 17 37 17 37 5 38 39 5 38 39 5 38 39 18 19 18 19 18 40 18 40 17 41 17 41 2 3 4 2 3 4 16 41 16 41 22 23 22 23 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 1 25 1 25 1 24 1 24 179.998 60.4394 -59.0084 0.0039 -179.938 176.4766 -60.4488 58.3265 -61.8976 61.177 179.9523 179.9131 -60.2766 61.0142 58.1992 178.0095 -60.6997 -58.3246 179.5458 64.5466 -178.8803 58.9901 -56.0092 60.8845 -61.2451 -176.2444 -166.7338 -47.9799 75.5565 -45.4977 73.2561 -163.2074 74.1035 -167.1427 -43.6062 89.9957 -89.998 -147.6752 32.3311 -33.4282 146.5781 179.9856 0.3509 -0.0208 -179.6555 -179.9958 0.154 0.0106 -179.8396 59.2588 178.7794 -61.2777 -61.0119 58.5087 178.4517 -177.7461 -58.2255 61.7175 0.0194 -179.9997 179.6579 -0.3611 0.001 -179.9467 179.8538 -0.0938 -0.0081 179.9409 -179.9891 -0.0401 -179.9827 -59.892 60.0536 -0.0018 120.0889 -119.9655 -0.0021 -179.9522 179.9455 -0.0046 179.9453 -0.0356 0.0015 -179.9794 -179.9767 0.0226 0.0035 -179.9972 179.9795 -0.1689 -0.0008 179.8508 -0.0036 179.9994 179.9971 0.0001 -0.0018 179.8692 -179.8623 0.0087 -179.9799 0.001 0.017 179.998 179.9827 0.0017 0.1138 -179.8672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 270 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 45 45 45 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= 19701 NPrTT= 100283 LenC2= 16633 LenP2D= 50843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.72D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 58 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00125 0.00232 0.00255 0.00407 0.00492 0.00701 0.00804 0.00948 0.01533 0.01608 0.01736 0.01922 0.02047 0.02097 0.02144 0.02154 0.02161 0.02169 0.02184 0.02207 0.02213 0.02224 0.02272 0.02280 0.02351 0.02421 0.02503 0.03600 0.04066 0.04415 0.04675 0.05019 0.05419 0.05485 0.05501 0.05610 0.05680 0.05888 0.06194 0.08020 0.09024 0.09359 0.10288 0.11004 0.11351 0.12410 0.12682 0.13182 0.13850 0.14463 0.14878 0.15633 0.15785 0.15915 0.15955 0.15984 0.15997 0.16005 0.16042 0.16105 0.16758 0.17566 0.18320 0.19936 0.21566 0.21661 0.22035 0.22603 0.23060 0.23207 0.23450 0.23667 0.23932 0.24506 0.24917 0.25012 0.25356 0.26051 0.26477 0.27109 0.28025 0.29108 0.29785 0.29978 0.31647 0.32039 0.33567 0.33800 0.33858 0.33958 0.33997 0.34050 0.34094 0.34160 0.34211 0.34356 0.34401 0.35003 0.35147 0.35177 0.35217 0.35258 0.35279 0.35317 0.35458 0.35948 0.36465 0.39514 0.41866 0.42241 0.42606 0.42794 0.43245 0.44477 0.44686 0.46178 0.46489 0.46630 0.46965 0.47571 0.48225 0.48476 0.49806 0.50811 0.52405 0.52720 0.71030 0.92154 RFO step: Lambda=-4.67667891D-08. 1 2 0.00088055 0.00000028 0.00000014 0.00000002 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 R45 R46 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 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 3.44374 2.67480 2.68077 2.70159 2.80637 2.64107 2.37526 2.79568 2.78522 1.94597 2.94929 2.93651 2.09534 2.86964 2.09043 2.09598 2.67532 2.68094 2.09057 2.09274 2.08881 2.89103 2.09014 2.11265 2.67002 2.06602 2.67180 2.07340 2.09133 2.08888 2.67317 2.83554 2.66474 2.06930 2.06805 2.81582 2.68029 2.68058 2.66267 2.06847 2.66402 2.06547 2.66357 2.06618 2.66285 2.06655 2.02418 2.05301 1.95464 1.96432 1.91013 1.98914 1.85906 1.92647 1.88164 1.89326 1.98359 1.88521 1.88390 1.91505 1.92894 1.86267 2.11182 2.10629 2.06485 1.94516 1.93176 1.93528 1.88281 1.88135 1.88522 1.95854 1.88933 1.98651 1.89103 1.87399 1.86001 2.10303 2.08840 2.09148 2.11472 2.08273 2.08574 1.87645 1.88972 1.90360 1.94039 1.96412 1.88805 2.11015 2.08056 2.09154 2.09828 2.09529 2.08958 2.07531 2.09842 2.10945 1.86267 1.83985 1.97572 1.83507 1.97318 1.96582 2.14265 1.95360 2.18689 2.06127 2.13089 2.09102 2.10262 2.07320 2.10736 2.09906 2.08371 2.10039 2.06877 2.11128 2.10313 2.07181 2.10910 2.10226 2.07565 2.07445 2.13309 -2.99181 1.19340 -0.85735 -0.00623 -3.13814 2.85449 -1.26221 0.82477 -1.11264 1.05384 3.14083 -2.72777 -0.64175 1.42268 1.24368 -2.95349 -0.88905 -1.17095 2.98300 0.97508 2.90950 0.78026 -1.22766 0.84440 -1.28483 2.99043 3.03501 -1.15280 0.93910 -1.09052 1.00487 3.09676 0.96745 3.06283 -1.12845 1.41068 -1.70741 -2.75990 0.40519 -0.71044 2.45465 -3.11506 0.00111 0.00358 3.11975 3.11023 -0.03271 -0.00848 3.13176 1.27801 -2.93962 -0.81850 -0.80701 1.25855 -2.90352 -2.80969 -0.74413 1.37699 0.00133 -3.09395 -3.11479 0.07311 0.00849 -3.14152 -3.13175 0.00143 -0.00147 3.13533 3.09353 -0.05286 -2.73517 -0.61440 1.46278 0.45223 2.57300 -1.63300 -0.00338 -3.14015 -3.13658 0.00983 3.12130 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0.00000 -0.00001 0.00007 0.00018 0.00026 0.00006 0.00008 0.00002 0.00005 -0.00004 -0.00006 -0.00012 -0.00014 -0.00002 -0.00011 0.00004 -0.00014 -0.00001 0.00002 -0.00001 0.00012 0.00005 0.00002 -0.00001 -0.00001 -0.00001 -0.00005 -0.00001 -0.00001 -0.00005 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00005 0.00001 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00010 0.00003 0.00000 0.00000 -0.00006 -0.00001 -0.00004 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00002 -0.00017 0.00006 0.00007 0.00016 -0.00007 -0.00003 -0.00005 0.00000 -0.00001 0.00015 -0.00004 0.00001 -0.00001 -0.00012 -0.00001 -0.00004 0.00002 0.00003 -0.00001 -0.00007 0.00005 0.00003 0.00002 -0.00001 0.00014 0.00001 -0.00008 0.00004 -0.00006 -0.00005 -0.00002 -0.00002 0.00004 -0.00001 -0.00002 0.00003 -0.00005 0.00004 -0.00001 -0.00004 0.00007 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00004 0.00005 -0.00005 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00004 0.00003 -0.00004 0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00012 0.00017 0.00017 -0.00017 -0.00019 -0.00036 -0.00035 -0.00042 -0.00037 -0.00035 -0.00043 0.00045 0.00060 0.00049 0.00046 0.00061 0.00050 0.00023 0.00017 0.00019 0.00023 0.00017 0.00019 0.00028 0.00022 0.00024 0.00012 0.00011 0.00008 0.00025 0.00024 0.00021 0.00021 0.00020 0.00017 -0.00029 -0.00049 -0.00025 -0.00045 -0.00033 -0.00053 -0.00014 -0.00048 0.00006 -0.00029 0.00017 0.00025 -0.00002 0.00005 -0.00027 -0.00027 -0.00027 -0.00040 -0.00039 -0.00039 -0.00033 -0.00032 -0.00032 -0.00009 -0.00035 0.00026 0.00000 0.00002 0.00012 -0.00006 0.00004 0.00008 0.00003 0.00035 0.00030 -0.00008 -0.00007 -0.00011 -0.00034 -0.00033 -0.00037 -0.00005 0.00000 -0.00015 -0.00010 -0.00049 -0.00062 -0.00052 -0.00064 -0.00017 -0.00015 -0.00005 -0.00003 0.00019 0.00001 0.00007 -0.00011 -0.00003 0.00000 -0.00005 -0.00001 -0.00001 0.00007 0.00018 0.00025 0.00007 0.00009 0.00003 0.00006 -0.00005 -0.00007 -0.00012 -0.00015 3.44372 2.67469 2.68081 2.70145 2.80636 2.64109 2.37525 2.79580 2.78528 1.94599 2.94928 2.93650 2.09533 2.86959 2.09042 2.09597 2.67528 2.68094 2.09056 2.09274 2.08879 2.89101 2.09012 2.11260 2.67003 2.06601 2.67176 2.07339 2.09131 2.08887 2.67315 2.83543 2.66477 2.06930 2.06804 2.81576 2.68027 2.68054 2.66267 2.06847 2.66400 2.06547 2.66356 2.06616 2.66282 2.06655 2.02416 2.05284 1.95470 1.96439 1.91030 1.98907 1.85904 1.92643 1.88163 1.89324 1.98374 1.88517 1.88392 1.91504 1.92883 1.86267 2.11177 2.10631 2.06488 1.94514 1.93169 1.93532 1.88284 1.88136 1.88520 1.95869 1.88934 1.98643 1.89107 1.87392 1.85996 2.10300 2.08838 2.09151 2.11471 2.08271 2.08577 1.87640 1.88976 1.90359 1.94035 1.96420 1.88804 2.11017 2.08054 2.09156 2.09828 2.09529 2.08959 2.07530 2.09844 2.10944 1.86271 1.83990 1.97567 1.83504 1.97317 1.96583 2.14262 1.95359 2.18693 2.06131 2.13085 2.09103 2.10259 2.07323 2.10735 2.09907 2.08372 2.10037 2.06878 2.11129 2.10310 2.07181 2.10909 2.10228 2.07564 2.07447 2.13307 -2.99170 1.19357 -0.85718 -0.00640 -3.13833 2.85413 -1.26256 0.82435 -1.11301 1.05348 3.14039 -2.72731 -0.64116 1.42317 1.24415 -2.95288 -0.88856 -1.17073 2.98316 0.97526 2.90973 0.78044 -1.22746 0.84468 -1.28461 2.99067 3.03513 -1.15269 0.93918 -1.09027 1.00510 3.09697 0.96766 3.06303 -1.12828 1.41039 -1.70790 -2.76015 0.40474 -0.71077 2.45412 -3.11520 0.00063 0.00364 3.11946 3.11040 -0.03247 -0.00851 3.13181 1.27774 -2.93989 -0.81877 -0.80741 1.25816 -2.90391 -2.81002 -0.74446 1.37666 0.00124 -3.09430 -3.11454 0.07310 0.00851 -3.14140 -3.13180 0.00147 -0.00138 3.13537 3.09387 -0.05256 -2.73525 -0.61448 1.46267 0.45190 2.57267 -1.63337 -0.00343 -3.14014 -3.13673 0.00974 3.12081 -0.02260 -0.01083 3.12895 -3.13965 0.00701 0.00371 -3.13282 3.13896 -0.01076 -0.00447 3.12899 -0.00028 -3.13760 3.13614 -0.00117 0.00179 3.13840 -3.13160 0.00501 3.14135 -0.00247 -0.00449 3.13486 3.14108 0.00172 0.00445 -3.13491 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000011 0.003732 0.000881 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.710398e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 20 21 21 22 22 23 23 24 24 25 25 26 19 19 19 15 20 20 8 12 30 9 11 27 10 28 29 13 14 31 32 33 15 34 35 16 36 17 37 38 39 18 19 18 40 41 21 22 23 24 42 25 43 26 44 26 45 1.8224 1.4154 1.4186 1.4296 1.4851 1.3976 1.2569 1.4794 1.4739 1.0298 1.5607 1.5539 1.1088 1.5185 1.1062 1.1091 1.4157 1.4187 1.1063 1.1074 1.1054 1.5299 1.1061 1.118 1.4129 1.0933 1.4139 1.0972 1.1067 1.1054 1.4146 1.5005 1.4101 1.095 1.0944 1.4901 1.4183 1.4185 1.409 1.0946 1.4097 1.093 1.4095 1.0934 1.4091 1.0936 -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|-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 15 8 8 12 7 7 7 9 9 11 8 8 8 10 10 28 9 9 13 8 8 8 31 31 32 7 7 7 15 15 34 10 10 16 10 10 17 5 5 5 12 12 38 13 13 18 14 14 18 16 16 17 2 2 2 3 3 4 5 5 6 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 1 1 24 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 20 12 30 30 9 11 27 11 27 27 10 28 29 28 29 29 13 14 14 31 32 33 32 33 33 15 34 35 34 35 35 16 36 36 17 37 37 12 38 39 38 39 39 18 19 19 18 40 40 17 41 41 3 4 16 4 16 16 6 21 21 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 24 25 25 115.9772 117.6287 111.9924 112.5474 109.4426 113.9695 106.5165 110.3787 107.8098 108.4757 113.6515 108.0147 107.9398 109.7243 110.5202 106.7234 120.9981 120.6815 118.3072 111.4493 110.6815 110.8831 107.8773 107.7934 108.0151 112.2163 108.2506 113.8186 108.3479 107.3716 106.5707 120.4946 119.6566 119.8328 121.1643 119.3314 119.5043 107.5125 108.2728 109.0683 111.176 112.536 108.1775 120.9029 119.2075 119.8366 120.2226 120.0513 119.7243 118.9065 120.2304 120.8625 106.7231 105.4157 113.2006 105.1417 113.0549 112.6334 122.765 111.933 125.2994 118.1024 122.091 119.8066 120.4712 118.7855 120.7427 120.2673 119.3876 120.3434 118.5316 120.9675 120.5004 118.7059 120.8426 120.4509 118.9259 118.8571 122.2169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 15 15 12 12 12 30 30 30 8 8 8 30 30 30 7 7 7 11 11 11 27 27 27 7 7 7 9 9 9 27 27 27 8 8 28 28 29 29 9 9 14 14 9 9 13 13 7 7 7 34 34 34 35 35 35 10 10 36 36 10 10 37 37 13 13 19 19 13 13 13 18 18 18 14 14 40 40 5 5 6 6 20 20 23 23 20 20 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 5 5 5 5 5 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 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 15 15 15 20 20 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 12 38 39 6 21 9 11 27 9 11 27 15 34 35 15 34 35 10 28 29 10 28 29 10 28 29 31 32 33 31 32 33 31 32 33 13 14 13 14 13 14 16 36 16 36 17 37 17 37 5 38 39 5 38 39 5 38 39 18 19 18 19 18 40 18 40 17 41 17 41 2 3 4 2 3 4 16 41 16 41 22 23 22 23 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 1 25 1 25 1 24 1 -171.4183 68.3768 -49.1224 -0.3571 -179.8022 163.5505 -72.3196 47.2559 -63.7493 60.3806 179.9561 -156.2894 -36.7697 81.5136 71.2578 -169.2225 -50.9391 -67.0908 170.9131 55.8677 166.7018 44.7057 -70.3397 48.3805 -73.6156 171.339 173.8931 -66.0504 53.8066 -62.482 57.5745 177.4315 55.4309 175.4875 -64.6555 80.8262 -97.8274 -158.1304 23.2159 -40.7052 140.6411 -178.4798 0.0637 0.2051 178.7486 178.2031 -1.8744 -0.4861 179.4364 73.2244 -168.4276 -46.8965 -46.2383 72.1097 -166.3593 -160.9836 -42.6356 78.8955 0.0764 -177.2702 -178.4646 4.1888 0.4865 -179.9956 -179.4358 0.082 -0.084 179.6413 177.2461 -3.0286 -156.7135 -35.2027 83.8113 25.9111 147.4219 -93.5642 -0.1936 -179.9171 -179.7131 0.5634 178.8376 -1.2593 -0.5907 179.3124 -179.8793 0.41 0.2154 -179.4954 179.8383 -0.6169 -0.2602 179.2846 -0.0147 -179.7716 179.6903 -0.0666 0.1031 179.8132 -179.4373 0.2728 179.9825 -0.1469 -0.2594 179.6112 179.9735 0.1028 0.2622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 366.65700959999975 AuxInfo=1/0/N:11,17,14,18,22,23,24,25,12,15,9,13,8,10,21,16,26,20,19,1,2,3,4,7,6,5/E:(5,6)(7,8)(21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,17.3,18.3,25.1/rA:45ClFFFOO1NCCC3CCC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s8;s7;s10;s10;s5s12;s13;s14;s16s17;s2s3s4s16;s5s6;s20;s21;s21;s22;s23;s1s24s25;s8;s9;s9;s7;s11;s11;s11;s12;s12;s13;s14;s15;s15;s17;s18;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.178042 0.000000 5.202515 2.168824 0.000000 6.897651 2.174565 2.174499 0.000000 6.571719 6.169052 4.357204 6.128791 0.000000 6.712979 7.335567 5.336727 7.241662 2.301929 0.000000 8.520976 6.328454 4.827445 5.700643 2.826921 4.822331 0.000000 9.492888 6.873133 5.725529 6.221433 4.176697 6.254512 1.465935 0.000000 9.559484 6.152686 5.334730 5.316349 5.062820 7.122727 2.455168 1.539637 0.000000 8.374838 4.791470 4.298356 4.279799 4.911348 7.012165 2.958815 2.551967 1.509997 0.000000 10.870677 8.284659 7.015295 7.414731 5.053382 6.872102 2.428130 1.528719 2.551669 3.907458 0.000000 8.707379 7.343771 5.712727 6.909871 2.392041 4.212538 1.453359 2.400322 3.755988 4.283700 2.837862 0.000000 7.511212 3.679335 2.999076 2.982444 4.543700 6.399926 3.175734 3.364522 2.500098 1.385520 4.699416 4.517681 0.000000 8.405367 4.987874 4.987488 4.968862 5.668300 7.865676 3.970464 3.364083 2.499666 1.385570 4.713019 5.098401 2.415898 0.000000 7.987107 7.252750 5.378161 6.886788 1.421506 2.718751 2.446180 3.753768 4.899543 5.175671 4.223451 1.520425 5.024205 6.059993 0.000000 6.537841 2.392366 2.391832 2.377778 5.019882 6.742951 4.307123 4.592599 3.781753 2.399686 6.009958 5.502413 1.394816 2.789662 5.810510 0.000000 7.548094 4.131017 4.647772 4.631386 6.056613 8.147149 4.922428 4.592254 3.781515 2.399769 6.020593 5.988317 2.789724 1.394849 6.726214 2.416008 0.000000 6.558976 2.736276 3.467602 3.454175 5.763427 7.627248 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6.074169 6.055813 8.158781 3.402754 2.168229 1.098358 2.137632 2.786089 4.558329 3.338547 2.627639 5.832344 4.494038 3.994421 4.754061 5.804152 7.315859 7.782889 9.104387 7.097718 9.766595 7.929448 9.240168 2.479843 0.000000 9.924062 6.253546 5.305192 5.048203 5.341833 7.187902 2.747874 2.178758 1.099216 2.139876 2.775440 4.106275 2.635741 3.336327 5.086450 4.000770 4.493432 4.756898 4.999961 6.464759 7.018312 8.259975 6.540587 9.006290 7.461026 8.650679 3.065709 1.743816 0.000000 8.823522 6.373904 4.722923 5.429512 3.138174 4.790026 1.019695 2.052704 2.672563 3.284569 2.637487 2.039807 3.236290 4.502334 2.639561 4.448479 5.439348 5.417111 5.091012 4.226412 5.113312 6.344705 5.026656 7.342515 6.239046 7.297180 2.956058 3.667322 2.536016 0.000000 11.654953 8.773272 7.700363 7.862908 6.077872 7.953833 3.372178 2.162285 2.689059 4.136251 1.096555 3.890406 5.116297 4.775752 5.307833 6.422257 6.154413 6.862604 7.582174 7.376014 8.247963 9.584089 7.888490 10.513066 8.994452 10.249329 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6.986398 4.557183 5.759084 7.019090 5.944511 8.212307 7.309820 8.311737 3.293247 5.171553 4.621835 2.471450 4.171509 3.553498 2.587115 1.782838 0.000000 7.966436 4.037686 2.541423 3.281689 3.828098 4.997559 2.821382 3.349497 2.761221 2.175140 4.689952 3.981353 1.093288 3.427740 4.095246 2.174513 3.914986 3.445904 2.714386 4.387864 4.789061 5.797264 4.705283 6.595101 5.653773 6.510669 3.839595 3.783220 2.602328 2.779898 5.359911 4.733736 5.347549 4.470256 4.857297 0.000000 8.758544 6.122163 6.113580 6.057798 6.116109 8.178950 4.661980 3.615700 2.753534 2.177510 4.563762 5.669637 3.428800 1.097197 6.587978 3.902795 2.175042 3.438073 5.402150 7.119468 7.044268 8.253285 6.072128 8.601084 6.523763 7.806698 3.262771 2.427259 3.684365 5.260469 4.279967 5.151409 5.396752 5.343399 6.457749 4.336914 0.000000 8.624548 7.134668 5.523130 7.633900 2.112055 2.816123 3.445336 4.685618 5.869219 6.047251 5.363803 2.188252 5.689709 6.984901 1.106684 6.347723 7.529824 7.249600 6.535035 2.772004 4.120468 5.167812 4.729194 6.458418 6.110750 6.830567 4.702793 6.785380 6.064138 3.765496 6.319051 5.754988 4.895353 2.586478 2.388811 5.196997 7.518470 0.000000 8.610272 6.192866 4.245667 6.261471 2.121294 2.570940 2.702675 4.171611 5.006881 5.152807 5.014931 2.204237 4.558568 6.311740 1.105388 5.313155 6.877107 6.448529 5.362390 2.644892 4.051036 5.053697 4.741266 6.374786 6.128557 6.803070 4.525665 6.042317 4.942820 2.644402 6.056001 5.148345 4.865498 3.086350 2.644432 3.826603 6.983524 1.791616 0.000000 6.977631 4.869894 5.785576 5.369052 6.551418 8.315714 6.160370 5.551304 4.730942 3.455982 6.793253 7.002204 3.916949 2.179148 7.483765 3.427226 1.095026 2.172267 4.691675 7.170624 6.588805 7.518835 5.415162 7.465454 5.326327 6.443231 5.073562 4.752662 5.516653 6.794444 6.670783 7.390926 7.524974 6.615811 7.990228 5.010005 2.502587 8.393782 7.867228 0.000000 5.295883 2.488602 4.006982 3.441485 5.869998 7.031299 6.272060 6.240269 5.470364 3.952160 7.721227 7.038395 3.449496 3.445250 7.012928 2.181170 2.183873 1.094362 2.736014 6.015718 5.201564 5.791774 4.275645 5.603293 4.005557 4.749327 5.960906 5.939626 5.963558 6.752061 7.939210 8.174037 8.389051 6.879317 8.130632 4.346102 4.347591 7.929807 7.179785 2.514490 0.000000 4.973072 4.755205 4.231847 6.157044 4.041923 2.555965 6.797989 7.959767 8.335458 7.532813 9.278795 6.391057 6.441451 8.114214 5.043519 5.971140 7.744979 6.699467 5.150769 2.671038 2.169100 1.094588 3.438324 2.181802 3.928497 3.424543 7.827642 9.358359 8.520276 7.075074 10.109663 9.650338 9.264938 6.554293 7.184556 6.187978 9.055663 5.163719 4.994577 8.458499 6.671933 0.000000 4.966983 4.071832 3.950338 5.499009 2.405471 4.019426 4.301984 4.800648 5.194877 4.306496 6.221846 4.147772 3.889710 4.462221 3.802498 3.638414 4.244976 3.836504 4.074652 2.763947 2.174496 3.441007 1.092998 3.930917 2.176884 3.422233 4.236005 5.972084 5.858936 5.092425 6.737243 6.929250 6.344417 3.729758 5.211096 4.252726 5.182471 4.371833 4.432182 4.845102 4.185604 4.333038 0.000000 2.919814 4.653795 5.313575 6.599599 5.829119 4.973667 8.509055 9.419697 9.577283 8.470369 10.868273 8.253140 7.421113 8.678940 7.112860 6.517211 7.918571 6.798634 5.657658 4.676841 3.450546 2.183172 3.931304 1.093376 3.453963 2.178655 9.107718 10.489766 9.906676 8.923322 11.544755 11.350636 10.965266 8.193356 9.178305 7.485918 9.617409 7.321515 7.215218 8.371023 6.374786 2.531158 5.024218 0.000000 2.916969 3.953621 5.090255 5.990021 4.828702 5.858665 6.671487 6.941642 7.001105 5.777228 8.393500 6.654370 5.346907 5.404571 6.282993 4.469392 4.537871 3.995350 4.696247 4.724255 3.448815 3.927597 2.182662 3.453859 1.093570 2.177944 6.275586 7.607356 7.724703 7.437814 8.726435 9.134703 8.622902 6.154214 7.717638 5.976853 6.092750 6.775825 6.829515 4.673977 3.684895 5.022019 2.522564 4.349541 0.000000 0.2407869 0.1287151 0.1054631 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= 297 297 297 297 297 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 19701 NPrTT= 100283 LenC2= 16780 LenP2D= 51487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.84D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 289 289 289 289 289 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1698.10598577014 -1698.14867418504 -0.042688414907 -1698.49005974696 -0.341385561920 -1698.42497679494 0.065082952027 -1698.60319330327 -0.178216508330 -1698.61138001964 -0.008186716374 -1698.61213953791 -0.000759518271 -1698.61243722420 -0.000297686292 -1698.61244592677 -0.000008702571 -1698.61247553151 -0.000029604737 -1698.61247593669 -0.000000405182 -1698.61247629661 -0.000000359913 -1698.61247684513 -0.000000548523 -1698.61247687860 -0.000000033467 -1698.61247688067 -0.000000002070 -1698.61247688078 -0.000000000115 -1698.61247688090 -0.000000000119 -1698.61247688 17 1.693464618720e+03 -9.059528839988e+03 3.135405142946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117931806. IVT= 303832 IEndB= 303832 NGot= 4160749568 MDV= 3057284831 LenX= 3057284831 LenY= 3057190754 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.39976603e+00 9.11541454e-01 -9.90960741e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 9 9 9 8 8 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 1 1 1 1 0.025074131 -0.035328951 -0.012380932 0.020253169 -0.033428966 -0.018977676 0.025134716 0.038401978 0.006761400 -0.020879125 -0.011449809 0.042072472 -0.003190575 -0.014406853 -0.010873850 0.009810425 0.045713286 0.029410881 0.007516222 -0.006976604 -0.012345830 -0.003773687 -0.001410484 0.011803152 -0.005619018 -0.003388458 0.001217618 -0.020657816 0.025750625 0.010108453 -0.023993280 -0.002781656 -0.007613378 0.021582813 0.000123629 0.002648773 0.010057409 -0.002851676 0.011363789 -0.000583262 -0.007999632 -0.013814816 -0.019646291 0.017590395 0.000313221 0.006286725 -0.003757171 0.000249434 -0.001013361 -0.004674037 -0.009849055 0.006668890 -0.011132691 -0.008299404 -0.017290174 0.003852271 -0.019986915 0.015490765 -0.040279590 -0.018340342 -0.027357572 0.028508370 0.007406243 0.022608449 -0.003473598 0.005038738 -0.004982464 -0.025008882 -0.016422934 0.014453962 0.003008916 0.006211931 -0.007668339 -0.009078668 -0.007811080 -0.016567088 0.022354081 0.007449094 0.004021468 -0.000723603 -0.005876781 -0.004881829 0.001550953 -0.003835012 0.000722975 0.003715467 0.006828572 0.000044376 -0.002622442 0.011151745 -0.008389189 -0.000218999 -0.000701927 0.001947241 0.000612880 0.006437393 0.002195661 0.004958056 -0.001653193 -0.001451484 -0.000743858 -0.006194238 -0.006638597 0.012870590 -0.000236606 -0.000237958 0.003258053 0.003750965 -0.005781993 0.002767574 -0.002666155 0.002612879 0.007642859 0.000872958 0.000991558 0.002745099 0.007353255 -0.000035227 -0.003777509 -0.004843937 0.004381064 -0.003841919 0.001138144 -0.001777900 0.005881028 0.002856631 -0.004566229 0.005411525 0.002599074 0.005268818 -0.002280907 0.000394891 -0.000141258 -0.005080673 -0.002714767 0.045713286 0.013490924 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1698.64730832989 -1698.64913627675 -0.001827946860 -1698.64912490674 0.000011370010 -1698.64914571500 -0.000020808260 -1698.64941666516 -0.000270950160 -1698.64941298307 0.000003682096 -1698.64941843019 -0.000005447123 -1698.64941848210 -0.000000051914 -1698.64941873710 -0.000000255001 -1698.64941875107 -0.000000013963 -1698.64941875175 -0.000000000687 -1698.64941875184 -0.000000000084 -1698.64941875181 0.000000000031 -1698.64941875 13 1.691448703774e+03 -9.091732482392e+03 3.152982566452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117931806. IVT= 303832 IEndB= 303832 NGot= 4160749568 MDV= 3057284831 LenX= 3057284831 LenY= 3057190754 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 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 V V V V V V V V -100.705850 -24.297310 -24.295889 -24.289048 -18.803952 -18.755960 -13.993399 -10.143614 -10.026590 -9.974991 -9.959598 -9.947425 -9.941427 -9.940108 -9.931121 -9.930739 -9.927151 -9.925175 -9.924725 -9.923892 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0.125512 0.134779 0.139859 0.141814 0.144311 0.148036 0.152515 0.157527 0.160919 0.161934 0.168705 0.175929 0.182894 0.183573 0.184483 0.194151 0.197431 0.202604 0.210663 0.215283 0.223213 0.228583 0.232772 0.238612 0.254512 0.257010 0.257717 0.264695 0.272279 0.278127 0.282637 0.285247 0.293083 0.297189 0.300775 0.306180 0.308542 0.315474 0.323089 0.328948 0.333092 0.335220 0.336860 0.338826 0.352091 0.353109 0.359206 0.362131 0.372825 0.373103 0.376557 0.382716 0.389108 0.390793 0.393488 0.398761 0.401577 0.407168 0.414935 0.418967 0.436778 0.442313 0.446213 0.452629 0.458752 0.461392 0.474568 0.485794 0.492376 0.499977 0.504015 0.515268 0.521463 0.533078 0.543073 0.550239 0.557615 0.585564 0.603963 0.611200 0.614252 0.615482 0.627625 0.634694 0.653872 0.668862 0.674244 0.681147 0.694631 0.697682 0.704912 0.726310 0.741641 0.750082 0.758626 0.763015 0.776233 0.789090 0.800519 0.812770 0.829662 0.832301 0.845289 0.874880 0.880014 0.888115 0.896269 0.901047 0.910749 0.914500 0.927566 0.937228 0.941028 0.950071 0.963866 0.979689 0.992172 1.001529 1.003554 1.020667 1.023936 1.038612 1.045587 1.059058 1.073266 1.079514 1.081714 1.092577 1.095221 1.114345 1.114840 1.124484 1.133861 1.144306 1.145724 1.153953 1.183786 1.191054 1.206116 1.234196 1.261700 1.278882 1.298351 1.342125 1.365321 1.378527 1.407931 1.477964 1.503761 1.543189 1.677044 1.783823 1.850323 1.873361 2.196368 5.872626 5.904203 5.907385 8.805161 22.259985 22.262802 22.413911 22.465548 22.483822 22.520863 22.551422 22.559129 22.562000 22.572094 22.611671 22.630550 22.649249 22.657154 22.674913 22.691621 22.700285 22.766484 22.775967 31.505944 41.519040 41.564297 52.933122 52.943361 53.070426 217.706832 137.016883 37.166609 37.166692 37.167153 29.115412 29.117120 22.048603 15.964794 15.956129 15.956608 15.958413 15.960595 15.953180 15.958280 15.955288 15.953477 15.954586 15.954492 15.954680 15.955100 15.955251 15.954358 15.953285 15.954555 15.955911 15.956502 21.398063 20.479098 20.497375 20.497630 3.299818 3.871501 3.884739 2.478190 2.798296 1.726039 1.884690 1.541976 2.239635 1.583729 1.703743 1.720673 1.635718 1.812249 1.736048 2.030315 1.734207 1.772766 1.548044 1.744708 1.840777 1.535459 1.464151 1.553156 2.542817 2.666348 1.539238 1.388174 1.217940 1.327950 1.722208 1.424320 1.397785 1.518368 1.339696 1.393660 1.437394 1.353301 1.513974 1.364154 1.664138 2.801749 3.082753 1.437250 1.450287 1.694386 1.619131 2.147043 2.810881 1.708701 1.962448 1.752823 1.898170 1.761220 3.086632 1.601417 1.398829 1.806873 1.314968 1.402112 2.027794 1.842057 2.376922 2.186766 1.345477 1.217469 1.247626 2.442237 1.768313 1.743800 1.864184 1.686701 1.423247 1.431322 2.666957 1.993632 3.019404 2.072161 3.411092 2.403940 1.677125 1.351218 1.256011 1.144296 1.326577 1.717936 1.287430 1.551516 1.876830 1.638156 1.168751 1.202790 1.255985 1.133080 1.273733 1.407473 1.345898 1.549504 1.461584 1.719616 1.489228 1.448963 1.261424 1.325632 1.497330 1.314081 1.516597 1.204563 1.458057 1.603515 1.629442 1.537845 1.513554 1.396658 1.691884 1.473003 1.636841 1.381838 1.502523 1.599828 1.472319 1.700142 1.326681 1.545207 1.490614 1.454688 1.721608 1.493959 1.590173 1.871450 1.706872 1.918980 1.814941 1.913443 1.584767 1.738697 1.936765 1.814719 1.769199 1.899630 1.972800 1.891505 1.891876 1.888031 2.001286 1.890177 1.994380 1.998763 1.833809 2.210792 2.220055 1.837681 2.009014 2.203646 2.183571 2.085088 2.131864 1.969092 1.917728 2.034966 2.133743 2.052934 2.773930 2.015294 2.275761 1.948771 2.154007 2.327747 2.181721 2.316360 2.591705 3.324405 2.292898 2.655304 2.539204 2.297087 2.282279 2.419182 3.045585 2.262406 2.284326 2.438085 2.661690 2.692466 2.628723 2.668824 2.700188 2.686330 2.579361 2.851771 2.839588 2.979949 2.587753 2.869555 2.983992 2.829386 2.981346 2.975253 2.912165 2.917387 3.025579 2.910218 2.960989 2.963184 2.903823 3.006480 3.051034 2.969574 3.143389 2.945864 2.964328 3.065092 2.981599 2.902691 3.037631 3.201197 2.879633 2.785076 2.909486 2.768989 3.214335 2.946046 2.889189 2.803038 3.010091 3.198175 3.041950 2.734729 2.922565 3.022691 2.975837 2.818804 2.875523 2.840690 2.951646 2.864495 2.961997 2.852766 3.056746 3.033081 3.726618 5.025282 5.425236 6.301930 6.354656 6.456285 16.518931 16.514960 16.580650 34.860160 57.406375 57.405540 57.397481 57.408208 57.409476 57.412149 57.405626 57.404797 57.407114 57.403718 57.383004 57.390374 57.390221 57.391490 57.389471 57.396780 57.399350 57.382690 57.384760 80.072656 105.849294 105.839602 135.438852 135.437617 135.432055 561.920740 1.691448703774D+03 PT35580.100S 2017-05-18T09:22:28.000+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 42 43 44 45 Cl F F F O O 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 H H H H 0.000182 -0.153503 -0.143841 -0.150205 -0.232918 -0.239362 -0.250147 -0.046777 -0.657717 0.607717 -0.737351 -0.380917 -0.476660 -0.441467 -0.310938 0.251968 -0.213100 -0.405864 0.244259 0.206622 0.211653 -0.349326 -0.307324 -0.203571 -0.186100 -0.165208 0.235771 0.216167 0.215166 0.231190 0.225720 0.212062 0.235402 0.225168 0.197230 0.259270 0.247898 0.229135 0.217831 0.238371 0.270228 0.276691 0.287636 0.256599 0.252356 0.00000 -18.75596 -13.99340 -10.14361 -10.02659 -9.97499 -9.95960 -9.94743 -9.94143 -9.94011 -9.93112 -9.93074 -9.92715 -9.92517 -9.92473 -9.92389 -9.92355 -9.92338 -9.92320 -9.92265 -9.91446 -9.89807 -9.18488 -7.01058 -6.99704 -6.99651 -1.17789 -1.10504 -1.09623 -1.00519 -0.92702 -0.84054 -0.81487 -0.80348 -0.76901 -0.74068 -0.71905 -0.70393 -0.69483 -0.68923 -0.66595 -0.63574 -0.62940 -0.59420 -0.56823 -0.56521 -0.55971 -0.55301 -0.54330 -0.51684 -0.50525 -0.50450 -0.49512 -0.48529 -0.45730 -0.45297 -0.43714 -0.43303 -0.42999 -0.42445 -0.41203 -0.40743 -0.40508 -0.39664 -0.39363 -0.39248 -0.38824 -0.38133 -0.37948 -0.37343 -0.36516 -0.35767 -0.35712 -0.35376 -0.35058 -0.34965 -0.34391 -0.34211 -0.33675 -0.33451 -0.33333 -0.32795 -0.32274 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1.17441 0.81401 0.75691 0.55874 0.88852 0.84686 0.86714 0.08087 0.15031 0.19605 1.17440 0.81397 0.75634 0.56528 0.92845 0.83476 0.84052 0.18819 0.09959 0.11905 1.17437 0.81409 0.75366 0.52280 0.92556 0.84892 0.84494 0.18332 0.07860 0.05713 1.17437 0.81408 0.75338 0.51676 0.87806 0.86444 0.87729 -0.03223 0.14654 0.20130 1.17454 0.81396 0.75616 0.63949 0.87970 0.78172 0.86012 0.01940 0.08355 0.08735 0.51734 0.26009 0.51295 0.28154 0.51158 0.27393 0.50560 0.25332 0.50982 0.27148 0.50967 0.28125 0.51150 0.25835 0.51186 0.26421 0.51185 0.29806 0.51154 0.22966 0.51582 0.24669 0.51200 0.26753 0.51001 0.26075 0.51528 0.25006 0.51179 0.22478 0.50933 0.21638 0.51049 0.21155 0.51100 0.22987 0.51133 0.23408 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 45 Cl F F F O O 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 H H H H -0.052412 -0.164994 -0.167977 -0.171278 -0.278843 -0.259707 -0.300221 -0.042967 -0.621875 0.563897 -0.708630 -0.373415 -0.464924 -0.434164 -0.248723 0.290528 -0.210783 -0.364558 0.250828 0.209343 0.232997 -0.333815 -0.320567 -0.203412 -0.193991 -0.095994 0.222572 0.205515 0.214492 0.241083 0.218700 0.209082 0.230149 0.223925 0.190089 0.258802 0.237487 0.220475 0.229237 0.234667 0.263428 0.274294 0.277950 0.259128 0.254584 0.00000 -2.39522476e+00 1.00706065e+00 -1.19062178e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0881 2.5597 -3.0263 7.2646 -146.9659 -156.3707 -160.3193 -7.2602 2.7054 5.5493 7.5860 -1.8187 -5.7673 -7.2602 2.7054 5.5493 -114.3160 35.1448 27.1672 -72.0468 27.0889 36.5409 -58.5860 0.3819 -17.5118 -29.7266 -7776.4209 -4110.7526 -1616.1996 713.7162 542.0798 591.9917 -171.8913 332.3500 -168.3390 -2155.3187 -1625.4365 -1002.9763 -88.9140 87.5652 216.8636 0 -1698.6494188 3.71E-9 1.368E-5 5.6400412,-1.3521774,-4.2878638,-5.3978096,2.0113643,4.1257605 C01 [X(C19H19Cl1F3N1O2)] -2.3952248 1.0070606 -1.1906218 @ -0.000008836 0.000006320 0.000003342 -0.000036199 0.000007131 -0.000007381 -0.000002537 0.000019165 0.000002216 0.000011142 0.000032108 -0.000060637 -0.000009021 0.000000480 0.000000105 -0.000008182 -0.000010046 0.000006168 0.000021869 0.000018342 0.000028946 -0.000021206 -0.000013151 -0.000020128 -0.000001986 -0.000002015 -0.000015166 0.000016030 0.000011222 0.000019157 -0.000004343 0.000012466 -0.000007433 0.000015449 -0.000011995 -0.000008666 -0.000028017 -0.000002654 0.000002421 0.000007605 -0.000020021 -0.000022419 0.000003550 0.000012112 0.000007872 0.000009902 -0.000013851 0.000000636 -0.000027639 0.000018032 -0.000011397 0.000014790 -0.000002814 0.000010560 -0.000010415 -0.000061726 0.000021419 0.000031757 -0.000014534 0.000004549 -0.000022429 0.000001489 -0.000003953 0.000000496 -0.000002788 0.000004151 0.000014603 0.000003756 0.000009753 -0.000002508 -0.000001240 -0.000001400 -0.000003032 0.000005184 0.000017713 0.000005734 -0.000022707 -0.000009868 0.000001318 0.000010119 -0.000002128 0.000005518 0.000007243 -0.000001701 0.000008688 -0.000003090 0.000000032 -0.000001543 -0.000005421 0.000024177 0.000008229 0.000002979 0.000002062 0.000007714 0.000002662 0.000005519 -0.000001556 0.000002164 0.000008908 -0.000002558 0.000011662 0.000003886 0.000009940 -0.000007504 0.000004175 0.000001318 0.000006819 -0.000007136 -0.000000759 0.000014483 -0.000000393 0.000000002 -0.000003901 0.000008386 0.000008216 -0.000001029 0.000006231 -0.000000142 0.000009173 -0.000008971 -0.000004249 -0.000001610 -0.000006778 0.000004170 -0.000007300 0.000003482 -0.000004816 -0.000003601 0.000002329 -0.000003829 -0.000007370 -0.000002986 -0.000002239 0.000005256 -0.000009653 366.65700959999975 AuxInfo=1/0/N:11,17,14,18,22,23,24,25,12,15,9,13,8,10,21,16,26,20,19,1,2,3,4,7,6,5/E:(5,6)(7,8)(21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,17.3,18.3,25.1/rA:45ClFFFOO1NCCC3CCC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s8;s7;s10;s10;s5s12;s13;s14;s16s17;s2s3s4s16;s5s6;s20;s21;s21;s22;s23;s1s24s25;s8;s9;s9;s7;s11;s11;s11;s12;s12;s13;s14;s15;s15;s17;s18;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000052714 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H19ClF3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 366.65700959999975 0 1 AuxInfo=1/0/N:11,17,14,18,22,23,24,25,12,15,9,13,8,10,21,16,26,20,19,1,2,3,4,7,6,5/E:(5,6)(7,8)(21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,17.3,18.3,25.1/rA:45ClFFFOO1NCCC3CCC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s8;s7;s10;s10;s5s12;s13;s14;s16s17;s2s3s4s16;s5s6;s20;s21;s21;s22;s23;s1s24s25;s8;s9;s9;s7;s11;s11;s11;s12;s12;s13;s14;s15;s15;s17;s18;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7688.inp" -scrdir="/scratch/" chk=000052714-Freq.chk nprocshared=8 mem=31GB #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 000052714 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 35 19 19 19 16 16 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 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 0 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 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 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| 0.000281 0.000067 0.139168 0.025621 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.712897e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2548.6517693937 306 712 306 100 100 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 45 45 45 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 0 366.65700959999975 AuxInfo=1/0/N:11,17,14,18,22,23,24,25,12,15,9,13,8,10,21,16,26,20,19,1,2,3,4,7,6,5/E:(5,6)(7,8)(21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,17.3,18.3,25.1/rA:45ClFFFOO1NCCC3CCC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s8;s7;s10;s10;s5s12;s13;s14;s16s17;s2s3s4s16;s5s6;s20;s21;s21;s22;s23;s1s24s25;s8;s9;s9;s7;s11;s11;s11;s12;s12;s13;s14;s15;s15;s17;s18;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.677971 0.000000 6.244345 2.274087 0.000000 6.931804 2.263424 2.261799 0.000000 6.791700 5.132520 3.832343 5.895904 0.000000 6.891702 5.470561 3.969078 6.226600 2.331212 0.000000 9.082146 6.237224 4.673423 6.037993 3.028744 4.827242 0.000000 9.582718 6.763552 5.543325 6.511482 4.150240 6.176392 1.479412 0.000000 9.557559 6.223461 5.200840 5.631073 4.949777 6.828411 2.482243 1.560695 0.000000 8.245274 4.868570 4.242579 4.482431 4.630989 6.449058 3.075432 2.577460 1.518546 0.000000 11.079169 8.296468 6.973230 7.898185 5.350469 7.283944 2.543862 1.553933 2.557247 3.917924 0.000000 9.002650 6.820863 5.268021 6.984387 2.431716 4.233208 1.473877 2.526523 3.840903 4.309440 3.225308 0.000000 7.496216 3.702732 2.851633 3.227933 4.084799 5.524198 3.203386 3.349889 2.554332 1.415719 4.792678 4.347630 0.000000 7.963876 5.053680 5.043733 4.998828 5.415040 7.340977 4.236241 3.498022 2.552891 1.418692 4.722611 5.287013 2.433470 0.000000 8.263790 6.290585 4.619270 6.643852 1.485065 2.742460 2.493580 3.823870 4.872172 4.997710 4.695540 1.529869 4.602142 6.000590 0.000000 6.356086 2.434828 2.435391 2.438519 4.453660 5.643827 4.406594 4.606647 3.852391 2.455749 6.102758 5.334650 1.412912 2.805635 5.323233 0.000000 6.900362 4.217737 4.823871 4.535390 5.698316 7.430710 5.208529 4.719165 3.858051 2.467324 6.051043 6.125240 2.821945 1.413857 6.569998 2.432674 0.000000 6.002600 2.820386 3.677717 3.321930 5.272138 6.651571 5.289261 5.185059 4.376097 2.857843 6.651446 6.155543 2.459744 2.448373 6.279102 1.414581 1.410118 0.000000 5.934000 1.415442 1.418603 1.429619 4.652529 5.195113 5.176548 5.706760 5.066392 3.820363 7.192823 5.958099 2.513347 4.305170 5.574124 1.500503 3.809069 2.522823 0.000000 6.113276 4.750752 3.516340 5.731236 1.397593 1.256931 4.243110 5.437392 6.057594 5.544238 6.675004 3.724696 4.707720 6.297188 2.444769 4.756457 6.333143 5.624730 4.521178 0.000000 4.623908 3.930050 3.453714 5.437888 2.393595 2.442274 5.153957 6.121106 6.535868 5.706179 7.501628 4.809515 4.827904 6.174417 3.763984 4.454911 5.886609 5.052710 4.128501 1.490068 0.000000 4.100040 4.103649 3.931168 5.768613 3.697699 2.893304 6.461573 7.482193 7.807418 6.895039 8.869310 6.122634 5.877489 7.330120 4.934823 5.297141 6.872453 5.863887 4.620738 2.494608 1.418347 0.000000 4.101095 3.666550 3.760647 5.379992 2.767459 3.712526 5.099666 5.753277 6.070432 5.087922 7.194358 4.902578 4.426996 5.263949 4.251869 3.919784 4.844686 4.161025 3.966705 2.545250 1.418504 2.454387 0.000000 2.791490 4.038617 4.604589 6.034866 4.847822 4.301689 7.506328 8.374100 8.564802 7.477236 9.824066 7.258060 6.489596 7.683004 6.193867 5.644841 6.982920 5.928072 4.940015 3.798786 2.454370 1.409022 2.838020 0.000000 2.790209 3.590390 4.458913 5.662527 4.177121 4.892853 6.364985 6.864189 7.008557 5.842573 8.334302 6.257130 5.204442 5.732580 5.661429 4.370091 4.986735 4.239531 4.330668 3.831528 2.452628 2.834122 1.409740 2.467804 0.000000 1.822351 3.773531 4.818515 5.971549 5.010356 5.100906 7.439593 8.081448 8.190634 6.994787 9.563354 7.288611 6.175170 6.954022 6.469755 5.215153 6.116454 5.176241 4.790248 4.291005 2.801557 2.422656 2.425131 1.409502 1.409119 0.000000 9.037639 6.696390 5.760992 6.786653 3.993273 6.222809 2.085857 1.108805 2.173430 2.719179 2.176284 2.663085 3.591114 3.246966 3.932316 4.626331 4.367668 4.962124 5.819435 5.327958 5.837806 7.239466 5.274845 8.031060 6.306723 7.604384 0.000000 10.250450 7.021970 6.199918 6.405570 5.923555 7.889917 3.418815 2.174239 1.106208 2.159524 2.650107 4.673203 3.431037 2.660846 5.840199 4.598313 4.063305 4.863860 5.915529 7.077319 7.490333 8.778451 6.900732 9.464821 7.744848 8.982265 2.573104 0.000000 10.121429 6.425027 5.143471 5.474585 5.300135 6.908969 2.672562 2.175394 1.109142 2.171863 2.858586 4.131866 2.755239 3.383938 5.044991 4.131460 4.581149 4.889025 5.132375 6.304141 6.910969 8.107613 6.634463 8.942551 7.624768 8.706065 3.074834 1.777639 0.000000 9.701392 6.511782 4.709040 5.993467 3.594245 4.991223 1.029763 2.095251 2.742363 3.483807 2.796315 2.096826 3.442382 4.798013 2.834349 4.721258 5.787443 5.765843 5.328387 4.627863 5.657598 6.865436 5.780332 7.975284 7.057615 8.033637 2.970759 3.691293 2.494828 0.000000 11.507699 8.816710 7.702491 8.434908 6.182039 8.231167 3.493809 2.212655 2.840485 4.171105 1.106284 4.172019 5.277735 4.691653 5.665377 6.526932 6.066393 6.874534 7.751895 7.530071 8.230017 9.618635 7.763583 10.480568 8.798989 10.091636 2.504561 2.485321 3.304520 3.824742 0.000000 11.723977 8.599129 7.104036 7.923364 5.855114 7.566746 2.871622 2.203780 2.789452 4.266039 1.107433 3.715712 5.011200 5.239061 5.057877 6.398831 6.582371 7.087941 7.385530 7.094057 8.014867 9.328530 7.835549 10.340129 9.008685 10.173676 3.102488 2.908317 2.648497 2.711092 1.789540 0.000000 11.294982 8.831514 7.434259 8.602559 5.254796 7.144525 2.782516 2.204782 3.526036 4.758782 1.105351 2.928293 5.518008 5.541139 4.431689 6.779986 6.800805 7.352017 7.794093 6.603432 7.533404 8.905738 7.308541 9.923818 8.511362 9.724808 2.555318 3.704794 3.836710 3.097448 1.786904 1.790351 0.000000 8.657352 6.929302 5.687041 7.357122 2.540939 4.643980 2.101600 2.626263 4.012803 4.355524 3.358303 1.106052 4.582862 5.069167 2.151549 5.442042 5.857756 6.032495 6.210975 3.917796 4.766088 6.142329 4.606450 7.155447 5.881860 7.019084 2.291188 4.706713 4.566190 2.979494 4.095316 4.120000 2.993414 0.000000 10.043023 7.893038 6.229372 7.940690 3.367486 4.854602 2.180142 3.031148 4.450341 5.180292 3.187530 1.117967 5.309061 6.185068 2.147477 6.380904 7.126864 7.222544 6.986398 4.557182 5.759084 7.019089 5.944511 8.212307 7.309820 8.311736 3.293247 5.171553 4.621834 2.471450 4.171509 3.553498 2.587115 1.782838 0.000000 7.966436 4.037685 2.541422 3.281690 3.828097 4.997559 2.821383 3.349497 2.761221 2.175140 4.689952 3.981353 1.093288 3.427740 4.095246 2.174513 3.914986 3.445903 2.714386 4.387865 4.789060 5.797264 4.705282 6.595101 5.653773 6.510669 3.839595 3.783220 2.602329 2.779898 5.359911 4.733736 5.347549 4.470256 4.857296 0.000000 8.758544 6.122163 6.113580 6.057799 6.116110 8.178950 4.661980 3.615700 2.753535 2.177509 4.563762 5.669637 3.428800 1.097197 6.587978 3.902795 2.175041 3.438073 5.402150 7.119469 7.044267 8.253285 6.072129 8.601084 6.523763 7.806699 3.262771 2.427259 3.684365 5.260470 4.279967 5.151409 5.396752 5.343399 6.457750 4.336915 0.000000 8.624549 7.134668 5.523130 7.633900 2.112055 2.816123 3.445335 4.685618 5.869219 6.047252 5.363802 2.188252 5.689709 6.984901 1.106684 6.347723 7.529823 7.249600 6.535036 2.772004 4.120468 5.167812 4.729194 6.458418 6.110750 6.830567 4.702793 6.785380 6.064138 3.765497 6.319051 5.754988 4.895352 2.586478 2.388810 5.196997 7.518470 0.000000 8.610272 6.192866 4.245667 6.261471 2.121294 2.570940 2.702674 4.171612 5.006881 5.152807 5.014931 2.204237 4.558568 6.311740 1.105388 5.313155 6.877107 6.448528 5.362390 2.644891 4.051035 5.053697 4.741266 6.374785 6.128557 6.803070 4.525665 6.042317 4.942819 2.644402 6.056001 5.148345 4.865498 3.086350 2.644431 3.826603 6.983525 1.791616 0.000000 6.977631 4.869894 5.785576 5.369052 6.551418 8.315714 6.160371 5.551304 4.730943 3.455982 6.793253 7.002204 3.916949 2.179149 7.483765 3.427226 1.095027 2.172267 4.691675 7.170625 6.588805 7.518835 5.415162 7.465453 5.326327 6.443231 5.073562 4.752663 5.516653 6.794444 6.670783 7.390926 7.524974 6.615811 7.990228 5.010004 2.502587 8.393782 7.867228 0.000000 5.295883 2.488602 4.006982 3.441485 5.869998 7.031298 6.272060 6.240269 5.470364 3.952160 7.721227 7.038394 3.449496 3.445251 7.012928 2.181170 2.183873 1.094363 2.736013 6.015718 5.201563 5.791774 4.275644 5.603292 4.005557 4.749327 5.960906 5.939627 5.963558 6.752060 7.939210 8.174036 8.389051 6.879317 8.130632 4.346101 4.347591 7.929807 7.179784 2.514491 0.000000 4.973072 4.755205 4.231847 6.157044 4.041924 2.555965 6.797988 7.959768 8.335458 7.532813 9.278795 6.391057 6.441451 8.114214 5.043519 5.971140 7.744979 6.699467 5.150769 2.671038 2.169100 1.094588 3.438323 2.181802 3.928497 3.424543 7.827642 9.358359 8.520276 7.075075 10.109663 9.650338 9.264938 6.554293 7.184555 6.187977 9.055664 5.163719 4.994577 8.458499 6.671933 0.000000 4.966984 4.071832 3.950338 5.499009 2.405471 4.019426 4.301984 4.800647 5.194877 4.306496 6.221845 4.147771 3.889709 4.462221 3.802498 3.638413 4.244975 3.836504 4.074652 2.763948 2.174496 3.441007 1.092999 3.930917 2.176885 3.422234 4.236005 5.972084 5.858936 5.092425 6.737243 6.929249 6.344417 3.729758 5.211095 4.252725 5.182471 4.371833 4.432181 4.845101 4.185604 4.333038 0.000000 2.919815 4.653795 5.313575 6.599598 5.829119 4.973666 8.509054 9.419697 9.577283 8.470370 10.868272 8.253140 7.421113 8.678941 7.112860 6.517210 7.918571 6.798634 5.657659 4.676841 3.450546 2.183172 3.931303 1.093376 3.453963 2.178655 9.107718 10.489766 9.906675 8.923322 11.544755 11.350636 10.965266 8.193356 9.178304 7.485917 9.617409 7.321515 7.215218 8.371023 6.374786 2.531157 5.024218 0.000000 2.916969 3.953621 5.090255 5.990021 4.828703 5.858665 6.671487 6.941642 7.001105 5.777229 8.393499 6.654369 5.346907 5.404572 6.282993 4.469392 4.537871 3.995350 4.696248 4.724255 3.448815 3.927597 2.182662 3.453858 1.093569 2.177943 6.275586 7.607356 7.724703 7.437815 8.726435 9.134703 8.622902 6.154214 7.717637 5.976852 6.092750 6.775825 6.829514 4.673977 3.684895 5.022019 2.522565 4.349541 0.000000 C19H19ClF3NO2 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 0 366.65700959999975 AuxInfo=1/0/N:11,17,14,18,22,23,24,25,12,15,9,13,8,10,21,16,26,20,19,1,2,3,4,7,6,5/E:(5,6)(7,8)(21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,17.3,18.3,25.1/rA:45ClFFFOO1NCCC3CCC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s8;s7;s10;s10;s5s12;s13;s14;s16s17;s2s3s4s16;s5s6;s20;s21;s21;s22;s23;s1s24s25;s8;s9;s9;s7;s11;s11;s11;s12;s12;s13;s14;s15;s15;s17;s18;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2407869 0.1287151 0.1054631 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= 19701 NPrTT= 100283 LenC2= 16780 LenP2D= 51487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.84D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 292 292 292 292 292 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1698.16911475459 -1698.13636900853 0.032745746057 -1698.49265068744 -0.356281678911 -1698.21008178439 0.282568903046 -1698.62013049422 -0.410048709825 -1698.64587885489 -0.025748360667 -1698.64903548684 -0.003156631956 -1698.64943743994 -0.000401953095 -1698.64946089655 -0.000023456611 -1698.64937752306 0.000083373488 -1698.64937442097 0.000003102095 -1698.64937919885 -0.000004777883 -1698.64937919911 -0.000000000266 -1698.64937928162 -0.000000082500 -1698.64937929639 -0.000000014772 -1698.64937929803 -0.000000001642 -1698.64937929811 -0.000000000079 -1698.64937929820 -0.000000000087 -1698.64937930 18 1.691448940742e+03 -9.091732827101e+03 3.152982737667e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1117932310. IVT= 304336 IEndB= 304336 NGot= 4160749568 MDV= 3057284327 LenX= 3057284327 LenY= 3057190250 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= 46971 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 4160748808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1117641375. 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 5.06D+02 1.11D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 1.32D+02 2.23D+00. 135 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 6.71D-01 1.21D-01. 135 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 4.85D-04 3.18D-03. 97 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 1.21D-07 2.97D-05. 9 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 1.59D-11 2.58D-07. 3 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 4.62D-15 9.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 649 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.724 -41.927 202.090 10.486 45.964 181.810 502.055 -88.051 356.960 20.594 135.142 378.438 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4622.800S 2017-05-18T09:32:20.000+02:00 -100.70585 -24.29731 -24.29590 -24.28906 -18.80395 -18.75596 -13.99342 -10.14362 -10.02658 -9.97499 -9.95959 -9.94743 -9.94142 -9.94010 -9.93112 -9.93073 -9.92714 -9.92517 -9.92472 -9.92389 -9.92355 -9.92337 -9.92318 -9.92264 -9.91447 -9.89807 -9.18488 -7.01057 -6.99704 -6.99651 -1.17789 -1.10504 -1.09624 -1.00519 -0.92702 -0.84054 -0.81487 -0.80346 -0.76901 -0.74068 -0.71905 -0.70392 -0.69483 -0.68923 -0.66595 -0.63574 -0.62940 -0.59420 -0.56822 -0.56521 -0.55971 -0.55301 -0.54330 -0.51685 -0.50525 -0.50451 -0.49511 -0.48530 -0.45730 -0.45296 -0.43714 -0.43303 -0.42999 -0.42444 -0.41203 -0.40743 -0.40508 -0.39665 -0.39363 -0.39248 -0.38824 -0.38133 -0.37949 -0.37343 -0.36516 -0.35767 -0.35712 -0.35377 -0.35058 -0.34965 -0.34391 -0.34211 -0.33675 -0.33451 -0.33333 -0.32795 -0.32274 -0.31478 -0.31037 -0.30849 -0.29947 -0.28926 -0.27103 -0.25615 -0.24758 -0.24233 -0.23538 -0.22659 -0.22631 -0.18186 -0.08645 -0.07092 -0.05400 -0.05151 -0.01596 0.00098 0.03903 0.04217 0.04754 0.05313 0.05646 0.07584 0.07884 0.08689 0.09623 0.09938 0.10206 0.10381 0.11337 0.11567 0.12374 0.12552 0.13478 0.13986 0.14182 0.14431 0.14804 0.15252 0.15753 0.16093 0.16194 0.16871 0.17594 0.18289 0.18358 0.18449 0.19416 0.19748 0.20261 0.21067 0.21531 0.22322 0.22861 0.23280 0.23864 0.25454 0.25704 0.25775 0.26471 0.27230 0.27813 0.28265 0.28523 0.29309 0.29720 0.30077 0.30617 0.30854 0.31549 0.32308 0.32896 0.33310 0.33523 0.33686 0.33882 0.35209 0.35310 0.35919 0.36215 0.37283 0.37312 0.37655 0.38273 0.38912 0.39079 0.39351 0.39879 0.40158 0.40717 0.41493 0.41897 0.43676 0.44231 0.44622 0.45264 0.45877 0.46142 0.47457 0.48582 0.49237 0.49998 0.50403 0.51527 0.52147 0.53308 0.54308 0.55026 0.55763 0.58556 0.60397 0.61120 0.61425 0.61550 0.62763 0.63471 0.65386 0.66886 0.67427 0.68119 0.69463 0.69772 0.70492 0.72630 0.74163 0.75009 0.75862 0.76304 0.77620 0.78910 0.80052 0.81278 0.82966 0.83233 0.84529 0.87487 0.88001 0.88811 0.89626 0.90105 0.91074 0.91451 0.92757 0.93721 0.94103 0.95007 0.96387 0.97969 0.99216 1.00153 1.00353 1.02067 1.02393 1.03862 1.04559 1.05905 1.07326 1.07952 1.08172 1.09257 1.09522 1.11435 1.11485 1.12447 1.13385 1.14431 1.14571 1.15395 1.18380 1.19107 1.20615 1.23420 1.26171 1.27889 1.29836 1.34213 1.36535 1.37854 1.40791 1.47797 1.50375 1.54322 1.67704 1.78381 1.85031 1.87337 2.19635 5.87267 5.90422 5.90739 8.80517 22.25999 22.26281 22.41391 22.46555 22.48383 22.52087 22.55143 22.55913 22.56200 22.57210 22.61168 22.63055 22.64925 22.65716 22.67491 22.69162 22.70030 22.76649 22.77597 31.50593 41.51904 41.56430 52.93311 52.94336 53.07042 217.70684 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 45 Cl F F F O O 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 H H H H -0.052397 -0.165021 -0.167964 -0.171269 -0.278879 -0.259738 -0.300297 -0.042723 -0.622123 0.563663 -0.708708 -0.373456 -0.464470 -0.434065 -0.248782 0.290581 -0.210823 -0.364614 0.250739 0.209457 0.233341 -0.333752 -0.320922 -0.203403 -0.193959 -0.096093 0.222532 0.205564 0.214542 0.241097 0.218708 0.209100 0.230153 0.223965 0.190085 0.258681 0.237491 0.220453 0.229249 0.234673 0.263428 0.274279 0.277973 0.259136 0.254565 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 Cl F F F O O N C C C C C C C C C C C C C C C C C C C -0.052397 -0.165021 -0.167964 -0.171269 -0.278879 -0.259738 -0.059200 0.179809 -0.202016 0.563663 -0.050747 0.040594 -0.205789 -0.196574 0.200919 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