Gaussian 09 GINC-KIMIK2104 CBGUSER 000027258 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 250.19069999999988 0 1 AuxInfo=1/0/N:13,14,12,10,7,17,18,19,20,9,11,8,16,5,6,15,4,2,3,1/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,16.3,17.2,20.1/rA:45O1NNN2CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2s5;s5;;s6s8;s7s8;s5;s8;s11;s11;s1s3;s15;s16;s16;s4s17;s4s18;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s2;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27459.inp" -scrdir="/scratch/" chk=000027258.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000027258 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 16 14 14 14 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 1 1 1 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 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 1.0078250 1.0078250 1.0078250 0 2 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 20 15 3 6 31 15 41 19 20 6 7 11 21 9 22 10 23 24 9 10 12 25 26 27 28 29 13 14 30 32 33 34 35 36 37 38 39 40 16 17 18 19 42 20 43 44 45 1.2285 1.3839 1.466 1.0182 1.3838 1.0147 1.352 1.3521 1.5463 1.5368 1.5307 1.101 1.5382 1.0975 1.5282 1.0943 1.097 1.5378 1.5341 1.5283 1.0965 1.0965 1.0994 1.0966 1.0978 1.5258 1.526 1.0972 1.0951 1.0952 1.0951 1.0938 1.0961 1.0954 1.094 1.0962 1.0954 1.4862 1.3745 1.3746 1.3856 1.0838 1.3856 1.083 1.0851 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 2 2 15 19 6 6 6 7 7 11 2 2 2 5 5 9 5 5 5 10 10 23 9 9 9 10 10 12 6 6 6 8 8 26 7 7 7 8 8 28 5 5 5 13 13 14 8 8 8 32 32 33 11 11 11 35 35 36 11 11 11 38 38 39 1 1 3 15 15 17 16 16 19 16 16 20 4 4 17 4 4 18 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 31 31 15 41 41 20 7 11 21 11 21 21 5 9 22 9 22 22 10 23 24 23 24 24 10 12 25 12 25 25 8 26 27 26 27 27 8 28 29 28 29 29 13 14 30 14 30 30 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 3 16 16 17 18 18 19 42 42 20 43 43 17 44 44 18 45 45 109.8043 106.3044 110.1967 118.6011 117.3323 123.8498 116.3576 111.7399 112.9323 106.6039 110.5821 106.9318 107.7044 112.3972 109.4917 109.2702 110.0243 108.934 106.5476 111.5911 111.4395 110.4733 106.6936 109.5363 106.9287 110.8096 110.5623 109.1633 110.5554 108.1935 107.4552 112.8187 112.0378 107.9037 110.1428 108.6125 104.9397 112.1336 109.2195 109.0418 109.8478 109.7764 106.6658 110.4701 110.4662 110.4961 110.7118 107.8421 106.7577 110.7507 111.3789 110.7177 108.0164 107.8006 108.0418 112.3921 110.5203 111.5284 106.1268 108.5716 107.4365 112.1047 110.5676 111.7045 106.0729 108.6684 107.4589 125.1981 119.184 115.6122 118.9503 118.9742 122.0754 116.7327 123.0296 120.2369 116.7411 124.2953 118.9345 124.0531 115.1613 120.7855 124.0401 115.1464 120.812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D121 D122 D123 D124 D125 D126 D127 D128 6 6 31 31 3 3 3 31 31 31 2 2 41 41 20 20 19 19 7 7 7 11 11 11 21 21 21 6 6 6 11 11 11 21 21 21 6 6 6 7 7 7 21 21 21 2 2 2 5 5 5 22 22 22 5 5 5 23 23 23 24 24 24 10 10 10 12 12 12 25 25 25 9 9 9 12 12 12 25 25 25 9 9 9 10 10 10 25 25 25 5 5 5 14 14 14 30 30 30 5 5 5 13 13 13 30 30 30 1 1 3 3 15 15 18 18 15 15 17 17 16 16 42 42 16 16 43 43 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 3 3 3 3 6 6 6 6 6 6 15 15 15 15 19 19 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 15 41 15 41 5 9 22 5 9 22 1 16 1 16 17 44 18 45 2 9 22 2 9 22 2 9 22 10 23 24 10 23 24 10 23 24 13 14 30 13 14 30 13 14 30 8 26 27 8 26 27 8 26 27 8 28 29 8 28 29 8 28 29 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 17 18 17 18 19 42 19 42 20 43 20 43 4 44 4 44 4 45 4 45 -121.8959 63.2461 118.9175 -55.9406 -174.5109 62.891 -53.4559 -57.741 179.6609 63.314 0.0154 -179.1074 174.5142 -4.6087 -0.0017 -179.9138 0.0179 -179.5483 -67.6423 54.6549 171.1101 57.7837 -179.9191 -63.4639 175.8653 -61.8375 54.6177 -55.1317 -174.2952 66.9847 178.1545 58.991 -59.7291 61.1616 -58.0018 -176.722 52.5358 175.3731 -66.7186 178.5846 -58.578 59.3303 -64.9004 57.9369 175.8452 69.1339 -55.8511 -170.8784 -54.8662 -179.8513 65.1214 -172.8072 62.2077 -52.8196 54.6034 176.6067 -67.1859 176.5467 -61.45 54.7574 -68.0508 53.9524 170.1599 54.5595 -179.4306 -65.0195 177.4983 -56.4918 57.9193 -64.4981 61.5118 175.9229 -53.7799 -175.4239 67.5884 -176.7227 61.6333 -55.3544 65.8608 -55.7832 -172.771 178.5995 -61.1684 59.0737 -58.314 61.9181 -177.8398 59.5558 179.788 -59.97 -69.7894 171.8527 52.4072 167.5167 49.1587 -70.2867 51.0599 -67.2981 173.2564 71.4278 -170.436 -50.8153 -165.876 -47.7397 71.881 -48.7502 69.386 -170.9933 -26.2561 153.8322 152.9229 -26.9888 -179.9227 -0.2408 -0.0139 179.668 179.9371 -2.053 0.0283 178.0382 -0.0001 179.9073 -179.6915 0.216 -0.0309 179.5119 -178.1524 1.3905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 72885 LenC2= 12818 LenP2D= 40535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.27D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00306 0.00391 0.00462 0.00506 0.00557 0.00617 0.00683 0.00948 0.01072 0.01482 0.01867 0.01879 0.01923 0.01982 0.02219 0.02291 0.02300 0.02313 0.02332 0.02355 0.02379 0.02432 0.03373 0.03587 0.03704 0.03871 0.04328 0.04383 0.04583 0.04643 0.04753 0.04841 0.04926 0.05031 0.05243 0.05357 0.05449 0.05494 0.05522 0.05526 0.05631 0.05643 0.05745 0.05960 0.06490 0.07685 0.08241 0.08282 0.08392 0.08773 0.09799 0.12736 0.13091 0.14327 0.15021 0.15735 0.15816 0.15978 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16017 0.16031 0.16103 0.16177 0.16889 0.17528 0.18080 0.20040 0.21787 0.21998 0.22445 0.22849 0.23488 0.24373 0.24775 0.25233 0.26161 0.27395 0.27848 0.28077 0.28645 0.28994 0.29433 0.29618 0.29931 0.30825 0.31292 0.33428 0.33772 0.33897 0.33931 0.34015 0.34047 0.34054 0.34069 0.34093 0.34125 0.34171 0.34185 0.34203 0.34216 0.34224 0.34294 0.34316 0.34373 0.34844 0.35295 0.35368 0.35382 0.35559 0.35984 0.37012 0.43891 0.44517 0.45213 0.46090 0.46830 0.48301 0.49524 0.51459 0.53606 0.54931 0.89847 RFO step: Lambda=-1.75725668D-07. 1 2 0.00097500 0.00000089 0.00000056 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 D121 D122 D123 D124 D125 D126 D127 D128 2.38703 2.65940 2.81426 1.94107 2.63575 1.94575 2.58690 2.58072 2.94770 2.93655 2.96024 2.10419 2.92477 2.11455 2.92323 2.09003 2.09360 2.92274 2.92390 2.91453 2.09398 2.09424 2.09931 2.09383 2.10187 2.92948 2.92965 2.10414 2.09051 2.09471 2.09070 2.08917 2.08968 2.09208 2.08518 2.08954 2.09307 2.86554 2.67684 2.68086 2.66666 2.06722 2.67264 2.07090 2.07018 2.07104 2.01738 1.95131 2.00358 2.12573 2.08360 2.07357 2.03902 1.91911 1.99339 1.83240 1.96722 1.88215 1.86020 1.90449 1.92422 1.92711 1.93793 1.89048 1.87937 1.95791 1.91752 1.90349 1.90777 1.90339 1.87171 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0.00003 -0.00006 -0.00011 -0.00011 -0.00001 -0.00006 -0.00006 -0.00010 -0.00026 -0.00032 -0.00020 -0.00036 -0.00041 -0.00013 -0.00029 -0.00034 -0.00040 -0.00029 -0.00030 -0.00050 -0.00039 -0.00040 -0.00050 -0.00039 -0.00040 -0.00004 -0.00009 -0.00014 -0.00019 -0.00003 0.00013 0.00001 0.00017 -0.00007 -0.00016 -0.00012 -0.00021 0.00004 -0.00007 -0.00013 -0.00024 0.00020 -0.00016 0.00030 -0.00006 2.38710 2.65925 2.81427 1.94094 2.63563 1.94578 2.58684 2.58076 2.94808 2.93651 2.96039 2.10426 2.92479 2.11436 2.92313 2.08996 2.09357 2.92286 2.92396 2.91441 2.09394 2.09421 2.09924 2.09380 2.10185 2.92944 2.92963 2.10414 2.09047 2.09469 2.09066 2.08909 2.08958 2.09209 2.08511 2.08948 2.09307 2.86542 2.67695 2.68092 2.66656 2.06725 2.67247 2.07092 2.07016 2.07102 2.01770 1.95158 2.00422 2.12594 2.08371 2.07326 2.03895 1.91904 1.99339 1.83226 1.96760 1.88218 1.85995 1.90450 1.92429 1.92704 1.93793 1.89042 1.87941 1.95788 1.91758 1.90344 1.90777 1.90334 1.87177 1.90980 1.94041 1.87305 1.94904 1.88945 1.89978 1.97134 1.91324 1.88302 1.91795 1.91340 1.86136 1.95726 1.91342 1.91065 1.91531 1.90317 1.86152 1.96998 1.93974 1.89429 1.90241 1.88886 1.86493 1.93851 1.94093 1.94161 1.87957 1.87773 1.88269 1.96891 1.92571 1.93237 1.87374 1.88066 1.87909 1.96115 1.93081 1.92741 1.87723 1.88395 1.88047 2.16807 2.11816 1.99668 2.05566 2.16967 2.05702 2.07985 2.08219 2.12107 2.07596 2.12899 2.07747 2.15620 2.01879 2.10819 2.15813 2.02000 2.10502 -2.04272 1.07382 1.90333 -1.26332 -3.00556 1.14485 -0.92974 -0.69258 -2.82535 1.38324 -0.09507 3.07155 3.07143 -0.04513 -0.00644 3.13181 0.01344 -3.12030 -1.17565 0.94888 3.00904 1.05635 -3.10230 -1.04214 3.08719 -1.07146 0.98870 -0.95518 -3.08101 1.15523 3.08181 0.95598 -1.09096 1.03341 -1.09242 -3.13936 0.80765 2.95119 -1.28606 3.01462 -1.12503 0.92091 -1.20707 0.93646 2.98240 1.12962 -1.01541 -3.03589 -0.98331 -3.12834 1.13437 -3.05014 1.08802 -0.93246 0.97735 3.10943 -1.13740 3.10877 -1.04233 0.99402 -1.13313 0.99895 3.03531 0.96888 3.11128 -1.13152 3.12989 -1.01089 1.02950 -1.07758 1.06483 3.10521 -0.95554 -3.08655 1.16351 -3.11148 1.04069 -0.99243 1.08056 -1.05045 -3.08357 3.12195 -1.06823 1.03082 -1.02272 1.07029 -3.11385 1.06233 -3.12784 -1.02880 -1.10139 3.08623 1.00777 3.01758 0.92202 -1.15644 0.99544 -1.10013 3.10460 1.06196 -3.12286 -1.04259 -3.03923 -0.94087 1.13940 -1.00178 1.09658 -3.10634 -0.43748 2.65915 2.67988 -0.50667 3.12271 -0.00586 0.02312 -3.10545 -3.11329 -0.01450 -0.01669 3.08210 -0.01197 3.13313 3.11630 -0.02178 -0.00182 3.13155 -3.10190 0.03148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000018 0.005192 0.000975 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.622799e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 20 15 3 6 31 15 41 19 20 6 7 11 21 9 22 10 23 24 9 10 12 25 26 27 28 29 13 14 30 32 33 34 35 36 37 38 39 40 16 17 18 19 42 20 43 44 45 1.2632 1.4073 1.4892 1.0272 1.3948 1.0296 1.3689 1.3657 1.5599 1.554 1.5665 1.1135 1.5477 1.119 1.5469 1.106 1.1079 1.5466 1.5473 1.5423 1.1081 1.1082 1.1109 1.108 1.1123 1.5502 1.5503 1.1135 1.1063 1.1085 1.1064 1.1055 1.1058 1.1071 1.1034 1.1057 1.1076 1.5164 1.4165 1.4187 1.4111 1.0939 1.4143 1.0959 1.0955 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 3 6 2 2 15 19 6 6 6 7 7 11 2 2 2 5 5 9 5 5 5 10 10 23 9 9 9 10 10 12 6 6 6 8 8 26 7 7 7 8 8 28 5 5 5 13 13 14 8 8 8 32 32 33 11 11 11 35 35 36 11 11 11 38 38 39 1 1 3 15 15 17 16 16 19 16 16 20 4 4 17 4 4 18 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 31 31 15 41 41 20 7 11 21 11 21 21 5 9 22 9 22 22 10 23 24 23 24 24 10 12 25 12 25 25 8 26 27 26 27 27 8 28 29 28 29 29 13 14 30 14 30 30 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 3 16 16 17 18 18 19 42 42 20 43 43 17 44 44 18 45 45 115.5874 111.8016 114.7968 121.7953 119.3815 118.8067 116.827 109.9572 114.2126 104.989 112.7136 107.8394 106.5817 109.1193 110.2496 110.4151 111.0351 108.3165 107.6798 112.1799 109.8657 109.062 109.3071 109.0562 107.2408 109.4337 111.1728 107.3195 111.6692 108.2601 108.8427 112.9558 109.6239 107.8927 109.8794 109.6311 106.6445 112.1435 109.6262 109.4717 109.7327 109.0531 106.6593 112.8841 111.1319 108.5294 108.9923 108.2242 106.8594 111.0691 111.2103 111.2428 107.6917 107.5852 107.8705 112.8199 110.3288 110.7265 107.3483 107.7528 107.6598 112.3673 110.6287 110.4325 107.5508 107.9457 107.7429 124.214 121.3665 114.4038 117.783 124.3018 117.8675 119.1628 119.3151 121.5179 118.9402 121.9956 119.0199 123.5399 115.6636 120.7962 123.6482 115.7374 120.613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D120 D121 D122 D123 D124 D125 D126 D127 6 6 31 31 3 3 3 31 31 31 2 2 41 41 20 20 19 19 7 7 7 11 11 11 21 21 21 6 6 6 11 11 11 21 21 21 6 6 6 7 7 7 21 21 21 2 2 2 5 5 5 22 22 22 5 5 5 23 23 23 24 24 24 10 10 10 12 12 12 25 25 25 9 9 9 12 12 12 25 25 25 9 9 9 10 10 10 25 25 25 5 5 5 14 14 14 30 30 30 5 5 5 13 13 13 30 30 30 1 1 3 3 15 15 18 18 15 15 17 17 16 16 42 42 16 16 43 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 3 3 3 3 6 6 6 6 6 6 15 15 15 15 19 19 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 15 41 15 41 5 9 22 5 9 22 1 16 1 16 17 44 18 45 2 9 22 2 9 22 2 9 22 10 23 24 10 23 24 10 23 24 13 14 30 13 14 30 13 14 30 8 26 27 8 26 27 8 26 27 8 28 29 8 28 29 8 28 29 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 17 18 17 18 19 42 19 42 20 43 20 43 4 44 4 44 4 45 4 -116.9745 61.5321 109.2075 -72.2859 -172.2124 65.5922 -53.2701 -39.7716 -161.967 79.1707 -5.4104 176.0171 176.0747 -2.4978 -0.3701 179.4321 0.7783 -178.7918 -67.3509 54.3701 172.4077 60.5071 -177.7719 -59.7343 176.8875 -61.3915 56.6462 -54.7289 -176.5284 66.1958 176.5883 54.7888 -62.487 59.2198 -62.5797 -179.8555 46.3014 169.1112 -73.6643 172.7381 -64.4521 52.7724 -69.1525 53.6573 170.8818 64.7255 -58.1682 -173.9322 -56.3328 -179.2266 65.0095 -174.7557 62.3505 -53.4134 55.9792 178.1277 -65.1988 178.0973 -59.7542 56.9192 -64.9489 57.1997 173.8731 55.4941 178.2456 -64.8593 179.3122 -57.9364 58.9587 -61.7681 60.9834 177.8784 -54.7236 -176.8114 66.6951 -178.2492 59.6629 -56.8306 61.9454 -60.1424 -176.6359 178.8701 -61.2067 59.0597 -58.5939 61.3293 -178.4042 60.8678 -179.209 -58.9426 -63.099 176.843 57.759 172.9062 52.8482 -66.2358 57.042 -63.0161 177.9 60.8687 -178.9105 -59.719 -174.1064 -53.8855 65.3059 -57.3693 62.8516 -177.957 -25.0633 152.3634 153.5542 -29.0191 178.9201 -0.3435 1.3246 -177.9391 -178.3743 -0.8211 -0.9495 176.6036 -0.6884 179.5191 178.5584 -1.234 -0.1158 179.4343 -177.7428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.19069999999988 AuxInfo=1/0/N:13,14,12,10,7,17,18,19,20,9,11,8,16,5,6,15,4,2,3,1/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,16.3,17.2,20.1/rA:45O1NNN2CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2s5;s5;;s6s8;s7s8;s5;s8;s11;s11;s1s3;s15;s16;s16;s4s17;s4s18;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s2;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.762515 0.000000 2.320382 1.383868 0.000000 4.965758 6.367463 5.005252 0.000000 4.910474 2.503549 3.716984 8.620448 0.000000 3.827714 1.465970 2.332134 7.108810 1.546349 0.000000 4.823766 3.090917 4.366217 9.157237 1.536768 2.552104 0.000000 3.612762 3.067157 3.660774 7.553643 2.974387 2.562335 2.540776 0.000000 3.718418 2.453546 2.840830 6.892055 2.527082 1.538185 2.953124 1.537805 0.000000 4.731857 3.659480 4.648145 8.974582 2.534867 2.981207 1.528225 1.534096 2.528741 0.000000 5.639387 3.014016 4.250711 9.215029 1.530672 2.564894 2.521606 4.408926 3.908513 3.885611 0.000000 4.376624 4.449865 4.752887 7.801462 4.369811 3.904688 3.885966 1.528342 2.520247 2.517088 5.860822 0.000000 6.214132 3.457225 4.349249 9.011476 2.510888 2.950723 3.874072 5.294196 4.378934 5.045665 1.525800 6.673172 0.000000 6.934572 4.450136 5.740820 10.725646 2.511023 3.904215 2.958488 5.288628 5.035594 4.355439 1.526039 6.649607 2.510745 0.000000 1.228532 2.379830 1.383836 4.249268 4.733574 3.408268 5.030957 3.856267 3.449503 5.049515 5.392894 4.681856 5.673002 6.819857 0.000000 2.344956 3.709189 2.429403 2.763042 6.037705 4.595764 6.455887 5.051121 4.498904 6.374829 6.671404 5.605793 6.725090 8.147100 1.486227 0.000000 2.801595 4.802739 3.638338 2.417802 7.195346 5.825674 7.443264 6.000577 5.685716 7.321563 7.789553 6.434886 7.930308 9.233942 2.464895 1.374484 0.000000 3.532769 4.177940 2.809446 2.417734 6.282871 4.751336 6.955245 5.506329 4.624678 6.855551 6.921413 5.977232 6.708002 8.427914 2.465265 1.374563 2.405247 0.000000 4.166702 6.014237 4.745719 1.351988 8.383079 6.944861 8.728525 7.175916 6.749086 8.559277 8.969271 7.472584 8.962493 10.447019 3.718143 2.350003 1.385609 2.728682 0.000000 4.667554 5.550858 4.173419 1.352077 7.650387 6.113657 8.335169 6.786764 5.924489 8.182265 8.261334 7.100106 7.952130 9.774602 3.718462 2.350175 2.728899 1.385608 2.297638 0.000000 5.758082 3.414210 4.463797 9.182316 1.100954 2.139220 2.135236 3.300101 2.731910 2.745902 2.140097 4.457205 2.761703 2.703252 5.510583 6.717648 7.941199 6.794967 9.062516 8.123684 0.000000 4.490288 2.101331 2.537440 7.001972 2.167285 1.097522 3.486085 3.473273 2.128896 3.930998 2.828740 4.643021 2.613409 4.194500 3.799041 4.735580 6.057407 4.590823 7.034225 5.879058 2.416167 0.000000 5.863517 4.101855 5.415998 10.247517 2.188242 3.508515 1.094264 3.456960 3.928472 2.119816 2.777025 4.632308 4.200792 2.601636 6.109040 7.542378 8.515735 8.033884 9.811311 9.415119 2.470946 4.322597 0.000000 4.274607 2.840986 4.135258 8.876706 2.178138 2.860267 1.096974 2.847086 3.395681 2.158710 2.769365 4.249601 4.174940 3.323960 4.642006 6.120788 6.974450 6.804313 8.313214 8.177451 3.057637 3.872461 1.760630 0.000000 2.706633 2.775787 3.300107 7.087529 3.378079 2.835477 2.810070 1.096530 2.162009 2.146224 4.609832 2.131571 5.557927 5.579050 3.213089 4.491285 5.286563 5.194242 6.541983 6.470913 3.982616 3.829912 3.787352 2.675772 0.000000 3.353711 2.704344 2.520399 5.903867 3.499030 2.198644 3.969349 2.174508 1.096502 3.481677 4.748610 2.737553 5.021793 5.996477 2.902573 3.682147 4.885695 3.688962 5.841234 4.931239 3.738506 2.502053 4.984953 4.253329 2.508504 0.000000 4.794570 3.384375 3.764275 7.573163 2.777347 2.148136 3.338601 2.157032 1.099419 2.793382 4.191085 2.726274 4.520727 5.144100 4.460085 5.374221 6.602923 5.289984 7.571205 6.512025 2.524192 2.379426 4.125152 4.045166 3.060677 1.741438 0.000000 5.032903 4.408210 5.383577 9.524570 3.477642 3.967141 2.154402 2.167589 3.478852 1.096633 4.671336 2.770866 5.959491 4.966373 5.579215 6.917882 7.716074 7.545043 8.986897 8.847036 3.750799 4.970106 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0.51692 0.24742 0.51543 0.27112 0.51485 0.27190 0.50050 0.20686 0.51179 0.20860 0.51964 0.24670 0.52140 0.22718 0.52211 0.23056 3.0800 -3.1457 -1.9830 4.8285 -134.0201 -121.2302 -121.0366 -2.3878 -4.1731 -0.5229 -8.5911 4.1988 4.3923 -2.3878 -4.1731 -0.5229 70.4930 -11.7455 1.7801 -12.6017 18.4558 48.1883 -34.2774 -8.5464 7.2300 -5.7682 -8663.5139 -1924.2482 -678.9061 -121.8422 -315.6359 24.8791 11.9599 5.5469 10.4336 -1638.8240 -1312.9828 -435.8158 20.3740 26.6731 32.5710 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19069999999988 AuxInfo=1/0/N:13,14,12,10,7,17,18,19,20,9,11,8,16,5,6,15,4,2,3,1/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,16.3,17.2,20.1/rA:45O1NNN2CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2s5;s5;;s6s8;s7s8;s5;s8;s11;s11;s1s3;s15;s16;s16;s4s17;s4s18;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s2;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.852503 0.000000 2.349955 1.407293 0.000000 5.108440 6.545858 5.153335 0.000000 4.993784 2.484497 3.780395 8.831372 0.000000 3.941858 1.489243 2.451248 7.334190 1.559854 0.000000 4.828501 3.029307 4.364401 9.318374 1.553956 2.550018 0.000000 3.656187 3.064455 3.746005 7.788614 3.032762 2.579692 2.567345 0.000000 3.851190 2.491747 3.021180 7.195578 2.561582 1.547720 2.960083 1.546649 0.000000 4.749360 3.626761 4.699560 9.192953 2.573454 2.984424 1.546907 1.547260 2.525582 0.000000 5.765328 3.046020 4.303866 9.398317 1.566491 2.625130 2.597792 4.513750 3.982244 3.974330 0.000000 4.407184 4.467004 4.868094 8.072597 4.453387 3.940578 3.937232 1.542305 2.548325 2.556370 5.985351 0.000000 6.316771 3.479101 4.383716 9.138072 2.597251 3.024403 3.978116 5.413294 4.475305 5.169821 1.550215 6.821453 0.000000 7.118433 4.521614 5.829548 10.943116 2.570680 3.975077 3.128236 5.445200 5.120688 4.511477 1.550304 6.823255 2.524060 0.000000 1.263163 2.448324 1.394778 4.373904 4.816058 3.523110 5.049080 3.939539 3.616645 5.105458 5.487261 4.778135 5.735452 6.961775 0.000000 2.426721 3.777024 2.447958 2.859400 6.128204 4.706325 6.502587 5.177620 4.687294 6.475741 6.750260 5.763928 6.750025 8.270327 1.516376 0.000000 2.883991 4.922148 3.689572 2.449472 7.322640 5.976536 7.513862 6.135356 5.891434 7.433378 7.920418 6.582330 8.009170 9.414873 2.511649 1.416522 0.000000 3.690126 4.333656 2.957674 2.450650 6.480884 4.958068 7.120523 5.746244 4.922443 7.080480 7.082800 6.254754 6.804831 8.621078 2.595496 1.418651 2.428527 0.000000 4.278038 6.173966 4.853828 1.368928 8.558399 7.142685 8.845026 7.361534 7.009828 8.723105 9.135864 7.678827 9.076718 10.657025 3.811245 2.438430 1.411136 2.767511 0.000000 4.836551 5.738119 4.349452 1.365661 7.882787 6.352943 8.529012 7.053312 6.251772 8.437085 8.454205 7.409208 8.083552 9.995722 3.866244 2.440205 2.765264 1.414302 2.329462 0.000000 5.853396 3.407997 4.567365 9.434158 1.113489 2.138091 2.171359 3.351845 2.744445 2.786954 2.165483 4.541390 2.877397 2.714771 5.618570 6.838127 8.094120 7.029488 9.270966 8.398643 0.000000 4.638151 2.152325 2.702898 7.253525 2.186848 1.118973 3.507248 3.520337 2.167824 3.964922 2.857004 4.712602 2.653746 4.209631 3.946084 4.866678 6.233985 4.809677 7.261487 6.137465 2.422132 0.000000 5.856960 4.031723 5.405251 10.408716 2.192275 3.512644 1.105996 3.516036 3.959669 2.178873 2.803777 4.729840 4.288516 2.739246 6.119822 7.584929 8.576882 8.203669 9.920491 9.615010 2.519331 4.346657 0.000000 4.199185 2.719264 4.023095 8.925820 2.183280 2.828511 1.107887 2.844076 3.374969 2.177022 2.853103 4.267173 4.241129 3.550912 4.562209 6.068594 6.951235 6.861734 8.326763 8.257523 3.087621 3.859413 1.782408 0.000000 2.684964 2.705252 3.268460 7.231896 3.391052 2.806247 2.807170 1.108086 2.154155 2.167090 4.672030 2.170364 5.603901 5.722389 3.204484 4.534514 5.352021 5.335707 6.650508 6.637733 3.999988 3.824692 3.812672 2.632148 0.000000 3.490663 2.726586 2.695436 6.211135 3.521075 2.185337 3.973214 2.187687 1.108225 3.492894 4.800177 2.777818 5.074058 6.065831 3.073119 3.878238 5.096258 3.986858 6.108915 5.257588 3.749801 2.509940 5.015336 4.213587 2.492654 0.000000 4.943937 3.433493 3.979642 7.937126 2.816739 2.164728 3.358925 2.186487 1.110905 2.802537 4.255963 2.783239 4.636173 5.194387 4.655307 5.602498 6.845154 5.640416 7.879927 6.903401 2.536114 2.424559 4.174776 4.046164 3.080166 1.779760 0.000000 5.029794 4.386055 5.421562 9.729514 3.527082 3.987999 2.184490 2.186174 3.490924 1.108008 4.776548 2.799355 6.094248 5.157850 5.622004 7.013729 7.815574 7.764459 9.134518 9.092669 3.801974 5.019002 2.510242 2.490722 2.499729 4.341853 3.820000 0.000000 5.698034 4.376193 5.424692 9.849145 2.859359 3.404675 2.185660 2.180534 2.810636 1.112260 4.281465 2.767746 5.366715 4.605018 5.934165 7.222605 8.257941 7.667226 9.490653 9.002636 2.617563 4.184891 2.491577 3.094434 3.085111 3.818395 2.629848 1.780845 0.000000 5.328340 2.830964 4.073289 9.140763 2.191414 2.974486 2.773169 4.709363 4.367143 4.241549 1.113463 6.242778 2.173154 2.155117 5.147604 6.452719 7.500552 6.955514 8.755302 8.316800 3.080174 3.378372 3.033877 2.576604 4.606212 5.091410 4.875548 4.888090 4.789024 0.000000 3.424410 1.027171 2.027136 7.057750 2.615068 2.134490 3.187504 3.884236 3.403458 4.145326 2.620854 5.357478 3.057340 4.082579 3.070456 4.346947 5.398040 4.936073 6.646771 6.296875 3.644233 2.634304 4.019616 2.718497 3.482390 3.734177 4.254679 4.836832 4.911957 2.111979 0.000000 4.732067 5.131497 5.591298 8.683695 5.091237 4.767659 4.260594 2.197547 3.516510 2.809440 6.576936 1.106250 7.573640 7.298241 5.347165 6.376070 7.024627 7.027586 8.152142 8.152198 5.245366 5.645447 4.923168 4.473575 2.528159 3.793147 3.805588 2.597185 3.107890 6.735091 5.942116 0.000000 5.407372 5.088152 5.552486 8.772962 4.636644 4.262396 4.260031 2.201015 2.823487 2.834293 6.202988 1.108474 6.968908 6.904352 5.635807 6.562574 7.473816 6.873966 8.507698 8.005279 4.452237 4.883850 4.919905 4.827855 3.103306 3.152894 2.600944 3.185495 2.587741 6.637201 5.967893 1.788242 0.000000 4.108376 4.625258 4.697270 7.225015 5.087346 4.257526 4.759592 2.199818 2.805891 3.523904 6.579365 1.106351 7.253552 7.576908 4.400506 5.146598 5.894698 5.571044 6.879225 6.612149 5.231900 4.907679 5.654049 4.969072 2.518354 2.577606 3.136930 3.808353 3.795557 6.789086 5.595256 1.785313 1.790359 0.000000 5.684369 2.946963 3.566896 8.109312 2.913573 2.749870 4.308470 5.300678 4.224913 5.368552 2.225930 6.687972 1.105544 3.509960 4.949872 5.827490 7.095709 5.810284 8.098404 7.052367 3.351864 2.210456 4.849860 4.421216 5.373575 4.602915 4.531278 6.317357 5.679902 2.529861 2.574910 7.497469 6.929806 6.959647 0.000000 7.100353 4.332007 5.184263 9.806917 3.551915 4.079480 4.785602 6.434360 5.560383 6.099343 2.194780 7.874596 1.105809 2.708582 6.521306 7.495668 8.698394 7.558304 9.740842 8.786073 3.843702 3.721754 4.940966 4.945840 6.556464 6.143087 5.738431 6.955644 6.315052 2.531567 3.718058 8.585037 8.040967 8.321013 1.781601 0.000000 6.932201 4.098031 4.940247 9.537124 2.840607 3.268627 4.321536 5.577911 4.506562 5.321834 2.200809 6.855416 1.107082 2.825477 6.302056 7.246689 8.577499 7.142186 9.590418 8.390252 2.681780 2.684197 4.579118 4.821238 5.965162 5.121712 4.400973 6.319528 5.295061 3.102347 3.899904 7.677911 6.829715 7.300447 1.787242 1.786397 0.000000 7.136533 4.807686 6.190544 11.343707 2.854914 4.360965 2.818236 5.338389 5.332586 4.189548 2.218775 6.671020 3.505676 1.103432 7.174925 8.577068 9.635537 9.075504 10.941259 10.475325 3.086152 4.832013 2.116143 3.178961 5.570958 6.340864 5.464799 4.624978 4.340277 2.502517 4.396442 6.986259 6.794564 7.516390 4.391751 3.720345 3.860606 0.000000 7.792193 5.175431 6.409740 11.448156 3.535887 4.803363 4.131519 6.459504 6.075145 5.572379 2.198630 7.875813 2.721464 1.105736 7.581746 8.839909 9.959133 9.171432 11.173956 10.511737 3.734308 4.917816 3.729663 4.386034 6.651506 6.957339 6.186129 6.180253 5.707840 2.514025 4.566225 8.350380 7.988603 8.593857 3.729004 2.436060 3.126917 1.782151 0.000000 7.714773 5.063193 6.327845 11.372019 2.818051 4.212027 3.512763 5.618237 5.187528 4.654457 2.197531 6.865765 2.813454 1.107606 7.498561 8.758077 9.976596 8.981112 11.180707 10.342807 2.499113 4.300628 3.082790 4.196457 6.090173 6.161917 5.022012 5.375806 4.481791 3.087164 4.791248 7.399915 6.768457 7.647624 3.857842 3.096254 2.663674 1.788153 1.787708 0.000000 3.248340 2.112460 1.029648 4.889191 4.202163 2.826940 5.059493 4.507809 3.499769 5.452959 4.557021 5.570575 4.274557 6.105263 2.095137 2.563001 3.896405 2.587461 4.843461 3.917467 4.865231 2.651195 6.062042 4.830886 4.181709 3.064879 4.283173 6.269420 6.056444 4.432434 2.540869 6.391889 6.136908 5.334724 3.301828 5.023054 4.749715 6.624176 6.598505 6.530968 0.000000 2.580418 5.024876 3.990312 3.435553 7.402254 6.192871 7.384007 6.098611 6.111601 7.305216 7.994750 6.557132 8.266990 9.428253 2.687069 2.172690 1.093926 3.422434 2.191333 3.858804 8.250627 6.620047 8.405348 6.705586 5.184464 5.443699 7.135717 7.545293 8.217423 7.469515 5.431872 6.840797 7.540089 5.949057 7.430894 8.932915 8.916087 9.532134 9.974535 10.064818 4.420672 0.000000 4.056429 3.993214 2.745968 3.419372 5.880516 4.342714 6.697750 5.415031 4.352758 6.689210 6.488707 5.981780 6.085106 8.004896 2.872149 2.204766 3.440738 1.095873 3.861110 2.169086 6.310847 4.008666 7.757508 6.588139 5.193834 3.441941 4.933113 7.489631 7.157603 6.511384 4.635107 6.871780 6.461580 5.381514 5.104507 6.878614 6.300759 8.542344 8.567260 8.265202 2.152540 4.355613 0.000000 4.966791 7.092162 5.818876 2.091177 9.498658 8.123493 9.687026 8.194556 7.967453 9.541822 10.064000 8.447944 10.060347 11.568731 4.695000 3.439654 2.185028 3.862480 1.095491 3.304066 10.247126 8.299648 10.747518 9.103325 7.420336 7.085963 8.862343 9.866664 10.349943 9.618797 7.522552 8.822153 9.319816 7.632117 9.091836 10.695592 10.615802 11.802387 12.071884 12.135161 5.870682 2.543972 4.955242 0.000000 5.810590 6.402222 5.053826 2.089496 8.384211 6.846117 9.162660 7.688514 6.738732 9.064974 8.933353 7.998142 8.408305 10.457783 4.773616 3.441283 3.860645 2.186317 3.305575 1.095947 8.794726 6.471895 10.235596 8.987663 7.395402 5.728648 7.253022 9.792497 9.532024 8.895150 6.963103 8.815306 8.477793 7.189287 7.368648 9.096634 8.604929 11.018389 10.955497 10.720907 4.465573 4.953844 2.504246 4.173184 0.000000 0.5870802 0.1617434 0.1414112 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= 242 242 242 242 242 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 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= 14535 NPrTT= 72885 LenC2= 12709 LenP2D= 40047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.48D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 242 242 242 242 242 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -862.495582611646 -862.397017050503 0.098565561143 -862.772478885416 -0.375461834913 -862.758264300175 0.014214585241 -862.923778433155 -0.165514132980 -862.975345312795 -0.051566879641 -862.976482435038 -0.001137122242 -862.976977583664 -0.000495148627 -862.977038895686 -0.000061312022 -862.977043629633 -0.000004733947 -862.976982739735 0.000060889898 -862.976982913087 -0.000000173352 -862.976982937938 -0.000000024851 -862.976983174254 -0.000000236316 -862.976983202655 -0.000000028402 -862.976983203873 -0.000000001218 -862.976983204093 -0.000000000220 -862.976983204068 0.000000000025 -862.976983204 18 8.600392460750e+02 -5.217472291175e+03 1.889726980178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327140. IVT= 209640 IEndB= 209640 NGot= 2818572288 MDV= 2326151649 LenX= 2326151649 LenY= 2326088708 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21178152e+00 -1.23762036e+00 -7.80188488e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 7 7 7 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 1 1 1 0.019012907 0.033215653 0.036900772 0.017752136 -0.004199961 0.007180428 -0.016317525 0.003460301 0.009511751 -0.010639661 -0.002410015 -0.005294295 -0.003506362 0.003706663 0.011881830 0.009086699 0.019893471 -0.010877440 -0.001904329 0.007692994 -0.000919194 0.000154799 0.005232075 -0.002109911 0.005941924 0.003761380 0.001382239 -0.004290711 -0.001272448 0.002349312 0.002421670 -0.004172153 -0.005419995 -0.002404564 0.000071071 0.000932187 0.002302955 -0.010410942 0.000611157 0.006377100 -0.005985344 0.004950277 -0.015020611 -0.020409704 -0.019766983 0.043855684 -0.003749589 0.005400799 -0.014195934 0.005570666 0.015861039 -0.008709120 -0.007420661 -0.021430026 -0.020783042 0.002012659 0.006007988 -0.015097695 -0.005879014 -0.017909791 0.001747888 -0.000598191 -0.007377338 0.000519231 -0.009867987 -0.010640410 0.007305776 -0.004413437 0.000616549 -0.004288291 -0.002390621 0.005140929 -0.003855957 -0.004445303 0.005704767 -0.006875028 -0.001744926 0.001231923 0.005222709 0.000557423 -0.005977196 0.000771722 0.006252674 0.004065996 0.003720090 0.002335959 -0.007906931 -0.004713078 0.000926569 0.008224347 0.009632662 -0.007205247 0.012197399 0.001249942 0.005913867 0.003708327 0.004079655 0.001595041 -0.007086444 -0.007196511 0.001588865 -0.001907426 -0.007914507 -0.000895896 -0.002382713 0.003074172 -0.006071478 0.001451654 0.001423585 0.001459504 -0.006730254 0.002018856 0.004987127 0.003142293 0.002490193 -0.006678951 0.000647568 0.003287528 0.003021686 -0.005970116 -0.009906779 -0.004734696 -0.007614075 0.005600118 0.002682801 0.004076953 0.006325664 0.000004063 -0.003203444 -0.005934254 0.001618793 0.004833825 -0.001821704 -0.002604741 -0.007488328 0.043855684 0.009453554 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -863.000559429541 -863.000575075907 -0.000015646366 -863.000574691634 0.000000384272 -863.000575162360 -0.000000470726 -863.000575193328 -0.000000030968 -863.000575197690 -0.000000004362 -863.000575197938 -0.000000000248 -863.000575197991 -0.000000000053 -863.000575198 8 8.585670947578e+02 -5.156624116080e+03 1.860247376458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327140. IVT= 209640 IEndB= 209640 NGot= 2818572288 MDV= 2326151649 LenX= 2326151649 LenY= 2326088708 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 -18.740819 -14.060311 -14.025076 -14.010151 -10.011704 -9.949087 -9.946744 -9.946015 -9.935225 -9.934668 -9.925745 -9.911801 -9.904867 -9.892035 -9.886759 -9.885610 -9.883016 -9.880989 -9.879244 -9.868953 -0.960626 -0.906428 -0.874712 -0.786348 -0.755660 -0.729197 -0.721789 -0.704427 -0.668005 -0.659288 -0.619728 -0.603900 -0.597750 -0.583132 -0.546826 -0.544111 -0.536426 -0.516180 -0.501488 -0.489864 -0.479239 -0.447523 -0.435223 -0.427283 -0.424773 -0.405071 -0.399378 -0.395603 -0.384345 -0.382972 -0.377814 -0.371571 -0.361701 -0.356086 -0.349537 -0.346722 -0.337346 -0.335906 -0.330303 -0.329081 -0.323436 -0.308481 -0.295785 -0.293251 -0.288508 -0.281010 -0.268368 -0.261679 -0.255274 -0.252877 -0.247646 -0.232199 -0.214539 -0.207403 -0.194730 -0.092822 -0.062400 -0.007964 0.039562 0.046402 0.076642 0.080891 0.084652 0.093223 0.097379 0.101462 0.105338 0.112966 0.121993 0.124251 0.130898 0.134085 0.139938 0.141790 0.143566 0.148511 0.150979 0.154608 0.159726 0.161119 0.166192 0.168910 0.171549 0.176443 0.182161 0.191655 0.193976 0.197189 0.202367 0.204265 0.211078 0.216772 0.224606 0.228388 0.233142 0.237420 0.241112 0.247296 0.256320 0.257749 0.265650 0.269512 0.270480 0.273416 0.282729 0.293886 0.296660 0.301835 0.308378 0.316463 0.321156 0.326605 0.332056 0.339455 0.340199 0.350139 0.356986 0.361167 0.363708 0.371008 0.375646 0.377735 0.388986 0.392989 0.399948 0.406312 0.408847 0.410713 0.421591 0.426137 0.436236 0.442840 0.460177 0.463379 0.472901 0.482964 0.486199 0.495634 0.500042 0.514262 0.523282 0.529927 0.534568 0.555907 0.568577 0.575146 0.583272 0.600361 0.608484 0.621773 0.639608 0.646788 0.659827 0.670828 0.692492 0.705415 0.721696 0.747610 0.759052 0.796466 0.813630 0.832986 0.839019 0.842833 0.848556 0.880471 0.896624 0.904208 0.918726 0.926452 0.936204 0.942207 0.950140 0.956363 1.001625 1.016872 1.028648 1.034125 1.042430 1.048872 1.055922 1.060393 1.078750 1.087883 1.095919 1.098249 1.110205 1.126087 1.134384 1.142357 1.156738 1.179892 1.181534 1.189759 1.203256 1.236264 1.253167 1.265929 1.286006 1.290361 1.311594 1.336341 1.345558 1.422316 1.464651 1.482951 1.484207 1.512879 1.569790 1.712345 22.283788 22.458667 22.499443 22.506384 22.556892 22.587128 22.616823 22.626519 22.644034 22.652044 22.667941 22.675394 22.692541 22.705414 22.715531 22.721420 31.453341 31.496339 31.516778 41.563572 29.117303 22.046520 22.048936 22.046743 15.956793 15.955558 15.954388 15.955623 15.954112 15.958879 15.953777 15.959612 15.958233 15.956813 15.956710 15.956494 15.957208 15.958764 15.957580 15.956873 2.332020 2.247482 1.831792 1.674886 1.604212 1.684483 1.357934 1.673045 1.402291 1.493593 1.343598 1.575254 1.535389 1.593392 1.459217 1.623697 1.413546 1.269122 1.294816 1.208819 1.358233 1.479148 1.337973 0.982341 1.269439 1.015628 1.596048 1.219983 1.008122 1.135561 1.169130 1.117321 1.107604 1.994829 1.475042 1.089708 1.057334 1.142277 1.480033 1.158561 1.192014 1.173006 1.272607 1.173442 1.316200 1.160209 1.393800 1.190330 1.437830 1.183203 1.378614 2.008542 2.078784 2.195291 1.749847 1.776700 1.429111 2.108317 1.347182 1.638860 1.546477 1.332345 1.186886 1.112457 1.215333 1.215915 1.099885 1.256082 1.413354 1.446832 1.070130 1.432257 1.192631 1.284376 1.229875 1.192688 1.312388 1.393908 1.154444 1.398900 1.275990 1.182263 0.973769 1.242438 1.446313 1.153273 1.193851 1.315518 1.196074 1.645634 1.287467 1.458826 1.469717 1.399877 1.368070 1.458019 1.326277 1.581507 1.335412 1.665802 1.628716 1.305889 1.234345 1.282080 1.605591 1.553208 1.544365 1.904493 1.574928 1.437567 1.783660 1.575174 1.585745 1.872739 1.601744 1.590456 1.556155 1.404198 1.759426 1.829225 2.032150 1.497865 1.718778 1.801128 2.010481 2.106934 2.423139 2.262806 2.061936 2.049654 2.245047 2.370575 2.284703 2.257041 2.326274 2.312901 2.469350 2.253790 2.253097 2.426080 2.182230 2.202588 2.277215 2.040031 2.154883 2.073867 2.909126 2.662547 2.381487 2.101314 1.980379 2.090073 2.096930 2.207308 2.039390 2.154845 2.335302 2.100689 2.304254 2.498256 2.569962 2.520142 2.649984 2.560152 2.558859 2.723456 2.619596 2.791128 2.803063 2.788147 2.773060 2.886829 3.058861 3.071571 3.045651 3.050133 2.843304 2.819351 2.949713 2.783850 2.777396 2.700507 2.866341 2.712009 2.783715 2.792086 2.695181 2.737945 2.863479 2.646628 2.603082 2.778531 2.685427 2.862691 2.784052 2.733412 2.725825 2.777237 2.955116 2.897818 2.805591 2.766206 2.797838 3.559674 3.279489 3.483124 3.120571 3.192297 3.376835 5.159552 57.412628 57.419798 57.406619 57.405478 57.413961 57.396211 57.409041 57.410987 57.399627 57.395866 57.391284 57.385720 57.371802 57.383082 57.385666 57.390619 80.092322 80.069903 80.050360 105.844066 8.585670947578D+02 PT4061.600S 2017-04-30T05:47:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N N N 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 H H H -0.218177 -0.237662 -0.426146 0.014089 -0.034583 -0.189988 -0.489396 0.013733 -0.490813 -0.464570 -0.058522 -0.763024 -0.761706 -0.767256 0.189092 0.312455 -0.293049 -0.326554 -0.350124 -0.359830 0.205665 0.222604 0.211299 0.230939 0.280588 0.211514 0.201583 0.202374 0.189835 0.219724 0.266681 0.218112 0.202026 0.217847 0.210331 0.221598 0.222296 0.235651 0.213456 0.213250 0.292635 0.279606 0.233663 0.251421 0.247332 0.00000 -9.94909 -9.94674 -9.94602 -9.93523 -9.93467 -9.92575 -9.91180 -9.90487 -9.89203 -9.88676 -9.88561 -9.88302 -9.88099 -9.87924 -9.86895 -0.96063 -0.90643 -0.87471 -0.78635 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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 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-0.01001 0.01829 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|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 1.13253 0.85916 0.97572 0.85886 1.30751 1.04470 1.02029 0.44239 0.29890 0.30005 1.15931 0.83100 0.82904 0.79410 0.80196 1.17914 1.05306 0.05638 0.37227 0.23588 1.15917 0.83114 0.82389 0.72321 0.89784 1.06873 1.11975 0.11123 0.30921 0.36518 1.15983 0.83029 0.89706 0.74397 1.14772 0.82825 0.92803 0.25435 0.23335 -0.02038 1.17435 0.81404 0.72087 0.59974 0.85474 0.86411 0.88804 0.02575 0.00467 0.08515 1.17441 0.81398 0.72706 0.63654 0.84609 0.90241 0.82230 0.04045 0.11457 0.04021 1.17427 0.81417 0.72040 0.64424 0.91928 0.85588 0.88703 0.19560 0.07882 0.17519 1.17430 0.81417 0.72258 0.54458 0.87460 0.85087 0.89693 0.03941 -0.04055 0.10268 1.17430 0.81410 0.72188 0.65529 0.91464 0.85584 0.88781 0.21938 0.03951 0.19138 1.17431 0.81418 0.72183 0.63940 0.87402 0.87479 0.90395 0.11647 0.13279 0.18839 1.17436 0.81412 0.72143 0.57197 0.86111 0.85363 0.88569 0.03414 0.04303 0.09505 1.17426 0.81429 0.72376 0.71556 0.91377 0.88337 0.90554 0.23560 0.16921 0.22047 1.17426 0.81429 0.72369 0.70433 0.91150 0.88992 0.89988 0.22839 0.18741 0.20328 1.17426 0.81428 0.72364 0.70992 0.86159 0.92108 0.91884 0.13869 0.23393 0.23798 1.17454 0.81400 0.79146 0.24711 0.89001 0.80040 0.79818 0.07658 0.09334 0.12223 1.17441 0.81396 0.76140 0.43144 0.90897 0.78139 0.89906 -0.08091 0.16315 -0.15167 1.17439 0.81401 0.75601 0.56164 0.91435 0.77162 0.92649 -0.03312 0.20544 0.20025 1.17437 0.81403 0.75084 0.55735 0.93174 0.78264 0.90450 0.09785 0.22645 0.07588 1.17444 0.81418 0.76991 0.49689 0.95160 0.76430 0.86219 0.16692 0.20905 0.11506 1.17444 0.81417 0.76894 0.49495 0.88989 0.77463 0.91416 0.13813 0.21011 0.15153 0.51388 0.30577 0.51885 0.26978 0.51692 0.28945 0.51226 0.26785 0.51182 0.21390 0.51451 0.28561 0.51216 0.29195 0.51488 0.28765 0.51325 0.30456 0.51774 0.29392 0.50153 0.21092 0.51095 0.27346 0.51089 0.29067 0.51093 0.27315 0.51474 0.27279 0.51055 0.27285 0.50997 0.27523 0.51302 0.26036 0.51112 0.27658 0.50975 0.28368 0.49489 0.21572 0.50791 0.21999 0.51424 0.26128 0.51555 0.23824 0.51580 0.24159 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 O N N N 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 H H H -0.240096 -0.312147 -0.409360 -0.002477 -0.031456 -0.118019 -0.464875 0.020439 -0.474134 -0.440124 -0.054522 -0.755828 -0.736943 -0.734201 0.192156 0.298803 -0.291080 -0.315652 -0.324541 -0.330944 0.180353 0.211373 0.193634 0.219900 0.274284 0.199886 0.195898 0.197477 0.182197 0.188338 0.287550 0.215589 0.198437 0.215919 0.212469 0.216598 0.214804 0.226626 0.212307 0.206573 0.289390 0.272106 0.224480 0.246204 0.242609 0.00000 1.26065960e+00 -1.22362170e+00 -7.41713638e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2043 -3.1101 -1.8852 4.8471 -133.9069 -122.4438 -120.6670 -2.9549 -3.1405 -0.5515 -8.2344 3.2288 5.0056 -2.9549 -3.1405 -0.5515 79.5555 -9.2183 2.7880 -8.9505 19.1990 44.4727 -33.0430 -9.7827 5.4792 -8.1033 -9045.0391 -2047.9461 -692.3100 -196.3703 -304.3044 -14.4288 1.6734 14.2440 2.4281 -1715.9757 -1359.6279 -455.7775 26.5939 31.7961 23.1148 0 -863.0005752 9.818E-9 3.474E-5 -6.1220403,2.4005244,3.7215159,-2.196878,-2.3348931,-0.410024 C01[X(C16H25N3O1)] 1.2606596 -1.2236217 -0.7417136 @ -0.000021047 0.000014889 0.000040450 -0.000023185 -0.000068828 0.000009862 0.000000381 0.000054314 0.000050219 -0.000005707 0.000010029 0.000015082 0.000079449 0.000019128 0.000069583 -0.000046253 0.000018082 -0.000122077 -0.000000544 0.000036968 -0.000018372 -0.000031441 0.000083918 0.000009947 -0.000013489 -0.000023077 -0.000041458 0.000031018 -0.000036111 0.000039569 0.000020724 -0.000034080 -0.000028706 -0.000004120 -0.000027645 0.000018269 -0.000027833 -0.000031694 0.000018391 0.000017393 -0.000009963 0.000037519 0.000017709 -0.000093990 -0.000068157 0.000118033 0.000010027 -0.000011902 -0.000136709 -0.000011918 0.000008640 -0.000133252 -0.000023192 -0.000045795 0.000046379 -0.000005974 -0.000020977 0.000077258 -0.000006939 0.000040852 0.000008317 -0.000008131 -0.000017055 0.000002808 0.000037395 0.000059672 -0.000031731 0.000016692 -0.000007663 -0.000004669 0.000002367 -0.000018754 0.000015831 -0.000005484 -0.000011499 0.000015599 -0.000008205 -0.000006215 -0.000006908 -0.000002637 0.000022413 0.000006595 -0.000000256 -0.000017480 -0.000016638 0.000000988 -0.000001599 0.000019114 -0.000010663 -0.000000591 -0.000030227 0.000037706 -0.000001166 -0.000004894 -0.000011820 -0.000009854 -0.000007890 -0.000001578 0.000008267 0.000011839 0.000001550 0.000003058 0.000030362 0.000023940 0.000003858 -0.000006759 0.000028250 -0.000011323 0.000007118 0.000014657 0.000003280 -0.000012670 -0.000013731 -0.000023869 -0.000006867 0.000018106 -0.000013692 0.000003000 0.000006040 0.000004047 -0.000022290 -0.000006401 0.000016747 0.000030369 0.000002608 -0.000004288 0.000016784 0.000011345 0.000013240 0.000012961 -0.000010046 0.000004831 0.000006081 0.000003365 0.000004695 250.19069999999988 AuxInfo=1/0/N:13,14,12,10,7,17,18,19,20,9,11,8,16,5,6,15,4,2,3,1/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,16.3,17.2,20.1/rA:45O1NNN2CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2s5;s5;;s6s8;s7s8;s5;s8;s11;s11;s1s3;s15;s16;s16;s4s17;s4s18;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s2;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000027258 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H25N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.19069999999988 0 1 AuxInfo=1/0/N:13,14,12,10,7,17,18,19,20,9,11,8,16,5,6,15,4,2,3,1/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,16.3,17.2,20.1/rA:45O1NNN2CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2s5;s5;;s6s8;s7s8;s5;s8;s11;s11;s1s3;s15;s16;s16;s4s17;s4s18;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s2;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11347.inp" -scrdir="/scratch/" chk=000027258-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000027258 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 16 14 14 14 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 1 1 1 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 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 1.0078250 1.0078250 1.0078250 0 2 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000039 0.030183 0.006748 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.665057e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1574.8090364463 250 580 250 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19069999999988 AuxInfo=1/0/N:13,14,12,10,7,17,18,19,20,9,11,8,16,5,6,15,4,2,3,1/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,16.3,17.2,20.1/rA:45O1NNN2CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2s5;s5;;s6s8;s7s8;s5;s8;s11;s11;s1s3;s15;s16;s16;s4s17;s4s18;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s2;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.852503 0.000000 2.349955 1.407293 0.000000 5.108440 6.545858 5.153335 0.000000 4.993784 2.484497 3.780396 8.831372 0.000000 3.941858 1.489243 2.451248 7.334190 1.559854 0.000000 4.828501 3.029307 4.364401 9.318375 1.553955 2.550018 0.000000 3.656188 3.064455 3.746006 7.788615 3.032762 2.579692 2.567345 0.000000 3.851190 2.491747 3.021181 7.195579 2.561581 1.547721 2.960083 1.546649 0.000000 4.749361 3.626761 4.699561 9.192953 2.573453 2.984424 1.546907 1.547260 2.525582 0.000000 5.765329 3.046020 4.303867 9.398318 1.566492 2.625131 2.597793 4.513751 3.982245 3.974330 0.000000 4.407184 4.467004 4.868094 8.072597 4.453387 3.940578 3.937232 1.542305 2.548325 2.556369 5.985352 0.000000 6.316771 3.479101 4.383716 9.138073 2.597251 3.024403 3.978116 5.413295 4.475305 5.169821 1.550215 6.821454 0.000000 7.118433 4.521614 5.829548 10.943116 2.570680 3.975077 3.128236 5.445200 5.120688 4.511477 1.550304 6.823255 2.524060 0.000000 1.263163 2.448324 1.394778 4.373903 4.816058 3.523110 5.049080 3.939540 3.616646 5.105458 5.487262 4.778136 5.735452 6.961775 0.000000 2.426721 3.777024 2.447958 2.859400 6.128203 4.706324 6.502587 5.177620 4.687294 6.475741 6.750260 5.763928 6.750025 8.270327 1.516375 0.000000 2.883991 4.922149 3.689572 2.449472 7.322640 5.976536 7.513862 6.135356 5.891434 7.433378 7.920419 6.582330 8.009170 9.414873 2.511649 1.416523 0.000000 3.690126 4.333656 2.957674 2.450651 6.480884 4.958067 7.120523 5.746244 4.922444 7.080480 7.082801 6.254754 6.804831 8.621078 2.595496 1.418651 2.428528 0.000000 4.278038 6.173967 4.853828 1.368929 8.558400 7.142685 8.845026 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6.062042 4.830886 4.181709 3.064878 4.283172 6.269420 6.056444 4.432434 2.540869 6.391888 6.136907 5.334724 3.301828 5.023054 4.749714 6.624176 6.598504 6.530968 0.000000 2.580417 5.024876 3.990312 3.435553 7.402253 6.192870 7.384006 6.098611 6.111601 7.305216 7.994750 6.557132 8.266989 9.428252 2.687069 2.172690 1.093926 3.422434 2.191333 3.858804 8.250627 6.620047 8.405348 6.705585 5.184464 5.443699 7.135716 7.545292 8.217423 7.469515 5.431872 6.840796 7.540088 5.949057 7.430893 8.932915 8.916086 9.532133 9.974534 10.064817 4.420672 0.000000 4.056428 3.993214 2.745967 3.419372 5.880516 4.342714 6.697750 5.415031 4.352758 6.689210 6.488708 5.981780 6.085106 8.004896 2.872148 2.204765 3.440738 1.095872 3.861110 2.169086 6.310847 4.008666 7.757508 6.588139 5.193834 3.441941 4.933113 7.489631 7.157603 6.511385 4.635107 6.871779 6.461580 5.381513 5.104507 6.878614 6.300759 8.542344 8.567259 8.265202 2.152540 4.355612 0.000000 4.966790 7.092161 5.818876 2.091177 9.498657 8.123492 9.687026 8.194556 7.967453 9.541821 10.064000 8.447944 10.060347 11.568731 4.695000 3.439654 2.185028 3.862480 1.095490 3.304066 10.247126 8.299648 10.747518 9.103324 7.420336 7.085962 8.862343 9.866664 10.349943 9.618797 7.522552 8.822152 9.319815 7.632116 9.091836 10.695592 10.615802 11.802386 12.071883 12.135161 5.870682 2.543972 4.955241 0.000000 5.810590 6.402222 5.053826 2.089496 8.384211 6.846117 9.162660 7.688515 6.738732 9.064974 8.933354 7.998143 8.408305 10.457783 4.773615 3.441283 3.860645 2.186317 3.305575 1.095947 8.794727 6.471895 10.235596 8.987663 7.395402 5.728647 7.253023 9.792498 9.532025 8.895151 6.963102 8.815306 8.477793 7.189287 7.368647 9.096634 8.604929 11.018388 10.955497 10.720907 4.465573 4.953844 2.504246 4.173184 0.000000 C16H25N3O 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 0 250.19069999999988 AuxInfo=1/0/N:13,14,12,10,7,17,18,19,20,9,11,8,16,5,6,15,4,2,3,1/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,16.3,17.2,20.1/rA:45O1NNN2CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2s5;s5;;s6s8;s7s8;s5;s8;s11;s11;s1s3;s15;s16;s16;s4s17;s4s18;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s2;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5870802 0.1617434 0.1414112 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= 14535 NPrTT= 72885 LenC2= 12709 LenP2D= 40047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.48D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 242 242 242 242 242 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -862.547981945008 -862.666593551588 -0.118611606580 -862.721779319079 -0.055185767491 -861.962652022355 0.759127296724 -862.951294095184 -0.988642072829 -862.986674135554 -0.035380040370 -862.999254164537 -0.012580028982 -863.000096442723 -0.000842278187 -863.000247145766 -0.000150703042 -863.000261194370 -0.000014048604 -863.000578000017 -0.000316805647 -863.000576422971 0.000001577045 -863.000578835903 -0.000002412931 -863.000578834966 0.000000000937 -863.000579007151 -0.000000172185 -863.000579010605 -0.000000003454 -863.000579010941 -0.000000000337 -863.000579010957 -0.000000000015 -863.000579011003 -0.000000000046 -863.000579011 19 8.585670344985e+02 -5.156623931568e+03 1.860247281612e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327560. IVT= 210060 IEndB= 210060 NGot= 2818572288 MDV= 2326151229 LenX= 2326151229 LenY= 2326088288 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500130628. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 3.20D+02 7.85D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.06D+02 2.88D+00. 135 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 7.26D-01 1.07D-01. 135 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 6.81D-04 3.64D-03. 69 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.16D-07 4.15D-05. 5 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 5.83D-12 2.49D-07. 1 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.24D-15 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 615 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.747 5.205 168.525 4.274 -17.801 164.408 383.891 2.429 271.522 1.415 -65.189 334.084 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3464.400S 2017-04-30T05:56:23.000+02:00 -18.74082 -14.06031 -14.02508 -14.01015 -10.01171 -9.94909 -9.94674 -9.94602 -9.93522 -9.93467 -9.92575 -9.91180 -9.90487 -9.89203 -9.88676 -9.88561 -9.88302 -9.88099 -9.87924 -9.86895 -0.96063 -0.90643 -0.87471 -0.78635 -0.75566 -0.72920 -0.72179 -0.70443 -0.66800 -0.65929 -0.61973 -0.60390 -0.59775 -0.58313 -0.54683 -0.54411 -0.53643 -0.51618 -0.50149 -0.48986 -0.47924 -0.44752 -0.43522 -0.42729 -0.42477 -0.40507 -0.39938 -0.39560 -0.38434 -0.38297 -0.37781 -0.37157 -0.36170 -0.35609 -0.34954 -0.34672 -0.33735 -0.33591 -0.33030 -0.32908 -0.32344 -0.30848 -0.29578 -0.29325 -0.28851 -0.28101 -0.26837 -0.26168 -0.25527 -0.25288 -0.24765 -0.23220 -0.21454 -0.20740 -0.19473 -0.09282 -0.06240 -0.00796 0.03956 0.04640 0.07664 0.08089 0.08465 0.09322 0.09738 0.10146 0.10534 0.11297 0.12199 0.12425 0.13090 0.13408 0.13994 0.14179 0.14357 0.14851 0.15098 0.15461 0.15973 0.16112 0.16619 0.16891 0.17155 0.17644 0.18216 0.19166 0.19398 0.19719 0.20237 0.20426 0.21108 0.21677 0.22461 0.22839 0.23314 0.23742 0.24111 0.24730 0.25633 0.25775 0.26565 0.26951 0.27048 0.27341 0.28273 0.29389 0.29666 0.30183 0.30838 0.31646 0.32115 0.32660 0.33205 0.33945 0.34020 0.35014 0.35699 0.36116 0.36371 0.37101 0.37564 0.37773 0.38899 0.39299 0.39995 0.40631 0.40885 0.41071 0.42159 0.42614 0.43623 0.44284 0.46017 0.46338 0.47290 0.48296 0.48620 0.49563 0.50004 0.51426 0.52328 0.52993 0.53456 0.55590 0.56857 0.57515 0.58327 0.60036 0.60848 0.62177 0.63960 0.64679 0.65983 0.67082 0.69249 0.70541 0.72169 0.74761 0.75905 0.79646 0.81363 0.83299 0.83902 0.84283 0.84855 0.88047 0.89662 0.90421 0.91873 0.92645 0.93620 0.94221 0.95014 0.95636 1.00163 1.01686 1.02865 1.03412 1.04243 1.04887 1.05592 1.06039 1.07875 1.08788 1.09592 1.09825 1.11021 1.12609 1.13439 1.14236 1.15674 1.17989 1.18153 1.18976 1.20326 1.23626 1.25317 1.26593 1.28601 1.29036 1.31159 1.33634 1.34556 1.42231 1.46465 1.48295 1.48421 1.51288 1.56979 1.71234 22.28379 22.45867 22.49944 22.50638 22.55689 22.58713 22.61682 22.62652 22.64403 22.65204 22.66794 22.67539 22.69254 22.70541 22.71553 22.72142 31.45334 31.49634 31.51677 41.56357 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 O N N N 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 H H H -0.240086 -0.312153 -0.409343 -0.002481 -0.031346 -0.118094 -0.464927 0.020507 -0.474178 -0.440119 -0.054552 -0.755848 -0.736929 -0.734191 0.192127 0.298790 -0.291080 -0.315637 -0.324531 -0.330935 0.180332 0.211388 0.193634 0.219907 0.274275 0.199894 0.195906 0.197478 0.182195 0.188345 0.287560 0.215592 0.198437 0.215923 0.212472 0.216594 0.214797 0.226622 0.212308 0.206567 0.289401 0.272102 0.224475 0.246199 0.242606 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 O N N N C C C C C C C C C C C C C C C C -0.240086 -0.024593 -0.119943 -0.002481 0.148985 0.093294 -0.051386 0.294782 -0.078378 -0.060446 0.133793 -0.125897 -0.093065 -0.088694 0.192127 0.298790 -0.018978 -0.091162 -0.078332 -0.088329 0.00000 -1.26818037e+00 -1.22959273e+00 7.18675446e-01 2.49746738e+02 5.20463971e+00 1.68525076e+02 4.27417884e+00 -1.78005275e+01 1.64408457e+02 -11.6525 -5.9932 0.0004 0.0007 0.0008 6.0551 19.3712 27.1376 36.5193 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8442 26.8343 36.4950 54.9973 63.2009 75.2043 105.1581 112.9928 147.0475 167.1152 189.4720 202.4887 210.5534 228.8913 233.0863 257.0309 297.5766 303.2834 313.1713 334.4255 359.7955 366.1187 386.6077 407.6755 410.8868 428.9303 442.8131 485.7031 506.8636 530.2290 573.3907 619.8675 659.9337 674.2408 689.0299 704.7645 753.3233 759.1095 810.2748 835.9313 842.6602 859.2482 865.2588 883.7584 890.3431 913.3648 933.7892 937.7000 954.1071 957.4898 960.5139 966.1068 985.8151 993.4075 1014.9337 1036.0430 1059.7989 1064.0151 1070.9586 1081.7798 1086.3850 1107.1393 1117.2712 1142.7190 1169.5454 1172.8650 1185.1736 1203.3720 1219.9718 1227.2416 1246.6416 1258.2051 1266.3318 1276.2080 1298.7622 1299.8373 1317.2491 1319.1795 1323.1420 1323.7840 1334.4568 1340.3866 1349.2351 1364.0654 1370.1010 1378.5220 1385.1794 1395.8243 1398.4241 1425.6529 1452.7220 1456.8440 1460.6178 1464.0614 1469.9885 1473.2100 1473.8927 1476.7710 1479.4746 1493.0551 1514.0105 1546.7421 1580.0882 1620.0079 2859.2207 2929.4106 2945.6503 2948.1119 2959.0696 2962.6923 2969.3513 2974.0635 2981.6412 2993.8835 3016.3368 3024.4663 3043.6718 3054.0411 3060.3450 3063.4291 3064.4849 3069.2177 3085.8808 3124.6405 3140.2255 3148.2890 3173.3742 3393.4997 3451.6916 4.8266 3.9527 4.1071 6.5289 2.6316 2.8239 4.5336 4.4205 3.4007 1.8452 1.4763 1.7774 1.1496 3.2411 1.3890 2.9953 2.5896 2.6071 3.7061 3.4227 2.5771 2.5626 2.8540 3.6020 2.2961 2.0726 2.2172 2.3871 4.3462 2.5984 1.2875 3.2641 6.7464 5.0367 3.4786 3.7893 2.9206 2.6554 1.8137 1.7433 2.2206 2.4905 4.0238 1.9410 1.2625 1.1812 1.5031 2.1241 1.4648 3.3235 1.6237 1.8220 1.4483 1.7230 1.8581 4.0672 2.4164 2.0222 1.3833 1.8217 1.6448 2.7504 2.0188 2.1592 1.9167 2.2263 2.7389 2.2610 1.3296 1.4674 1.3000 1.6741 1.9530 1.3607 1.5988 3.9221 1.4424 1.2612 1.3418 1.4959 1.3031 1.4936 1.4465 1.4234 1.4790 1.2145 1.2434 1.2060 1.8384 1.2387 1.0862 1.0815 1.8815 1.0550 1.0895 1.0477 1.0510 1.0574 1.0572 1.0487 1.5592 7.4834 5.5899 8.5404 1.0809 1.0808 1.0645 1.0825 1.0423 1.0584 1.0360 1.0375 1.0624 1.0818 1.0973 1.0974 1.1022 1.0980 1.0990 1.0991 1.0990 1.0985 1.0977 1.0874 1.0896 1.0973 1.0965 1.0760 1.0755 0.0010 0.0017 0.0032 0.0116 0.0062 0.0094 0.0295 0.0333 0.0433 0.0304 0.0312 0.0429 0.0300 0.1000 0.0445 0.1166 0.1351 0.1413 0.2142 0.2255 0.1966 0.2024 0.2513 0.3527 0.2284 0.2247 0.2561 0.3318 0.6579 0.4304 0.2494 0.7389 1.7311 1.3490 0.9730 1.1089 0.9765 0.9015 0.7016 0.7177 0.9290 1.0834 1.7749 0.8932 0.5897 0.5806 0.7722 1.1004 0.7856 1.7952 0.8826 1.0020 0.8293 1.0018 1.1277 2.5722 1.5991 1.3488 0.9348 1.2560 1.1437 1.9863 1.4848 1.6612 1.5447 1.8044 2.2667 1.9290 1.1659 1.3022 1.1903 1.5614 1.8453 1.3058 1.5889 3.9043 1.4746 1.2931 1.3840 1.5445 1.3672 1.5811 1.5515 1.5604 1.6358 1.3598 1.4056 1.3844 2.1182 1.4834 1.3506 1.3524 2.3650 1.3324 1.3871 1.3398 1.3451 1.3586 1.3634 1.3774 2.1057 10.5484 8.2228 13.2057 5.2064 5.4646 5.4419 5.5433 5.3771 5.4734 5.3816 5.4067 5.5646 5.7130 5.8819 5.9145 6.0157 6.0337 6.0646 6.0771 6.0807 6.0967 6.1587 6.2551 6.3308 6.4082 6.5058 7.3006 7.5497 0.3471 0.3435 0.2794 4.2377 0.0869 0.1263 1.9816 0.8751 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