Gaussian 09 GINC-KIMIK2020 CBGUSER 000210681 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 355.2287095999997 0 1 AuxInfo=1/0/N:18,19,10,11,23,22,25,26,21,17,16,8,9,20,24,15,13,12,14,27,1,2,3,7,5,6,4/E:(1,2)(3,4)(21,22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2/rA:49FFFONNN2CCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s4s8;s5;s5;s6;s12;s4s7s13;s6;s12;s13;s10;s11;s15;s15;s16;s17s22;s20;s21;s24s25;s1s2s3s24;s8;s8;s9;s9;s10;s10;s11;s11;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27567.inp" -scrdir="/scratch/" chk=000210681.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000210681 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 19 19 19 16 14 14 14 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 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 2 2 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 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 1 2 3 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 24 24 25 25 26 27 27 27 9 14 8 10 11 7 12 15 14 9 28 29 30 31 18 32 33 19 34 35 13 16 14 17 20 21 22 36 23 37 38 39 40 41 42 43 24 44 25 45 23 46 47 26 27 26 48 49 1.4154 1.4273 1.4168 1.4943 1.3783 1.4828 1.4862 1.4886 1.4256 1.411 1.4212 1.3594 1.5328 1.1149 1.104 1.1042 1.106 1.5403 1.1197 1.1051 1.5404 1.1196 1.1063 1.4415 1.4191 1.4465 1.4132 1.4199 1.4218 1.4088 1.0917 1.4067 1.0942 1.1061 1.1038 1.1055 1.106 1.1037 1.105 1.4102 1.0916 1.411 1.0917 1.4277 1.0957 1.0948 1.415 1.5028 1.4107 1.0947 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 8 10 7 7 12 6 5 5 5 9 9 28 4 4 4 8 8 30 5 5 5 18 18 32 5 5 5 19 19 34 6 6 13 12 12 14 4 4 7 6 6 20 12 12 22 13 13 23 10 10 10 38 38 39 11 11 11 41 41 42 15 15 24 15 15 25 16 16 23 17 17 22 20 20 26 21 21 26 24 24 25 1 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 14 10 11 11 12 15 15 14 9 28 29 28 29 29 8 30 31 30 31 31 18 32 33 32 33 33 19 34 35 34 35 35 13 16 16 14 17 17 7 13 13 20 21 21 22 36 36 23 37 37 38 39 40 39 40 40 41 42 43 42 43 43 24 44 44 25 45 45 23 46 46 22 47 47 26 27 27 26 48 48 25 49 49 2 3 24 3 24 24 116.3593 113.8518 112.9158 113.6395 110.8338 117.9403 131.2152 105.4524 109.4009 112.6423 109.7575 109.4741 108.6937 106.7756 106.6454 109.322 108.6889 111.4478 112.1979 108.4675 112.858 111.4575 107.5487 109.8166 108.4612 106.4227 113.0457 111.2039 107.7128 109.8537 108.4807 106.2557 106.5606 132.9787 120.3913 104.9145 121.2621 133.8034 123.9206 123.8598 112.2195 118.9631 121.569 119.4497 117.4628 122.6368 119.8707 118.1204 120.2987 121.5779 110.4476 110.045 111.969 108.7931 107.5135 107.9673 110.4038 110.131 111.9635 108.7675 107.5545 107.9129 119.5321 118.9734 121.4868 119.9832 120.5678 119.3748 122.1958 118.743 119.0597 120.5328 120.0926 119.3696 121.4443 118.6711 119.8486 121.0092 119.305 119.6765 118.5562 120.4285 121.0018 105.6183 106.6238 112.9231 105.4031 112.662 112.9842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 D118 D119 D120 14 14 14 9 9 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 12 15 7 7 15 15 7 7 12 12 6 6 5 5 5 28 28 28 29 29 29 5 5 5 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 6 6 16 16 6 6 13 13 12 12 17 17 12 12 14 14 6 6 21 21 6 6 20 20 12 12 36 36 13 13 37 37 15 15 44 44 15 15 45 45 16 16 46 46 20 20 27 27 20 20 20 26 26 26 21 21 48 48 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 24 25 25 25 25 9 9 9 14 14 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 7 7 12 12 12 12 15 15 15 15 14 14 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 26 26 26 26 27 27 27 27 27 27 26 26 26 26 8 30 31 7 13 9 28 29 9 28 29 18 32 33 18 32 33 19 34 35 19 34 35 14 14 13 16 13 16 20 21 20 21 4 13 4 30 31 4 30 31 4 30 31 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 14 17 14 17 22 36 22 36 4 7 4 7 23 37 23 37 24 44 24 44 25 45 25 45 23 46 23 46 22 47 22 47 26 27 26 27 26 48 26 48 17 47 17 47 25 49 25 49 1 2 3 1 2 3 24 49 24 49 -179.5718 -58.9577 59.2692 -0.5301 179.5338 -140.8025 97.201 -21.6226 87.6762 -34.3203 -153.1439 73.4714 -50.6532 -166.9423 -155.3611 80.5143 -35.7749 -152.5669 83.3138 -32.7327 75.8065 -48.3128 -164.3593 1.3717 -179.6847 -1.3871 175.4871 179.8536 -3.2721 -20.6412 157.7988 158.0462 -23.5139 179.2407 -0.8167 -175.5252 65.2329 -56.6297 -51.6456 -170.8875 67.2499 64.6394 -54.6026 -176.4651 178.0002 57.8665 -62.2168 -56.9784 -177.1121 62.8046 58.942 -61.1917 178.725 178.4019 58.2728 -61.7965 -56.7427 -176.8719 63.0588 59.0093 -61.1199 178.8108 0.835 179.4216 -176.5143 2.0724 -178.2213 -0.2081 -1.6951 176.3182 179.9393 -0.0034 1.6134 -178.3294 -0.7854 179.8274 177.3221 -2.065 179.9127 0.9062 1.4391 -177.5673 179.8652 -3.2869 -1.7023 175.1456 0.1404 179.7037 -177.9302 1.633 -0.7789 -179.9641 178.6 -0.5853 -0.093 177.72 178.8877 -3.2994 0.6175 179.5073 -176.268 2.6218 1.1288 -179.6802 -178.4331 0.7579 -0.9878 -179.6697 -178.7754 2.5426 159.4368 -81.0029 38.321 -22.7144 96.8458 -143.8303 0.7214 179.3955 -178.1643 0.5097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 294 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= 21321 NPrTT= 109444 LenC2= 16577 LenP2D= 49686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.68D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00229 0.00239 0.00334 0.00454 0.00497 0.00569 0.00593 0.00691 0.01383 0.01558 0.01648 0.01676 0.01746 0.01767 0.01811 0.01844 0.01858 0.01867 0.01884 0.01902 0.01902 0.01916 0.01930 0.01936 0.01945 0.01949 0.01960 0.01995 0.02118 0.02380 0.03177 0.03928 0.04071 0.04424 0.05352 0.05354 0.05377 0.05392 0.05403 0.05533 0.05535 0.05545 0.05551 0.08800 0.09364 0.09393 0.10385 0.10625 0.10953 0.12537 0.12880 0.12894 0.13429 0.15383 0.15970 0.15984 0.15997 0.15998 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16018 0.16037 0.16110 0.18504 0.18699 0.21817 0.21905 0.21932 0.21956 0.21997 0.22099 0.22570 0.23175 0.23493 0.23656 0.24145 0.24500 0.24933 0.25006 0.25031 0.25052 0.25284 0.25820 0.28479 0.28499 0.29127 0.29729 0.31393 0.31608 0.31672 0.32092 0.32149 0.32994 0.33022 0.33023 0.33026 0.33099 0.33133 0.33143 0.33209 0.33249 0.33269 0.33275 0.33301 0.33644 0.33943 0.34162 0.34233 0.34268 0.34273 0.34332 0.34449 0.34617 0.34641 0.34823 0.36781 0.38516 0.39615 0.39883 0.40185 0.40437 0.40963 0.41538 0.42149 0.42548 0.42639 0.43063 0.43197 0.43689 0.43877 0.43968 0.44175 0.45369 0.48755 0.50917 0.51447 RFO step: Lambda=-6.19745841D-09. 1 2 0.00066668 0.00000047 0.00000043 0.00000001 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 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 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 D117 D118 D119 D120 2.68186 2.69730 2.66985 2.82277 2.59000 2.80177 2.80859 2.81310 2.68896 2.66050 2.67895 2.54816 2.89639 2.10691 2.08638 2.08680 2.09026 2.91079 2.11587 2.08826 2.91099 2.11562 2.09063 2.71266 2.68010 2.73057 2.67149 2.68066 2.68254 2.66211 2.06319 2.65876 2.06761 2.09023 2.08586 2.08911 2.09012 2.08573 2.08824 2.65965 2.06276 2.66584 2.06325 2.69529 2.07069 2.06890 2.67658 2.83916 2.66287 2.06865 2.06670 2.02529 1.98690 1.97097 1.98354 1.93956 2.05463 2.28884 1.83501 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0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00011 0.00011 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00006 -0.00003 0.00003 -0.00004 0.00003 -0.00005 -0.00021 -0.00020 -0.00020 0.00021 0.00026 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00006 -0.00003 -0.00004 -0.00004 -0.00001 -0.00002 0.00006 0.00007 0.00007 0.00006 0.00007 0.00007 0.00012 -0.00001 -0.00010 -0.00002 0.00005 0.00013 0.00041 0.00033 0.00026 0.00017 -0.00005 -0.00009 0.00005 0.00004 0.00005 0.00006 0.00005 0.00006 0.00007 0.00005 0.00006 0.00007 0.00007 0.00008 0.00004 0.00004 0.00005 0.00005 0.00005 0.00006 0.00006 0.00005 0.00006 0.00005 0.00004 0.00005 0.00004 0.00004 0.00005 0.00004 0.00006 -0.00003 0.00000 -0.00007 -0.00008 0.00002 0.00001 -0.00001 0.00004 -0.00004 0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00002 -0.00003 0.00007 0.00005 0.00001 0.00004 -0.00008 -0.00005 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00005 -0.00001 -0.00004 0.00005 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00005 0.00152 0.00163 0.00157 0.00148 0.00160 0.00154 0.00000 -0.00003 0.00002 -0.00001 2.68180 2.69734 2.66986 2.82276 2.58999 2.80176 2.80859 2.81310 2.68894 2.66055 2.67895 2.54813 2.89639 2.10691 2.08638 2.08680 2.09026 2.91079 2.11587 2.08826 2.91099 2.11561 2.09063 2.71267 2.68010 2.73057 2.67148 2.68066 2.68256 2.66212 2.06318 2.65876 2.06761 2.09023 2.08585 2.08912 2.09012 2.08573 2.08824 2.65966 2.06277 2.66583 2.06324 2.69528 2.07069 2.06890 2.67656 2.83917 2.66288 2.06865 2.06669 2.02528 1.98689 1.97099 1.98355 1.93955 2.05457 2.28891 1.83503 1.90940 1.96603 1.91563 1.91079 1.89699 1.86351 1.86073 1.90821 1.89710 1.94511 1.95854 1.89310 1.96965 1.94526 1.87715 1.91660 1.89319 1.85736 1.97283 1.94093 1.88005 1.91729 1.89344 1.85448 1.85515 2.32335 2.10347 1.82986 2.11617 2.33680 2.15631 2.16201 1.96487 2.07319 2.12246 2.08725 2.05001 2.14031 2.09234 2.06170 2.09947 2.12197 1.92777 1.92096 1.95388 1.89885 1.87655 1.88419 1.92697 1.92219 1.95398 1.89838 1.87724 1.88340 2.08544 2.07787 2.11976 2.09339 2.10486 2.08363 2.13158 2.07316 2.07842 2.10284 2.09663 2.08363 2.11931 2.08737 2.07589 2.11120 2.08241 2.08942 2.06939 2.10299 2.11055 1.83691 1.86128 1.96493 1.84628 1.96494 1.97873 -3.13563 -1.03078 1.03282 -0.00903 3.13363 -2.45819 1.69559 -0.37821 1.52924 -0.60017 -2.67396 1.28572 -0.88049 -2.91006 -2.70785 1.40913 -0.62045 -2.66158 1.45544 -0.57001 1.32419 -0.84197 -2.86742 0.02358 -3.13482 -0.02386 3.06300 3.13750 -0.05883 -0.36198 2.75367 2.75878 -0.40875 3.12855 -0.01400 -3.06590 1.13627 -0.99083 -0.90367 -2.98468 1.17140 1.12581 -0.95520 -3.08230 3.11438 1.01732 -1.07826 -0.98693 -3.08399 1.10361 1.03625 -1.06080 3.12680 3.11554 1.01878 -1.07671 -0.98860 -3.08536 1.10234 1.03166 -1.06510 3.12260 0.01432 3.13124 -3.08090 0.03602 -3.11007 -0.00312 -0.02947 3.07748 3.14057 -0.00006 0.02825 -3.11238 -0.01362 3.13860 3.09488 -0.03609 3.13958 0.01391 0.02339 -3.10228 3.13917 -0.05755 -0.02856 3.05790 0.00235 3.13637 -3.10559 0.02843 -0.01360 -3.14104 3.11722 -0.01021 -0.00082 3.10246 3.12446 -0.05545 0.01114 3.13312 -3.07600 0.04598 0.01966 -3.13598 -3.11434 0.01321 -0.01650 -3.13392 -3.12003 0.04574 2.49563 -1.71446 0.38072 -0.68332 1.38978 -2.79823 0.01126 3.12857 -3.11065 0.00666 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.005982 0.000667 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.132580e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 24 24 25 25 26 27 27 27 9 14 8 10 11 7 12 15 14 9 28 29 30 31 18 32 33 19 34 35 13 16 14 17 20 21 22 36 23 37 38 39 40 41 42 43 24 44 25 45 23 46 47 26 27 26 48 49 1.4192 1.4274 1.4128 1.4937 1.3706 1.4826 1.4862 1.4886 1.4229 1.4079 1.4176 1.3484 1.5327 1.1149 1.1041 1.1043 1.1061 1.5403 1.1197 1.1051 1.5404 1.1195 1.1063 1.4355 1.4182 1.445 1.4137 1.4185 1.4195 1.4087 1.0918 1.407 1.0941 1.1061 1.1038 1.1055 1.106 1.1037 1.1051 1.4074 1.0916 1.4107 1.0918 1.4263 1.0958 1.0948 1.4164 1.5024 1.4091 1.0947 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 8 8 10 7 7 12 6 5 5 5 9 9 28 4 4 4 8 8 30 5 5 5 18 18 32 5 5 5 19 19 34 6 6 13 12 12 14 4 4 7 6 6 20 12 12 22 13 13 23 10 10 10 38 38 39 11 11 11 41 41 42 15 15 24 15 15 25 16 16 23 17 17 22 20 20 26 21 21 26 24 24 25 1 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 14 10 11 11 12 15 15 14 9 28 29 28 29 29 8 30 31 30 31 31 18 32 33 32 33 33 19 34 35 34 35 35 13 16 16 14 17 17 7 13 13 20 21 21 22 36 36 23 37 37 38 39 40 39 40 40 41 42 43 42 43 43 24 44 44 25 45 45 23 46 46 22 47 47 26 27 27 26 48 48 25 49 49 2 3 24 3 24 24 116.0403 113.8412 112.9283 113.6487 111.1288 117.7215 131.141 105.1381 109.4001 112.6445 109.7584 109.4804 108.6893 106.7712 106.6114 109.3319 108.6958 111.4468 112.2164 108.4672 112.8538 111.4561 107.5522 109.8135 108.471 106.4188 113.0352 111.2071 107.7185 109.8526 108.4856 106.2542 106.2932 133.1158 120.5211 104.8427 121.2468 133.8904 123.5472 123.8739 112.5789 118.7868 121.6046 119.5922 117.4565 122.6292 119.8847 118.1268 120.2903 121.5801 110.4526 110.0633 111.9493 108.7958 107.5179 107.9562 110.4071 110.1334 111.955 108.7693 107.5577 107.9108 119.4858 119.0539 121.4538 119.9419 120.5985 119.385 122.1302 118.7837 119.0847 120.4843 120.128 119.3828 121.4274 119.6035 118.9335 120.9619 119.3136 119.715 118.5682 120.4923 120.9247 105.2439 106.6451 112.5801 105.7862 112.5811 113.3754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D116 D117 D118 D119 14 14 14 9 9 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 12 15 7 7 15 15 7 7 12 12 6 6 5 5 5 28 28 28 29 29 29 5 5 5 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 6 6 16 16 6 6 13 13 12 12 17 17 12 12 14 14 6 6 21 21 6 6 20 20 12 12 36 36 13 13 37 37 15 15 44 44 15 15 45 45 16 16 46 46 20 20 27 27 20 20 20 26 26 26 21 21 48 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 24 25 25 25 9 9 9 14 14 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 7 7 12 12 12 12 15 15 15 15 14 14 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 26 26 26 26 27 27 27 27 27 27 26 26 26 8 30 31 7 13 9 28 29 9 28 29 18 32 33 18 32 33 19 34 35 19 34 35 14 14 13 16 13 16 20 21 20 21 4 13 4 30 31 4 30 31 4 30 31 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 14 17 14 17 22 36 22 36 4 7 4 7 23 37 23 37 24 44 24 44 25 45 25 45 23 46 23 46 22 47 22 47 26 27 26 27 26 48 26 48 17 47 17 47 25 49 25 49 1 2 3 1 2 3 24 49 24 -179.6466 -59.048 59.1882 -0.5296 179.5289 -140.8426 97.1519 -21.6681 87.6209 -34.3846 -153.2045 73.6695 -50.4467 -166.7323 -155.1462 80.7376 -35.5481 -152.5007 83.3869 -32.6629 75.8674 -48.245 -164.2948 1.3446 -179.6117 -1.3615 175.4979 179.7626 -3.3779 -20.7639 157.755 158.0516 -23.4295 179.2559 -0.7967 -175.6662 65.1014 -56.7733 -51.7801 -171.0125 67.1127 64.5004 -54.732 -176.6067 178.4364 58.2843 -61.7846 -56.5495 -176.7016 63.2295 59.3699 -60.7822 179.149 178.5038 58.3687 -61.694 -56.6452 -176.7803 63.1569 59.1072 -61.028 178.9093 0.8185 179.4032 -176.5206 2.0641 -178.1897 -0.1743 -1.6894 176.326 179.9417 -0.0055 1.6207 -178.3264 -0.7797 179.8289 177.3217 -2.0696 179.8859 0.7988 1.3365 -177.7506 179.861 -3.2996 -1.6318 175.2076 0.1356 179.7007 -177.9367 1.6283 -0.7799 -179.9689 178.6032 -0.5858 -0.0457 177.7608 179.0188 -3.1747 0.6352 179.5129 -176.2427 2.635 1.1266 -179.6784 -178.4372 0.7578 -0.9449 -179.561 -178.7658 2.6182 142.9022 -98.3248 21.7238 -39.2364 79.5366 -160.4148 0.6454 179.2552 -178.2279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 355.2287095999997 AuxInfo=1/0/N:18,19,10,11,23,22,25,26,21,17,16,8,9,20,24,15,13,12,14,27,1,2,3,7,5,6,4/E:(1,2)(3,4)(21,22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2/rA:49FFFONNN2CCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s4s8;s5;s5;s6;s12;s4s7s13;s6;s12;s13;s10;s11;s15;s15;s16;s17s22;s20;s21;s24s25;s1s2s3s24;s8;s8;s9;s9;s10;s10;s11;s11;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264599 0.000000 2.271186 2.262477 0.000000 8.591367 7.703261 6.818381 0.000000 9.560067 8.726492 7.347604 3.743996 0.000000 6.116840 5.486744 5.117844 3.553991 6.606649 0.000000 6.371345 5.637331 4.891809 2.416369 5.184651 1.425575 0.000000 9.555708 8.675535 7.459889 2.427870 1.482820 5.677567 4.311458 0.000000 8.175464 7.332569 6.172912 1.494305 2.461328 4.204928 2.808325 1.532782 0.000000 10.718305 10.046942 8.509108 4.847611 1.486223 7.842269 6.434649 2.487957 3.702328 0.000000 9.643475 8.535661 7.399466 4.450764 1.488626 7.104198 5.714137 2.476643 3.228411 2.489810 0.000000 7.417626 6.718308 6.516914 3.622572 7.152910 1.411041 2.335411 6.002353 4.693260 8.330703 7.692875 0.000000 8.357671 7.538098 7.126196 2.492700 6.211198 2.286568 2.329676 4.919461 3.815920 7.318475 6.811198 1.441480 0.000000 7.727482 6.895794 6.200865 1.378297 4.888718 2.216509 1.359401 3.713186 2.441632 6.061326 5.505489 2.289851 1.446466 0.000000 4.860515 4.459059 4.245754 4.812396 7.449125 1.421225 2.439421 6.717226 5.191435 8.699955 7.870982 2.579456 3.689819 3.550209 0.000000 8.069812 7.419805 7.499739 4.911364 8.529764 2.595156 3.733207 7.328037 6.076556 9.689030 9.046823 1.419050 2.482187 3.643739 3.315564 0.000000 9.734531 8.864126 8.533032 3.195188 6.882709 3.632825 3.718364 5.465210 4.674787 7.865773 7.494315 2.487851 1.413219 2.630466 4.991067 2.893157 0.000000 10.650509 10.294362 8.537963 5.123372 2.521905 7.858027 6.515119 3.156480 4.056668 1.540329 3.818817 8.371581 7.433432 6.212924 8.657581 9.714073 8.015895 0.000000 9.317311 8.291535 7.055746 5.645129 2.526725 7.823007 6.458271 3.799351 4.271839 3.184305 1.540442 8.615621 7.911098 6.531408 8.360887 9.996000 8.746883 4.311730 0.000000 3.702317 3.194489 2.857769 5.178168 7.149206 2.447556 2.812765 6.682573 5.167117 8.434885 7.419327 3.787993 4.661461 4.132773 1.419929 4.657082 6.037321 8.458901 7.666812 0.000000 5.053189 5.023080 5.045665 6.002235 8.798255 2.481324 3.729231 8.018348 6.506808 10.001497 9.276522 3.133160 4.478894 4.676560 1.421755 3.296623 5.599159 9.854675 9.763937 2.454119 0.000000 9.471227 8.742827 8.824392 5.261237 8.997459 3.793817 4.686463 7.669779 6.612849 10.077331 9.538812 2.417088 2.798248 4.209732 4.690525 1.408795 2.461283 10.136778 10.638619 6.006623 4.683212 0.000000 10.224104 9.395554 9.287324 4.574694 8.282897 4.205103 4.693333 6.871152 6.036124 9.269717 8.862114 2.824381 2.418709 3.832441 5.383393 2.483214 1.406745 9.382570 10.093591 6.596390 5.668035 1.427696 0.000000 2.432830 2.438902 2.434837 6.570653 8.286844 3.736480 4.210880 7.955751 6.463060 9.540289 8.498744 4.997070 6.002440 5.536323 2.445154 5.652184 7.353358 9.511087 8.554110 1.410181 2.814235 7.048613 7.794934 0.000000 4.201952 4.564554 4.804353 7.234786 9.734796 3.763236 4.869090 9.098965 7.570036 10.939999 10.147504 4.529663 5.866484 5.952803 2.453014 4.611198 7.004420 10.763556 10.459823 2.825278 1.410975 5.975379 7.037156 2.429116 0.000000 2.803971 3.350662 3.662101 7.497081 9.526750 4.269407 5.081807 9.090876 7.570983 10.751204 9.818784 5.317214 6.529168 6.330072 2.848371 5.652779 7.789647 10.627394 9.932805 2.464268 2.455977 7.053934 8.004267 1.414975 1.410704 0.000000 1.415431 1.427292 1.416827 7.302576 8.388861 4.952762 5.115702 8.312931 6.916513 9.623926 8.433362 6.278685 7.133404 6.457104 3.812487 7.038677 8.513962 9.666422 8.224777 2.506061 4.316652 8.413937 9.072868 1.502754 3.809666 2.525281 0.000000 10.162266 9.075694 8.091684 2.593759 2.171334 5.989403 4.703355 1.114915 2.175293 3.093934 2.610897 6.139026 4.948968 3.916950 7.119679 7.382717 5.293135 4.024680 4.118343 7.153838 8.421077 7.581583 6.675664 8.469564 9.556216 9.596457 8.856200 0.000000 10.149487 9.442285 8.113921 2.686736 2.127077 6.006022 4.711330 1.104037 2.157100 2.517590 3.381441 6.205390 5.047361 3.980877 7.104973 7.480704 5.444285 2.757178 4.637920 7.213160 8.315762 7.719645 6.835404 8.496369 9.444896 9.544739 8.955700 1.781144 0.000000 7.696085 7.149633 5.721900 2.131674 2.776411 4.120395 2.752327 2.192335 1.104177 3.811947 3.775759 4.784819 4.101194 2.718940 4.947461 6.186327 5.089063 3.770842 4.550899 4.873140 6.205641 6.846536 6.395296 6.088054 7.193010 7.162869 6.538157 3.101970 2.480042 0.000000 7.578111 6.522690 5.525246 2.124949 2.720006 4.121229 2.742255 2.203110 1.106024 4.155686 2.983283 4.779559 4.097189 2.712085 4.950312 6.160559 5.076953 4.725588 3.847545 4.708204 6.343301 6.815124 6.372414 5.957624 7.309182 7.164013 6.267829 2.591194 3.096917 1.793376 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8.870658 7.190879 4.450776 1.488626 7.072679 5.685394 2.476666 3.227792 2.489953 0.000000 7.358504 6.885252 6.432583 3.607911 7.133489 1.407878 2.334765 5.984964 4.673928 8.311901 7.673485 0.000000 8.259602 7.755806 7.021030 2.484748 6.201167 2.275237 2.324296 4.910670 3.805151 7.308659 6.802026 1.435479 0.000000 7.587312 7.153404 6.091838 1.370567 4.877497 2.201167 1.348426 3.702698 2.430485 6.050165 5.494858 2.282800 1.444954 0.000000 4.811278 4.572269 4.209258 4.783890 7.406974 1.417641 2.431290 6.679420 5.153072 8.658781 7.827158 2.572556 3.675027 3.530272 0.000000 8.053709 7.531135 7.417638 4.898204 8.511741 2.592869 3.731769 7.312766 6.058147 9.671979 9.028750 1.418249 2.477879 3.637345 3.310639 0.000000 9.647389 9.080616 8.420624 3.191318 6.879544 3.623006 3.712675 5.462843 4.669643 7.862648 7.492841 2.482830 1.413690 2.630355 4.978150 2.889424 0.000000 10.317127 10.573471 8.503022 5.123211 2.521853 7.830680 6.490310 3.158141 4.058106 1.540323 3.818071 8.354569 7.425090 6.203861 8.618913 9.698261 8.013617 0.000000 9.055655 8.614186 6.849358 5.644279 2.526562 7.789536 6.429455 3.798914 4.270367 3.184904 1.540430 8.593516 7.899773 6.519596 8.313266 9.973978 8.743244 4.309410 0.000000 3.646156 3.352707 2.799744 5.143566 7.094883 2.441058 2.799280 6.633910 5.119906 8.381833 7.361684 3.778599 4.643206 4.108078 1.418545 4.650060 6.020522 8.409673 7.605241 0.000000 5.040579 5.020118 5.054402 5.973741 8.754969 2.476696 3.720129 7.980727 6.468026 9.959114 9.231284 3.125403 4.463937 4.656555 1.419541 3.291166 5.586578 9.814053 9.712854 2.452789 0.000000 9.453777 8.869463 8.730935 5.252817 8.987214 3.790513 4.684954 7.661598 6.600768 10.068037 9.529336 2.416263 2.797065 4.206795 4.685010 1.408727 2.459641 10.128258 10.625455 5.998650 4.677939 0.000000 10.173293 9.570954 9.180693 4.570333 8.279362 4.198652 4.690075 6.868829 6.029813 9.266815 8.860152 2.821665 2.419372 3.831949 5.374292 2.481133 1.406953 9.380216 10.088708 6.584094 5.659319 1.426286 0.000000 2.430793 2.437523 2.436734 6.532676 8.223494 3.727618 4.194371 7.900688 6.410718 9.477566 8.430754 4.985677 5.982020 5.508828 2.441003 5.643895 7.334903 9.451831 8.479066 1.407424 2.812455 7.039865 7.781563 0.000000 4.234379 4.446554 4.848620 7.203975 9.684207 3.757815 4.858049 9.056007 7.526818 10.890045 10.093826 4.521580 5.850912 5.931115 2.450348 4.605663 6.991582 10.715253 10.398260 2.824402 1.410701 5.970347 7.028617 2.429128 0.000000 2.864347 3.188174 3.714864 7.461938 9.467454 4.261716 5.067489 9.040293 7.521957 10.692166 9.755373 5.306875 6.510625 6.304805 2.844293 5.645275 7.773643 10.570546 9.860918 2.462891 2.453795 7.046670 7.993019 1.416385 1.409131 0.000000 1.419178 1.427352 1.412823 7.282741 8.340522 4.955888 5.115639 8.274207 6.882935 9.574949 8.379103 6.277941 7.126772 6.446411 3.816403 7.037241 8.508334 9.620281 8.161277 2.515403 4.314583 8.412614 9.069723 1.502419 3.801359 2.514446 0.000000 9.953740 9.401886 7.912174 2.593871 2.171206 5.962698 4.677122 1.114928 2.175315 3.093293 2.611363 6.124229 4.942809 3.908269 7.084522 7.370847 5.293874 4.026288 4.118595 7.107074 8.386972 7.577112 6.677026 8.416911 9.517072 9.549212 8.819323 0.000000 9.891522 9.741083 8.016406 2.684420 2.126944 5.979117 4.685204 1.104063 2.156992 2.517374 3.381667 6.189068 5.038755 3.970732 7.069789 7.466778 5.441338 2.759903 4.637629 7.168180 8.280940 7.712223 6.833061 8.445377 9.405342 9.497889 8.920497 1.781124 0.000000 7.433517 7.425486 5.656241 2.131396 2.775173 4.091138 2.726465 2.192338 1.104288 3.811490 3.773567 4.765010 4.090052 2.709021 4.908046 6.166342 5.082903 3.771844 4.547056 4.826015 6.164502 6.832651 6.387338 6.034747 7.146903 7.111458 6.503693 3.102191 2.480751 0.000000 7.378511 6.843021 5.341563 2.124620 2.721238 4.089616 2.713986 2.203342 1.106116 4.157057 2.983480 4.758165 4.085119 2.700904 4.908800 6.139127 5.070487 4.727972 3.847477 4.656594 6.300920 6.800272 6.363997 5.900598 7.261660 7.110564 6.230601 2.590622 3.097130 1.793537 0.000000 11.365738 11.201085 9.331909 5.059619 2.163328 8.304759 6.926095 2.711204 4.162653 1.119671 2.950023 8.638343 7.504130 6.367817 9.274601 9.943345 7.865337 2.189848 3.896234 9.113973 10.564487 10.189528 9.258509 10.282082 11.580745 11.472182 10.460939 2.979212 2.558286 4.455374 4.695015 0.000000 10.643456 10.577462 8.594576 5.769815 2.102537 8.581164 7.161626 3.403090 4.515211 1.105058 2.543955 9.178946 8.237318 6.927301 9.328406 10.560896 8.851329 2.161554 2.737960 8.906892 10.656036 11.018129 10.257422 9.915007 11.502793 11.185205 9.850502 3.919194 3.595527 4.601042 4.771035 1.781650 0.000000 10.482949 9.858140 8.256836 5.029462 2.162198 7.905235 6.538212 2.955087 4.001244 2.692449 1.119536 8.372909 7.386954 6.178898 8.749470 9.682963 7.908359 4.202671 2.190346 8.354239 10.149979 10.055948 9.270362 9.458427 11.066068 10.773234 9.428660 2.745967 3.725175 4.662209 3.853123 2.746639 2.654218 0.000000 8.884271 8.152005 6.655405 3.935549 2.107690 6.345458 5.017669 2.515214 2.861978 3.404407 1.106312 6.927122 6.112574 4.850177 7.104184 8.247978 6.836117 4.618207 2.162761 6.657428 8.517631 8.765933 8.157826 7.758802 9.392919 9.075908 7.759709 2.443385 3.586817 3.597338 2.331344 3.796165 3.617957 1.780625 0.000000 7.683680 7.182725 7.333302 5.809432 9.310133 2.971166 4.307540 8.188767 6.853315 10.505860 9.785195 2.207549 3.482731 4.486757 3.210692 1.091792 3.980187 10.502680 10.626151 4.551706 2.775530 2.170069 3.462838 5.313002 3.921133 5.073789 6.752511 8.294799 8.386710 6.883145 6.841366 10.845814 11.355554 10.494995 8.979314 0.000000 10.387799 9.814275 9.003042 3.038124 6.480631 4.454135 4.241933 5.011949 4.516456 7.348512 7.117963 3.473134 2.180818 2.969097 5.855591 3.983433 1.094134 7.559884 8.473957 6.782843 6.575018 3.461089 2.188373 8.143561 7.977898 8.688036 9.230627 4.720646 4.895996 5.046441 5.036968 7.215000 8.362719 7.405762 6.542225 5.074075 0.000000 11.282137 11.613055 9.506338 6.133575 3.472435 8.889753 7.567196 4.135807 5.136820 2.187863 4.631240 9.374603 8.411873 7.240020 9.681241 10.695310 8.918876 1.106099 5.018355 9.481724 10.848021 11.072000 10.272296 10.498499 11.741997 11.601268 10.641610 4.892585 3.635452 4.857526 5.817628 2.509868 2.500046 4.839950 5.528513 11.515417 8.401796 0.000000 9.508400 9.911410 7.764261 5.325503 2.772868 7.615015 6.295174 3.570049 4.116707 2.181163 3.982322 8.302846 7.534499 6.239670 8.241888 9.673107 8.290290 1.103787 4.153105 7.906977 9.419803 10.245726 9.636278 8.838805 10.208482 9.964346 8.910751 4.566222 3.363564 3.605779 4.660958 3.106191 2.502285 4.590543 4.734635 10.391983 7.971300 1.796814 0.000000 10.275449 10.552079 8.547131 4.520829 2.829144 7.263547 5.990037 2.913651 3.704041 2.206298 4.280662 7.663920 6.692200 5.579668 8.140613 8.957721 7.199532 1.105512 5.019506 8.104061 9.271142 9.314892 8.535294 9.212390 10.251118 10.244265 9.550942 3.802142 2.196520 3.374207 4.572402 2.575119 3.099362 4.684087 4.894595 9.793832 6.734039 1.783746 1.786864 0.000000 9.357096 8.701811 7.122507 6.311891 3.476143 8.322552 7.019089 4.609896 5.031214 4.155210 2.187335 9.121440 8.464778 7.131718 8.800748 10.463326 9.290794 5.374256 1.106045 8.026050 10.208313 11.113400 10.599870 8.843668 10.848449 10.247841 8.424127 4.726666 5.526110 5.425561 4.444669 4.719446 3.644348 2.510388 2.498545 11.085555 9.033124 6.037046 5.251947 6.080257 0.000000 8.010554 7.688551 5.835303 5.486180 2.779516 7.202217 5.882897 3.951881 4.049697 3.608688 2.182103 8.140746 7.601064 6.182093 7.581398 9.531243 8.584992 4.425993 1.103722 6.772252 8.956415 10.304365 9.897716 7.558038 9.551137 8.943138 7.175541 4.463707 4.792049 4.128161 3.536241 4.500284 3.291526 3.107106 2.505869 10.104489 8.444132 5.234578 4.019323 5.070288 1.796420 0.000000 9.736332 9.471653 7.596068 6.349540 2.833248 8.629417 7.243766 4.273781 4.944445 2.947040 2.206112 9.430994 8.693364 7.300804 9.154955 10.828802 9.501765 3.980057 1.105051 8.451887 10.534362 11.459669 10.874745 9.293541 11.208081 10.662350 8.944291 4.675811 4.922861 5.094561 4.703054 3.674638 2.164591 2.575099 3.100280 11.501300 9.173358 4.486408 3.822326 4.869254 1.783784 1.785924 0.000000 3.980595 3.517526 2.471751 4.554891 6.136095 2.647095 2.434483 5.780727 4.310367 7.457430 6.319860 4.009732 4.561789 3.735501 2.169731 5.096740 5.957018 7.593088 6.527835 1.091567 3.436384 6.346946 6.718958 2.185332 3.915711 3.457238 2.745637 6.256745 6.409992 4.080616 3.724849 8.207049 7.931858 7.322104 5.618933 5.196820 6.579188 8.676980 7.099191 7.375453 6.934721 5.704941 7.393241 0.000000 6.089550 6.090633 6.114133 6.109408 9.185710 2.732051 4.086041 8.274460 6.811958 10.340183 9.751402 2.885382 4.265950 4.762687 2.187472 2.673661 5.190078 10.145284 10.362445 3.446032 1.091827 3.960537 5.050743 3.902683 2.166490 3.434481 5.405031 8.635233 8.466861 6.538705 6.780118 10.865322 11.115980 10.618115 9.046066 2.052653 6.226872 11.153053 9.833147 9.501259 10.897411 9.666656 11.169195 4.342329 0.000000 10.110708 9.506640 9.552038 6.341981 10.078257 4.724671 5.723603 8.744096 7.695811 11.152338 10.603470 3.410692 3.892577 5.299809 5.446815 2.161421 3.442610 11.201168 11.700152 6.786550 5.206370 1.095764 2.180464 7.709421 6.380506 7.551613 9.115356 8.630413 8.778238 7.920800 7.878560 11.252357 12.107776 11.112187 9.822108 2.480521 4.357192 12.132142 11.322776 10.368957 12.165425 11.375765 12.545373 7.231939 4.376394 0.000000 11.264691 10.631334 10.262195 5.335311 8.952253 5.292160 5.728661 7.501146 6.824459 9.859049 9.533708 3.916114 3.419338 4.774304 6.463403 3.459474 2.173581 9.991286 10.836262 7.676308 6.695157 2.182938 1.094817 8.868238 8.046486 9.049825 10.157302 7.212710 7.390819 7.237326 7.211727 9.740316 10.872620 9.844659 8.858671 4.346728 2.529526 10.825827 10.338730 9.113508 11.335679 10.724204 11.597162 7.796772 6.025439 2.496139 0.000000 4.902694 5.241457 5.821488 8.121080 10.713541 4.640769 5.826035 10.044968 8.522766 11.892384 11.161753 5.204308 6.585723 6.818224 3.438354 5.032011 7.615675 11.659693 11.482039 3.918909 2.168069 6.306706 7.482165 3.424539 1.094683 2.170996 4.682674 10.502063 10.341452 8.124225 8.306476 12.569558 12.528236 12.127967 10.464140 4.194448 8.642026 12.667622 11.154339 11.153101 11.941708 10.631536 12.280465 5.010055 2.482768 6.550840 8.439944 0.000000 2.591624 3.211822 4.066820 8.518071 10.353595 5.355256 6.128749 10.010940 8.506736 11.559552 10.601851 6.385383 7.603115 7.384375 3.937907 6.653025 8.858037 11.414888 10.593757 3.451363 3.447692 8.042228 9.039044 2.185003 2.183047 1.093649 2.724254 10.544424 10.483151 8.061404 8.060922 12.382122 11.996167 11.638181 9.942631 6.003555 9.779576 12.427650 10.747286 11.135349 10.945038 9.633815 11.372126 4.360138 4.339364 8.481564 10.084420 2.513829 0.000000 0.1690263 0.1073166 0.0700859 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= 296 296 296 296 296 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 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= 21321 NPrTT= 109444 LenC2= 16602 LenP2D= 49792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.67D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 295 295 295 295 295 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1312.24549427738 -1312.27186047134 -0.026366193954 -1312.59774064806 -0.325880176726 -1312.56921287729 0.028527770767 -1312.69027753013 -0.121064652838 -1312.70471206886 -0.014434538729 -1312.70588229116 -0.001170222299 -1312.70616241852 -0.000280127359 -1312.70617935603 -0.000016937507 -1312.70620238238 -0.000023026350 -1312.70620902171 -0.000006639333 -1312.70620659471 0.000002427002 -1312.70620962939 -0.000003034677 -1312.70620971265 -0.000000083268 -1312.70620971690 -0.000000004246 -1312.70620971702 -0.000000000116 -1312.70620971707 -0.000000000051 -1312.70620972 17 1.306353327354e+03 -7.795933136578e+03 2.813936436033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.74441230e-01 1.72064081e+00 -3.01626312e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 9 9 9 8 7 7 7 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 1 1 0.000033714 0.000083025 0.000048011 -0.000068912 0.000047197 0.000052120 -0.000017193 0.000078417 -0.000054657 -0.005899578 0.000592507 0.000513344 -0.000103655 0.000080440 -0.000012997 0.003367743 0.002277446 -0.001010164 0.005668428 0.003662368 -0.001361178 0.000061626 0.000084620 -0.000024962 -0.001099453 -0.000017738 0.000114918 0.000008169 0.000024284 0.000025045 -0.000022032 0.000000403 -0.000014854 0.001875998 -0.000011071 -0.000246275 -0.002872788 -0.003345321 0.001076270 -0.004071407 -0.005122100 0.001553652 0.000821972 -0.000484935 -0.000148378 0.000979098 -0.000493818 0.000057351 -0.000250190 0.000276434 -0.000031694 0.000004233 -0.000004847 0.000006542 -0.000001426 0.000006704 -0.000002210 -0.000428589 0.001577800 0.000362924 0.000434637 -0.000723906 -0.000214946 0.000974469 0.000330273 -0.000146714 -0.001136965 -0.000087522 0.000109372 0.000538711 0.000721364 -0.000077071 0.000751844 -0.000041922 -0.000272086 0.000222597 0.000560053 -0.000133546 0.000137806 -0.000122532 -0.000082941 -0.000007515 0.000001010 -0.000008611 0.000002099 0.000005484 -0.000005388 0.000002904 -0.000018880 0.000099538 -0.000024690 -0.000038547 -0.000078355 0.000010127 -0.000017795 0.000012722 -0.000033455 0.000002742 -0.000014924 -0.000004008 -0.000010934 -0.000000028 -0.000000699 -0.000001736 0.000000528 -0.000086762 -0.000066026 0.000026141 -0.000060426 -0.000061902 0.000019821 -0.000000788 0.000024021 -0.000002985 0.000021989 -0.000011623 0.000006235 -0.000022233 -0.000016123 0.000002460 0.000001958 0.000002783 0.000002357 -0.000010631 0.000001422 0.000004559 0.000009862 -0.000009236 0.000010730 0.000327310 -0.000080649 -0.000112542 -0.000009721 0.000143010 0.000003809 0.000017411 0.000081592 -0.000025114 -0.000073529 0.000068288 -0.000016557 0.000044340 0.000043012 -0.000017520 -0.000012400 0.000012467 0.000008246 0.005899578 0.001110814 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1312.70650999219 -1312.70655019959 -0.000040207402 -1312.70655025823 -0.000000058639 -1312.70655041866 -0.000000160426 -1312.70655047114 -0.000000052478 -1312.70655049003 -0.000000018890 -1312.70655049028 -0.000000000251 -1312.70655049025 0.000000000026 -1312.70655049 8 1.306459481144e+03 -7.804428500375e+03 2.818109945596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.301681 -24.298930 -24.293504 -18.806465 -14.088227 -14.032897 -13.989196 -10.148342 -9.993668 -9.975798 -9.964609 -9.951058 -9.948777 -9.931498 -9.930652 -9.929403 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0.114358 0.116683 0.121780 0.124587 0.128057 0.135321 0.137990 0.143317 0.147768 0.153452 0.156852 0.161184 0.165865 0.169123 0.171042 0.171822 0.176661 0.182842 0.187019 0.187951 0.189756 0.199011 0.204408 0.207243 0.210940 0.214843 0.220499 0.224120 0.232640 0.236544 0.240325 0.241037 0.249746 0.256298 0.259416 0.263019 0.269823 0.270410 0.276555 0.283386 0.285949 0.289555 0.290044 0.298785 0.302222 0.304038 0.307557 0.310110 0.316630 0.330708 0.333780 0.336242 0.344054 0.346765 0.350196 0.353440 0.361247 0.368281 0.370902 0.375460 0.379348 0.380026 0.384659 0.389432 0.390811 0.394538 0.402795 0.407518 0.411439 0.416703 0.423862 0.431210 0.435647 0.439807 0.442707 0.450847 0.453512 0.458167 0.466840 0.469108 0.477723 0.487210 0.491084 0.498863 0.505830 0.517289 0.533883 0.543545 0.551375 0.573974 0.588231 0.593628 0.608798 0.611341 0.622700 0.637138 0.653637 0.662518 0.671460 0.681219 0.697927 0.703960 0.720389 0.736438 0.754956 0.765463 0.775853 0.779911 0.788200 0.804901 0.835969 0.857958 0.861673 0.869650 0.879798 0.888000 0.905018 0.911995 0.913033 0.929995 0.933394 0.943342 0.947788 0.952193 0.959996 0.965800 0.968534 0.980306 0.992995 1.008817 1.015302 1.033303 1.039884 1.047094 1.059085 1.069915 1.075481 1.078411 1.088989 1.098251 1.098533 1.111641 1.116388 1.122676 1.128336 1.137310 1.140315 1.153023 1.161442 1.177089 1.186799 1.193891 1.205306 1.220198 1.258449 1.263863 1.283231 1.303587 1.337331 1.362401 1.399066 1.444687 1.455872 1.473988 1.512752 1.546845 1.789339 1.799454 1.856484 2.180803 22.227515 22.295343 22.408720 22.494105 22.501653 22.531818 22.544068 22.552028 22.553343 22.563931 22.602426 22.625587 22.631803 22.641738 22.647866 22.664300 22.689957 22.692255 22.761714 22.775902 31.498953 31.534046 31.540442 41.550178 52.912110 52.937569 53.063808 37.166641 37.166845 37.167179 29.115994 22.045238 22.046964 22.049837 15.964940 15.953323 15.955867 15.953739 15.958142 15.953296 15.954310 15.955323 15.954626 15.953025 15.951325 15.954882 15.957344 15.955082 15.956237 15.959303 15.959359 15.956168 15.957110 15.957102 3.298498 3.871153 3.883293 2.304499 2.144665 1.719964 1.655278 1.608237 1.839378 1.814245 1.692485 1.636584 1.605329 1.393785 1.750278 1.718135 2.105896 1.669650 1.629100 1.797601 1.611969 1.396518 1.884937 1.692028 1.487722 2.657743 2.435802 1.449081 1.559363 1.530527 1.473566 1.679483 1.093380 1.370028 1.264198 1.367972 1.331626 1.178216 1.271711 1.341954 1.444002 1.131809 3.012958 3.076215 1.124041 1.418819 1.871923 1.968547 3.262682 2.141871 1.757985 1.634376 1.355578 2.354208 2.410421 1.848095 1.222318 1.310920 1.372618 1.487524 1.325720 1.197918 1.887593 1.289881 1.272605 1.845744 1.477027 1.309953 1.426574 1.423292 1.761656 1.709785 1.666328 1.629163 1.451194 1.671831 1.960100 2.335590 3.179929 3.636377 2.771110 1.852294 1.565813 1.135408 1.229429 1.370211 1.547233 1.784845 1.203569 2.106934 1.483966 1.304870 1.412855 1.410502 1.398888 1.396110 1.384221 1.209801 1.619974 1.421925 1.458108 1.598278 1.207561 1.596738 1.602007 1.070411 1.210512 1.509686 1.442173 1.057392 1.235610 1.495483 1.376766 1.148669 1.299049 1.342990 1.964149 1.541368 1.577811 1.516843 1.268422 1.439592 1.229681 1.387818 1.914556 1.418293 1.330528 1.478368 1.312013 1.451552 1.490197 1.398493 1.873651 1.558090 1.572735 1.523734 1.578598 1.532552 1.578450 1.741565 1.442550 1.976720 1.704733 1.720393 1.705472 1.710438 1.689093 1.807495 1.865898 1.650866 1.660956 2.137050 2.264582 2.256302 1.834830 1.916476 2.307068 2.126518 2.170241 1.860035 2.139256 1.889302 2.021155 2.222084 1.871739 1.856810 1.847223 2.203899 2.113434 2.323824 2.034287 2.285592 1.998365 2.143741 2.125751 1.718973 2.308680 2.039431 1.976374 2.218369 2.411795 2.723799 2.273449 3.067767 2.565541 2.164762 2.260249 1.869271 2.250149 2.517336 2.649446 2.555961 2.514604 2.350730 2.278761 2.781939 2.718816 3.073810 2.932326 2.574059 2.713550 2.788084 2.570666 3.233725 2.834037 2.849856 2.978089 2.935386 2.895372 2.927001 2.971533 2.921429 3.003092 2.958541 3.134521 2.929856 2.972551 3.005335 2.956595 3.005540 2.996716 2.930482 2.938051 2.633843 2.606009 2.828316 2.882977 3.042729 2.585801 3.159884 2.851787 2.661110 2.786969 2.608945 2.639308 3.060375 2.999446 2.932908 2.767324 2.787571 2.685561 3.272083 2.720609 2.831501 2.734948 2.828072 2.937834 2.926956 2.779882 2.715928 3.022905 3.218918 3.043079 3.770429 3.862611 4.019328 5.470410 6.221031 6.359762 6.455329 57.406422 57.410503 57.395312 57.403904 57.408919 57.406754 57.405168 57.409548 57.411021 57.401762 57.407775 57.383026 57.392756 57.383437 57.383857 57.396916 57.398541 57.395429 57.383975 57.383525 80.088312 80.071616 80.050308 105.842215 135.441511 135.437898 135.432404 1.306459481144D+03 PT8805.200S 2017-12-11T19:33:19.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 F F F O N N N 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 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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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13103 0.86124 1.03026 0.91338 1.33474 1.32336 1.25094 0.46479 0.44390 0.41434 1.13104 0.86124 1.03111 0.91348 1.34897 1.38945 1.16624 0.47407 0.48400 0.36818 1.13102 0.86124 1.03046 0.91233 1.12489 1.37985 1.40630 0.34142 0.47623 0.50080 1.13232 0.85936 0.94631 0.89452 1.03496 1.10502 1.29466 0.24140 0.29626 0.45087 1.15937 0.83097 0.82568 0.75306 1.03640 0.96962 1.00871 0.21919 0.13656 0.16872 1.15918 0.83098 0.82245 0.76275 0.92918 0.97216 1.16398 0.11048 0.14523 0.40753 1.15995 0.83005 0.89478 0.83684 0.78942 1.09795 0.96219 -0.02949 0.22647 0.32396 1.17431 0.81417 0.73095 0.64850 0.86485 0.82175 0.95371 0.07777 0.09129 0.21662 1.17448 0.81404 0.75432 0.61802 0.89083 0.70336 0.97291 0.05627 0.06855 0.22267 1.17436 0.81427 0.73454 0.61348 0.81410 0.94382 0.86333 0.10854 0.19536 0.06443 1.17436 0.81426 0.73480 0.61602 0.93942 0.86703 0.81270 0.19635 0.06589 0.10819 1.17432 0.81392 0.75963 0.33978 0.94546 0.82212 0.82825 -0.13758 -0.03101 0.18642 1.17425 0.81383 0.74696 0.48899 0.88914 0.91695 0.84047 -0.08403 -0.02549 0.22246 1.17431 0.81396 0.77811 0.24557 0.80185 0.91170 0.84690 0.01172 0.10003 0.19293 1.17435 0.81407 0.76595 0.29862 0.85550 0.90714 0.82311 -0.09571 -0.15823 0.14847 1.17433 0.81410 0.75055 0.51605 0.93471 0.89806 0.79902 0.15097 0.02631 0.23825 1.17439 0.81404 0.75382 0.55082 0.95214 0.89862 0.75904 0.16683 0.05365 0.21728 1.17426 0.81434 0.72726 0.67792 0.92015 0.92165 0.86246 0.21673 0.23151 0.12362 1.17426 0.81435 0.72716 0.67580 0.92471 0.86144 0.91887 0.23522 0.12054 0.21543 1.17432 0.81395 0.74770 0.60918 0.94227 0.90598 0.78254 0.18503 0.13706 0.22636 1.17434 0.81407 0.75204 0.54499 0.89247 0.94739 0.78790 0.07652 0.15992 0.22012 1.17443 0.81414 0.75611 0.53685 0.92352 0.91400 0.75965 0.03780 0.07789 0.22789 1.17440 0.81418 0.75313 0.52970 0.90260 0.92786 0.77891 -0.02655 0.14170 0.24637 1.17429 0.81403 0.75535 0.39985 0.93025 0.86156 0.83925 -0.16701 -0.13107 0.18698 1.17440 0.81411 0.75526 0.53190 0.91747 0.91545 0.77612 0.12664 -0.02784 0.22685 1.17436 0.81407 0.75197 0.56195 0.90753 0.92903 0.78160 0.12691 0.10314 0.21027 1.17490 0.81368 0.81496 0.36857 0.68126 0.90611 0.69165 0.09986 0.11051 0.08326 0.51203 0.27344 0.51574 0.26354 0.51161 0.24475 0.51373 0.26258 0.51305 0.29760 0.51781 0.27517 0.51273 0.29471 0.51809 0.27442 0.51570 0.24664 0.51280 0.22836 0.50934 0.28266 0.50884 0.26129 0.51240 0.27878 0.50930 0.28250 0.50873 0.26080 0.51229 0.28012 0.50541 0.18492 0.51589 0.24138 0.51517 0.25725 0.51505 0.25391 0.51479 0.24967 0.51187 0.22419 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 F F F O N N N 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 H H -0.167990 -0.167796 -0.164550 -0.255687 -0.108273 -0.303930 -0.092130 -0.393918 -0.275443 -0.326220 -0.329012 0.298680 0.016473 0.122912 0.466709 -0.302348 -0.340628 -0.669901 -0.667783 -0.524372 -0.369769 -0.222265 -0.242285 0.336513 -0.210348 -0.360835 0.255223 0.214536 0.220718 0.243649 0.223689 0.189351 0.207020 0.192559 0.207491 0.237663 0.258836 0.208004 0.229867 0.208820 0.208208 0.230472 0.207593 0.309673 0.242732 0.227577 0.231040 0.235536 0.263940 0.00000 5.14954462e-01 1.73054180e+00 -4.39342980e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3089 4.3986 -0.1117 4.5906 -132.7574 -160.9040 -161.0786 -18.2667 -6.5222 -0.0151 18.8226 -9.3240 -9.4986 -18.2667 -6.5222 -0.0151 -71.3938 145.6089 -19.2650 1.6378 34.8065 24.5456 -18.2464 -4.2031 -33.3857 4.3005 -10686.0143 -6497.4528 -933.1797 -30.5771 120.5229 -24.1873 159.9572 275.0616 325.2914 -3071.3364 -2077.3478 -1316.8984 99.4273 82.3744 64.7166 0 -1312.7065505 8.274E-9 4.523E-6 13.99416,-6.9321579,-7.0620021,-13.5808712,-4.8490846,-0.0112185 C01 [X(C20H22F3N3O1)] 0.5149545 1.7305418 -0.0439343 @ 0.000007732 0.000002898 -0.000000640 -0.000003918 -0.000001607 -0.000010780 -0.000009404 0.000003206 0.000006157 0.000005103 -0.000002053 0.000005858 -0.000002137 0.000000595 0.000000410 0.000012553 -0.000015842 0.000019605 -0.000011562 0.000000624 -0.000008867 0.000001291 -0.000003937 0.000001602 -0.000003285 0.000005835 -0.000002715 0.000002414 -0.000002287 0.000001327 -0.000000720 -0.000002689 0.000000346 -0.000002033 0.000018136 -0.000015905 -0.000001801 0.000000934 -0.000006131 -0.000000828 -0.000003739 0.000003379 0.000004426 0.000003449 -0.000010866 0.000001989 -0.000002266 0.000001757 0.000003290 -0.000005005 0.000001381 -0.000000611 -0.000000026 0.000001036 -0.000000642 -0.000000946 0.000001828 0.000001842 0.000003929 0.000008421 -0.000004701 -0.000000298 0.000006694 0.000004729 0.000003546 -0.000003918 -0.000002778 0.000001385 -0.000000841 -0.000005768 0.000003752 -0.000004093 0.000002946 0.000006410 -0.000003381 -0.000000150 -0.000000924 0.000001707 0.000002113 -0.000000221 0.000008966 0.000000356 -0.000000644 -0.000000644 0.000000661 -0.000002112 0.000001292 0.000000623 -0.000001230 0.000000361 -0.000001044 -0.000001776 0.000000186 -0.000001903 -0.000002499 0.000001161 -0.000000358 -0.000002295 0.000000780 -0.000000912 -0.000002489 0.000001825 -0.000000338 -0.000001288 0.000000113 0.000004240 0.000005868 -0.000004162 0.000001120 0.000000596 -0.000001416 -0.000000639 -0.000001104 0.000001377 -0.000001051 -0.000000957 0.000000130 -0.000001067 -0.000000424 0.000000306 -0.000001181 -0.000002200 0.000001467 -0.000001240 -0.000001352 0.000001377 -0.000001277 -0.000001712 0.000002057 -0.000000348 -0.000000500 -0.000002207 -0.000001059 -0.000003744 -0.000000068 0.000002475 0.000001259 -0.000001349 0.000002721 -0.000000144 -0.000002343 -0.000000274 0.000002847 -0.000001079 0.000000405 0.000003038 -0.000001503 355.2287095999997 AuxInfo=1/0/N:18,19,10,11,23,22,25,26,21,17,16,8,9,20,24,15,13,12,14,27,1,2,3,7,5,6,4/E:(1,2)(3,4)(21,22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2/rA:49FFFONNN2CCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s4s8;s5;s5;s6;s12;s4s7s13;s6;s12;s13;s10;s11;s15;s15;s16;s17s22;s20;s21;s24s25;s1s2s3s24;s8;s8;s9;s9;s10;s10;s11;s11;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000210681 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H22F3N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 355.2287095999997 0 1 AuxInfo=1/0/N:18,19,10,11,23,22,25,26,21,17,16,8,9,20,24,15,13,12,14,27,1,2,3,7,5,6,4/E:(1,2)(3,4)(21,22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2/rA:49FFFONNN2CCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s4s8;s5;s5;s6;s12;s4s7s13;s6;s12;s13;s10;s11;s15;s15;s16;s17s22;s20;s21;s24s25;s1s2s3s24;s8;s8;s9;s9;s10;s10;s11;s11;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18568.inp" -scrdir="/scratch/" chk=000210681-Freq.chk nprocshared=4 mem=7GB #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 000210681 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 19 19 19 16 14 14 14 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 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 2 2 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 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| 0.000210 0.000037 0.110385 0.024359 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.436589e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2367.1525185490 314 736 314 99 99 IExCor= 1009 DFT=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 0 355.2287095999997 AuxInfo=1/0/N:18,19,10,11,23,22,25,26,21,17,16,8,9,20,24,15,13,12,14,27,1,2,3,7,5,6,4/E:(1,2)(3,4)(21,22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2/rA:49FFFONNN2CCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s4s8;s5;s5;s6;s12;s4s7s13;s6;s12;s13;s10;s11;s15;s15;s16;s17s22;s20;s21;s24s25;s1s2s3s24;s8;s8;s9;s9;s10;s10;s11;s11;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261991 0.000000 2.271297 2.265088 0.000000 8.414706 7.990788 6.694024 0.000000 9.288025 9.044184 7.206555 3.742991 0.000000 6.039891 5.668736 5.048647 3.530836 6.575764 0.000000 6.239378 5.891232 4.806208 2.395688 5.155867 1.422937 0.000000 9.314244 8.989542 7.320539 2.426825 1.482633 5.648858 4.283637 0.000000 7.951436 7.634638 6.043453 1.493746 2.461101 4.175232 2.780104 1.532703 0.000000 10.417479 10.355158 8.404564 4.845932 1.486240 7.812218 6.406541 2.487664 3.702269 0.000000 9.401953 8.870659 7.190879 4.450776 1.488626 7.072679 5.685394 2.476667 3.227792 2.489954 0.000000 7.358503 6.885251 6.432583 3.607911 7.133489 1.407878 2.334765 5.984963 4.673929 8.311901 7.673486 0.000000 8.259601 7.755806 7.021030 2.484748 6.201167 2.275237 2.324297 4.910669 3.805151 7.308660 6.802026 1.435480 0.000000 7.587310 7.153404 6.091837 1.370567 4.877497 2.201167 1.348425 3.702698 2.430485 6.050165 5.494858 2.282800 1.444954 0.000000 4.811277 4.572268 4.209258 4.783890 7.406974 1.417641 2.431290 6.679420 5.153072 8.658781 7.827158 2.572556 3.675026 3.530271 0.000000 8.053708 7.531135 7.417638 4.898204 8.511742 2.592869 3.731769 7.312765 6.058147 9.671979 9.028751 1.418249 2.477879 3.637345 3.310639 0.000000 9.647389 9.080616 8.420624 3.191318 6.879544 3.623007 3.712675 5.462843 4.669643 7.862648 7.492841 2.482831 1.413690 2.630356 4.978150 2.889424 0.000000 10.317127 10.573471 8.503022 5.123211 2.521852 7.830680 6.490311 3.158141 4.058106 1.540322 3.818071 8.354569 7.425090 6.203860 8.618913 9.698261 8.013617 0.000000 9.055656 8.614187 6.849359 5.644278 2.526562 7.789536 6.429455 3.798914 4.270367 3.184904 1.540429 8.593516 7.899773 6.519596 8.313265 9.973978 8.743244 4.309410 0.000000 3.646155 3.352706 2.799744 5.143566 7.094883 2.441058 2.799280 6.633909 5.119906 8.381833 7.361684 3.778599 4.643206 4.108077 1.418545 4.650060 6.020523 8.409673 7.605240 0.000000 5.040579 5.020118 5.054402 5.973742 8.754969 2.476696 3.720130 7.980727 6.468027 9.959115 9.231285 3.125403 4.463937 4.656555 1.419542 3.291166 5.586578 9.814053 9.712854 2.452790 0.000000 9.453777 8.869463 8.730936 5.252817 8.987215 3.790514 4.684954 7.661598 6.600769 10.068037 9.529336 2.416264 2.797065 4.206795 4.685010 1.408728 2.459641 10.128258 10.625455 5.998651 4.677939 0.000000 10.173293 9.570954 9.180693 4.570334 8.279363 4.198653 4.690076 6.868829 6.029813 9.266816 8.860153 2.821665 2.419372 3.831950 5.374292 2.481133 1.406954 9.380217 10.088708 6.584094 5.659319 1.426286 0.000000 2.430792 2.437523 2.436734 6.532677 8.223495 3.727617 4.194371 7.900688 6.410719 9.477567 8.430755 4.985677 5.982020 5.508827 2.441003 5.643894 7.334903 9.451831 8.479066 1.407424 2.812455 7.039866 7.781563 0.000000 4.234378 4.446554 4.848620 7.203975 9.684207 3.757815 4.858049 9.056007 7.526818 10.890046 10.093826 4.521580 5.850911 5.931114 2.450349 4.605663 6.991582 10.715253 10.398260 2.824403 1.410701 5.970347 7.028617 2.429128 0.000000 2.864346 3.188174 3.714864 7.461939 9.467454 4.261716 5.067489 9.040293 7.521957 10.692167 9.755374 5.306875 6.510625 6.304804 2.844294 5.645275 7.773644 10.570546 9.860918 2.462892 2.453796 7.046671 7.993020 1.416384 1.409132 0.000000 1.419177 1.427351 1.412822 7.282741 8.340522 4.955888 5.115639 8.274206 6.882935 9.574949 8.379104 6.277941 7.126772 6.446411 3.816403 7.037241 8.508334 9.620281 8.161278 2.515403 4.314584 8.412615 9.069723 1.502420 3.801359 2.514446 0.000000 9.953740 9.401886 7.912174 2.593870 2.171207 5.962699 4.677122 1.114929 2.175315 3.093293 2.611363 6.124230 4.942809 3.908269 7.084522 7.370847 5.293874 4.026288 4.118595 7.107073 8.386972 7.577112 6.677026 8.416912 9.517072 9.549212 8.819323 0.000000 9.891522 9.741084 8.016406 2.684420 2.126944 5.979117 4.685204 1.104063 2.156992 2.517374 3.381668 6.189068 5.038755 3.970732 7.069789 7.466778 5.441338 2.759903 4.637629 7.168180 8.280940 7.712223 6.833061 8.445377 9.405342 9.497889 8.920497 1.781124 0.000000 7.433516 7.425486 5.656241 2.131395 2.775173 4.091138 2.726465 2.192337 1.104287 3.811491 3.773568 4.765010 4.090052 2.709021 4.908046 6.166342 5.082903 3.771845 4.547056 4.826014 6.164502 6.832651 6.387337 6.034748 7.146903 7.111458 6.503694 3.102191 2.480750 0.000000 7.378510 6.843022 5.341563 2.124620 2.721239 4.089616 2.713986 2.203341 1.106116 4.157058 2.983481 4.758165 4.085119 2.700904 4.908800 6.139126 5.070487 4.727972 3.847477 4.656593 6.300920 6.800272 6.363997 5.900598 7.261660 7.110564 6.230601 2.590622 3.097130 1.793537 0.000000 11.365737 11.201085 9.331909 5.059619 2.163328 8.304759 6.926094 2.711204 4.162653 1.119671 2.950023 8.638342 7.504129 6.367817 9.274601 9.943344 7.865337 2.189847 3.896234 9.113972 10.564488 10.189527 9.258509 10.282082 11.580745 11.472182 10.460939 2.979212 2.558286 4.455373 4.695014 0.000000 10.643455 10.577462 8.594576 5.769814 2.102537 8.581164 7.161626 3.403090 4.515210 1.105058 2.543955 9.178945 8.237317 6.927301 9.328405 10.560896 8.851329 2.161553 2.737960 8.906892 10.656036 11.018129 10.257422 9.915007 11.502793 11.185205 9.850502 3.919194 3.595527 4.601042 4.771035 1.781650 0.000000 10.482948 9.858140 8.256836 5.029461 2.162198 7.905235 6.538212 2.955087 4.001243 2.692449 1.119535 8.372909 7.386953 6.178898 8.749469 9.682963 7.908358 4.202670 2.190346 8.354238 10.149979 10.055948 9.270362 9.458427 11.066068 10.773234 9.428659 2.745966 3.725175 4.662208 3.853123 2.746639 2.654218 0.000000 8.884271 8.152006 6.655405 3.935549 2.107691 6.345458 5.017669 2.515214 2.861978 3.404407 1.106312 6.927123 6.112574 4.850177 7.104184 8.247979 6.836118 4.618206 2.162761 6.657428 8.517632 8.765934 8.157827 7.758803 9.392919 9.075908 7.759710 2.443385 3.586817 3.597338 2.331344 3.796165 3.617957 1.780625 0.000000 7.683680 7.182724 7.333302 5.809432 9.310134 2.971166 4.307540 8.188767 6.853316 10.505861 9.785196 2.207549 3.482732 4.486757 3.210692 1.091792 3.980187 10.502681 10.626151 4.551707 2.775530 2.170069 3.462838 5.313002 3.921133 5.073790 6.752511 8.294799 8.386711 6.883145 6.841365 10.845814 11.355554 10.494995 8.979314 0.000000 10.387798 9.814275 9.003042 3.038124 6.480631 4.454135 4.241933 5.011948 4.516456 7.348511 7.117963 3.473134 2.180818 2.969098 5.855591 3.983433 1.094134 7.559884 8.473956 6.782843 6.575018 3.461089 2.188374 8.143561 7.977898 8.688036 9.230627 4.720645 4.895996 5.046440 5.036967 7.214999 8.362718 7.405761 6.542225 5.074075 0.000000 11.282137 11.613056 9.506338 6.133576 3.472435 8.889754 7.567197 4.135807 5.136820 2.187863 4.631240 9.374603 8.411873 7.240020 9.681241 10.695310 8.918877 1.106100 5.018355 9.481724 10.848022 11.072000 10.272297 10.498500 11.741997 11.601268 10.641610 4.892586 3.635452 4.857526 5.817628 2.509868 2.500045 4.839950 5.528513 11.515418 8.401796 0.000000 9.508399 9.911410 7.764260 5.325503 2.772867 7.615015 6.295174 3.570049 4.116707 2.181162 3.982322 8.302846 7.534499 6.239670 8.241887 9.673108 8.290290 1.103788 4.153105 7.906977 9.419803 10.245727 9.636278 8.838806 10.208481 9.964346 8.910751 4.566222 3.363565 3.605780 4.660957 3.106191 2.502284 4.590542 4.734634 10.391983 7.971299 1.796814 0.000000 10.275448 10.552079 8.547130 4.520829 2.829143 7.263546 5.990037 2.913651 3.704041 2.206299 4.280663 7.663920 6.692200 5.579668 8.140612 8.957721 7.199532 1.105512 5.019506 8.104060 9.271142 9.314892 8.535294 9.212390 10.251117 10.244265 9.550942 3.802142 2.196520 3.374207 4.572401 2.575119 3.099362 4.684087 4.894595 9.793832 6.734039 1.783747 1.786864 0.000000 9.357095 8.701811 7.122506 6.311891 3.476143 8.322552 7.019089 4.609896 5.031213 4.155210 2.187335 9.121440 8.464778 7.131718 8.800747 10.463326 9.290794 5.374255 1.106044 8.026049 10.208313 11.113400 10.599870 8.843668 10.848448 10.247841 8.424126 4.726666 5.526110 5.425560 4.444670 4.719446 3.644348 2.510388 2.498545 11.085555 9.033124 6.037045 5.251946 6.080257 0.000000 8.010554 7.688552 5.835304 5.486180 2.779516 7.202217 5.882897 3.951881 4.049697 3.608689 2.182103 8.140746 7.601064 6.182093 7.581398 9.531243 8.584992 4.425993 1.103723 6.772251 8.956415 10.304365 9.897717 7.558038 9.551137 8.943139 7.175541 4.463707 4.792050 4.128162 3.536241 4.500285 3.291526 3.107105 2.505869 10.104490 8.444132 5.234578 4.019323 5.070288 1.796419 0.000000 9.736332 9.471653 7.596068 6.349540 2.833248 8.629417 7.243766 4.273782 4.944445 2.947041 2.206112 9.430994 8.693363 7.300803 9.154954 10.828802 9.501766 3.980057 1.105051 8.451886 10.534363 11.459669 10.874745 9.293541 11.208081 10.662349 8.944291 4.675812 4.922862 5.094561 4.703054 3.674639 2.164591 2.575099 3.100280 11.501301 9.173358 4.486409 3.822325 4.869254 1.783784 1.785923 0.000000 3.980595 3.517526 2.471751 4.554891 6.136095 2.647096 2.434483 5.780726 4.310367 7.457430 6.319860 4.009732 4.561789 3.735501 2.169731 5.096740 5.957019 7.593088 6.527835 1.091567 3.436385 6.346947 6.718958 2.185332 3.915711 3.457238 2.745637 6.256745 6.409992 4.080616 3.724848 8.207049 7.931858 7.322103 5.618934 5.196820 6.579188 8.676980 7.099191 7.375453 6.934720 5.704941 7.393240 0.000000 6.089549 6.090632 6.114132 6.109408 9.185710 2.732050 4.086041 8.274460 6.811958 10.340183 9.751402 2.885381 4.265950 4.762686 2.187472 2.673661 5.190078 10.145285 10.362445 3.446033 1.091827 3.960537 5.050743 3.902682 2.166490 3.434481 5.405031 8.635233 8.466861 6.538705 6.780118 10.865322 11.115980 10.618114 9.046067 2.052654 6.226872 11.153054 9.833147 9.501259 10.897411 9.666656 11.169195 4.342329 0.000000 10.110708 9.506640 9.552038 6.341981 10.078258 4.724672 5.723603 8.744096 7.695812 11.152339 10.603471 3.410693 3.892578 5.299810 5.446816 2.161421 3.442610 11.201169 11.700152 6.786551 5.206371 1.095764 2.180464 7.709421 6.380506 7.551614 9.115356 8.630413 8.778238 7.920800 7.878560 11.252357 12.107776 11.112187 9.822109 2.480521 4.357193 12.132143 11.322776 10.368957 12.165425 11.375766 12.545373 7.231940 4.376394 0.000000 11.264691 10.631335 10.262195 5.335311 8.952254 5.292161 5.728661 7.501146 6.824460 9.859049 9.533708 3.916114 3.419338 4.774305 6.463404 3.459475 2.173581 9.991286 10.836262 7.676308 6.695157 2.182938 1.094818 8.868238 8.046486 9.049826 10.157303 7.212710 7.390819 7.237325 7.211727 9.740316 10.872620 9.844659 8.858672 4.346729 2.529527 10.825827 10.338730 9.113508 11.335679 10.724205 11.597162 7.796773 6.025440 2.496139 0.000000 4.902694 5.241456 5.821488 8.121080 10.713542 4.640769 5.826035 10.044968 8.522766 11.892384 11.161754 5.204308 6.585723 6.818224 3.438355 5.032011 7.615676 11.659693 11.482039 3.918910 2.168070 6.306707 7.482166 3.424539 1.094683 2.170996 4.682674 10.502063 10.341453 8.124225 8.306476 12.569558 12.528236 12.127967 10.464141 4.194449 8.642027 12.667622 11.154339 11.153101 11.941708 10.631536 12.280465 5.010055 2.482768 6.550841 8.439944 0.000000 2.591623 3.211822 4.066819 8.518071 10.353595 5.355255 6.128749 10.010939 8.506737 11.559552 10.601851 6.385383 7.603115 7.384374 3.937907 6.653025 8.858037 11.414888 10.593757 3.451363 3.447693 8.042229 9.039044 2.185003 2.183047 1.093649 2.724253 10.544424 10.483151 8.061404 8.060922 12.382122 11.996167 11.638181 9.942632 6.003555 9.779576 12.427650 10.747285 11.135348 10.945037 9.633815 11.372125 4.360138 4.339364 8.481565 10.084421 2.513829 0.000000 C20H22F3N3O 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 0 355.2287095999997 AuxInfo=1/0/N:18,19,10,11,23,22,25,26,21,17,16,8,9,20,24,15,13,12,14,27,1,2,3,7,5,6,4/E:(1,2)(3,4)(21,22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2/rA:49FFFONNN2CCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s4s8;s5;s5;s6;s12;s4s7s13;s6;s12;s13;s10;s11;s15;s15;s16;s17s22;s20;s21;s24s25;s1s2s3s24;s8;s8;s9;s9;s10;s10;s11;s11;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1690263 0.1073166 0.0700859 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= 21321 NPrTT= 109444 LenC2= 16602 LenP2D= 49792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.67D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 295 295 295 295 295 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1312.24664168031 -1312.27838263047 -0.031740950160 -1312.60291226725 -0.324529636775 -1312.58328942687 0.019622840379 -1312.69081474853 -0.107525321660 -1312.70510949978 -0.014294751247 -1312.70618662550 -0.001077125717 -1312.70642782681 -0.000241201310 -1312.70644387110 -0.000016044290 -1312.70652281020 -0.000078939107 -1312.70652966195 -0.000006851752 -1312.70652750231 0.000002159645 -1312.70653018290 -0.000002680595 -1312.70653025397 -0.000000071067 -1312.70653025697 -0.000000002999 -1312.70653025699 -0.000000000018 -1312.70653025709 -0.000000000100 -1312.70653026 17 1.306459641067e+03 -7.804428890777e+03 2.818110200904e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318724 IEndB= 318724 NGot= 939524096 MDV= 939320923 LenX= 939320923 LenY= 939221886 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523288 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 6.44D+02 1.57D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 2.31D+02 2.86D+00. 147 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 8.48D-01 7.12D-02. 147 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 4.45D-04 2.37D-03. 100 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 8.91D-08 1.85D-05. 15 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 7.67D-12 2.46D-07. 3 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 2.69D-15 4.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 706 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.511 17.765 321.120 -14.724 -6.297 148.384 562.472 53.384 587.691 -43.492 -17.330 239.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6931S 2017-12-11T20:02:29.000+01:00 -24.30167 -24.29893 -24.29351 -18.80646 -14.08823 -14.03290 -13.98917 -10.14834 -9.99367 -9.97580 -9.96461 -9.95106 -9.94878 -9.93150 -9.93065 -9.92940 -9.92910 -9.92832 -9.92680 -9.92408 -9.92401 -9.92340 -9.92077 -9.91992 -9.91688 -9.88278 -9.88176 -1.18255 -1.10917 -1.10097 -0.99760 -0.96224 -0.83763 -0.82223 -0.79326 -0.78220 -0.72613 -0.71551 -0.70609 -0.69367 -0.68705 -0.67416 -0.64400 -0.64032 -0.59665 -0.58946 -0.57889 -0.56624 -0.56019 -0.55414 -0.53163 -0.51652 -0.50911 -0.50860 -0.50765 -0.47903 -0.47675 -0.46180 -0.45184 -0.44456 -0.43355 -0.42460 -0.42341 -0.41874 -0.40613 -0.40537 -0.40365 -0.39740 -0.39535 -0.38463 -0.38327 -0.37987 -0.36702 -0.36302 -0.36239 -0.35299 -0.34977 -0.34649 -0.34270 -0.33885 -0.33797 -0.33690 -0.32907 -0.32680 -0.32082 -0.31728 -0.31424 -0.31187 -0.30614 -0.30426 -0.29282 -0.28797 -0.25919 -0.25528 -0.25112 -0.24675 -0.23011 -0.18855 -0.16271 -0.07936 -0.07353 -0.06064 -0.02607 0.01188 0.03180 0.03642 0.04651 0.05052 0.07307 0.07630 0.08382 0.08800 0.09489 0.10010 0.10088 0.10422 0.11108 0.11436 0.11669 0.12178 0.12459 0.12803 0.13533 0.13799 0.14332 0.14777 0.15345 0.15685 0.16118 0.16586 0.16913 0.17104 0.17182 0.17666 0.18283 0.18701 0.18796 0.18974 0.19902 0.20442 0.20725 0.21094 0.21485 0.22051 0.22413 0.23264 0.23655 0.24033 0.24105 0.24976 0.25632 0.25942 0.26303 0.26983 0.27042 0.27657 0.28340 0.28593 0.28962 0.29003 0.29878 0.30221 0.30402 0.30756 0.31011 0.31664 0.33071 0.33379 0.33624 0.34404 0.34677 0.35019 0.35346 0.36130 0.36831 0.37090 0.37543 0.37935 0.38003 0.38467 0.38941 0.39083 0.39454 0.40279 0.40750 0.41144 0.41670 0.42387 0.43122 0.43564 0.43982 0.44273 0.45085 0.45351 0.45817 0.46682 0.46912 0.47770 0.48721 0.49110 0.49887 0.50583 0.51732 0.53388 0.54354 0.55140 0.57397 0.58825 0.59362 0.60881 0.61135 0.62272 0.63716 0.65362 0.66249 0.67145 0.68121 0.69794 0.70397 0.72039 0.73644 0.75495 0.76545 0.77587 0.77992 0.78820 0.80490 0.83597 0.85797 0.86168 0.86968 0.87982 0.88800 0.90502 0.91200 0.91302 0.93000 0.93340 0.94335 0.94779 0.95219 0.96001 0.96581 0.96853 0.98031 0.99301 1.00883 1.01529 1.03330 1.03988 1.04708 1.05909 1.06993 1.07550 1.07840 1.08900 1.09826 1.09855 1.11165 1.11640 1.12268 1.12838 1.13732 1.14032 1.15305 1.16145 1.17715 1.18680 1.19388 1.20531 1.22019 1.25846 1.26387 1.28324 1.30360 1.33731 1.36241 1.39908 1.44470 1.45588 1.47397 1.51279 1.54683 1.78933 1.79944 1.85648 2.18077 22.22752 22.29535 22.40872 22.49411 22.50166 22.53182 22.54407 22.55203 22.55335 22.56394 22.60243 22.62559 22.63180 22.64175 22.64787 22.66430 22.68996 22.69226 22.76171 22.77591 31.49895 31.53407 31.54044 41.55018 52.91211 52.93757 53.06381 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 F F F O N N N 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 H H -0.167984 -0.167792 -0.164545 -0.255705 -0.108142 -0.303967 -0.092155 -0.393800 -0.275424 -0.326478 -0.329016 0.298663 0.016590 0.122991 0.466829 -0.302357 -0.340666 -0.669894 -0.667913 -0.524471 -0.369769 -0.222338 -0.242230 0.336545 -0.210431 -0.360822 0.255223 0.214521 0.220680 0.243631 0.223679 0.189353 0.207092 0.192564 0.207481 0.237650 0.258816 0.208009 0.229884 0.208811 0.208238 0.230503 0.207630 0.309730 0.242689 0.227603 0.231007 0.235562 0.263927 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 F F F O N N N C C C C C C C C C C C C C C C C C C C C -0.167984 -0.167792 -0.164545 -0.255705 -0.108142 -0.303967 -0.092155 0.041401 0.191886 0.069966 0.071029 0.298663 0.016590 0.122991 0.466829 -0.064708 -0.081850 -0.023191 -0.021542 -0.214741 -0.127079 0.005266 -0.011223 0.336545 0.025131 -0.096895 0.255223 0.00000 4.79438610e-01 1.73542528e+00 1.44854514e-01 3.13510834e+02 1.77654616e+01 3.21120125e+02 -1.47235100e+01 -6.29730988e+00 1.48384281e+02 -3.2066 -0.0007 -0.0006 0.0004 2.5824 5.1357 11.5397 13.8637 19.1086 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 11.5342 13.7257 19.0423 25.6722 31.3665 53.6793 63.8832 70.9588 87.9846 95.4096 118.5227 124.3608 143.8177 160.4489 177.6234 192.0501 216.3347 219.5165 229.7027 241.1268 255.7632 286.1729 301.1924 306.4437 329.2981 344.0238 352.4473 382.6423 399.7186 421.0502 426.9692 431.7169 452.3436 475.6695 486.0345 517.8711 557.5202 570.9793 576.2091 608.2324 621.1380 633.5335 638.7689 662.7700 696.9430 731.3301 745.8363 753.2986 755.9547 760.0872 790.8857 795.0514 796.4145 800.1689 821.0750 856.0000 904.0585 907.5513 917.1456 921.6224 947.8904 953.9953 976.2643 983.3636 984.7862 986.1375 991.6355 1015.4858 1018.7401 1048.1869 1052.0267 1061.9588 1063.9288 1076.9519 1085.4131 1087.9062 1098.1042 1117.7371 1123.3345 1149.0184 1162.9259 1169.4858 1188.7139 1205.7821 1209.2088 1231.8391 1263.1803 1275.5572 1285.7951 1289.3458 1289.8658 1308.9315 1319.5279 1361.7665 1362.3411 1365.1359 1371.7493 1385.1828 1388.3390 1388.9791 1396.5375 1414.6184 1427.3230 1457.7450 1461.3355 1463.7824 1468.9070 1470.9122 1480.5170 1481.5439 1485.7706 1486.5413 1488.1109 1491.6911 1508.2022 1583.4557 1598.0444 1621.4867 1625.4262 2855.0833 2863.4508 2911.3165 2982.1775 2983.9564 3005.1184 3021.5987 3033.7989 3050.9319 3073.8361 3076.2408 3083.0772 3092.2485 3093.4639 3136.5026 3148.6989 3152.7225 3171.1301 3173.4298 3182.9046 3192.8547 3195.4266 16.5731 3.3931 6.2072 4.5599 5.0134 4.2031 3.4102 3.5572 2.1214 4.2547 2.5628 6.6547 4.9059 2.3212 2.5993 4.0329 2.6827 4.0307 1.4629 4.1525 4.5874 1.9543 2.4205 6.7304 4.1228 5.1655 4.9409 7.8649 5.2584 3.3867 3.3238 5.7324 2.9139 2.8598 4.7637 10.6220 5.2745 6.0201 6.3220 11.0110 6.6682 6.3787 6.6067 7.6790 2.1020 4.5146 2.9772 4.2413 4.6900 1.7503 1.1666 1.3225 1.3349 1.3805 3.5356 1.3798 1.4044 4.6713 2.2076 1.5215 1.3855 7.5293 1.4162 1.8062 3.9768 3.7522 2.2206 2.4656 5.8184 4.2060 4.2497 1.7023 2.6034 1.9287 2.1493 2.6803 2.6202 1.8605 1.7459 1.6885 1.3725 1.2186 1.1637 2.0610 2.2350 1.6838 2.2051 1.1124 1.2166 2.2979 1.2596 1.4036 1.3740 2.5642 1.3685 1.7114 1.9978 2.0175 1.2344 1.2488 6.4861 5.0660 3.0439 3.8846 1.0716 1.0570 1.0910 1.0629 1.0685 3.4131 1.1129 2.4951 1.1033 1.0746 5.7592 6.7687 6.7973 6.7368 7.4840 1.0719 1.0713 1.0702 1.0358 1.0359 1.0583 1.0878 1.0876 1.0905 1.0989 1.0982 1.1069 1.1004 1.1004 1.0864 1.0879 1.0906 1.0969 1.0952 1.0975 1.0936 1.0929 0.0013 0.0004 0.0013 0.0018 0.0029 0.0071 0.0082 0.0106 0.0097 0.0228 0.0212 0.0606 0.0598 0.0352 0.0483 0.0876 0.0740 0.1144 0.0455 0.1423 0.1768 0.0943 0.1294 0.3724 0.2634 0.3602 0.3616 0.6785 0.4950 0.3538 0.3570 0.6295 0.3513 0.3812 0.6630 1.6784 0.9659 1.1564 1.2367 2.4000 1.5158 1.5084 1.5883 1.9874 0.6016 1.4226 0.9758 1.4180 1.5791 0.5958 0.4299 0.4925 0.4989 0.5208 1.4044 0.5957 0.6763 2.2669 1.0941 0.7614 0.7334 4.0373 0.7953 1.0291 2.2723 2.1499 1.2866 1.4980 3.5578 2.7227 2.7712 1.1311 1.7363 1.3179 1.4919 1.8690 1.8615 1.3695 1.2981 1.3134 1.0936 0.9820 0.9688 1.7655 1.9254 1.5054 2.0731 1.0664 1.1851 2.2507 1.2347 1.4168 1.4095 2.8016 1.4964 1.8791 2.2149 2.2807 1.4018 1.4195 7.4532 5.9731 3.6536 4.8636 1.3483 1.3344 1.3870 1.3549 1.3800 4.4140 1.4475 3.2486 1.4395 1.4088 7.7184 9.9992 10.2274 10.4358 11.6498 5.1479 5.1753 5.3444 5.4274 5.4343 5.6308 5.8514 5.8980 5.9805 6.1175 6.1229 6.1992 6.1995 6.2042 6.2969 6.3545 6.3869 6.4989 6.4983 6.5510 6.5686 6.5751 0.0547 0.0956 0.4536 0.9199 0.5157 0.6828 0.7648 0.3430 0.3376 0.0103 2.2476 1.0111 1.3171 0.2972 1.5320 1.3600 0.6506 0.7199 0.1357 1.4043 7.2339 2.3113 0.3594 2.7012 3.0952 2.1495 2.7349 9.9988 4.0463 4.8283 10.5479 0.7987 9.3865 2.9996 2.5723 0.0467 3.5183 1.9519 1.3663 21.5065 0.0893 11.3557 10.8696 19.1266 30.6602 44.0235 29.6291 37.8794 13.7045 45.2602 6.6680 18.4725 36.8327 11.2600 7.0309 1.0955 1.4703 71.0356 29.2076 63.0738 2.4531 73.6350 1.5582 21.1239 140.5691 51.1848 7.8417 36.9972 123.2686 12.8231 140.1042 28.3325 32.9313 18.5001 2.8843 31.1600 4.5625 2.2928 7.3328 26.3253 6.8109 10.5674 23.1524 109.9946 41.1997 18.4597 141.9597 0.5845 23.1184 85.2850 31.5057 17.9089 63.6864 79.8747 1.9500 52.1676 55.8391 16.2687 23.9045 21.6605 21.9262 26.7888 138.6732 89.4274 16.2074 15.7604 19.7866 6.1705 13.2381 17.4825 5.0861 45.7037 32.9629 3.7798 554.9555 7.8675 48.7732 94.2279 43.1050 35.0421 180.4133 76.3855 30.8930 27.8115 14.8907 19.4069 16.8831 9.7349 35.9606 80.5059 41.7538 30.4985 48.8640 3.2270 9.7037 12.9155 23.9508 2.4245 3.1318 6.4162 7.2350 9 9 9 8 7 7 7 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 1 1 -0.37 0.01 -0.29 0.53 0.11 -0.20 0.01 -0.09 0.53 -0.01 0.00 -0.01 -0.02 -0.01 -0.04 -0.01 0.00 0.02 -0.01 0.00 0.02 -0.01 -0.01 -0.05 -0.01 0.00 -0.01 0.01 0.00 -0.08 -0.06 -0.04 -0.03 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 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