Gaussian 09 GINC-KIMIK2072 CBGUSER 000029442 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.16319999999996 0 1 AuxInfo=1/0/N:13,10,15,16,5,12,14,4,6,9,8,11,3,7,2,1/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,14.3/rA:34NNCCCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s7;s2s7;s1;s2s8;s8;s9;s11;s12;s14s15;s3;s4;s4;s5;s5;s6;s6;s10;s10;s10;s2;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31667.inp" -scrdir="/scratch/" chk=000029442.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 000029442 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 3 6 10 9 11 27 4 7 17 5 18 19 6 20 21 22 23 8 9 11 12 13 24 25 26 14 15 28 29 30 31 16 32 16 33 34 1.4767 1.4631 1.4573 1.3692 1.3767 1.0108 1.5398 1.5143 1.099 1.5223 1.0948 1.0974 1.5155 1.0943 1.0954 1.0974 1.0943 1.4232 1.376 1.3967 1.409 1.4754 1.0955 1.0958 1.0952 1.3994 1.3994 1.0838 1.095 1.0948 1.0949 1.3978 1.0847 1.3935 1.0868 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 9 9 11 1 1 1 4 4 7 3 3 3 5 5 18 4 4 4 6 6 20 1 1 1 5 5 22 3 3 8 7 7 11 2 2 7 1 1 1 24 24 25 2 2 8 8 8 15 9 9 9 29 29 30 11 11 16 12 12 16 14 14 15 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 6 10 10 11 27 27 4 7 17 7 17 17 5 18 19 18 19 19 6 20 21 20 21 21 5 22 23 22 23 23 8 9 9 11 12 12 7 13 13 24 25 26 25 26 26 8 14 14 15 28 28 29 30 31 30 31 31 16 32 32 16 33 33 15 34 34 106.3626 113.2084 112.0931 110.1742 125.2018 124.624 104.6932 112.6628 109.9684 112.6921 107.1409 109.4614 105.1573 114.7471 109.3278 111.0027 109.2446 107.2836 103.6527 111.9083 110.6142 112.2119 110.7903 107.6884 101.9309 111.8918 112.1053 110.2325 111.6021 108.9629 126.2215 126.0772 107.7013 107.07 134.1586 118.7714 107.9375 121.0117 131.0507 110.3 112.3449 110.7348 108.2119 106.7738 108.2763 107.1169 130.2242 122.6589 119.1996 121.6743 119.1239 111.9899 110.4682 110.4631 107.7715 107.7639 108.2486 117.5409 121.4628 120.9963 120.7828 119.5298 119.6873 121.0464 119.4018 119.5518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 10 10 10 3 3 3 10 10 10 3 3 3 6 6 6 11 11 27 27 9 9 27 27 1 1 1 7 7 7 17 17 17 1 1 4 4 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 3 3 9 9 3 3 8 8 7 7 12 12 7 7 11 11 2 2 2 7 7 7 2 2 8 8 8 8 28 28 11 11 32 32 12 12 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 3 3 3 3 3 3 6 6 6 6 6 6 10 10 10 10 10 10 9 9 9 9 11 11 11 11 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 7 17 4 7 17 5 22 23 5 22 23 24 25 26 24 25 26 7 13 7 13 8 14 8 14 5 18 19 5 18 19 5 18 19 8 9 8 9 8 9 6 20 21 6 20 21 6 20 21 1 22 23 1 22 23 1 22 23 11 12 11 12 2 13 2 13 2 14 2 14 15 28 15 28 29 30 31 29 30 31 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 34 -28.3058 -151.1038 86.4942 -151.8372 85.3648 -37.0372 42.4899 -75.2747 161.9595 166.7145 48.9498 -73.8159 -179.3835 59.7972 -61.4108 60.2947 -60.5246 178.2674 -0.0013 -179.9687 179.9925 0.025 -0.0074 179.9942 179.9988 0.0005 2.8271 -119.4319 120.0137 125.6061 3.3471 -117.2073 -113.9378 123.8032 3.2488 57.6094 -122.3603 -60.5888 119.4415 -179.7039 0.3264 22.3192 143.4499 -96.4724 146.9696 -91.8997 28.178 -94.9241 26.2067 146.2843 -39.3982 79.5504 -159.2224 -160.3245 -41.3758 79.8513 79.272 -161.7793 -40.5522 -179.9881 0.0053 -0.0138 179.9796 179.9836 -0.0533 0.0093 179.9723 0.0128 -179.9886 -179.9817 0.0168 179.9904 -0.5545 -0.0168 179.4382 -0.3228 119.8148 -120.4473 179.7183 -60.1441 59.5938 -179.9995 -0.0023 0.0023 179.9996 -0.0019 179.874 -179.4709 0.4049 -0.0216 -179.9739 179.9812 0.0289 0.0217 179.9739 -179.854 0.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8256 LenP2D= 27705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.87D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 189 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00063 0.00445 0.00547 0.00686 0.01384 0.01393 0.01773 0.01962 0.02025 0.02063 0.02070 0.02082 0.02113 0.02131 0.02142 0.02151 0.02163 0.02672 0.02935 0.03430 0.04452 0.04976 0.05155 0.05368 0.05579 0.05888 0.06383 0.07010 0.07121 0.07218 0.07317 0.07528 0.07574 0.07708 0.08402 0.09381 0.10195 0.12873 0.15155 0.15273 0.15740 0.15912 0.15991 0.16000 0.16004 0.16013 0.16062 0.16162 0.16358 0.17369 0.19597 0.21750 0.22039 0.22565 0.23063 0.23914 0.24324 0.25055 0.26500 0.27347 0.27829 0.29163 0.30952 0.32255 0.33230 0.33899 0.33951 0.34038 0.34114 0.34175 0.34239 0.34299 0.34331 0.34364 0.34382 0.34693 0.34941 0.35169 0.35197 0.35435 0.35490 0.35584 0.36532 0.37028 0.38899 0.40048 0.41627 0.44156 0.45319 0.45709 0.46040 0.46558 0.47425 0.49885 0.52304 RFO step: Lambda=-4.87383224D-08. 1 2 0.00112392 0.00000099 0.00000248 0.00000235 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 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 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 2.82628 2.79911 2.77710 2.66354 2.64504 1.92318 2.95315 2.84652 2.12481 2.95567 2.08373 2.08625 2.93388 2.08670 2.08510 2.12133 2.08793 2.75445 2.64712 2.71987 2.68500 2.84121 2.08778 2.11869 2.08530 2.66748 2.66331 2.06762 2.09284 2.09340 2.08237 2.66623 2.07150 2.69548 2.07118 2.07126 1.83231 2.00772 2.00514 1.91672 2.17534 2.19112 1.78350 1.97903 1.91048 2.00662 1.88368 1.89566 1.83538 1.91051 1.93166 1.93789 1.96960 1.87879 1.82346 1.96280 1.92654 1.94168 1.93093 1.87911 1.81301 1.94447 1.93223 1.91900 1.97676 1.87925 2.20599 2.20803 1.86787 1.87471 2.33460 2.07383 1.89846 2.09489 2.28976 1.91609 1.97204 1.91162 1.88556 1.88778 1.88870 1.86702 2.27651 2.13966 2.07531 2.08507 2.12252 1.94992 1.95331 1.92823 1.87550 1.87835 1.87502 2.04861 2.12462 2.10996 2.11596 2.08845 2.07875 2.11292 2.08485 2.08540 -0.75377 -2.92375 1.23982 -2.97531 1.13788 -0.98173 0.74175 -1.32332 2.86912 2.96487 0.89980 -1.19095 -3.09400 1.08320 -1.02363 1.05838 -1.04761 3.12874 -0.00250 -3.13154 -3.14043 0.01372 0.00021 -3.14035 3.13810 -0.00247 0.46700 -1.61604 2.59908 2.61849 0.53544 -1.53262 -1.54622 2.65392 0.58586 0.83680 -2.36666 -1.20654 1.87319 2.96470 -0.23876 -0.03423 2.07383 -2.11046 2.03046 -2.14467 -0.04577 -2.14153 -0.03347 2.06542 -0.41825 1.66429 -2.51574 -2.54030 -0.45776 1.64540 1.65501 -2.54563 -0.44248 3.08605 -0.06578 -0.00355 3.12780 -3.08582 0.04133 0.00370 3.13085 0.00205 -3.14047 -3.13110 0.00956 3.13991 -0.02669 -0.01283 3.10375 -0.96276 1.14135 -3.05329 2.19463 -1.98445 0.10410 3.14062 -0.00026 0.00019 -3.14069 0.00690 3.14111 -3.10913 0.02509 -0.00650 3.14065 3.13439 -0.00165 0.00305 3.13909 -3.13120 0.00483 0.00000 0.00005 0.00001 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00009 0.00001 0.00008 0.00010 -0.00021 0.00012 -0.00021 0.00018 0.00003 0.00015 -0.00002 -0.00016 0.00002 -0.00011 0.00012 0.00009 -0.00010 0.00002 0.00001 0.00004 -0.00005 0.00001 -0.00025 0.00024 -0.00013 -0.00009 -0.00001 0.00003 0.00016 0.00006 -0.00003 0.00000 0.00004 0.00002 0.00010 -0.00013 -0.00011 -0.00006 0.00017 0.00005 -0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00005 -0.00002 -0.00045 -0.00058 -0.00053 0.00018 0.00005 0.00010 -0.00067 -0.00077 -0.00080 -0.00135 -0.00144 -0.00148 -0.00201 -0.00189 -0.00190 -0.00139 -0.00127 -0.00128 0.00012 0.00055 -0.00071 -0.00028 -0.00008 0.00004 0.00076 0.00088 0.00141 0.00134 0.00134 0.00139 0.00133 0.00133 0.00157 0.00151 0.00150 -0.00041 -0.00016 -0.00038 -0.00013 -0.00055 -0.00029 -0.00173 -0.00204 -0.00205 -0.00174 -0.00205 -0.00207 -0.00157 -0.00188 -0.00190 0.00145 0.00152 0.00161 0.00176 0.00182 0.00191 0.00174 0.00180 0.00189 0.00028 0.00006 0.00007 -0.00015 -0.00033 -0.00083 -0.00012 -0.00062 0.00001 -0.00010 0.00019 0.00008 0.00016 0.00001 -0.00008 -0.00023 0.00028 0.00023 0.00027 0.00083 0.00078 0.00081 -0.00014 -0.00009 -0.00001 0.00005 0.00001 -0.00003 0.00016 0.00012 -0.00006 -0.00004 -0.00012 -0.00010 0.00006 0.00004 0.00010 0.00008 2.82638 2.79939 2.77723 2.66364 2.64507 1.92319 2.95302 2.84648 2.12486 2.95554 2.08375 2.08625 2.93398 2.08671 2.08507 2.12129 2.08793 2.75449 2.64700 2.71990 2.68495 2.84124 2.08777 2.11870 2.08529 2.66743 2.66331 2.06759 2.09283 2.09342 2.08238 2.66620 2.07151 2.69546 2.07118 2.07126 1.83221 2.00739 2.00489 1.91671 2.17532 2.19115 1.78339 1.97900 1.91037 2.00680 1.88369 1.89569 1.83535 1.91048 1.93155 1.93798 1.96962 1.87886 1.82356 1.96259 1.92666 1.94147 1.93110 1.87915 1.81315 1.94445 1.93208 1.91901 1.97665 1.87937 2.20609 2.20793 1.86789 1.87473 2.33464 2.07378 1.89847 2.09463 2.29000 1.91596 1.97195 1.91161 1.88559 1.88794 1.88876 1.86698 2.27650 2.13970 2.07533 2.08518 2.12240 1.94982 1.95324 1.92841 1.87556 1.87832 1.87499 2.04862 2.12459 2.10998 2.11599 2.08844 2.07873 2.11289 2.08490 2.08538 -0.75421 -2.92434 1.23929 -2.97513 1.13793 -0.98163 0.74108 -1.32409 2.86831 2.96352 0.89836 -1.19242 -3.09601 1.08131 -1.02553 1.05699 -1.04888 3.12746 -0.00238 -3.13098 -3.14114 0.01344 0.00013 -3.14031 3.13886 -0.00159 0.46841 -1.61470 2.60042 2.61988 0.53678 -1.53130 -1.54464 2.65543 0.58736 0.83639 -2.36682 -1.20692 1.87306 2.96415 -0.23906 -0.03595 2.07179 -2.11251 2.02872 -2.14672 -0.04784 -2.14310 -0.03536 2.06353 -0.41680 1.66581 -2.51413 -2.53854 -0.45593 1.64731 1.65675 -2.54383 -0.44058 3.08632 -0.06573 -0.00348 3.12765 -3.08615 0.04049 0.00358 3.13023 0.00206 -3.14057 -3.13092 0.00964 3.14007 -0.02668 -0.01291 3.10352 -0.96248 1.14158 -3.05302 2.19546 -1.98367 0.10492 3.14048 -0.00035 0.00019 -3.14064 0.00691 3.14108 -3.10896 0.02521 -0.00656 3.14061 3.13427 -0.00174 0.00311 3.13913 -3.13110 0.00491 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000010 0.007199 0.001124 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.509480e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 3 6 10 9 11 27 4 7 17 5 18 19 6 20 21 22 23 8 9 11 12 13 24 25 26 14 15 28 29 30 31 16 32 16 33 34 1.4956 1.4812 1.4696 1.4095 1.3997 1.0177 1.5627 1.5063 1.1244 1.5641 1.1027 1.104 1.5525 1.1042 1.1034 1.1226 1.1049 1.4576 1.4008 1.4393 1.4208 1.5035 1.1048 1.1212 1.1035 1.4116 1.4094 1.0941 1.1075 1.1078 1.1019 1.4109 1.0962 1.4264 1.096 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 9 9 11 1 1 1 4 4 7 3 3 3 5 5 18 4 4 4 6 6 20 1 1 1 5 5 22 3 3 8 7 7 11 2 2 7 1 1 1 24 24 25 2 2 8 8 8 15 9 9 9 29 29 30 11 11 16 12 12 16 14 14 15 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 6 10 10 11 27 27 4 7 17 7 17 17 5 18 19 18 19 19 6 20 21 20 21 21 5 22 23 22 23 23 8 9 9 11 12 12 7 13 13 24 25 26 25 26 26 8 14 14 15 28 28 29 30 31 30 31 31 16 32 32 16 33 33 15 34 34 104.9834 115.0337 114.886 109.8198 124.6379 125.542 102.1873 113.3901 109.4623 114.9707 107.9269 108.6133 105.1597 109.4642 110.676 111.033 112.85 107.6466 104.4768 112.4601 110.3827 111.2501 110.6339 107.6651 103.8777 111.4101 110.7089 109.9503 113.2601 107.673 126.3942 126.5106 107.021 107.4132 133.7629 118.8216 108.7735 120.0281 131.1935 109.784 112.9895 109.528 108.0345 108.1617 108.2144 106.9721 130.4341 122.5937 118.9066 119.4658 121.6115 111.7223 111.9162 110.4796 107.4585 107.6213 107.4307 117.3767 121.7316 120.8917 121.2357 119.6595 119.1035 121.0615 119.4533 119.4844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 10 10 10 3 3 3 10 10 10 3 3 3 6 6 6 11 11 27 27 9 9 27 27 1 1 1 7 7 7 17 17 17 1 1 4 4 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 3 3 9 9 3 3 8 8 7 7 12 12 7 7 11 11 2 2 2 7 7 7 2 2 8 8 8 8 28 28 11 11 32 32 12 12 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 3 3 3 3 3 3 6 6 6 6 6 6 10 10 10 10 10 10 9 9 9 9 11 11 11 11 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 7 17 4 7 17 5 22 23 5 22 23 24 25 26 24 25 26 7 13 7 13 8 14 8 14 5 18 19 5 18 19 5 18 19 8 9 8 9 8 9 6 20 21 6 20 21 6 20 21 1 22 23 1 22 23 1 22 23 11 12 11 12 2 13 2 13 2 14 2 14 15 28 15 28 29 30 31 29 30 31 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 -43.1877 -167.5188 71.0364 -170.473 65.1959 -56.2489 42.4991 -75.8205 164.3882 169.8745 51.555 -68.2363 -177.273 62.063 -58.6499 60.6405 -60.0235 179.2636 -0.1433 -179.424 -179.9332 0.7861 0.0121 -179.929 179.7997 -0.1414 26.7574 -92.5923 148.9162 150.0283 30.6787 -87.8129 -88.5917 152.0586 33.5671 47.9451 -135.5996 -69.1296 107.3257 169.8647 -13.6801 -1.961 118.8217 -120.9204 116.337 -122.8803 -2.6224 -122.7006 -1.9179 118.34 -23.964 95.357 -144.1412 -145.5486 -26.2275 94.2743 94.8251 -145.8539 -25.3521 176.8175 -3.7691 -0.2035 179.2099 -176.8044 2.3679 0.212 179.3844 0.1175 -179.9357 -179.399 0.5479 179.9036 -1.5294 -0.7352 177.8318 -55.1623 65.3945 -174.9404 125.7428 -113.7004 5.9647 179.9443 -0.0151 0.0111 -179.9483 0.3952 179.9723 -178.1398 1.4374 -0.3725 179.9458 179.5873 -0.0944 0.1748 179.8564 -179.4046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.16319999999996 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15941 0.83079 0.83682 0.75181 1.05942 1.02574 0.93386 0.23501 0.17515 0.06656 1.15907 0.83111 0.82746 0.71295 0.99583 0.99575 1.16175 0.13845 0.15906 0.46731 1.17430 0.81392 0.72518 0.66205 0.89655 0.90351 0.82056 0.11418 0.11901 0.01234 1.17424 0.81415 0.72534 0.62030 0.92147 0.86917 0.89504 0.22142 0.09805 0.16452 1.17424 0.81419 0.72727 0.60432 0.90700 0.90045 0.87951 0.19259 0.14549 0.11968 1.17430 0.81416 0.73629 0.58962 0.86183 0.90084 0.89396 0.11025 0.17492 0.13855 1.17421 0.81382 0.74157 0.39488 0.90179 0.89736 0.85631 -0.20629 -0.12497 0.23611 1.17422 0.81372 0.75186 0.42135 0.91215 0.93982 0.81638 -0.10433 -0.06335 0.21097 1.17428 0.81396 0.75433 0.30673 0.81478 0.95630 0.83634 -0.00700 -0.00573 0.22463 1.17423 0.81428 0.73648 0.68091 0.93781 0.90090 0.86783 0.21632 0.19471 0.14344 1.17424 0.81387 0.76007 0.26392 0.97329 0.82317 0.84070 -0.06210 0.02311 0.20317 1.17434 0.81395 0.75120 0.54411 0.94288 0.92274 0.76411 0.12328 0.10728 0.23866 1.17411 0.81431 0.72472 0.68427 0.93664 0.89169 0.93969 0.23615 0.17401 0.22877 1.17429 0.81413 0.74445 0.52229 0.92122 0.92816 0.80063 0.14097 0.08014 0.26159 1.17435 0.81411 0.75048 0.51717 0.91627 0.93810 0.77983 -0.03368 0.16411 0.26029 1.17436 0.81414 0.75294 0.51181 0.93631 0.91585 0.77768 0.09477 -0.00971 0.25327 0.52694 0.26448 0.51844 0.22951 0.52051 0.26446 0.51923 0.26437 0.51974 0.25512 0.52192 0.30236 0.52153 0.24258 0.51728 0.25292 0.51839 0.29738 0.51637 0.24507 0.49900 0.20661 0.52174 0.23597 0.51442 0.26587 0.51164 0.23846 0.51161 0.23619 0.52114 0.25125 0.52104 0.25684 0.52088 0.25683 0.6547 3.0338 0.4728 3.1395 -86.3869 -83.9614 -99.2171 -5.3516 0.8162 -0.3018 3.4682 5.8938 -9.3620 -5.3516 0.8162 -0.3018 -47.0172 13.3384 -0.1973 -28.1616 10.8962 -3.2945 5.0933 2.1962 0.9535 -1.1251 -2735.6723 -1387.4544 -499.3151 -38.6652 24.7178 -34.1439 17.9942 -4.9251 6.2875 -664.7377 -581.3129 -348.5102 11.6014 5.1431 -8.3273 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.16319999999996 AuxInfo=1/0/N:13,10,15,16,5,12,14,4,6,9,8,11,3,7,2,1/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,14.3/rA:34NNCCCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s7;s2s7;s1;s2s8;s8;s9;s11;s12;s14s15;s3;s4;s4;s5;s5;s6;s6;s10;s10;s10;s2;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.707205 0.000000 1.495604 3.746851 0.000000 2.380296 4.660991 1.562740 0.000000 2.389049 6.036211 2.483319 1.564074 0.000000 1.481224 6.008373 2.361431 2.463898 1.552540 0.000000 2.508890 2.284667 1.506314 2.588171 3.809865 3.735637 0.000000 3.145452 2.281852 2.645565 3.374235 4.477619 4.451477 1.457592 0.000000 3.737070 1.409484 2.596543 3.636116 4.980091 4.917041 1.400796 2.298295 0.000000 1.469580 4.903243 2.501319 3.756014 3.757109 2.487112 3.084390 3.676040 4.014007 0.000000 4.465915 1.399696 3.797548 4.568455 5.821629 5.813625 2.334904 1.439293 2.298615 4.765709 0.000000 3.324968 3.618001 3.340118 3.740529 4.488944 4.480200 2.647320 1.420843 3.704119 3.954724 2.462132 0.000000 4.522100 2.523516 3.288536 4.270572 5.555970 5.476121 2.645170 3.783564 1.503504 4.670381 3.715806 5.168501 0.000000 5.583027 2.552358 5.089603 5.733074 6.912797 6.929276 3.688430 2.500582 3.682852 5.835643 1.411568 2.885199 5.036754 0.000000 4.689529 4.173987 4.728524 5.067943 5.806840 5.828864 3.860280 2.437425 4.665112 5.168321 2.796145 1.409364 6.168313 2.470215 0.000000 5.652604 3.766213 5.446528 5.918211 6.884178 6.914169 4.263335 2.835959 4.658492 5.986435 2.411389 2.470993 6.115921 1.410906 1.426387 0.000000 2.149821 4.066655 1.124403 2.188185 2.952390 2.694861 2.148128 3.525157 2.711886 2.745701 4.458013 4.395445 2.851877 5.830901 5.759548 6.359953 0.000000 2.898197 4.493189 2.192350 1.102660 2.213629 3.194461 2.662379 2.980653 3.759676 4.286018 4.149029 3.126661 4.661287 5.140789 4.322290 5.188306 3.061350 0.000000 3.306876 4.877581 2.208912 1.103998 2.237452 3.258202 3.086076 4.048122 3.780309 4.564007 5.033548 4.621308 4.088585 6.248923 5.896184 6.597061 2.377741 1.781215 0.000000 3.300704 6.812035 3.245726 2.232779 1.104233 2.207356 4.637444 5.453280 5.660264 4.544593 6.738275 5.558973 6.001471 7.880148 6.874404 7.917711 3.400366 2.985528 2.414883 0.000000 2.942521 6.516105 3.240969 2.205886 1.103387 2.198905 4.355506 4.699204 5.627171 4.324903 6.080840 4.386068 6.387279 7.005944 5.568123 6.764925 3.919693 2.344604 2.958769 1.782202 0.000000 2.160583 6.407529 2.761815 3.019630 2.204506 1.122561 4.205955 5.166168 5.177448 2.726558 6.432201 5.405967 5.437636 7.646123 6.782719 7.776946 2.618674 3.956952 3.522626 2.383309 3.063664 0.000000 2.138281 6.815849 3.336593 3.388120 2.232929 1.104884 4.576050 5.060197 5.827028 2.832929 6.461969 4.812716 6.483019 7.452285 6.051232 7.255190 3.753650 3.928236 4.249402 2.820103 2.419839 1.798328 0.000000 2.116451 5.835430 3.444409 4.490229 4.174705 2.757145 4.053130 4.404034 5.054805 1.104807 5.530457 4.370005 5.767563 6.448556 5.460360 6.399594 3.765030 4.949397 5.385226 4.958864 4.558065 3.060055 2.653215 0.000000 2.168799 5.259625 2.836256 4.132717 4.117970 2.808874 3.548232 4.435216 4.206926 1.121165 5.398501 4.934042 4.496582 6.572363 6.175128 6.890471 2.611750 4.864428 4.735987 4.689190 4.878372 2.577579 3.279252 1.801268 0.000000 2.112229 4.161913 2.749339 4.163570 4.493533 3.426675 2.744718 3.117993 3.502889 1.103494 3.994475 3.526709 4.311632 4.995225 4.602157 5.233386 3.081095 4.514402 4.953047 5.361920 5.003593 3.747880 3.807047 1.788383 1.802260 0.000000 5.674326 1.017705 4.677098 5.577583 6.989172 6.966351 3.260162 3.267366 2.157082 5.774725 2.156610 4.548311 2.779431 2.917212 4.933570 4.281831 4.865460 5.421667 5.681195 7.716366 7.497890 7.298765 7.795348 6.713389 6.037562 4.985091 0.000000 2.772154 4.459874 3.141505 3.351102 3.748193 3.708706 2.969042 2.178384 4.251262 3.580448 3.454895 1.094136 5.611669 3.978978 2.190885 3.469803 4.245720 2.811296 4.367231 4.844386 3.512386 4.730509 3.891953 3.834522 4.617551 3.441762 5.441065 0.000000 5.152511 2.823296 4.109287 5.261296 6.462298 6.186749 3.388108 4.381260 2.172459 4.999096 4.105267 5.770805 1.107481 5.316351 6.671193 6.483761 3.621194 5.663340 5.148238 6.926783 7.307192 6.077029 7.139097 6.055812 4.721030 4.506574 2.805458 6.278603 0.000000 5.344277 2.894403 3.971827 4.633546 6.025422 6.189287 3.331853 4.358673 2.175095 5.669865 4.140447 5.739302 1.107781 5.369784 6.663685 6.511080 3.564370 4.934537 4.228491 6.372844 6.829565 6.160023 7.237833 6.771009 5.516313 5.348935 2.934093 6.230306 1.786012 0.000000 4.104965 3.434418 2.911737 3.873470 4.978718 4.839126 2.813793 4.182092 2.152703 4.276066 4.448458 5.459497 1.101943 5.833836 6.619043 6.776799 2.150830 4.504026 3.623146 5.292578 5.921236 4.626313 5.880070 5.372389 3.919576 4.166594 3.834854 5.697069 1.783163 1.781232 0.000000 6.571916 2.898961 5.991770 6.666834 7.917593 7.938337 4.527609 3.498186 4.230761 6.739116 2.195858 3.981374 5.409947 1.096192 3.466820 2.186416 6.631647 6.095695 7.084691 8.852259 8.051014 8.600255 8.497748 7.381050 7.397938 5.836602 2.876471 5.075097 5.545517 5.630067 6.328752 0.000000 5.221172 5.268932 5.470453 5.663046 6.181363 6.211818 4.794389 3.432978 5.707121 5.720116 3.891944 2.171711 7.206006 3.451788 1.096019 2.180969 6.547132 4.870669 6.556004 7.252153 5.763414 7.238399 6.257427 5.827695 6.791329 5.254693 6.025064 2.525418 7.725887 7.711512 7.593327 4.358221 0.000000 6.685949 4.698106 6.534749 6.957160 7.882493 7.924694 5.357676 3.931832 5.695613 6.979307 3.410174 3.454592 7.124980 2.170906 2.185159 1.096065 7.455547 6.174292 7.633877 8.921438 7.684446 8.816738 8.198510 7.313704 7.905356 6.204537 5.075440 4.366005 7.439185 7.476651 7.830993 2.512698 2.498953 0.000000 0.7897179 0.4121358 0.3237295 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= 194 194 194 194 194 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8230 LenP2D= 27480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.32D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -652.567309559344 -652.646678576363 -0.079369017019 -652.826318137891 -0.179639561528 -652.419561557691 0.406756580200 -652.841277624304 -0.421716066613 -652.886151812508 -0.044874188204 -652.886324761907 -0.000172949398 -652.886345603888 -0.000020841981 -652.886351737526 -0.000006133638 -652.886272030067 0.000079707459 -652.886272665160 -0.000000635093 -652.886272521770 0.000000143391 -652.886272787673 -0.000000265904 -652.886272795407 -0.000000007734 -652.886272796124 -0.000000000717 -652.886272796192 -0.000000000068 -652.886272796170 0.000000000022 -652.886272796 17 6.506422785759e+02 -3.735275667450e+03 1.322985051571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.57582740e-01 1.19359783e+00 1.86023639e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001919986 -0.001052045 -0.011518632 -0.029012142 0.015083227 -0.001524874 -0.024192645 0.001357112 0.004847259 0.003565117 0.000224529 0.014254444 0.007109058 -0.013752087 0.008610803 -0.004153274 -0.011519572 -0.000026363 0.037158439 -0.003089917 -0.001719179 0.014386859 -0.022858085 0.000188772 0.009428608 0.005029370 0.000487728 -0.010664765 -0.004210307 -0.008982914 -0.027235664 0.001588338 -0.002218125 0.002305705 -0.007615115 0.000191372 0.005729070 0.007076029 0.000916723 -0.005196029 0.003499255 -0.000302398 0.016019765 -0.010640263 0.001414551 -0.020487006 0.005558135 -0.001650152 0.004377580 0.012550390 -0.000942653 -0.005784430 0.002158875 0.000334996 0.001282071 0.003530455 0.004657187 0.005011953 -0.003888130 0.003841797 -0.002516275 -0.004718440 -0.002626461 0.013349674 0.007291162 0.001583145 0.002436692 -0.002666231 -0.007060047 0.002554390 -0.003997545 -0.004096190 0.011361761 0.010546376 0.003118754 -0.005616397 0.003420862 -0.000852191 -0.003520333 0.005172166 0.000096530 0.007073939 -0.001104564 -0.000639229 -0.003908647 0.004595807 -0.000133944 0.004614098 0.003540659 0.004785291 0.005549823 0.003745561 -0.003518814 -0.006999582 0.003754431 -0.000493127 -0.000174904 -0.006143575 -0.000319462 -0.005772495 -0.002466862 -0.000704599 0.037158439 0.008891472 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -652.902158197865 -652.902205787154 -0.000047589289 -652.902338736495 -0.000132949340 -652.902338696546 0.000000039949 -652.902339224330 -0.000000527784 -652.902339279507 -0.000000055177 -652.902339311941 -0.000000032433 -652.902339313532 -0.000000001592 -652.902339313638 -0.000000000106 -652.902339313657 -0.000000000019 -652.902339313661 -0.000000000003 -652.902339314 11 6.494869536071e+02 -3.699617196367e+03 1.305865922034e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 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 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 -14.030642 -13.977142 -9.933705 -9.925329 -9.921240 -9.907709 -9.903093 -9.897369 -9.894188 -9.889232 -9.888844 -9.886143 -9.885776 -9.883020 -9.882695 -9.882586 -0.887375 -0.837621 -0.749678 -0.716077 -0.694140 -0.681033 -0.653872 -0.642270 -0.610817 -0.595927 -0.545763 -0.531348 -0.516468 -0.509043 -0.480905 -0.464373 -0.433304 -0.420726 -0.417705 -0.399184 -0.391161 -0.386248 -0.373095 -0.367644 -0.366381 -0.356468 -0.349365 -0.343594 -0.333349 -0.322429 -0.310483 -0.309026 -0.299627 -0.295772 -0.285896 -0.282538 -0.278164 -0.265830 -0.228699 -0.185956 -0.166983 -0.154349 -0.030780 0.001091 0.031242 0.057042 0.078181 0.084207 0.094111 0.106232 0.116991 0.120702 0.124400 0.133907 0.138245 0.144102 0.145523 0.147339 0.152725 0.153391 0.161097 0.165033 0.171456 0.184143 0.185931 0.189804 0.200568 0.205560 0.206496 0.219803 0.225284 0.234973 0.241469 0.248027 0.252622 0.258443 0.266843 0.272445 0.274817 0.280593 0.288181 0.298092 0.298937 0.310240 0.315627 0.330814 0.342566 0.345244 0.350460 0.361564 0.367774 0.370655 0.378997 0.383867 0.391101 0.399653 0.405854 0.413104 0.417389 0.426591 0.429286 0.436860 0.446164 0.457347 0.464660 0.468541 0.468853 0.478298 0.498162 0.509066 0.521109 0.539276 0.558224 0.583018 0.586787 0.593714 0.605445 0.617225 0.625676 0.640140 0.650709 0.665331 0.720272 0.733805 0.779969 0.815907 0.828729 0.832638 0.864206 0.871543 0.897429 0.915497 0.940753 0.951581 0.958339 0.970709 0.981626 0.995006 1.018205 1.031106 1.040449 1.044844 1.061743 1.070860 1.095251 1.106871 1.120932 1.155050 1.159405 1.169477 1.180788 1.194655 1.209197 1.228455 1.241825 1.258830 1.283880 1.305513 1.340054 1.393085 1.473388 1.496522 1.540378 1.597990 22.342432 22.510003 22.541612 22.581843 22.594610 22.602497 22.630567 22.633565 22.674404 22.697139 22.704223 22.714967 22.782121 22.821901 31.521093 31.559271 22.044940 22.048775 15.955930 15.953772 15.958120 15.958278 15.955869 15.957536 15.955327 15.952248 15.956722 15.953177 15.958142 15.955038 15.955725 15.957143 1.808372 1.677213 1.538396 1.614705 1.447240 1.483578 1.593646 1.590176 1.557307 1.481671 1.500322 1.511789 1.552671 1.388803 1.284449 1.397044 1.263693 1.150119 1.220275 1.303016 1.033192 1.123162 1.202196 1.279508 1.024124 1.302455 1.085893 1.139210 1.293432 1.292176 1.424034 1.400905 1.288307 1.456775 1.302625 1.385224 1.142701 1.206579 1.193282 1.307757 1.365221 1.653494 1.443975 1.547940 1.653102 1.227207 1.134330 1.069600 1.103818 1.196348 1.239547 1.170759 1.412364 1.193915 1.302550 1.187351 1.326289 1.053262 1.218645 1.155939 1.257215 1.170516 1.311852 1.165839 1.212786 1.270891 1.228304 1.520661 1.364921 1.526879 1.557595 1.218316 1.413795 1.111079 1.383924 1.423917 1.400309 1.198406 1.699829 1.518009 1.310074 1.462759 1.423130 1.588699 1.794436 1.519479 1.930361 1.642661 1.492901 1.785076 2.306786 1.433951 1.820428 1.798736 1.725760 2.093854 2.153099 1.799833 2.123316 2.053051 2.065667 1.793977 2.021793 1.686749 2.069494 1.854191 2.398899 1.866153 1.991141 2.656570 1.778605 1.864065 2.055436 2.362616 2.021621 2.049359 1.958972 1.812060 2.611641 2.808298 2.401871 2.096442 2.793076 2.955288 2.345485 2.403686 2.820469 2.645703 2.667430 2.739742 2.804463 2.868135 2.880108 2.991979 2.938871 2.965069 2.813409 2.753862 2.733395 2.864335 2.719779 2.706422 2.837455 2.660012 2.661642 2.578438 2.827825 2.629610 2.618191 2.703359 2.700790 2.791205 2.884990 2.688223 2.812461 2.835034 3.029144 2.732145 2.692250 3.127165 3.815577 3.020630 3.176558 3.722713 57.409246 57.410862 57.405996 57.407997 57.402825 57.403384 57.400977 57.393708 57.397937 57.387891 57.401135 57.392873 57.391719 57.384885 80.072390 80.073358 6.494869536071D+02 PT48884.200S Wed May 3 09:26:07 2017 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.074584 -0.448743 -0.241613 -0.503699 -0.464739 -0.394714 0.315210 0.127220 0.131382 -0.666920 0.186566 -0.382559 -0.804372 -0.387867 -0.281035 -0.221434 0.208577 0.252049 0.215028 0.216400 0.225139 0.175728 0.235898 0.229798 0.184229 0.238564 0.294387 0.242294 0.219707 0.249895 0.252198 0.227604 0.222118 0.222288 0.00000 -9.90771 -9.90309 -9.89737 -9.89419 -9.88923 -9.88884 -9.88614 -9.88578 -9.88302 -9.88269 -9.88259 -0.88738 -0.83762 -0.74968 -0.71608 -0.69414 -0.68103 -0.65387 -0.64227 -0.61082 -0.59593 -0.54576 -0.53135 -0.51647 -0.50904 -0.48090 -0.46437 -0.43330 -0.42073 -0.41771 -0.39918 -0.39116 -0.38625 -0.37309 -0.36764 -0.36638 -0.35647 -0.34937 -0.34359 -0.33335 -0.32243 -0.31048 -0.30903 -0.29963 -0.29577 -0.28590 -0.28254 -0.27816 -0.26583 -0.22870 -0.18596 -0.16698 -0.15435 -0.03078 0.00109 0.03124 0.05704 0.07818 0.08421 0.09411 0.10623 0.11699 0.12070 0.12440 0.13391 0.13824 0.14410 0.14552 0.14734 0.15273 0.15339 0.16110 0.16503 0.17146 0.18414 0.18593 0.18980 0.20057 0.20556 0.20650 0.21980 0.22528 0.23497 0.24147 0.24803 0.25262 0.25844 0.26684 0.27245 0.27482 0.28059 0.28818 0.29809 0.29894 0.31024 0.31563 0.33081 0.34257 0.34524 0.35046 0.36156 0.36777 0.37066 0.37900 0.38387 0.39110 0.39965 0.40585 0.41310 0.41739 0.42659 0.42929 0.43686 0.44616 0.45735 0.46466 0.46854 0.46885 0.47830 0.49816 0.50907 0.52111 0.53928 0.55822 0.58302 0.58679 0.59371 0.60544 0.61723 0.62568 0.64014 0.65071 0.66533 0.72027 0.73380 0.77997 0.81591 0.82873 0.83264 0.86421 0.87154 0.89743 0.91550 0.94075 0.95158 0.95834 0.97071 0.98163 0.99501 1.01820 1.03111 1.04045 1.04484 1.06174 1.07086 1.09525 1.10687 1.12093 1.15505 1.15940 1.16948 1.18079 1.19466 1.20920 1.22845 1.24182 1.25883 1.28388 1.30551 1.34005 1.39309 1.47339 1.49652 1.54038 1.59799 22.34243 22.51000 22.54161 22.58184 22.59461 22.60250 22.63057 22.63356 22.67440 22.69714 22.70422 22.71497 22.78212 22.82190 31.52109 31.55927 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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-0.44938 -0.32188 0.03544 -0.41378 -0.59300 0.12925 -0.72166 0.09349 -0.22888 -0.20116 0.09104 0.51976 -0.21101 -0.42519 -0.17086 -0.23534 -0.63420 0.05048 -0.01219 2.26265 -1.79983 1.26997 0.92873 0.38439 0.28182 -1.19435 0.54917 -0.08968 0.02474 1.60980 1.18132 0.15690 -1.78595 -2.01999 0.08044 -0.08426 -0.08785 0.05709 0.00926 -0.04663 -0.00669 -0.06550 -0.00819 -0.00853 0.01475 -0.02490 0.05110 -0.02463 -0.05930 0.00332 -0.08042 0.00204 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15945 0.83081 0.83360 0.77210 1.01205 1.08929 0.89816 0.21880 0.26459 0.04652 1.15912 0.83114 0.82299 0.74216 0.97999 0.98639 1.15817 0.14849 0.16401 0.46523 1.17437 0.81393 0.72581 0.65120 0.89096 0.87577 0.82325 0.06746 0.09023 0.02028 1.17432 0.81414 0.72560 0.63619 0.88785 0.88187 0.88103 0.17725 0.16003 0.16274 1.17431 0.81424 0.72565 0.61447 0.88675 0.90848 0.85821 0.14928 0.19094 0.09950 1.17437 0.81418 0.73397 0.61605 0.82196 0.92112 0.87674 0.11403 0.21641 0.11291 1.17426 0.81388 0.74068 0.41895 0.89695 0.88561 0.84396 -0.19153 -0.10412 0.25273 1.17430 0.81377 0.74721 0.48138 0.88859 0.92458 0.81091 -0.10830 -0.04636 0.21806 1.17437 0.81399 0.75208 0.38060 0.79166 0.93749 0.82991 -0.02455 0.00264 0.22103 1.17427 0.81434 0.73332 0.69557 0.95061 0.91380 0.81789 0.23026 0.20696 0.10940 1.17432 0.81393 0.75916 0.30126 0.95828 0.81055 0.82754 -0.08095 0.02964 0.20216 1.17437 0.81397 0.75120 0.56379 0.94265 0.91186 0.75869 0.11803 0.12187 0.23587 1.17416 0.81432 0.72137 0.70990 0.93105 0.88641 0.92468 0.23977 0.18621 0.21059 1.17432 0.81415 0.74402 0.53389 0.91254 0.91883 0.80153 0.12931 0.07887 0.26091 1.17439 0.81415 0.75022 0.53040 0.90437 0.92628 0.77845 -0.03981 0.16156 0.26441 1.17441 0.81418 0.75285 0.53116 0.92638 0.90304 0.77218 0.09632 -0.00229 0.25401 0.51554 0.30864 0.51548 0.23807 0.51591 0.27610 0.51515 0.28020 0.51600 0.25966 0.51222 0.31752 0.51741 0.25497 0.51354 0.26381 0.50847 0.31354 0.51122 0.23823 0.49525 0.20828 0.51245 0.22260 0.50790 0.25981 0.50748 0.25338 0.50935 0.24543 0.51557 0.26048 0.51668 0.26692 0.51659 0.26639 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.125360 -0.457682 -0.133273 -0.501018 -0.421828 -0.401734 0.268623 0.095867 0.120780 -0.646426 0.204109 -0.392295 -0.798469 -0.368390 -0.264424 -0.222241 0.175823 0.246447 0.207993 0.204650 0.224346 0.170260 0.227612 0.222651 0.177991 0.250558 0.296471 0.264950 0.232282 0.239147 0.245213 0.223950 0.216400 0.217017 0.00000 1.90239836e-01 1.18231800e+00 1.82806851e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4835 3.0052 0.4646 3.0791 -87.1884 -84.2847 -99.0420 -5.3314 0.3849 1.9663 2.9833 5.8870 -8.8703 -5.3314 0.3849 1.9663 -50.3975 14.6400 3.7532 -28.2811 9.6112 -0.7345 3.5394 -0.0536 3.4292 -2.5924 -2880.4279 -1312.8359 -594.6955 4.5504 -55.2116 2.8659 -47.5193 -91.9292 -64.5560 -678.2612 -628.9484 -343.8183 -2.1588 -22.9982 3.0097 0 -652.9023393 3.16E-9 2.114E-5 2.2180388,4.3768282,-6.594867,-3.9637386,0.2861288,1.4619252 C01 [X(C14H18N2)] 0.1902398 1.182318 0.1828069 @ -0.000064782 -0.000012618 -0.000015592 -0.000045887 0.000016030 -0.000040319 -0.000026950 0.000001095 0.000003962 0.000010517 -0.000004088 -0.000006878 -0.000021133 -0.000023717 -0.000001849 0.000083082 -0.000003875 0.000009050 -0.000010326 0.000030671 0.000023328 -0.000015842 -0.000033255 0.000020755 0.000104361 -0.000049296 -0.000051476 -0.000005139 0.000015174 -0.000018221 -0.000029066 -0.000015919 0.000019869 0.000002586 0.000031378 0.000006050 -0.000016556 0.000013751 0.000012645 0.000022711 -0.000008375 -0.000008264 0.000004919 0.000016412 0.000003195 0.000008222 0.000019529 0.000003361 0.000020273 0.000001197 -0.000001491 -0.000004255 -0.000007056 0.000005019 0.000004732 0.000011991 -0.000015149 0.000006287 0.000011533 -0.000003862 0.000001427 0.000004801 0.000001882 -0.000011240 -0.000004468 0.000004526 -0.000019700 -0.000014526 0.000008049 0.000014158 -0.000004198 0.000011273 -0.000005149 0.000006618 0.000001560 -0.000001446 -0.000006633 0.000003024 0.000002809 0.000002781 0.000022085 -0.000016361 -0.000002620 -0.000005443 0.000003449 -0.000006436 -0.000005244 0.000003550 -0.000002822 0.000005302 0.000005639 0.000008738 0.000000269 0.000000176 0.000006392 0.000000977 -0.000004702 0.000000516 0.000002775 -0.000000362 0.000001293 0.000004830 196.16319999999996 AuxInfo=1/0/N:13,10,15,16,5,12,14,4,6,9,8,11,3,7,2,1/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,14.3/rA:34NNCCCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s7;s2s7;s1;s2s8;s8;s9;s11;s12;s14s15;s3;s4;s4;s5;s5;s6;s6;s10;s10;s10;s2;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000029442 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.16319999999996 0 1 AuxInfo=1/0/N:13,10,15,16,5,12,14,4,6,9,8,11,3,7,2,1/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,14.3/rA:34NNCCCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s7;s2s7;s1;s2s8;s8;s9;s11;s12;s14s15;s3;s4;s4;s5;s5;s6;s6;s10;s10;s10;s2;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31465.inp" -scrdir="/scratch/" chk=000029442-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 000029442 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000190 0.000051 0.108531 0.029172 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.627331e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1091.3619777775 196 456 196 58 58 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 34 34 34 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 0 196.16319999999996 AuxInfo=1/0/N:13,10,15,16,5,12,14,4,6,9,8,11,3,7,2,1/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,14.3/rA:34NNCCCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s7;s2s7;s1;s2s8;s8;s9;s11;s12;s14s15;s3;s4;s4;s5;s5;s6;s6;s10;s10;s10;s2;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.707206 0.000000 1.495605 3.746851 0.000000 2.380297 4.660991 1.562741 0.000000 2.389049 6.036212 2.483320 1.564075 0.000000 1.481223 6.008374 2.361431 2.463898 1.552540 0.000000 2.508890 2.284668 1.506315 2.588171 3.809865 3.735636 0.000000 3.145453 2.281852 2.645566 3.374236 4.477620 4.451477 1.457593 0.000000 3.737070 1.409484 2.596543 3.636116 4.980091 4.917041 1.400796 2.298295 0.000000 1.469580 4.903243 2.501318 3.756014 3.757108 2.487111 3.084390 3.676040 4.014008 0.000000 4.465916 1.399697 3.797548 4.568455 5.821629 5.813625 2.334905 1.439293 2.298616 4.765709 0.000000 3.324968 3.618001 3.340119 3.740529 4.488944 4.480200 2.647321 1.420844 3.704119 3.954724 2.462132 0.000000 4.522100 2.523517 3.288536 4.270572 5.555970 5.476121 2.645170 3.783564 1.503504 4.670381 3.715807 5.168502 0.000000 5.583027 2.552358 5.089603 5.733073 6.912797 6.929275 3.688430 2.500581 3.682852 5.835643 1.411567 2.885198 5.036754 0.000000 4.689529 4.173987 4.728524 5.067942 5.806840 5.828864 3.860280 2.437424 4.665112 5.168321 2.796144 1.409363 6.168312 2.470214 0.000000 5.652605 3.766214 5.446528 5.918211 6.884178 6.914169 4.263336 2.835959 4.658493 5.986435 2.411389 2.470993 6.115921 1.410906 1.426387 0.000000 2.149821 4.066655 1.124403 2.188186 2.952391 2.694861 2.148128 3.525157 2.711886 2.745701 4.458013 4.395445 2.851876 5.830901 5.759547 6.359953 0.000000 2.898198 4.493190 2.192350 1.102659 2.213629 3.194461 2.662378 2.980654 3.759676 4.286017 4.149029 3.126662 4.661287 5.140789 4.322290 5.188306 3.061350 0.000000 3.306876 4.877581 2.208911 1.103997 2.237452 3.258202 3.086075 4.048122 3.780308 4.564006 5.033548 4.621308 4.088584 6.248922 5.896183 6.597060 2.377740 1.781214 0.000000 3.300704 6.812035 3.245726 2.232779 1.104232 2.207356 4.637443 5.453281 5.660264 4.544593 6.738274 5.558973 6.001471 7.880147 6.874403 7.917711 3.400366 2.985527 2.414883 0.000000 2.942521 6.516106 3.240970 2.205886 1.103387 2.198905 4.355506 4.699205 5.627171 4.324902 6.080840 4.386068 6.387279 7.005943 5.568123 6.764925 3.919693 2.344604 2.958770 1.782202 0.000000 2.160583 6.407529 2.761814 3.019630 2.204506 1.122561 4.205954 5.166168 5.177447 2.726557 6.432201 5.405967 5.437635 7.646122 6.782718 7.776945 2.618674 3.956951 3.522626 2.383309 3.063664 0.000000 2.138281 6.815849 3.336593 3.388121 2.232929 1.104884 4.576050 5.060198 5.827029 2.832928 6.461969 4.812715 6.483019 7.452284 6.051231 7.255189 3.753650 3.928235 4.249402 2.820103 2.419838 1.798328 0.000000 2.116451 5.835430 3.444408 4.490229 4.174704 2.757145 4.053129 4.404034 5.054805 1.104807 5.530457 4.370005 5.767563 6.448555 5.460359 6.399594 3.765029 4.949397 5.385225 4.958864 4.558064 3.060055 2.653215 0.000000 2.168799 5.259626 2.836256 4.132718 4.117971 2.808874 3.548232 4.435216 4.206926 1.121165 5.398501 4.934042 4.496582 6.572363 6.175128 6.890471 2.611751 4.864429 4.735987 4.689191 4.878373 2.577580 3.279252 1.801268 0.000000 2.112229 4.161913 2.749339 4.163570 4.493533 3.426674 2.744718 3.117993 3.502889 1.103494 3.994476 3.526710 4.311632 4.995225 4.602157 5.233386 3.081095 4.514402 4.953047 5.361919 5.003593 3.747879 3.807047 1.788382 1.802260 0.000000 5.674326 1.017705 4.677098 5.577583 6.989172 6.966351 3.260162 3.267366 2.157082 5.774725 2.156611 4.548312 2.779431 2.917213 4.933570 4.281832 4.865459 5.421666 5.681194 7.716365 7.497890 7.298765 7.795348 6.713389 6.037562 4.985092 0.000000 2.772155 4.459875 3.141506 3.351102 3.748193 3.708707 2.969042 2.178384 4.251263 3.580448 3.454894 1.094136 5.611669 3.978977 2.190885 3.469803 4.245720 2.811296 4.367230 4.844386 3.512386 4.730509 3.891953 3.834522 4.617552 3.441763 5.441065 0.000000 5.152510 2.823295 4.109287 5.261295 6.462297 6.186749 3.388108 4.381259 2.172458 4.999096 4.105267 5.770805 1.107481 5.316350 6.671192 6.483761 3.621193 5.663339 5.148237 6.926783 7.307192 6.077029 7.139097 6.055812 4.721030 4.506574 2.805457 6.278603 0.000000 5.344276 2.894403 3.971826 4.633545 6.025422 6.189287 3.331853 4.358673 2.175094 5.669865 4.140447 5.739302 1.107781 5.369784 6.663684 6.511080 3.564370 4.934536 4.228490 6.372844 6.829565 6.160022 7.237833 6.771008 5.516313 5.348935 2.934093 6.230306 1.786012 0.000000 4.104965 3.434418 2.911737 3.873470 4.978718 4.839126 2.813793 4.182092 2.152702 4.276067 4.448458 5.459497 1.101942 5.833835 6.619043 6.776799 2.150830 4.504026 3.623146 5.292578 5.921236 4.626313 5.880070 5.372389 3.919576 4.166594 3.834853 5.697069 1.783162 1.781232 0.000000 6.571917 2.898961 5.991771 6.666835 7.917593 7.938337 4.527609 3.498186 4.230762 6.739117 2.195858 3.981375 5.409947 1.096193 3.466820 2.186417 6.631647 6.095695 7.084691 8.852259 8.051014 8.600255 8.497748 7.381050 7.397938 5.836602 2.876472 5.075097 5.545517 5.630067 6.328752 0.000000 5.221172 5.268932 5.470453 5.663046 6.181363 6.211818 4.794388 3.432977 5.707121 5.720115 3.891943 2.171710 7.206006 3.451787 1.096019 2.180968 6.547131 4.870669 6.556003 7.252153 5.763414 7.238398 6.257427 5.827694 6.791329 5.254693 6.025064 2.525417 7.725886 7.711511 7.593326 4.358221 0.000000 6.685949 4.698106 6.534749 6.957160 7.882493 7.924694 5.357676 3.931831 5.695613 6.979307 3.410173 3.454592 7.124980 2.170906 2.185159 1.096065 7.455546 6.174292 7.633877 8.921437 7.684446 8.816738 8.198509 7.313703 7.905356 6.204537 5.075441 4.366004 7.439185 7.476651 7.830992 2.512698 2.498953 0.000000 C14H18N2 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 0 196.16319999999996 AuxInfo=1/0/N:13,10,15,16,5,12,14,4,6,9,8,11,3,7,2,1/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,14.3/rA:34NNCCCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s7;s2s7;s1;s2s8;s8;s9;s11;s12;s14s15;s3;s4;s4;s5;s5;s6;s6;s10;s10;s10;s2;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7897178 0.4121358 0.3237295 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= 8778 NPrTT= 44346 LenC2= 8230 LenP2D= 27480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.32D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -652.613904164078 -652.678812173764 -0.064908009686 -652.836805515429 -0.157993341665 -652.371275123083 0.465530392346 -652.849996721130 -0.478721598047 -652.902287591094 -0.052290869964 -652.902542856172 -0.000255265079 -652.902574055443 -0.000031199271 -652.902582777352 -0.000008721909 -652.902282198077 0.000300579276 -652.902282693455 -0.000000495378 -652.902282616728 0.000000076727 -652.902282914603 -0.000000297875 -652.902282929741 -0.000000015138 -652.902282930897 -0.000000001156 -652.902282931124 -0.000000000226 -652.902282931094 0.000000000030 -652.902282931 17 6.494872436398e+02 -3.699617854199e+03 1.305866349851e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 402653184 MDV= 216146168 LenX= 216146168 LenY= 216107311 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203011. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.00D-15 1.00D-09 XBig12= 4.05D+02 1.28D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.00D-15 1.00D-09 XBig12= 9.56D+01 1.55D+00. 102 vectors produced by pass 2 Test12= 8.00D-15 1.00D-09 XBig12= 5.68D-01 7.20D-02. 102 vectors produced by pass 3 Test12= 8.00D-15 1.00D-09 XBig12= 1.48D-04 8.52D-04. 55 vectors produced by pass 4 Test12= 8.00D-15 1.00D-09 XBig12= 1.82D-08 1.40D-05. 3 vectors produced by pass 5 Test12= 8.00D-15 1.00D-09 XBig12= 1.20D-12 8.57D-08. 2 vectors produced by pass 6 Test12= 8.00D-15 1.00D-09 XBig12= 6.82D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 468 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.500 -9.673 186.539 1.977 0.303 106.486 331.527 -15.554 381.297 4.002 1.358 163.341 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2211.300S Wed May 3 09:35:37 2017 -14.03063 -13.97711 -9.93371 -9.92532 -9.92123 -9.90770 -9.90310 -9.89736 -9.89418 -9.88921 -9.88884 -9.88614 -9.88577 -9.88302 -9.88269 -9.88259 -0.88737 -0.83761 -0.74967 -0.71607 -0.69414 -0.68103 -0.65387 -0.64227 -0.61082 -0.59592 -0.54576 -0.53134 -0.51647 -0.50904 -0.48090 -0.46437 -0.43330 -0.42073 -0.41770 -0.39918 -0.39116 -0.38624 -0.37309 -0.36764 -0.36638 -0.35647 -0.34936 -0.34359 -0.33335 -0.32243 -0.31048 -0.30902 -0.29962 -0.29577 -0.28589 -0.28254 -0.27816 -0.26583 -0.22869 -0.18595 -0.16698 -0.15433 -0.03077 0.00109 0.03125 0.05705 0.07818 0.08422 0.09411 0.10623 0.11698 0.12070 0.12441 0.13391 0.13824 0.14410 0.14553 0.14735 0.15273 0.15341 0.16109 0.16504 0.17146 0.18413 0.18593 0.18980 0.20059 0.20557 0.20651 0.21980 0.22529 0.23498 0.24148 0.24804 0.25261 0.25842 0.26689 0.27245 0.27482 0.28061 0.28819 0.29811 0.29899 0.31025 0.31566 0.33086 0.34259 0.34527 0.35046 0.36158 0.36779 0.37072 0.37900 0.38388 0.39113 0.39968 0.40587 0.41314 0.41738 0.42660 0.42930 0.43688 0.44617 0.45737 0.46470 0.46858 0.46884 0.47832 0.49817 0.50906 0.52113 0.53929 0.55826 0.58300 0.58678 0.59370 0.60546 0.61725 0.62568 0.64015 0.65070 0.66533 0.72029 0.73381 0.77998 0.81595 0.82873 0.83268 0.86425 0.87154 0.89744 0.91550 0.94075 0.95159 0.95839 0.97072 0.98162 0.99500 1.01823 1.03113 1.04045 1.04485 1.06177 1.07086 1.09527 1.10687 1.12099 1.15505 1.15940 1.16949 1.18078 1.19471 1.20919 1.22847 1.24183 1.25886 1.28390 1.30555 1.34004 1.39312 1.47339 1.49651 1.54038 1.59803 22.34244 22.51000 22.54162 22.58185 22.59461 22.60250 22.63057 22.63356 22.67441 22.69715 22.70423 22.71498 22.78212 22.82191 31.52110 31.55930 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.125361 -0.457792 -0.133366 -0.501078 -0.421855 -0.401466 0.268446 0.096082 0.121025 -0.646432 0.204263 -0.392325 -0.798585 -0.368428 -0.264544 -0.222262 0.175801 0.246425 0.208046 0.204633 0.224345 0.170278 0.227495 0.222641 0.177999 0.250564 0.296473 0.264818 0.232323 0.239174 0.245255 0.223957 0.216435 0.217014 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 N N C C C C C C C C C C C C C C -0.125361 -0.161319 0.042436 -0.046606 0.007123 -0.003693 0.268446 0.096082 0.121025 0.004771 0.204263 -0.127506 -0.081833 -0.144471 -0.048109 -0.005248 0.00000 -1.20561801e-01 1.20507886e+00 2.35351381e-02 1.94499938e+02 -9.67277078e+00 1.86538944e+02 1.97720466e+00 3.02793704e-01 1.06485666e+02 -9.9969 -8.0487 -0.0004 0.0000 0.0004 3.7957 34.9240 57.7212 75.0068 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 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 34.8555 57.6888 74.9898 87.5463 114.4749 125.3112 154.8847 190.8966 221.2108 233.2669 279.1995 291.3090 309.6886 364.1105 423.6140 433.2997 478.1325 494.8837 501.8655 557.2258 578.2487 596.6279 624.6772 655.9300 661.7362 719.6303 751.0804 763.1086 782.6731 854.5521 854.9965 868.2033 886.1172 916.3476 934.4611 941.7822 964.9370 975.1041 991.8945 1010.6454 1037.0794 1040.9516 1046.6031 1086.1200 1102.9997 1107.6688 1142.0279 1149.5105 1167.9730 1181.4036 1200.9270 1213.0454 1232.9806 1243.0809 1250.6520 1255.9485 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