Gaussian 09 GINC-KIMIK2098 CBGUSER 000146665 EM64L-G09RevD.01 20-Jul-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 380.2198999999997 0 1 AuxInfo=1/0/N:24,27,28,29,20,19,15,18,26,16,12,11,13,17,21,22,23,10,9,25,14,5,4,6,7,8,2,3,1/E:(2,3)(5,6)(16,17)(24,25)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.1,23.1/rA:49OOOO1O1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s1s11;s1s4s10;s11;s5s10;s2s15;s13;s12;s12;s3s17s18;s6s20;s7s19;s16;s8s22s23;s2s3;s6;s7;s8;s9;s10;s15;s19;s20;s18;s24;s24;s24;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16714.inp" -scrdir="/scratch/" chk=000146665.chk nprocshared=8 mem=21GB #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 000146665 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 5 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 12 12 13 15 15 16 17 18 18 19 19 20 20 22 23 24 24 24 26 26 27 27 27 28 28 28 29 29 29 13 14 17 26 21 26 14 16 22 27 23 28 25 29 10 11 12 30 14 16 31 13 15 19 20 18 17 32 24 21 21 35 23 33 22 34 25 25 36 37 38 39 40 41 42 43 44 45 46 47 48 49 1.4106 1.3875 1.3616 1.4422 1.3604 1.4421 1.2268 1.2301 1.3623 1.4263 1.3622 1.4262 1.3635 1.4256 1.5439 1.5175 1.5273 1.1005 1.515 1.5053 1.0987 1.4081 1.4057 1.3897 1.3896 1.3986 1.383 1.0848 1.5047 1.3746 1.3763 1.0841 1.395 1.0868 1.3948 1.0868 1.3949 1.3948 1.0929 1.0918 1.0937 1.096 1.0961 1.0934 1.0948 1.0943 1.0945 1.0947 1.0934 1.0939 1.0958 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 13 17 21 22 23 25 10 10 10 11 11 12 9 9 9 14 14 16 9 9 13 9 9 19 1 1 11 1 1 4 11 11 17 5 5 10 2 2 15 13 13 21 12 12 23 12 12 22 3 3 17 6 6 20 7 7 19 16 16 16 36 36 37 8 8 22 2 2 2 3 3 39 6 6 6 41 41 42 7 7 7 44 44 45 8 8 8 47 47 48 1 2 3 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 14 26 26 27 28 29 11 12 30 12 30 30 14 16 31 16 31 31 13 15 15 19 20 20 11 18 18 4 10 10 17 32 32 10 24 24 15 21 21 21 35 35 23 33 33 22 34 34 17 18 18 20 25 25 19 25 25 36 37 38 37 38 38 22 23 23 3 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 121.9438 101.0051 100.9936 117.0258 117.0292 116.9896 109.7413 110.8662 108.285 114.0068 105.2528 108.3885 111.7137 109.9978 110.9695 110.9257 105.1488 107.9327 119.0069 122.7147 118.196 119.6223 119.6355 120.7422 121.4754 115.822 122.6166 121.2378 114.8132 123.7726 118.5471 121.8411 119.6117 121.6434 121.632 116.7245 125.7206 112.289 121.9891 117.0512 121.5039 121.4376 119.6259 120.7536 119.6204 119.6339 121.0863 119.2787 112.4035 126.0422 121.5469 119.4111 120.5909 119.998 119.4013 120.6005 119.9982 109.5836 110.169 109.5371 110.2116 108.6391 108.6717 119.9938 120.0044 120.0018 113.3069 108.662 108.6819 108.6677 108.689 108.7467 108.2595 110.4799 110.6893 108.6487 108.6511 110.0485 110.4793 110.6505 108.2508 110.0828 108.6804 108.6335 107.9009 112.2518 110.0686 108.1139 107.9862 110.3749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 14 14 13 13 26 26 17 17 17 26 26 21 21 21 27 27 22 22 22 28 28 23 23 23 29 29 25 25 25 11 11 11 12 12 12 30 30 30 10 10 12 12 30 30 10 10 11 11 30 30 9 9 16 16 31 31 9 9 14 14 31 31 9 9 15 15 9 9 13 13 9 9 20 20 9 9 19 19 1 1 11 11 11 11 32 32 5 5 5 10 10 10 2 2 15 15 13 13 35 35 12 12 33 33 12 12 34 34 6 6 20 20 7 7 19 19 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 13 13 14 14 17 17 26 26 26 21 21 26 26 26 22 22 27 27 27 23 23 28 28 28 25 25 29 29 29 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 13 13 13 13 15 15 15 15 19 19 19 19 20 20 20 20 18 18 18 18 17 17 17 17 24 24 24 24 24 24 21 21 21 21 21 21 21 21 23 23 23 23 22 22 22 22 25 25 25 25 25 25 25 25 11 18 4 10 15 21 3 39 40 17 18 2 39 40 20 25 41 42 43 19 25 44 45 46 22 23 47 48 49 14 16 31 14 16 31 14 16 31 13 15 13 15 13 15 19 20 19 20 19 20 1 4 1 4 1 4 5 24 5 24 5 24 1 18 1 18 17 32 17 32 23 33 23 33 22 34 22 34 21 35 21 35 2 21 2 21 36 37 38 36 37 38 3 18 3 18 3 17 3 17 7 25 7 25 6 25 6 25 8 23 8 23 8 22 8 22 -8.9757 174.31 167.5145 -17.1368 -179.8881 -0.3008 0.452 121.34 -120.4771 0.2182 179.227 -0.4213 -121.3061 120.5038 -90.0116 89.998 -179.9331 61.2075 -60.9482 -90.027 89.9971 61.869 -60.3033 -179.2385 -119.9868 59.994 145.6031 26.5794 -96.7852 -50.8092 -174.4529 66.1821 -177.635 58.7213 -60.6437 63.581 -60.0627 -179.4277 27.0461 -156.3179 152.0822 -31.2818 -89.2725 87.3634 -118.3207 61.6818 117.2435 -62.754 0.4007 -179.5968 47.3423 -137.4423 170.4605 -14.3241 -73.1141 102.1013 60.1051 -120.0063 -63.9967 115.892 -178.6931 1.1955 2.7718 179.2601 -174.0169 2.4714 -179.2373 0.664 -2.5754 177.3259 -179.9944 0.0893 0.0031 -179.9132 179.9902 0.3687 -0.0072 -179.6287 175.8895 -3.1403 -0.7835 -179.8134 -179.3144 1.1358 0.782 -178.7677 120.5198 -118.0586 1.429 -59.3689 62.0528 -178.4596 0.057 -179.0026 179.662 0.6024 -179.7037 -0.779 -0.6732 178.2516 -179.9678 0.0082 -0.0505 179.9255 -179.9904 0.0 -0.3621 179.6284 -0.0176 -179.9984 179.9921 0.0113 -0.0205 179.9603 -179.9962 -0.0154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 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= 23005 NPrTT= 119010 LenC2= 19131 LenP2D= 58627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 2.15D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 69 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00249 0.00314 0.00336 0.00395 0.00528 0.00627 0.00726 0.00863 0.01220 0.01362 0.01433 0.01545 0.01640 0.01772 0.01967 0.02152 0.02166 0.02176 0.02194 0.02202 0.02208 0.02258 0.02314 0.02342 0.02348 0.02376 0.02554 0.02710 0.02858 0.03125 0.03553 0.03836 0.04180 0.05047 0.05915 0.06011 0.06700 0.07021 0.07294 0.07581 0.09216 0.09623 0.09973 0.10319 0.10603 0.10761 0.10834 0.11620 0.11867 0.13931 0.14481 0.14905 0.15596 0.15794 0.15915 0.15964 0.15989 0.16003 0.16038 0.16114 0.16211 0.16287 0.16334 0.16443 0.16788 0.17368 0.17721 0.19214 0.20476 0.22351 0.22916 0.23165 0.23620 0.23765 0.24363 0.24471 0.24680 0.24778 0.24847 0.24912 0.25002 0.25074 0.25350 0.26399 0.26457 0.27300 0.27876 0.29112 0.29983 0.30144 0.31313 0.31542 0.31816 0.32277 0.33599 0.33766 0.33801 0.34019 0.34088 0.34153 0.34272 0.34300 0.34337 0.34411 0.34507 0.34526 0.34564 0.34647 0.34800 0.35069 0.35191 0.35318 0.35487 0.35503 0.36087 0.38244 0.38537 0.39207 0.40920 0.41824 0.42192 0.42444 0.42615 0.43422 0.44275 0.45055 0.45921 0.47169 0.47265 0.47649 0.47745 0.48277 0.49560 0.49690 0.52566 0.53260 0.53929 0.58416 0.90427 0.91700 RFO step: Lambda=-3.31847579D-08. 1 2 3 0.00176787 0.00000141 0.00000000 0.00000077 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.70031 2.65995 2.68135 2.80946 2.67262 2.81549 2.35067 2.37163 2.65663 2.79798 2.66926 2.80056 2.67604 2.80764 2.94988 2.88714 2.89415 2.09614 2.90812 2.94871 2.09681 2.67177 2.69216 2.66986 2.67624 2.67781 2.63354 2.06395 2.85706 2.66890 2.63235 2.06201 2.66732 2.06756 2.66879 2.07004 2.69239 2.68981 2.08953 2.09228 2.07953 2.08022 2.08992 2.07968 2.08262 2.09219 2.09101 2.08681 2.07956 2.07995 2.08885 2.08739 2.12349 1.83497 1.83324 2.04630 2.01389 1.98098 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2.11921 2.09125 2.15198 2.03994 2.22698 1.92421 2.13152 2.02094 2.10883 2.15339 2.10068 2.11517 2.06718 2.11158 2.12022 2.05131 1.93103 2.22813 2.12361 2.03890 2.14851 2.09284 2.05721 2.11718 2.10605 1.90610 1.92150 1.92884 1.87597 1.91706 1.91361 2.09113 2.11808 2.07398 1.87788 1.90323 1.90467 1.90072 1.89977 1.97516 1.83122 1.93650 1.91922 1.93479 1.91662 1.92360 1.91893 1.93789 1.83662 1.92056 1.91692 1.93140 1.84087 1.91897 1.92676 1.92202 1.92937 1.92433 -0.28967 2.89266 -3.11075 0.00716 3.04973 -0.12502 0.19594 2.25494 -1.86271 0.11983 -3.05291 -0.19401 -2.25463 1.86780 2.27048 -0.95352 3.12858 1.03814 -1.09450 -2.12272 1.09800 1.12066 -1.00887 -3.09920 -1.92981 1.21183 -3.11434 1.09710 -1.02982 -0.77268 -2.90223 1.29522 -2.97894 1.17470 -0.91103 1.27866 -0.85089 -2.93662 0.52892 -2.67985 2.69605 -0.51271 -1.49604 1.57837 -1.96457 1.18170 2.14637 -0.99055 0.04531 -3.09161 0.53384 -2.63324 2.69250 -0.47458 -1.57012 1.54598 0.52826 -2.61927 -1.66878 1.46688 2.62466 -0.52286 -0.01214 3.08465 -3.08904 0.00775 -3.08576 0.06164 -0.01074 3.13666 3.12736 0.00503 -0.01885 -3.14118 -3.11114 0.04375 0.03507 -3.09323 3.09975 -0.03386 -0.00008 -3.13369 3.11156 0.00670 -0.03589 -3.14074 2.12932 -2.09799 0.01854 -1.00612 1.04976 -3.11689 0.00317 -3.10945 3.11374 0.00112 -3.11176 -0.00442 0.02162 3.12896 -3.09387 -0.03088 0.02898 3.09197 3.06042 -0.00153 -0.09396 3.12728 0.03739 -3.10425 3.09412 -0.04751 -0.01752 3.12411 -3.07778 0.06385 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.008384 0.001768 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.145189e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 5 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 12 12 13 15 15 16 17 18 18 19 19 20 20 22 23 24 24 24 26 26 27 27 27 28 28 28 29 29 29 13 14 17 26 21 26 14 16 22 27 23 28 25 29 10 11 12 30 14 16 31 13 15 19 20 18 17 32 24 21 21 35 23 33 22 34 25 25 36 37 38 39 40 41 42 43 44 45 46 47 48 49 1.4289 1.4076 1.4189 1.4867 1.4143 1.4899 1.2439 1.255 1.4058 1.4806 1.4125 1.482 1.4161 1.4857 1.561 1.5278 1.5315 1.1092 1.5389 1.5604 1.1096 1.4138 1.4246 1.4128 1.4162 1.417 1.3936 1.0922 1.5119 1.4123 1.393 1.0912 1.4115 1.0941 1.4123 1.0954 1.4248 1.4234 1.1057 1.1072 1.1004 1.1008 1.1059 1.1005 1.1021 1.1071 1.1065 1.1043 1.1005 1.1007 1.1054 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 13 17 21 22 23 25 10 10 10 11 11 12 9 9 9 14 14 16 9 9 13 9 9 19 1 1 11 1 1 4 11 11 17 5 5 10 2 2 15 13 13 21 12 12 23 12 12 22 3 3 17 6 6 20 7 7 19 16 16 16 36 36 37 8 8 22 2 2 2 3 3 39 6 6 6 41 41 42 7 7 7 44 44 45 8 8 8 47 47 48 1 2 3 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 14 26 26 27 28 29 11 12 30 12 30 30 14 16 31 16 31 31 13 15 15 19 20 20 11 18 18 4 10 10 17 32 32 10 24 24 15 21 21 21 35 35 23 33 33 22 34 34 17 18 18 20 25 25 19 25 25 36 37 38 37 38 38 22 23 23 3 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 121.6673 105.1359 105.0369 117.2442 115.3874 113.5018 110.4223 109.9006 106.1622 113.8414 108.5973 107.5815 114.4403 110.7999 109.4419 107.707 105.7622 108.4259 119.3526 122.1159 118.4238 120.3934 120.4656 119.1404 121.7588 114.2226 123.9742 117.9892 117.0915 124.9041 118.0076 120.5702 121.4214 119.8189 123.3016 116.8786 127.5976 110.247 122.1272 115.7904 120.828 123.3799 120.3621 121.1896 118.4392 120.983 121.4814 117.5314 110.6376 127.6637 121.674 116.8292 123.0902 119.9131 117.8726 121.3023 120.6681 109.2199 110.0901 110.5116 107.4917 109.8378 109.6357 119.811 121.3609 118.8281 107.5906 109.0469 109.1299 108.9035 108.85 113.1701 104.9232 110.9535 109.967 110.8441 109.8237 110.2104 109.9469 111.0321 105.2334 110.0385 109.8315 110.6602 105.4778 109.9411 110.3941 110.1239 110.5488 110.2571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 14 14 13 13 26 26 17 17 17 26 26 21 21 21 27 27 22 22 22 28 28 23 23 23 29 29 25 25 25 11 11 11 12 12 12 30 30 30 10 10 12 12 30 30 10 10 11 11 30 30 9 9 16 16 31 31 9 9 14 14 31 31 9 9 15 15 9 9 13 13 9 9 20 20 9 9 19 19 1 1 11 11 11 11 32 32 5 5 5 10 10 10 2 2 15 15 13 13 35 35 12 12 33 33 12 12 34 34 6 6 20 20 7 7 19 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 13 13 14 14 17 17 26 26 26 21 21 26 26 26 22 22 27 27 27 23 23 28 28 28 25 25 29 29 29 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 13 13 13 13 15 15 15 15 19 19 19 19 20 20 20 20 18 18 18 18 17 17 17 17 24 24 24 24 24 24 21 21 21 21 21 21 21 21 23 23 23 23 22 22 22 22 25 25 25 25 25 25 25 11 18 4 10 15 21 3 39 40 17 18 2 39 40 20 25 41 42 43 19 25 44 45 46 22 23 47 48 49 14 16 31 14 16 31 14 16 31 13 15 13 15 13 15 19 20 19 20 19 20 1 4 1 4 1 4 5 24 5 24 5 24 1 18 1 18 17 32 17 32 23 33 23 33 22 34 22 34 21 35 21 35 2 21 2 21 36 37 38 36 37 38 3 18 3 18 3 17 3 17 7 25 7 25 6 25 6 25 8 23 8 23 8 22 8 -16.6375 165.6963 -178.2294 0.4217 174.6846 -7.2349 11.3415 129.3113 -106.6098 6.9378 -174.8649 -11.231 -129.2935 106.9012 130.0543 -54.6626 179.2617 59.5008 -62.6885 -121.5844 62.9422 64.2209 -57.7902 -177.5577 -110.6279 69.3804 -178.4009 62.8986 -58.9605 -44.3366 -166.3428 74.1428 -170.7422 67.2515 -52.2629 73.1935 -48.8127 -168.3271 30.3458 -153.4873 154.5156 -29.3175 -85.6737 90.4932 -112.6371 67.6433 122.9124 -56.8072 2.5292 -177.1904 30.6285 -150.8239 154.3086 -27.1438 -89.9138 88.6337 30.2451 -150.0819 -95.6201 84.0529 150.3676 -29.9593 -0.6843 176.7491 -176.9929 0.4405 -176.8159 3.514 -0.6148 179.7151 179.1952 0.3109 -1.0814 -179.9658 -178.2733 2.4864 2.0036 -177.2367 177.6069 -1.9365 -0.0003 -179.5436 178.2597 0.3863 -2.0732 -179.9465 122.0579 -120.1384 1.1177 -57.6026 60.201 -178.5429 0.1815 -178.1418 178.3857 0.0624 -178.2726 -0.2548 1.2579 179.2756 -177.2644 -1.7609 1.6502 177.1537 175.3597 -0.0814 -5.371 179.188 2.1432 -177.865 177.2867 -2.7214 -1.0102 178.998 -176.3578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.2198999999997 AuxInfo=1/0/N:24,27,28,29,20,19,15,18,26,16,12,11,13,17,21,22,23,10,9,25,14,5,4,6,7,8,2,3,1/E:(2,3)(5,6)(16,17)(24,25)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.1,23.1/rA:49OOOO1O1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s1s11;s1s4s10;s11;s5s10;s2s15;s13;s12;s12;s3s17s18;s6s20;s7s19;s16;s8s22s23;s2s3;s6;s7;s8;s9;s10;s15;s19;s20;s18;s24;s24;s24;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.489259 0.000000 4.815071 2.409474 0.000000 2.279455 7.576301 7.090104 0.000000 4.258413 7.936713 8.360354 3.043139 0.000000 7.003838 6.684929 8.059277 7.625045 6.422301 0.000000 7.779777 7.525693 9.328236 7.937755 5.440718 4.789461 0.000000 8.378720 7.699733 9.518382 8.739363 6.660454 2.769753 2.770098 0.000000 2.883831 5.004200 5.652333 3.593833 2.976910 4.902828 4.902645 5.670126 0.000000 2.446422 6.149562 6.348258 2.422197 2.392019 5.277362 5.865279 6.385268 1.543923 0.000000 2.459033 3.687400 4.134981 4.085856 4.359097 5.346317 5.887449 6.438455 1.517523 2.503866 0.000000 4.319607 5.285809 6.435903 4.866391 3.477983 3.647141 3.647080 4.142792 1.527334 2.529089 2.553736 0.000000 1.410613 4.085909 3.662476 3.557865 4.816270 6.377234 7.242303 7.741578 2.521515 2.801598 1.408114 3.802862 0.000000 1.387520 6.407545 6.074271 1.226842 3.007514 6.673281 7.188592 7.871740 2.531773 1.515050 2.886056 3.878983 2.446662 0.000000 3.719710 2.442381 3.578055 5.484467 5.511545 5.272519 5.787740 6.226438 2.566040 3.806743 1.405680 2.987798 2.414368 4.289177 0.000000 3.741446 7.451181 7.815502 2.777889 1.230087 5.550993 5.526568 6.238994 2.497814 1.505264 3.830704 2.952203 4.257720 2.488016 5.032219 0.000000 4.139825 1.361588 2.272791 6.217170 6.720607 6.200936 7.059375 7.352810 3.813278 4.861878 2.397186 4.342866 2.732571 5.049228 1.382956 6.211930 0.000000 2.380037 3.568665 2.438905 4.658134 6.201657 7.188080 8.314334 8.692884 3.830571 4.172767 2.462094 4.974806 1.398595 3.674959 2.827282 5.644441 2.400651 0.000000 5.402315 5.935884 7.363736 5.721329 3.687288 4.151981 2.380633 3.660919 2.522323 3.582556 3.596151 1.389662 4.904943 4.869722 3.794347 3.569738 5.162669 6.055063 0.000000 4.837226 5.404864 6.565026 5.502430 4.412157 2.380662 4.151836 3.660697 2.522475 3.086904 3.141190 1.389645 4.256360 4.484404 3.394835 3.588452 4.573248 5.278166 2.415900 0.000000 3.630908 2.272229 1.360432 5.882081 7.008594 7.072843 8.196100 8.481766 4.300049 5.006706 2.783840 5.153760 2.366655 4.809702 2.411649 6.463490 1.374554 1.376291 6.123411 5.371054 0.000000 6.231905 6.152205 7.598724 6.789869 5.330528 1.362292 3.664272 2.388761 3.806030 4.380253 4.439809 2.406951 5.613328 5.830125 4.433474 4.596979 5.554320 6.561410 2.789737 1.394811 6.496931 0.000000 6.680174 6.623717 8.298692 6.968544 4.748033 3.664258 1.362221 2.388859 3.806035 4.742699 4.772675 2.407018 6.119893 6.131561 4.746489 4.582428 6.049032 7.201327 1.394984 2.789664 7.131640 2.415949 0.000000 4.813169 8.373618 8.776302 3.747461 2.391351 5.184618 5.864577 6.050139 3.633857 2.562601 4.899040 3.630364 5.326434 3.589511 6.012444 1.504668 7.181508 6.655988 4.248000 3.775217 7.452049 4.497024 4.900660 0.000000 7.032036 6.721527 8.403798 7.432673 5.472960 2.394889 2.394913 1.363477 4.306649 5.066450 5.115385 2.779315 6.416956 6.537094 5.015686 5.019311 6.219938 7.419672 2.416018 2.415896 7.294879 1.394854 1.394819 5.010594 0.000000 5.784377 1.442227 1.442124 8.014680 8.841090 7.809746 8.931780 9.054816 5.966459 6.918891 4.507933 6.462858 4.469726 6.911540 3.524008 8.322521 2.164180 3.517411 7.229064 6.541354 2.163045 7.376610 7.992923 9.258127 8.059887 0.000000 7.526267 7.947824 9.110421 7.815947 6.588257 1.426305 5.511727 3.394504 5.612629 5.627187 6.233417 4.448822 7.128676 7.018631 6.398168 5.656264 7.351614 8.020567 4.965443 3.218100 8.085625 2.378233 4.467072 4.915931 3.233520 9.000089 0.000000 8.438396 7.302451 9.321030 8.860442 6.537941 5.512149 1.426230 3.394835 5.612604 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1.417035 3.696506 2.884881 5.722854 2.449709 0.000000 5.466061 6.131065 7.525465 5.896719 3.331171 4.234045 2.419016 3.763317 2.555600 3.568188 3.672927 1.412828 4.976520 4.952791 3.893332 3.606106 5.274001 6.168191 0.000000 4.916396 5.399766 6.613944 5.577586 4.373704 2.400625 4.227414 3.746873 2.559415 3.164640 3.129779 1.416207 4.291951 4.535205 3.301510 3.875207 4.511837 5.334665 2.439338 0.000000 3.653222 2.322705 1.414290 5.906200 6.966531 7.100527 8.418725 8.705648 4.339675 5.081355 2.814362 5.203861 2.380333 4.845183 2.455647 6.560798 1.412320 1.392979 6.248971 5.382866 0.000000 6.326567 6.194501 7.689285 6.861652 5.261713 1.405829 3.757226 2.457905 3.863741 4.447414 4.470170 2.461571 5.678684 5.882731 4.395794 4.874087 5.543563 6.655542 2.831616 1.412265 6.555829 0.000000 6.761654 6.827547 8.476869 7.127948 4.433410 3.763514 1.412509 2.475756 3.855187 4.745110 4.858397 2.450376 6.207814 6.212464 4.843800 4.667391 6.168214 7.335157 1.411484 2.816065 7.275280 2.451867 0.000000 4.685374 8.819461 9.060362 3.197860 2.438122 6.124209 6.344353 6.874449 3.897378 2.617970 5.132203 4.179983 5.406270 3.303468 6.356783 1.511891 7.498083 6.755960 4.708752 4.598862 7.669937 5.401869 5.505667 0.000000 7.143414 6.895965 8.585374 7.551209 5.283035 2.488641 2.471919 1.416098 4.383085 5.109130 5.207590 2.851886 6.525619 6.614191 5.088435 5.207099 6.321461 7.572697 2.463299 2.455859 7.442065 1.424751 1.423387 5.801429 0.000000 5.950037 1.486701 1.489894 8.187355 8.892719 7.817404 9.299514 9.333269 6.134607 7.110411 4.668869 6.612293 4.623154 7.086418 3.673689 8.562792 2.307639 3.671491 7.480220 6.580946 2.305073 7.447448 8.241171 9.693227 8.265021 0.000000 8.251431 6.902132 8.577001 8.980544 7.714395 1.480630 5.432134 2.972666 6.104325 6.673544 6.326135 4.813654 7.433095 7.987006 5.880456 7.238795 6.666685 8.110415 5.145261 3.586115 7.728602 2.464628 4.436470 7.585521 3.086773 8.029879 0.000000 8.914175 7.975323 9.963673 9.398355 6.420818 5.451313 1.481994 3.068796 6.014219 7.079039 6.834369 4.737015 8.229128 8.477656 6.492199 6.916187 7.660151 9.219414 3.525820 5.078886 8.926481 4.416091 2.446725 7.777336 3.091927 9.460253 5.534874 0.000000 9.211318 9.290211 10.997841 9.195126 6.576377 3.825609 3.153916 1.485741 6.493673 6.915481 7.513416 5.019440 8.777340 8.453240 7.506004 6.581763 8.746104 9.900139 4.387233 4.634430 9.845164 3.457286 3.118689 6.768526 2.427093 10.658908 4.096027 3.563399 0.000000 3.234205 5.505387 6.141885 3.899023 2.446940 5.825412 4.863230 6.228173 1.109232 2.152002 2.155346 2.145285 3.009484 2.918427 3.089829 2.662935 4.293380 4.295937 2.586893 3.444837 4.777458 4.606748 3.996533 4.155514 4.837115 6.557294 6.920631 5.917946 6.840682 0.000000 2.977216 6.359647 6.585668 2.939781 3.273153 4.664983 6.116450 6.203540 2.195673 1.109586 2.897351 2.708276 3.204196 2.127703 4.048527 2.181858 5.055390 4.466708 3.920134 2.804010 5.227835 4.030024 4.878355 2.683101 4.926532 7.158299 6.056665 7.301121 6.670603 3.070306 0.000000 4.666604 2.835459 4.496442 6.272001 5.447168 4.683294 5.130910 5.507339 2.815462 4.234463 2.192071 2.662350 3.436246 5.036546 1.092194 5.322495 2.173030 3.977031 3.302078 2.941322 3.448903 3.777509 4.048221 6.551051 4.288715 4.215289 5.209974 5.506787 6.708805 3.252853 4.412775 0.000000 5.529239 6.477472 7.776309 5.877727 3.002413 5.327645 2.608862 4.630473 2.781080 3.802035 3.940034 2.189563 5.147423 5.016863 4.254659 3.634573 5.597379 6.351652 1.094106 3.441722 6.500099 3.925334 2.158759 4.877188 3.441686 7.804671 6.215605 3.718669 5.111010 2.348158 4.412878 3.754614 0.000000 4.518332 5.142829 6.084969 5.315705 4.861606 2.570834 5.322409 4.606354 2.791987 3.121530 2.971785 2.196786 3.883352 4.271087 3.206497 4.131941 4.206032 4.799073 3.443922 1.095417 4.894111 2.150488 3.910584 4.726124 3.432173 6.149131 3.764050 6.135830 5.498142 3.847549 2.490799 3.138064 4.368033 0.000000 2.588784 4.513849 2.865169 4.695126 6.804409 8.155884 9.497178 9.917039 4.726147 4.846045 3.478831 5.978619 2.187100 3.973506 3.975702 6.262433 3.456139 1.091171 7.131051 6.272414 2.191709 7.615483 8.333062 7.183919 8.570431 4.244923 9.052747 10.265076 10.858656 5.095068 5.045274 5.067886 7.270626 5.668528 0.000000 4.398574 9.048786 8.999630 2.577387 3.151505 6.785008 7.380922 7.829444 4.340836 2.851918 5.355609 4.889036 5.340914 3.022109 6.673287 2.146886 7.679639 6.597840 5.592561 5.244551 7.650561 6.169294 6.478076 1.105732 6.723760 9.775728 8.261628 8.795167 7.783296 4.640577 2.849118 7.028780 5.747372 5.166507 6.865749 0.000000 5.103696 8.749755 9.125516 3.904341 3.152724 5.292993 6.149494 6.226601 4.059410 2.885789 5.243091 4.022794 5.638258 3.817560 6.340336 2.159089 7.491621 6.952612 4.629236 4.110656 7.755674 4.747099 5.214763 1.107187 5.250146 9.653344 6.762446 7.536775 6.103396 4.542629 2.544937 6.450137 5.030265 4.190388 7.445804 1.784502 0.000000 5.600244 9.720263 10.034218 3.958726 2.586685 6.791939 6.422240 7.166295 4.681939 3.555671 6.022566 4.854350 6.351777 4.205476 7.220523 2.159334 8.414014 7.723242 5.106598 5.370673 8.632674 6.020950 5.796918 1.100440 6.201671 10.647861 8.223094 7.895841 6.854317 4.750937 3.742306 7.334985 5.139016 5.640146 8.149162 1.805400 1.804352 0.000000 6.711861 2.119013 2.119965 8.971344 9.584897 8.734547 9.852607 10.054154 6.897700 7.953170 5.460176 7.392129 5.414087 7.889211 4.431514 9.358728 3.110813 4.427104 8.137501 7.469256 3.106639 8.302203 8.894659 10.559907 9.010638 1.100806 8.876140 9.914739 11.400212 7.188684 8.094507 4.888782 8.365295 7.124608 4.915127 10.658160 10.576413 11.479792 0.000000 6.483884 2.123916 2.123114 8.668337 9.482409 7.707768 9.739786 9.446364 6.668632 7.550144 5.224869 7.022476 5.181494 7.574880 4.234104 9.041779 2.951724 4.231554 7.965853 6.769295 2.948662 7.537489 8.618229 10.063595 8.461228 1.105936 7.814123 9.870137 10.799135 7.228689 7.439506 4.711160 8.414503 6.225750 4.742665 10.125904 9.916865 11.058596 1.841979 0.000000 8.806136 7.541662 9.072165 9.479287 8.473688 2.059771 6.449740 3.850577 6.882442 7.291075 7.044155 5.676590 8.035512 8.539389 6.645018 7.882768 7.327467 8.647026 6.123989 4.353107 8.287977 3.338798 5.452636 8.072257 4.070800 8.544284 1.100518 6.575148 4.765371 7.771404 6.548755 6.078055 7.208865 4.321762 9.526405 8.672153 7.165047 8.733673 9.431183 8.203768 0.000000 8.941041 7.561694 9.380672 9.572422 7.915545 2.138669 4.960810 2.263496 6.562174 7.195250 6.940144 5.143607 8.142243 8.595748 6.484804 7.578809 7.360081 8.895315 5.177690 4.092484 8.505027 2.767234 4.206907 7.929967 2.851059 8.780387 1.102075 4.900590 3.357518 7.260354 6.672983 5.692028 6.198287 4.507581 9.873990 8.709579 7.123737 8.446671 9.562554 8.632660 1.813516 0.000000 8.059466 6.019728 7.811960 9.058091 7.925684 2.130157 5.630879 3.527656 5.990846 6.748682 5.978574 4.798304 7.086641 7.978495 5.313099 7.489623 5.952980 7.619062 5.184453 3.646101 7.074285 2.777194 4.609917 8.013811 3.436593 7.138836 1.107138 5.591361 4.846734 6.792753 6.205478 4.614235 6.214287 3.756641 8.587879 8.649113 7.281420 8.718306 7.940187 6.901666 1.806460 1.812007 0.000000 8.637263 7.220651 9.274280 9.357408 6.555388 5.720902 2.130622 3.728799 5.816267 7.058518 6.444835 4.670904 7.836496 8.364745 5.943902 7.074164 7.016052 8.718337 3.529834 5.110851 8.316440 4.635073 2.762681 8.099370 3.503972 8.705000 5.750284 1.106517 4.493433 5.664188 7.352599 4.930079 3.627869 6.118102 9.777767 9.058813 7.929675 8.308223 9.075260 9.167951 6.831516 5.240211 5.592832 0.000000 9.331584 8.112338 10.174597 9.851725 7.039107 4.944787 2.142534 2.376243 6.437784 7.451713 7.183011 5.032492 8.590580 8.902489 6.757204 7.374972 7.878343 9.538001 4.012774 5.065545 9.180207 4.141291 2.731018 8.120055 2.829013 9.585266 4.804608 1.104291 3.010525 6.515966 7.515252 5.735690 4.450958 6.066588 10.598128 9.131076 7.733998 8.293522 10.087379 9.877175 5.796997 4.041718 4.919518 1.811414 0.000000 9.739869 8.954177 10.930363 10.097689 6.916030 6.440980 2.065027 3.870567 6.853016 7.864638 7.751674 5.644436 9.124960 9.244363 7.466443 7.538309 8.639447 10.146360 4.339204 6.079553 9.888287 5.423212 3.333490 8.359250 4.050031 10.439188 6.515906 1.100457 4.031371 6.638679 8.151215 6.502827 4.336922 7.154377 11.176877 9.409015 8.176799 8.347447 10.845316 10.889882 7.523650 5.799301 6.626578 1.805988 1.813281 0.000000 10.266448 10.029136 11.833439 10.281331 7.665732 4.453897 3.931276 2.071641 7.545961 7.996101 8.504719 6.050490 9.784981 9.533298 8.400408 7.677906 9.590299 10.863366 5.402756 5.587358 10.734618 4.312890 4.071165 7.820037 3.325771 11.401105 4.406940 4.000612 1.100664 7.898096 7.714956 7.553032 6.106040 6.404289 11.836757 8.826671 7.119097 7.877018 12.121039 11.489217 4.955808 3.491313 5.181282 4.957931 3.253765 4.323321 0.000000 8.931883 9.500380 11.030539 8.738204 6.343889 3.562600 3.839940 2.132957 6.387192 6.567916 7.451963 4.988354 8.618437 8.082397 7.600117 6.185828 8.845501 9.775959 4.589563 4.476445 9.837971 3.378516 3.534281 6.153562 2.725647 10.803146 4.092877 4.508163 1.105374 6.832415 6.204634 6.921530 5.372054 5.216616 10.676460 7.126555 5.383897 6.245072 11.618359 10.900831 4.598377 3.554866 4.986755 5.389784 4.037360 5.011892 1.808450 0.000000 9.159079 9.488274 11.179050 9.045633 6.113749 4.593904 2.490334 2.138073 6.374574 6.825523 7.517807 4.969567 8.792541 8.349673 7.586658 6.314078 8.888394 9.979002 4.087912 4.898216 9.980577 3.928668 2.852660 6.578831 2.702384 10.893045 4.995088 3.070310 1.104597 6.547373 6.748023 6.789821 4.608811 5.866228 10.934256 7.648338 6.065325 6.534626 11.584996 11.140075 5.754263 4.295998 5.636407 4.095355 2.820882 3.342540 1.812482 1.813141 0.000000 0.1998572 0.1138890 0.0858391 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= 316 316 316 316 316 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 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= 23005 NPrTT= 119010 LenC2= 18876 LenP2D= 57525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 2.73D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 317 317 317 317 317 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1411.69359072775 -1411.59092015877 0.102670568975 -1411.97236341978 -0.381443261005 -1412.00099645631 -0.028633036530 -1412.13899976109 -0.138003304776 -1412.14716351711 -0.008163756026 -1412.14918112768 -0.002017610567 -1412.14936893692 -0.000187809239 -1412.14940871636 -0.000039779444 -1412.14941354352 -0.000004827160 -1412.14917032642 0.000243217101 -1412.14917077195 -0.000000445529 -1412.14917074016 0.000000031792 -1412.14917107411 -0.000000333957 -1412.14917108800 -0.000000013892 -1412.14917108921 -0.000000001206 -1412.14917108945 -0.000000000238 -1412.14917108956 -0.000000000115 -1412.14917108947 0.000000000095 -1412.14917109 19 1.408003049512e+03 -8.984669515688e+03 3.323244379045e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1509908568. IVT= 349968 IEndB= 349968 NGot= 2818572288 MDV= 1326795901 LenX= 1326795901 LenY= 1326686560 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= 54615 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00603422e+00 -1.74552101e+00 7.98493523e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016598773 0.006032955 -0.001034582 0.001808394 -0.020925230 -0.003117184 -0.018338173 -0.007804746 0.004266675 -0.011015509 0.020743751 -0.002078816 0.003264953 0.007787668 -0.038211968 -0.005402318 -0.030017805 0.020489273 0.030295436 0.018357547 -0.014301624 0.001937393 -0.025590410 0.019358176 -0.000447731 -0.009794033 -0.002184638 -0.006017764 -0.007459706 0.002469934 0.002684455 0.003829121 0.002791858 -0.024515827 0.012510523 -0.008376218 0.005527339 -0.001292642 0.000050989 0.013166948 -0.005762903 0.002773759 0.006290393 -0.002204171 -0.001472291 0.007865693 0.005166897 0.022164510 0.041199445 0.025491810 -0.009184815 -0.008767876 0.011753689 0.003394713 -0.000626627 0.001264870 -0.007572164 -0.001634840 -0.001766873 0.007666408 0.000659445 0.043369230 0.004288141 -0.010947028 0.009470981 -0.003663603 -0.022774535 0.005039006 0.000509190 0.003519905 0.005785859 -0.004513272 0.004576278 0.001244966 -0.005774685 -0.035193206 -0.066684188 0.003291914 0.008234440 0.006801028 0.008646037 0.000312397 -0.015580249 -0.008136554 0.023496016 0.004845851 -0.004718217 0.004488120 0.006507711 -0.005077301 -0.000231736 -0.007012774 0.005651597 0.006234857 -0.001014802 -0.000050590 -0.000036616 0.002126944 -0.005237631 -0.003432612 -0.000877513 0.005030339 -0.003687508 0.004145974 0.001226378 -0.003254350 0.001621787 0.008901281 0.001937325 -0.007318094 0.006846580 0.003613137 0.003255338 -0.001822038 -0.003069711 -0.001534870 -0.006083532 0.000546088 -0.002698208 0.006476545 -0.000448319 -0.004273033 0.003419785 -0.003345457 0.010106690 0.001549764 0.008550204 0.004373979 -0.002319636 -0.008391223 -0.002738500 -0.003807594 -0.000581404 -0.008166712 0.004412047 0.004128692 0.002467875 -0.003077415 0.003237729 -0.003504375 0.006252610 -0.001267977 0.006935686 -0.002569855 0.002452036 0.002984102 -0.007542277 0.066684188 0.012421163 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1412.19599779286 -1412.19602063203 -0.000022839168 -1412.19602059226 0.000000039769 -1412.19602074026 -0.000000148000 -1412.19602075440 -0.000000014144 -1412.19602075893 -0.000000004527 -1412.19602075931 -0.000000000377 -1412.19602075926 0.000000000044 -1412.19602075935 -0.000000000089 -1412.19602076 9 1.405772137490e+03 -8.870611527109e+03 3.268111519708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1509908568. IVT= 349968 IEndB= 349968 NGot= 2818572288 MDV= 1326795901 LenX= 1326795901 LenY= 1326686560 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= 54615 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13236 0.85927 0.95121 0.89815 1.17497 1.00942 1.24656 0.32079 0.17918 0.46166 1.13242 0.85925 0.95388 0.91236 1.06052 1.04588 1.29842 0.26670 0.29007 0.44430 1.13242 0.85924 0.95466 0.91117 1.13145 0.94812 1.32472 0.36320 0.16571 0.46776 1.13254 0.85911 0.97979 0.85524 1.31070 1.05823 1.00366 0.42417 0.20201 0.35986 1.13255 0.85911 0.97919 0.86887 1.10010 1.20052 1.06281 0.37405 0.40278 0.21331 1.13232 0.85942 0.94194 0.90721 1.31762 1.06405 1.04681 0.44800 0.28906 0.28386 1.13233 0.85941 0.94094 0.91686 1.20100 1.05584 1.16830 0.37154 0.29307 0.36129 1.13232 0.85943 0.93744 0.92356 0.95091 1.12695 1.34946 0.17215 0.38894 0.46739 1.17425 0.81389 0.71479 0.69125 0.86711 0.84503 0.93740 0.03990 0.07575 0.21475 1.17429 0.81396 0.72321 0.66007 0.85042 0.87666 0.92047 0.11144 0.04692 0.19276 1.17430 0.81389 0.74119 0.43180 0.88793 0.90650 0.81575 -0.13698 -0.18551 0.20363 1.17437 0.81390 0.75069 0.40192 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0.21264 0.17429 0.21671 1.17436 0.81386 0.75495 0.39122 0.78196 0.84730 0.92537 0.01542 0.19433 0.10199 1.17462 0.81398 0.77765 0.62164 0.70728 0.79227 0.99156 0.06977 0.06250 0.19375 1.17438 0.81430 0.74820 0.69375 0.95175 0.71532 0.95939 0.18714 0.08119 0.19896 1.17437 0.81431 0.74694 0.69640 0.94253 0.71758 0.96615 0.19895 0.08073 0.18976 1.17438 0.81429 0.74702 0.69805 0.79406 0.84753 0.98114 0.12120 0.14868 0.19842 0.50644 0.18610 0.50623 0.19702 0.50894 0.20909 0.50947 0.21181 0.51117 0.21643 0.50522 0.20723 0.49916 0.21816 0.50239 0.26127 0.50553 0.23952 0.51426 0.24149 0.51407 0.25026 0.51402 0.25589 0.50784 0.22894 0.51280 0.27224 0.51268 0.26490 0.50935 0.23771 0.51381 0.25375 0.51413 0.25731 0.51231 0.25568 0.50951 0.23357 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.233572 -0.263794 -0.258450 -0.185326 -0.193293 -0.290287 -0.300597 -0.308566 -0.374134 -0.370193 0.347501 0.608282 0.160445 0.157180 -0.497349 0.249107 0.169945 -0.494709 -0.637613 -0.548047 0.202314 0.240155 0.278675 -0.787278 -0.000749 -0.205033 -0.524366 -0.527734 -0.524793 0.307454 0.296744 0.281965 0.278729 0.272407 0.287553 0.282680 0.236342 0.254948 0.244241 0.235674 0.230089 0.263215 0.214967 0.222414 0.252936 0.232436 0.228556 0.232008 0.256920 0.00000 1.22007526e+00 -2.21141803e+00 9.78226101e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1011 -5.6209 2.4864 6.8843 -153.1106 -168.9459 -169.1448 12.0188 -0.9086 6.9891 10.6231 -5.2121 -5.4111 12.0188 -0.9086 6.9891 94.4977 -134.7031 -2.9467 16.1000 -112.0077 7.3683 -11.8959 -50.2063 43.1966 23.0461 -9028.2044 -5043.6580 -1598.8781 203.3907 137.9717 577.5650 305.2450 153.3231 272.8185 -2270.0831 -1843.9707 -1057.7684 118.7811 19.3390 -82.6512 0 -1412.1960208 4.604E-9 1.185E-5 7.8980455,-3.8750587,-4.0229867,8.9356879,-0.675495,5.1961994 C01 [X(C21H20O8)] 1.2200753 -2.211418 0.9782261 @ 0.000010222 0.000007420 -0.000002569 0.000011307 0.000015814 0.000023657 0.000016765 0.000005031 0.000021476 0.000001446 -0.000008975 -0.000003400 -0.000006471 0.000011383 -0.000008721 -0.000017993 0.000023577 -0.000003571 -0.000010558 -0.000012658 0.000000209 0.000025821 0.000015825 0.000005769 0.000004184 -0.000005770 0.000008570 -0.000009193 0.000005592 -0.000009793 0.000012286 -0.000000285 0.000007840 -0.000019225 0.000005430 0.000009878 -0.000000842 -0.000004566 -0.000002440 -0.000019946 0.000001487 0.000000058 -0.000000109 -0.000011680 -0.000008325 -0.000001230 -0.000023947 0.000012275 -0.000012763 -0.000013485 -0.000009253 -0.000004190 -0.000001837 -0.000004124 0.000022528 0.000014510 -0.000012283 -0.000014784 0.000008655 -0.000007685 -0.000000301 -0.000012199 -0.000013532 0.000062838 -0.000015621 -0.000025077 -0.000013332 0.000000608 -0.000020937 0.000019915 -0.000000973 -0.000026939 -0.000018742 -0.000008303 0.000042396 -0.000005184 -0.000008153 -0.000007185 0.000006131 -0.000005998 0.000004817 -0.000006079 0.000007839 0.000008979 -0.000027856 0.000003739 0.000019466 -0.000001134 0.000002460 -0.000003391 -0.000001139 0.000007638 -0.000004404 0.000000274 0.000001027 0.000002209 -0.000001789 -0.000006015 -0.000001019 -0.000001838 -0.000004805 -0.000002634 -0.000000649 -0.000002315 -0.000003372 -0.000008286 -0.000002030 -0.000000051 -0.000014766 0.000004419 0.000005391 -0.000003127 0.000000014 -0.000004571 0.000000860 -0.000003398 -0.000006822 -0.000000478 -0.000002454 -0.000002536 -0.000011162 0.000002039 0.000004949 0.000007650 -0.000000887 -0.000004705 0.000006993 0.000003696 0.000014369 0.000004275 0.000001274 0.000003873 0.000004276 -0.000000062 0.000003990 0.000004256 0.000000257 0.000000734 -0.000005374 -0.000000972 0.000002588 0.000007272 0.000004114 -0.000008928 0.000009244 0.000003542 0.000004770 380.2198999999997 AuxInfo=1/0/N:24,27,28,29,20,19,15,18,26,16,12,11,13,17,21,22,23,10,9,25,14,5,4,6,7,8,2,3,1/E:(2,3)(5,6)(16,17)(24,25)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.1,23.1/rA:49OOOO1O1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s1s11;s1s4s10;s11;s5s10;s2s15;s13;s12;s12;s3s17s18;s6s20;s7s19;s16;s8s22s23;s2s3;s6;s7;s8;s9;s10;s15;s19;s20;s18;s24;s24;s24;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000146665 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H20O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 380.2198999999997 0 1 AuxInfo=1/0/N:24,27,28,29,20,19,15,18,26,16,12,11,13,17,21,22,23,10,9,25,14,5,4,6,7,8,2,3,1/E:(2,3)(5,6)(16,17)(24,25)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.1,23.1/rA:49OOOO1O1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s1s11;s1s4s10;s11;s5s10;s2s15;s13;s12;s12;s3s17s18;s6s20;s7s19;s16;s8s22s23;s2s3;s6;s7;s8;s9;s10;s15;s19;s20;s18;s24;s24;s24;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30442.inp" -scrdir="/scratch/" chk=000146665-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146665 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000118 0.000043 0.076620 0.024576 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.219175e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2784.5318894506 330 776 330 105 105 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.2198999999997 AuxInfo=1/0/N:24,27,28,29,20,19,15,18,26,16,12,11,13,17,21,22,23,10,9,25,14,5,4,6,7,8,2,3,1/E:(2,3)(5,6)(16,17)(24,25)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.1,23.1/rA:49OOOO1O1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s1s11;s1s4s10;s11;s5s10;s2s15;s13;s12;s12;s3s17s18;s6s20;s7s19;s16;s8s22s23;s2s3;s6;s7;s8;s9;s10;s15;s19;s20;s18;s24;s24;s24;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.577644 0.000000 4.904269 2.401850 0.000000 2.274221 7.707701 7.167224 0.000000 4.366789 7.870107 8.367789 3.577861 0.000000 7.068746 6.692695 8.118774 7.600723 6.414050 0.000000 7.875356 7.847743 9.591011 8.120411 5.030720 4.957523 0.000000 8.537373 7.958765 9.778950 8.873567 6.498590 2.897071 2.894316 0.000000 2.917237 5.100693 5.739336 3.739248 2.840899 4.955735 4.972771 5.797771 0.000000 2.514463 6.269650 6.485177 2.471094 2.440789 5.329005 5.859514 6.460094 1.561010 0.000000 2.483460 3.774595 4.213422 4.170300 4.266114 5.355907 6.026401 6.592730 1.527806 2.536792 0.000000 4.360516 5.379618 6.527061 4.977835 3.278144 3.713392 3.721253 4.267126 1.531521 2.531770 2.563460 0.000000 1.428944 4.156725 3.740973 3.587789 4.816902 6.415983 7.369439 7.909023 2.539844 2.862756 1.413842 3.829185 0.000000 1.407587 6.519827 6.171844 1.243922 3.268523 6.667449 7.283819 7.978046 2.606304 1.538909 2.932709 3.925853 2.476905 0.000000 3.764967 2.523555 3.646935 5.589731 5.375253 5.211900 5.977909 6.373211 2.584189 3.842305 1.424631 2.984176 2.438442 4.352150 0.000000 3.766128 7.629824 7.971625 2.824643 1.255012 5.845323 5.531750 6.448767 2.569336 1.560390 3.905098 3.086706 4.317142 2.502750 5.129046 0.000000 4.178915 1.418909 2.324410 6.289366 6.612549 6.160220 7.277297 7.533626 3.837613 4.914833 2.415853 4.359901 2.752090 5.101661 1.393609 6.312650 0.000000 2.389853 3.643403 2.519551 4.650096 6.214956 7.252321 8.500955 8.913178 3.874112 4.254182 2.499217 5.033758 1.417035 3.696506 2.884881 5.722855 2.449709 0.000000 5.466060 6.131065 7.525464 5.896718 3.331171 4.234045 2.419017 3.763318 2.555601 3.568188 3.672927 1.412828 4.976520 4.952791 3.893332 3.606106 5.274000 6.168191 0.000000 4.916396 5.399766 6.613944 5.577585 4.373703 2.400625 4.227415 3.746873 2.559415 3.164640 3.129778 1.416206 4.291951 4.535205 3.301509 3.875207 4.511837 5.334665 2.439337 0.000000 3.653223 2.322704 1.414290 5.906200 6.966532 7.100526 8.418726 8.705648 4.339675 5.081356 2.814362 5.203861 2.380333 4.845183 2.455647 6.560799 1.412320 1.392979 6.248971 5.382866 0.000000 6.326566 6.194501 7.689285 6.861652 5.261713 1.405829 3.757225 2.457905 3.863741 4.447413 4.470170 2.461571 5.678685 5.882730 4.395795 4.874086 5.543563 6.655543 2.831616 1.412265 6.555829 0.000000 6.761654 6.827547 8.476869 7.127948 4.433411 3.763514 1.412509 2.475756 3.855188 4.745110 4.858397 2.450376 6.207815 6.212464 4.843800 4.667391 6.168214 7.335158 1.411485 2.816065 7.275280 2.451867 0.000000 4.685374 8.819461 9.060361 3.197860 2.438121 6.124208 6.344353 6.874449 3.897378 2.617970 5.132203 4.179983 5.406270 3.303468 6.356783 1.511890 7.498082 6.755960 4.708752 4.598862 7.669937 5.401869 5.505667 0.000000 7.143413 6.895965 8.585374 7.551209 5.283035 2.488640 2.471920 1.416098 4.383085 5.109130 5.207589 2.851885 6.525619 6.614190 5.088434 5.207099 6.321460 7.572697 2.463299 2.455859 7.442065 1.424750 1.423387 5.801429 0.000000 5.950037 1.486701 1.489894 8.187354 8.892719 7.817404 9.299515 9.333269 6.134607 7.110412 4.668870 6.612293 4.623154 7.086417 3.673689 8.562792 2.307640 3.671490 7.480220 6.580946 2.305072 7.447448 8.241171 9.693227 8.265020 0.000000 8.251431 6.902132 8.577001 8.980544 7.714396 1.480631 5.432135 2.972666 6.104325 6.673544 6.326135 4.813654 7.433095 7.987006 5.880456 7.238795 6.666685 8.110415 5.145261 3.586116 7.728601 2.464628 4.436470 7.585521 3.086773 8.029879 0.000000 8.914175 7.975323 9.963673 9.398355 6.420818 5.451313 1.481995 3.068796 6.014220 7.079039 6.834369 4.737016 8.229128 8.477655 6.492200 6.916187 7.660150 9.219414 3.525821 5.078886 8.926481 4.416091 2.446725 7.777336 3.091927 9.460253 5.534874 0.000000 9.211317 9.290210 10.997841 9.195126 6.576377 3.825608 3.153916 1.485740 6.493673 6.915481 7.513416 5.019440 8.777341 8.453240 7.506004 6.581763 8.746103 9.900139 4.387234 4.634430 9.845164 3.457285 3.118688 6.768526 2.427093 10.658908 4.096027 3.563400 0.000000 3.234205 5.505387 6.141885 3.899023 2.446940 5.825411 4.863230 6.228173 1.109233 2.152002 2.155345 2.145286 3.009484 2.918427 3.089828 2.662935 4.293380 4.295937 2.586893 3.444836 4.777459 4.606747 3.996534 4.155514 4.837115 6.557294 6.920632 5.917946 6.840682 0.000000 2.977215 6.359648 6.585668 2.939781 3.273154 4.664983 6.116450 6.203541 2.195673 1.109587 2.897351 2.708276 3.204197 2.127703 4.048528 2.181858 5.055390 4.466708 3.920134 2.804010 5.227835 4.030024 4.878356 2.683101 4.926532 7.158300 6.056665 7.301122 6.670604 3.070306 0.000000 4.666604 2.835459 4.496441 6.272001 5.447169 4.683294 5.130911 5.507339 2.815463 4.234464 2.192072 2.662351 3.436247 5.036545 1.092194 5.322496 2.173029 3.977032 3.302078 2.941322 3.448903 3.777510 4.048222 6.551051 4.288715 4.215289 5.209974 5.506787 6.708806 3.252853 4.412776 0.000000 5.529238 6.477473 7.776309 5.877727 3.002413 5.327644 2.608862 4.630473 2.781080 3.802034 3.940034 2.189563 5.147423 5.016862 4.254660 3.634572 5.597379 6.351652 1.094106 3.441722 6.500100 3.925333 2.158759 4.877188 3.441686 7.804672 6.215606 3.718670 5.111010 2.348158 4.412878 3.754615 0.000000 4.518331 5.142829 6.084969 5.315705 4.861606 2.570833 5.322410 4.606354 2.791987 3.121530 2.971785 2.196786 3.883352 4.271086 3.206497 4.131941 4.206032 4.799073 3.443922 1.095418 4.894111 2.150489 3.910584 4.726124 3.432173 6.149130 3.764050 6.135831 5.498142 3.847549 2.490800 3.138064 4.368033 0.000000 2.588784 4.513849 2.865170 4.695125 6.804408 8.155883 9.497179 9.917039 4.726146 4.846045 3.478831 5.978619 2.187100 3.973505 3.975701 6.262433 3.456139 1.091170 7.131050 6.272413 2.191710 7.615483 8.333062 7.183919 8.570430 4.244923 9.052747 10.265076 10.858655 5.095067 5.045273 5.067885 7.270626 5.668528 0.000000 4.398574 9.048786 8.999630 2.577387 3.151505 6.785007 7.380922 7.829445 4.340836 2.851918 5.355609 4.889036 5.340914 3.022110 6.673287 2.146886 7.679638 6.597841 5.592561 5.244550 7.650562 6.169294 6.478077 1.105732 6.723760 9.775728 8.261628 8.795168 7.783296 4.640578 2.849118 7.028780 5.747372 5.166507 6.865749 0.000000 5.103695 8.749755 9.125515 3.904341 3.152723 5.292993 6.149494 6.226601 4.059409 2.885789 5.243090 4.022794 5.638258 3.817559 6.340335 2.159089 7.491619 6.952612 4.629235 4.110655 7.755674 4.747098 5.214763 1.107187 5.250146 9.653343 6.762446 7.536775 6.103396 4.542629 2.544937 6.450137 5.030264 4.190388 7.445803 1.784502 0.000000 5.600244 9.720262 10.034218 3.958726 2.586684 6.791938 6.422240 7.166295 4.681939 3.555670 6.022565 4.854349 6.351777 4.205476 7.220523 2.159333 8.414013 7.723242 5.106598 5.370673 8.632674 6.020949 5.796918 1.100440 6.201670 10.647860 8.223094 7.895841 6.854317 4.750937 3.742306 7.334985 5.139015 5.640146 8.149161 1.805400 1.804352 0.000000 6.711860 2.119012 2.119964 8.971344 9.584897 8.734547 9.852607 10.054153 6.897700 7.953170 5.460177 7.392129 5.414086 7.889210 4.431513 9.358728 3.110813 4.427104 8.137500 7.469256 3.106638 8.302203 8.894659 10.559906 9.010637 1.100806 8.876139 9.914739 11.400211 7.188683 8.094506 4.888781 8.365295 7.124607 4.915128 10.658160 10.576412 11.479791 0.000000 6.483884 2.123916 2.123114 8.668337 9.482409 7.707768 9.739787 9.446365 6.668632 7.550144 5.224870 7.022476 5.181494 7.574880 4.234104 9.041779 2.951725 4.231554 7.965853 6.769295 2.948662 7.537490 8.618230 10.063596 8.461228 1.105936 7.814122 9.870136 10.799135 7.228689 7.439507 4.711160 8.414503 6.225750 4.742665 10.125905 9.916865 11.058596 1.841978 0.000000 8.806137 7.541663 9.072166 9.479288 8.473688 2.059773 6.449741 3.850577 6.882443 7.291075 7.044156 5.676590 8.035513 8.539390 6.645019 7.882769 7.327468 8.647027 6.123989 4.353108 8.287977 3.338799 5.452637 8.072257 4.070800 8.544285 1.100519 6.575148 4.765371 7.771404 6.548756 6.078056 7.208866 4.321763 9.526406 8.672154 7.165048 8.733673 9.431183 8.203769 0.000000 8.941041 7.561694 9.380671 9.572421 7.915544 2.138669 4.960810 2.263496 6.562174 7.195250 6.940144 5.143607 8.142243 8.595747 6.484804 7.578809 7.360081 8.895315 5.177689 4.092485 8.505027 2.767234 4.206907 7.929966 2.851058 8.780387 1.102075 4.900589 3.357518 7.260354 6.672983 5.692028 6.198287 4.507581 9.873989 8.709579 7.123737 8.446670 9.562554 8.632661 1.813516 0.000000 8.059465 6.019729 7.811960 9.058091 7.925684 2.130157 5.630879 3.527656 5.990847 6.748682 5.978574 4.798304 7.086641 7.978495 5.313100 7.489623 5.952980 7.619063 5.184453 3.646102 7.074285 2.777195 4.609918 8.013810 3.436592 7.138837 1.107137 5.591361 4.846734 6.792753 6.205478 4.614236 6.214287 3.756641 8.587879 8.649113 7.281420 8.718306 7.940188 6.901667 1.806460 1.812007 0.000000 8.637262 7.220652 9.274280 9.357408 6.555388 5.720903 2.130622 3.728798 5.816268 7.058518 6.444835 4.670905 7.836497 8.364744 5.943903 7.074164 7.016052 8.718337 3.529835 5.110851 8.316441 4.635073 2.762681 8.099370 3.503972 8.705001 5.750285 1.106516 4.493433 5.664188 7.352600 4.930080 3.627869 6.118102 9.777768 9.058814 7.929674 8.308222 9.075260 9.167951 6.831517 5.240211 5.592832 0.000000 9.331583 8.112337 10.174596 9.851724 7.039107 4.944787 2.142534 2.376243 6.437784 7.451713 7.183010 5.032491 8.590580 8.902488 6.757204 7.374972 7.878342 9.538001 4.012774 5.065545 9.180206 4.141291 2.731017 8.120055 2.829013 9.585266 4.804608 1.104290 3.010525 6.515966 7.515252 5.735690 4.450958 6.066588 10.598127 9.131076 7.733998 8.293522 10.087379 9.877174 5.796997 4.041719 4.919518 1.811413 0.000000 9.739869 8.954177 10.930363 10.097689 6.916030 6.440980 2.065028 3.870567 6.853017 7.864638 7.751674 5.644436 9.124961 9.244363 7.466443 7.538309 8.639447 10.146360 4.339205 6.079554 9.888287 5.423212 3.333490 8.359250 4.050031 10.439188 6.515906 1.100458 4.031372 6.638679 8.151216 6.502827 4.336922 7.154377 11.176877 9.409016 8.176799 8.347447 10.845315 10.889882 7.523651 5.799302 6.626578 1.805987 1.813281 0.000000 10.266448 10.029136 11.833439 10.281331 7.665732 4.453897 3.931276 2.071641 7.545961 7.996101 8.504718 6.050490 9.784981 9.533298 8.400408 7.677906 9.590299 10.863367 5.402757 5.587359 10.734618 4.312889 4.071164 7.820037 3.325772 11.401106 4.406941 4.000612 1.100664 7.898096 7.714956 7.553032 6.106040 6.404290 11.836757 8.826672 7.119097 7.877018 12.121038 11.489218 4.955808 3.491313 5.181282 4.957931 3.253765 4.323321 0.000000 8.931883 9.500381 11.030539 8.738205 6.343890 3.562600 3.839940 2.132957 6.387193 6.567916 7.451963 4.988354 8.618438 8.082398 7.600118 6.185829 8.845502 9.775960 4.589564 4.476446 9.837971 3.378516 3.534281 6.153563 2.725648 10.803146 4.092877 4.508164 1.105374 6.832415 6.204635 6.921531 5.372054 5.216617 10.676460 7.126555 5.383898 6.245073 11.618359 10.900832 4.598377 3.554866 4.986755 5.389783 4.037360 5.011893 1.808449 0.000000 9.159079 9.488274 11.179050 9.045633 6.113749 4.593904 2.490334 2.138073 6.374575 6.825522 7.517806 4.969567 8.792542 8.349673 7.586658 6.314077 8.888394 9.979003 4.087912 4.898216 9.980577 3.928668 2.852660 6.578831 2.702384 10.893045 4.995088 3.070310 1.104597 6.547373 6.748023 6.789822 4.608811 5.866228 10.934255 7.648339 6.065324 6.534626 11.584995 11.140075 5.754263 4.295997 5.636407 4.095355 2.820883 3.342541 1.812482 1.813141 0.000000 C21H20O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.2198999999997 AuxInfo=1/0/N:24,27,28,29,20,19,15,18,26,16,12,11,13,17,21,22,23,10,9,25,14,5,4,6,7,8,2,3,1/E:(2,3)(5,6)(16,17)(24,25)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.1,23.1/rA:49OOOO1O1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s1s11;s1s4s10;s11;s5s10;s2s15;s13;s12;s12;s3s17s18;s6s20;s7s19;s16;s8s22s23;s2s3;s6;s7;s8;s9;s10;s15;s19;s20;s18;s24;s24;s24;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1998572 0.1138890 0.0858391 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= 23005 NPrTT= 119010 LenC2= 18876 LenP2D= 57525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 2.73D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 316 316 317 317 317 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1411.76128025422 -1411.60291255463 0.158367699590 -1412.02674435960 -0.423831804968 -1411.99454809909 0.032196260510 -1412.15152933237 -0.156981233280 -1412.19334712139 -0.041817789013 -1412.19544927792 -0.002102156539 -1412.19584371820 -0.000394440275 -1412.19593081639 -0.000087098189 -1412.19593789942 -0.000007083029 -1412.19603640808 -0.000098508663 -1412.19603670503 -0.000000296945 -1412.19603704311 -0.000000338086 -1412.19603740809 -0.000000364983 -1412.19603744067 -0.000000032575 -1412.19603744235 -0.000000001679 -1412.19603744245 -0.000000000105 -1412.19603744247 -0.000000000015 -1412.19603744256 -0.000000000089 -1412.19603744 19 1.405771948726e+03 -8.870611451930e+03 3.268111576310e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1509909112. IVT= 350512 IEndB= 350512 NGot= 2818572288 MDV= 1326795357 LenX= 1326795357 LenY= 1326686016 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= 54615 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 2818571464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1509573178. 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= 54615 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.36D-14 1.00D-09 XBig12= 5.15D+02 8.16D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.36D-14 1.00D-09 XBig12= 1.95D+02 2.77D+00. 147 vectors produced by pass 2 Test12= 2.36D-14 1.00D-09 XBig12= 1.06D+00 7.41D-02. 147 vectors produced by pass 3 Test12= 2.36D-14 1.00D-09 XBig12= 8.91D-04 3.33D-03. 115 vectors produced by pass 4 Test12= 2.36D-14 1.00D-09 XBig12= 1.62D-07 2.81D-05. 19 vectors produced by pass 5 Test12= 2.36D-14 1.00D-09 XBig12= 1.69D-11 2.76D-07. 3 vectors produced by pass 6 Test12= 2.36D-14 1.00D-09 XBig12= 4.12D-15 4.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 725 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.540 11.241 278.167 -12.657 -0.328 194.519 515.130 -3.413 509.224 -49.295 -10.484 387.536 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6182.900S 2017-07-20T18:43:58.000+02:00 -18.82993 -18.82276 -18.82126 -18.79315 -18.78756 -18.78674 -18.77600 -18.77245 -10.05120 -10.02781 -10.00820 -9.98519 -9.98494 -9.98128 -9.97227 -9.96993 -9.96870 -9.94889 -9.94871 -9.94522 -9.94135 -9.94118 -9.93822 -9.92978 -9.92905 -9.92802 -9.91141 -9.90962 -9.90313 -1.04005 -1.03020 -0.97641 -0.97049 -0.96040 -0.95972 -0.95666 -0.94854 -0.81153 -0.79241 -0.76254 -0.71699 -0.70918 -0.69715 -0.69383 -0.67749 -0.65165 -0.64229 -0.62634 -0.62359 -0.61224 -0.59087 -0.58250 -0.55010 -0.53953 -0.53045 -0.50886 -0.48696 -0.48405 -0.47768 -0.47373 -0.46899 -0.45730 -0.45552 -0.43405 -0.43181 -0.42819 -0.42378 -0.42247 -0.41556 -0.40891 -0.40603 -0.40315 -0.40121 -0.39942 -0.39516 -0.39031 -0.38849 -0.38372 -0.37847 -0.37356 -0.36389 -0.35448 -0.35205 -0.34530 -0.34131 -0.33739 -0.33440 -0.32919 -0.32250 -0.32009 -0.31531 -0.30993 -0.30685 -0.30339 -0.28779 -0.26639 -0.26085 -0.24772 -0.24279 -0.23283 -0.22796 -0.21711 -0.20876 -0.20159 -0.19193 -0.08028 -0.07466 -0.05540 -0.04819 -0.03957 -0.02985 0.01420 0.01499 0.03979 0.04586 0.04761 0.05297 0.06761 0.07130 0.08054 0.08439 0.09225 0.09360 0.10337 0.10673 0.11373 0.11863 0.12125 0.12424 0.13137 0.13240 0.13509 0.14289 0.14851 0.15174 0.15489 0.15633 0.16769 0.16822 0.16914 0.17091 0.17538 0.17667 0.17774 0.18048 0.18750 0.19203 0.19882 0.20342 0.20819 0.20952 0.21771 0.22279 0.22472 0.22680 0.23120 0.23370 0.23597 0.23807 0.24215 0.25504 0.26022 0.26378 0.26884 0.27042 0.27607 0.28113 0.28312 0.28730 0.29162 0.29683 0.30216 0.30541 0.30788 0.31526 0.32008 0.32605 0.32930 0.34006 0.34958 0.35520 0.35894 0.36136 0.36767 0.37443 0.38214 0.38678 0.38966 0.39155 0.40001 0.40730 0.40953 0.41851 0.41961 0.42585 0.42640 0.43323 0.44147 0.44548 0.45164 0.46583 0.47114 0.47276 0.48223 0.49338 0.50243 0.50763 0.51969 0.52280 0.52914 0.53210 0.54193 0.56063 0.56606 0.57416 0.58746 0.59120 0.60170 0.60315 0.61703 0.61770 0.64764 0.65068 0.66284 0.68645 0.69814 0.71721 0.73147 0.73435 0.74079 0.74716 0.75302 0.77060 0.77963 0.79544 0.80042 0.80436 0.80872 0.81203 0.81654 0.83209 0.83238 0.85462 0.86799 0.87092 0.87559 0.88011 0.88738 0.90129 0.90689 0.90939 0.92254 0.93452 0.94537 0.94824 0.95812 0.97565 0.97850 0.98463 0.99215 1.01017 1.01378 1.03044 1.04821 1.06134 1.06368 1.06999 1.07496 1.08196 1.09044 1.09948 1.10305 1.11518 1.11995 1.12654 1.13675 1.14149 1.14920 1.16168 1.16697 1.16932 1.18080 1.18582 1.19574 1.20254 1.21268 1.22702 1.33508 1.33804 1.36901 1.41600 1.43693 1.54209 1.62875 1.70252 1.70758 1.74279 1.75510 1.77049 1.77983 1.78808 22.26022 22.35901 22.39998 22.44872 22.47846 22.50985 22.51400 22.52356 22.52855 22.55768 22.57466 22.57893 22.61499 22.62310 22.65776 22.66343 22.69251 22.71861 22.73154 22.78122 22.79156 41.48533 41.51406 41.53442 41.53727 41.54561 41.55613 41.56029 41.57252 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.233558 -0.263864 -0.258559 -0.185339 -0.193284 -0.290376 -0.300655 -0.308593 -0.374554 -0.370058 0.347315 0.608097 0.160568 0.157235 -0.497425 0.249153 0.170012 -0.494479 -0.637644 -0.547953 0.202244 0.240486 0.279015 -0.787363 -0.001061 -0.204916 -0.524404 -0.527697 -0.524791 0.307560 0.296717 0.282013 0.278733 0.272439 0.287508 0.282706 0.236360 0.254971 0.244244 0.235658 0.230110 0.263215 0.214966 0.222402 0.252926 0.232429 0.228562 0.232003 0.256925 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O O O C C C C C C C C C C C C C C C C C C C C C -0.233558 -0.263864 -0.258559 -0.185339 -0.193284 -0.290376 -0.300655 -0.308593 -0.066994 -0.073341 0.347315 0.608097 0.160568 0.157235 -0.215412 0.249153 0.170012 -0.206971 -0.358910 -0.275514 0.202244 0.240486 0.279015 -0.013325 -0.001061 0.274986 0.183887 0.180060 0.192700 0.00000 1.25331608e+00 -2.31077361e+00 6.53438612e-01 3.09539565e+02 1.12408202e+01 2.78167290e+02 -1.26573787e+01 -3.28081053e-01 1.94519120e+02 -6.8854 -2.0441 -0.0008 -0.0006 -0.0004 5.7021 15.0600 26.7126 30.3045 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2900 26.6863 30.2128 46.5955 55.0070 60.0454 64.3867 74.5563 78.2118 89.0122 92.8910 115.0452 132.5529 138.8185 140.1702 155.2643 160.3433 163.9705 179.9479 199.6941 214.1235 215.1174 224.2728 240.8191 251.5151 266.2575 283.0285 294.8948 324.3394 350.1309 356.6716 370.2123 401.0029 428.2072 434.3702 456.4001 471.2822 487.1179 513.9109 540.8244 553.3770 566.6102 593.4209 612.5775 620.1476 641.9428 653.0465 668.2218 678.8145 680.8926 709.3893 742.4432 768.1863 770.0665 775.9806 819.0561 838.2363 855.9353 860.7416 866.4883 880.3739 886.9085 895.2181 902.2957 927.5408 940.5670 956.7318 974.0534 999.7561 1016.2897 1025.5696 1037.1247 1067.9416 1083.1985 1095.8106 1110.7539 1112.0015 1113.1435 1117.1395 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