Gaussian 09 GINC-KIMIK2074 CBGUSER 000252538 EM64L-G09RevD.01 15-Feb-2018 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 285.64039999999983 0 1 AuxInfo=1/0/N:11,12,13,9,10,20,21,14,15,19,6,16,8,17,18,7,5,1,4,3,2/E:(1,2,3)(4,5)/CRV:8.3,9.3,12.3,13.3,14.3,15.3/rA:49ClOONCCCC3CCCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s7;s7;s7;s8;s8;s14;s1s15;s2s16s17;s4s16;s4;s3s20;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s19;s19;s4;s20;s20;s2;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31599.inp" -scrdir="/scratch/" chk=000252538.chk nprocshared=4 mem=3GB #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 000252538 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 35 16 16 14 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 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 0 0 2 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 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 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 19 19 20 20 20 21 21 17 18 46 21 49 19 20 43 6 8 9 10 7 22 23 11 12 13 14 15 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 39 17 40 18 19 18 41 42 21 44 45 47 48 1.7202 1.3697 0.9935 1.4344 0.9764 1.4889 1.492 1.0284 1.5533 1.5304 1.5508 1.5363 1.5555 1.1091 1.1094 1.5491 1.5412 1.5356 1.4101 1.399 1.0939 1.0956 1.0943 1.0947 1.0964 1.0998 1.094 1.093 1.0956 1.0933 1.095 1.0975 1.0956 1.103 1.0941 1.3938 1.0935 1.3972 1.0915 1.4131 1.5096 1.401 1.1121 1.1194 1.5377 1.1108 1.1225 1.1056 1.1045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 21 19 19 20 6 6 6 8 8 9 5 5 5 7 7 22 6 6 6 11 11 12 5 5 14 5 5 5 24 24 25 5 5 5 27 27 28 7 7 7 30 30 31 7 7 7 33 33 34 7 7 7 36 36 37 8 8 16 8 8 17 14 14 18 1 1 15 2 2 16 4 4 4 16 16 41 4 4 4 21 21 44 3 3 3 20 20 47 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 46 49 20 43 43 8 9 10 9 10 10 7 22 23 22 23 23 11 12 13 12 13 13 14 15 15 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 39 17 40 40 18 19 19 15 18 18 16 17 17 16 41 42 41 42 42 21 44 45 44 45 45 20 47 48 47 48 48 112.8658 110.524 113.0615 109.0261 109.6342 111.6925 107.7685 110.804 106.208 112.3091 107.7686 120.8434 107.4023 107.7056 107.2272 107.6689 104.9304 106.8344 111.3582 112.9532 108.0325 108.275 109.2032 119.0926 122.2245 118.6616 112.117 111.0294 111.4462 107.1752 107.5133 107.3139 112.185 110.8245 111.4477 106.9847 108.3076 106.8371 111.7888 111.8544 111.0806 108.0399 106.5538 107.2579 111.7933 111.2001 111.3918 107.4178 107.7297 107.0767 111.1456 111.7256 112.0141 106.8036 107.2235 107.6565 122.2217 118.9046 118.8678 119.9158 121.2512 118.8331 118.2673 121.4526 120.2565 119.7067 119.3373 120.9553 116.1887 123.8708 119.9397 113.9906 109.1621 106.6268 110.7727 109.8801 106.0294 108.153 109.0345 114.0551 109.7859 109.7199 106.0422 109.3892 102.8864 109.9279 112.5257 112.0914 109.6243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 46 49 49 49 20 20 20 43 43 43 19 19 19 43 43 43 8 8 8 9 9 9 10 10 10 6 6 9 9 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 5 5 5 22 22 22 23 23 23 6 6 6 12 12 12 13 13 13 6 6 6 11 11 11 13 13 13 6 6 6 11 11 11 12 12 12 5 5 15 15 5 5 14 14 8 8 39 39 8 8 40 40 14 14 19 19 14 14 14 18 18 18 1 1 15 15 4 4 4 44 44 44 45 45 45 2 2 3 3 3 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 18 18 21 21 21 19 19 19 19 19 19 20 20 20 20 20 20 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 21 21 16 17 20 47 48 16 41 42 16 41 42 21 44 45 21 44 45 7 22 23 7 22 23 7 22 23 14 15 14 15 14 15 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 11 12 13 11 12 13 11 12 13 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 16 39 17 40 17 40 18 19 18 19 1 18 1 18 2 17 2 17 4 41 42 4 41 42 2 16 2 16 3 47 48 3 47 48 3 47 48 177.3227 -2.9776 69.8102 -170.3788 -53.6726 64.8233 -59.6215 -173.7543 -57.3927 178.1624 64.0297 172.6162 53.2784 -65.0246 -65.5085 175.1536 56.8507 67.2522 -169.4731 -56.9231 -176.4572 -53.1826 59.3674 -58.775 64.4997 177.0497 45.2324 -136.4711 -72.0035 106.2931 170.4294 -11.274 -57.661 -177.5114 62.9122 62.1642 -57.6862 -177.2627 -177.2873 62.8624 -56.7141 -174.7489 -55.2358 63.6049 59.5686 179.0818 -62.0775 -57.0668 62.4464 -178.7129 -168.1288 74.1229 -49.1864 68.5135 -49.2348 -172.5441 -43.9363 -161.6845 75.0062 63.3676 -57.9417 -177.755 -176.7211 61.9697 -57.8436 -58.5705 -179.8797 60.307 50.5962 170.6536 -69.9917 -66.4257 53.6316 172.9863 176.0196 -63.923 55.4317 -177.1558 -57.9608 62.9219 -59.052 60.1431 -178.9742 58.3498 177.5448 -61.5724 -179.2661 -0.1612 2.3762 -178.519 -179.6443 0.4015 -1.3406 178.7051 -1.7158 176.521 179.179 -2.5842 -179.9717 -0.27 -0.0164 179.6854 179.7552 0.043 1.4965 -178.2157 -89.4646 34.113 150.934 88.7375 -147.6849 -30.8639 0.9512 -179.3598 -178.7516 0.9373 -174.1026 72.1992 -51.9073 -55.2404 -168.9386 66.9549 60.9227 -52.7755 -176.882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 273 294 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= 17391 NPrTT= 85602 LenC2= 15682 LenP2D= 49077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.06D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00232 0.00235 0.00262 0.00287 0.00288 0.00300 0.00354 0.00469 0.00577 0.00711 0.00787 0.01174 0.01480 0.01597 0.01823 0.02011 0.02054 0.02087 0.02100 0.02113 0.02132 0.02210 0.02636 0.03189 0.04225 0.04247 0.04529 0.04685 0.04783 0.04848 0.05261 0.05275 0.05300 0.05333 0.05401 0.05410 0.05455 0.05511 0.05521 0.05528 0.05539 0.05599 0.05799 0.05971 0.06259 0.06425 0.06750 0.08831 0.10122 0.10207 0.11751 0.11855 0.12466 0.13177 0.13423 0.13530 0.13745 0.14677 0.15317 0.15657 0.15841 0.15947 0.15980 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16014 0.16020 0.16044 0.16078 0.16098 0.16124 0.16368 0.19120 0.19867 0.21915 0.22309 0.22997 0.23296 0.23710 0.24420 0.24940 0.24989 0.25668 0.26328 0.27094 0.27525 0.27767 0.28013 0.28340 0.28717 0.28789 0.29018 0.29678 0.30295 0.31384 0.31501 0.31865 0.32427 0.32533 0.32709 0.32769 0.33066 0.33095 0.33196 0.33339 0.33565 0.33855 0.34113 0.34160 0.34181 0.34225 0.34240 0.34284 0.34301 0.34342 0.34371 0.34411 0.34424 0.34467 0.34619 0.34901 0.35662 0.40393 0.41013 0.41801 0.42196 0.43119 0.45048 0.45591 0.45931 0.48729 0.48950 0.51944 0.53691 RFO step: Lambda=-5.70688924D-08. 1 2 0.00132883 0.00000069 0.00000046 0.00000004 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 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 D121 D122 D123 D124 D125 3.48389 2.65082 1.87922 2.78190 1.87176 2.79851 2.78998 1.94543 2.97610 2.92773 2.95930 2.92878 2.96948 2.09969 2.09616 2.94420 2.94003 2.92988 2.68965 2.67663 2.08831 2.08870 2.09056 2.09090 2.08719 2.08585 2.09140 2.09225 2.09045 2.09201 2.09162 2.08305 2.09161 2.08917 2.08604 2.66486 2.07255 2.65339 2.06329 2.68621 2.89603 2.66201 2.09151 2.08872 2.91276 2.09908 2.10921 2.08643 2.09573 1.91500 1.89970 2.02319 1.92659 1.95679 1.95790 1.85349 1.95326 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0.00072 0.00077 0.00066 0.00064 0.00069 0.00055 0.00054 0.00053 0.00041 0.00040 0.00039 0.00046 0.00045 0.00043 0.00043 0.00043 0.00049 0.00043 0.00043 0.00050 0.00042 0.00042 0.00048 -0.00011 -0.00017 -0.00009 -0.00003 -0.00010 -0.00002 0.00004 -0.00003 0.00006 0.00002 0.00005 0.00001 0.00004 -0.00007 0.00002 -0.00006 0.00003 0.00003 -0.00024 0.00000 -0.00027 -0.00002 0.00009 -0.00011 -0.00001 -0.00026 -0.00001 0.00000 0.00025 0.00111 0.00108 0.00120 0.00084 0.00081 0.00093 0.00032 0.00005 0.00022 -0.00005 0.00023 0.00027 0.00020 0.00034 0.00038 0.00031 0.00023 0.00027 0.00020 3.48366 2.65065 1.87921 2.78178 1.87170 2.79865 2.78987 1.94543 2.97606 2.92770 2.95928 2.92874 2.96947 2.09969 2.09615 2.94417 2.93998 2.92985 2.68963 2.67659 2.08829 2.08868 2.09054 2.09087 2.08719 2.08584 2.09137 2.09221 2.09043 2.09201 2.09160 2.08301 2.09162 2.08915 2.08604 2.66486 2.07254 2.65337 2.06329 2.68623 2.89590 2.66201 2.09151 2.08873 2.91272 2.09907 2.10927 2.08648 2.09572 1.91519 1.89977 2.02316 1.92647 1.95677 1.95788 1.85351 1.95321 1.86949 1.95603 1.86617 2.15621 1.85660 1.86255 1.86261 1.86528 1.83826 1.85020 1.95733 1.97902 1.87296 1.89017 1.90915 2.10605 2.12955 2.04683 1.94722 1.93131 1.92581 1.88292 1.88389 1.89085 1.93572 1.91650 1.96804 1.87626 1.88484 1.87930 1.93725 1.94079 1.93303 1.88425 1.88303 1.88328 1.93731 1.91855 1.96437 1.88032 1.88467 1.87559 1.91835 1.94701 1.95441 1.88299 1.88169 1.87663 2.15169 2.08579 2.04570 2.08946 2.11713 2.07657 2.06752 2.13647 2.07872 2.09172 2.04855 2.14291 2.06056 2.15491 2.06771 2.00829 1.89359 1.86935 1.90096 1.91001 1.87740 1.91773 1.88138 1.99683 1.90610 1.89520 1.86443 1.95682 1.81817 1.95258 1.92935 1.91264 1.89157 3.10518 -0.03697 1.11691 -3.07957 -1.03997 1.06263 -1.07132 -3.09319 -1.18590 2.96334 0.94147 2.95820 0.88271 -1.18815 -1.09132 3.11638 1.04551 1.24517 -2.87939 -0.92326 -3.00120 -0.84257 1.11356 -0.97082 1.18781 -3.13925 0.90958 -2.27480 -1.11762 1.98118 3.12405 -0.06033 -0.98692 -3.08350 1.10720 1.10834 -0.98824 -3.08073 -3.07505 1.11155 -0.98094 -2.93853 -0.86734 1.22832 1.12767 -3.08432 -0.98867 -0.91583 1.15536 -3.03217 -2.87748 1.36699 -0.80606 1.24976 -0.78895 -2.96201 -0.71027 -2.74898 1.36115 1.12020 -0.97778 -3.07170 -3.06832 1.11689 -0.97704 -1.00904 -3.10702 1.08224 0.92669 3.00522 -1.18801 -1.09831 0.98022 3.07018 3.13798 -1.06668 1.02328 -3.05845 -0.97057 1.13372 -1.01021 1.07767 -3.10123 1.02583 3.11370 -1.06519 3.11810 -0.02708 0.01733 -3.12785 -3.11688 0.03259 -0.01670 3.13278 -0.00119 3.10715 -3.13927 -0.03094 -3.13884 0.00049 -0.00494 3.13439 3.12575 -0.01532 0.01629 -3.12478 -1.96859 0.16138 2.20934 1.13954 -3.01368 -0.96571 0.01435 -3.12780 -3.12503 0.01600 3.08568 1.06533 -1.01840 -1.13727 3.12557 1.04184 0.88974 -1.13061 3.06885 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000011 0.007275 0.001329 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.334394e-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 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 19 19 20 20 20 21 21 17 18 46 21 49 19 20 43 6 8 9 10 7 22 23 11 12 13 14 15 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 39 17 40 18 19 18 41 42 21 44 45 47 48 1.8436 1.4028 0.9944 1.4721 0.9905 1.4809 1.4764 1.0295 1.5749 1.5493 1.566 1.5498 1.5714 1.1111 1.1092 1.558 1.5558 1.5504 1.4233 1.4164 1.1051 1.1053 1.1063 1.1065 1.1045 1.1038 1.1067 1.1072 1.1062 1.107 1.1068 1.1023 1.1068 1.1055 1.1039 1.4102 1.0967 1.4041 1.0918 1.4215 1.5325 1.4087 1.1068 1.1053 1.5414 1.1108 1.1161 1.1041 1.109 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 21 19 19 20 6 6 6 8 8 9 5 5 5 7 7 22 6 6 6 11 11 12 5 5 14 5 5 5 24 24 25 5 5 5 27 27 28 7 7 7 30 30 31 7 7 7 33 33 34 7 7 7 36 36 37 8 8 16 8 8 17 14 14 18 1 1 15 2 2 16 4 4 4 16 16 41 4 4 4 21 21 44 3 3 3 20 20 47 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 46 49 20 43 43 8 9 10 9 10 10 7 22 23 22 23 23 11 12 13 12 13 13 14 15 15 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 39 17 40 40 18 19 19 15 18 18 16 17 17 16 41 42 41 42 42 21 44 45 44 45 45 20 47 48 47 48 48 109.7212 108.8446 115.9204 110.3852 112.1157 112.1793 106.1973 111.9136 107.1127 112.0721 106.9211 123.5443 106.3733 106.722 106.7214 106.8654 105.323 106.0064 112.1566 113.3853 107.3085 108.3003 109.3851 120.6693 122.0141 117.2736 111.5639 110.6585 110.3389 107.8839 107.9407 108.3381 110.9065 109.808 112.7599 107.5033 107.9935 107.6761 110.999 111.1986 110.7529 107.9578 107.8904 107.9038 111.002 109.9211 112.5471 107.7354 107.9868 107.4642 109.9145 111.5555 111.9769 107.8898 107.8143 107.5207 123.2833 119.5063 117.2101 119.7173 121.3052 118.976 118.4606 122.409 119.1039 119.8469 117.3733 122.7797 118.0626 123.4654 118.472 115.0727 108.4942 107.111 108.9136 109.4272 107.5676 109.8732 107.7949 114.4064 109.206 108.5976 106.8272 112.1239 104.1701 111.8804 110.5473 109.5727 108.3809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46 46 49 49 49 20 20 20 43 43 43 19 19 19 43 43 43 8 8 8 9 9 9 10 10 10 6 6 9 9 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 5 5 5 22 22 22 23 23 23 6 6 6 12 12 12 13 13 13 6 6 6 11 11 11 13 13 13 6 6 6 11 11 11 12 12 12 5 5 15 15 5 5 14 14 8 8 39 39 8 8 40 40 14 14 19 19 14 14 14 18 18 18 1 1 15 15 4 4 4 44 44 44 45 45 2 2 3 3 3 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 18 18 21 21 21 19 19 19 19 19 19 20 20 20 20 20 20 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 21 16 17 20 47 48 16 41 42 16 41 42 21 44 45 21 44 45 7 22 23 7 22 23 7 22 23 14 15 14 15 14 15 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 11 12 13 11 12 13 11 12 13 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 16 39 17 40 17 40 18 19 18 19 1 18 1 18 2 17 2 17 4 41 42 4 41 42 2 16 2 16 3 47 48 3 47 48 3 47 177.914 -2.1028 63.976 -176.4589 -59.595 60.8949 -61.3705 -177.2181 -67.9458 169.7888 53.9412 169.419 50.5118 -68.1414 -62.5889 178.504 59.8507 71.3525 -164.9646 -52.887 -171.9476 -48.2646 63.813 -55.6176 68.0654 -179.857 52.1194 -130.3328 -64.0295 113.5183 179.0042 -3.4479 -56.5195 -176.6452 63.4628 63.5304 -56.5954 -176.4873 -176.1623 63.712 -56.18 -168.3518 -49.6801 70.3922 64.6203 -176.708 -56.6357 -52.4609 66.2108 -173.717 -164.9091 78.2824 -46.2272 71.5635 -45.2449 -169.7545 -40.7333 -157.5418 77.9486 64.1509 -56.0539 -176.0257 -175.8256 63.9697 -56.0022 -57.8405 -178.0452 61.983 53.071 172.1619 -68.0961 -62.9531 56.1378 175.8798 179.7689 -61.1402 58.6018 -175.23 -55.5995 64.9625 -57.8789 61.7516 -177.6864 58.773 178.4035 -61.0345 178.6531 -1.5544 0.9924 -179.2151 -178.58 1.8661 -0.9529 179.4932 -0.07 178.04 -179.8669 -1.7569 -179.8411 0.0234 -0.2768 179.5877 179.1073 -0.8768 0.9334 -179.0507 -112.8553 9.1841 126.5174 65.243 -172.7175 -55.3842 0.8041 -179.2128 -179.0636 0.9195 176.783 61.0235 -58.3616 -65.1804 179.06 59.675 50.9653 -64.7942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.64039999999983 AuxInfo=1/0/N:11,12,13,9,10,20,21,14,15,19,6,16,8,17,18,7,5,1,4,3,2/E:(1,2,3)(4,5)/CRV:8.3,9.3,12.3,13.3,14.3,15.3/rA:49ClOONCCCC3CCCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s7;s7;s7;s8;s8;s14;s1s15;s2s16s17;s4s16;s4;s3s20;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s19;s19;s4;s20;s20;s2;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.029060 0.000000 8.524530 6.781494 0.000000 5.895825 3.414830 3.715048 0.000000 5.263398 5.712512 6.688403 5.732080 0.000000 6.387883 6.411570 5.679535 5.585571 1.553265 0.000000 6.567592 6.629188 5.003321 5.587108 2.703619 1.555480 0.000000 4.001650 4.183721 6.264075 4.599463 1.530445 2.551907 3.292826 0.000000 6.018209 6.309747 7.577040 6.370387 1.550839 2.507582 3.984580 2.464215 0.000000 5.310925 6.502278 7.779706 6.968233 1.536338 2.543244 3.201055 2.547098 2.493923 0.000000 7.889639 7.511386 4.220460 5.756160 3.960983 2.492951 1.549076 4.526225 4.965047 4.639017 0.000000 7.058463 7.674791 6.261425 7.001588 3.358237 2.557552 1.541217 4.198195 4.643341 3.122913 2.500619 0.000000 5.564893 5.496674 4.447200 4.626449 3.165335 2.576919 1.535581 3.018053 4.608055 3.685531 2.499896 2.508036 0.000000 4.492561 3.633804 5.371401 3.363322 2.535627 2.980235 3.673705 1.410134 3.101483 3.850798 4.522158 4.929740 3.247717 0.000000 2.700624 3.710185 7.105223 5.097807 2.565692 3.753149 4.210933 1.398974 3.456532 2.880796 5.582779 4.823847 3.621293 2.416195 0.000000 4.014691 2.362426 5.405172 2.514632 3.837631 4.311845 4.762172 2.454983 4.369750 4.995605 5.528055 6.016487 3.965523 1.393764 2.825138 0.000000 1.720231 2.444981 7.145405 4.584682 3.841549 4.874526 5.189667 2.420499 4.611120 4.273531 6.432738 5.930404 4.277975 2.772400 1.397165 2.436351 0.000000 2.698854 1.369676 6.364766 3.355383 4.345338 5.107580 5.425937 2.815554 4.993543 5.157501 6.414577 6.452364 4.427919 2.409299 2.434903 1.413054 1.401047 0.000000 5.229285 2.779362 4.898384 1.488926 5.063905 5.241394 5.624447 3.840925 5.443294 6.355243 6.040806 7.025970 4.835252 2.533185 4.334128 1.509559 3.820014 2.534778 0.000000 6.533063 4.538547 2.426289 1.491991 5.264920 4.740052 4.552822 4.453411 6.022503 6.512805 4.447795 6.007745 3.758005 3.314103 5.221694 3.065354 5.074836 4.111051 2.486627 0.000000 7.613839 5.578192 1.434449 2.453627 6.567575 5.855940 5.346971 5.832886 7.431838 7.711260 4.941410 6.688143 4.493050 4.800254 6.517079 4.494933 6.307683 5.359632 3.808772 1.537741 0.000000 7.311251 7.468188 6.402176 6.595722 2.161769 1.109115 2.161373 3.479590 2.643712 2.789618 2.758786 2.678823 3.500924 3.970556 4.635839 5.338609 5.847735 6.147672 6.224788 5.683374 6.737850 0.000000 6.666235 6.184377 5.067397 4.924186 2.165981 1.109381 2.167429 2.744513 2.701040 3.485210 2.556936 3.475354 2.923805 2.621922 4.103680 3.910946 5.025047 4.958339 4.579654 4.042851 5.217741 1.759230 0.000000 6.386776 6.161018 7.144485 5.857835 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6.275110 6.496467 7.092755 7.213031 7.093335 5.900601 6.596675 3.761847 3.594030 6.012030 6.976233 6.092281 6.551661 5.431999 5.205260 1.789057 1.789573 0.000000 8.231096 8.897390 8.431453 8.564058 3.793073 2.802992 2.209216 4.990239 4.698703 3.600358 2.778506 1.107045 3.509575 5.790162 5.737132 7.045494 6.980592 7.575953 8.085009 7.743859 8.816202 2.426904 3.679666 5.203546 5.590529 4.379322 4.647149 3.044300 3.522942 3.814990 2.603110 3.086979 0.000000 7.892697 8.598661 7.548000 8.252025 4.510361 3.546817 2.195237 5.271992 5.776315 4.318105 2.704343 1.106836 2.782650 6.011287 5.773625 7.042851 6.819589 7.405874 8.059041 7.259862 8.119081 3.685280 4.305805 6.238687 6.604914 5.732185 5.371808 4.123843 3.794286 3.717523 3.094960 2.441093 1.788057 0.000000 6.784150 7.886747 8.171253 8.077355 3.328671 2.942713 2.225030 4.226401 4.606405 2.701025 3.497579 1.102302 2.799903 5.286838 4.571759 6.389973 5.786028 6.604277 7.630459 7.360086 8.450087 3.101319 3.974608 5.310801 5.262941 4.568864 3.687094 2.527477 2.138524 4.380499 3.827796 3.733432 1.787252 1.781141 0.000000 6.326601 6.558318 5.256669 6.086295 4.308724 3.558501 2.190422 4.276905 5.777967 4.612686 2.733898 2.761438 1.106834 4.661291 4.621428 5.301736 5.242187 5.566072 6.184753 5.025418 5.769610 4.344617 3.902355 6.021050 6.495494 6.198157 5.557546 5.007639 3.967595 3.055501 3.769319 2.534751 3.784859 2.548426 3.113573 0.000000 5.507777 5.149720 4.502901 4.471297 3.418565 2.849514 2.210325 2.995157 4.741649 4.243898 2.790623 3.513355 1.105539 3.003582 3.593530 3.604272 4.080058 4.105322 4.429214 3.559694 4.624484 3.883273 2.803291 4.768552 5.414933 5.393103 5.076576 4.860296 3.906809 2.563816 3.803585 3.170585 4.381619 3.794704 3.833579 1.788596 0.000000 4.831403 5.506900 6.040964 5.746367 3.018002 2.927839 2.214357 2.823518 4.574368 3.163629 3.503980 2.810106 1.103884 3.590546 2.933551 4.301147 3.734650 4.357541 5.514489 5.071663 6.137118 3.852150 3.479987 5.003120 5.090985 5.124245 3.961246 3.831035 2.468464 3.791154 4.382825 3.793754 3.829368 3.168700 2.624251 1.786401 1.782014 0.000000 5.704845 4.565271 5.865156 3.773815 2.779735 2.882471 3.862341 2.183183 2.998622 4.288489 4.322992 5.267236 3.881375 1.096746 3.424096 2.146126 3.861670 3.413835 2.751746 3.766013 5.281821 3.682986 2.137030 2.406648 3.513030 3.920283 4.729325 4.938618 4.713933 3.765551 4.746292 5.270862 5.657221 6.042833 5.499727 4.880809 3.209793 4.103648 0.000000 2.922399 4.630953 8.009818 6.219016 2.831011 4.085137 4.491675 2.192141 3.849452 2.505949 5.955134 4.901806 3.978138 3.432078 1.091849 3.938588 2.156166 3.441578 5.470524 6.268337 7.579010 4.841964 4.641632 4.554794 3.640048 4.593396 2.296908 3.584531 2.249454 6.126731 6.561413 6.557250 5.590877 5.635520 4.226064 4.821930 4.163524 3.038212 4.352806 0.000000 6.225751 3.911398 5.139096 2.111371 5.077199 5.170255 5.870473 4.078852 5.184917 6.513748 6.036537 7.373444 5.515974 2.656979 4.862441 2.161748 4.591650 3.448020 1.106779 2.768862 4.097132 5.983305 4.305301 4.439329 5.448258 6.141152 6.821278 7.261277 6.822421 5.180198 6.559537 6.819828 7.857287 7.990545 7.647404 6.315894 4.535852 5.777053 2.369560 5.941563 0.000000 5.433689 2.719914 5.849619 2.092363 5.858220 6.329824 7.018999 4.556897 5.981128 7.100644 7.442691 8.434295 6.414096 3.321883 4.866246 2.167279 4.144143 2.806128 1.105301 3.419222 4.552312 7.215814 5.651881 5.407784 5.935564 7.040871 7.179811 8.000686 7.339056 6.674584 8.059438 8.178793 9.023760 9.059441 8.513534 7.207039 5.464645 6.409457 3.559359 5.932229 1.784691 0.000000 5.270343 2.463302 4.075739 1.029478 6.541227 6.748191 6.912494 5.148985 7.170030 7.643844 7.237548 8.301757 5.898889 4.084076 5.213076 2.836714 4.287007 2.983353 2.077263 2.093798 2.727671 7.786388 6.160332 6.754204 7.298757 8.214459 7.906213 8.587660 7.550572 6.452381 8.086456 7.690779 9.090749 8.664939 8.421607 6.385473 4.878931 5.953334 4.480342 6.217784 2.970740 2.352248 0.000000 6.858748 4.757053 2.795818 2.101417 5.627278 5.154153 5.187231 4.778338 6.255981 6.963170 4.955081 6.710700 4.588483 3.612730 5.530064 3.326138 5.331096 4.349975 2.677377 1.110784 2.176260 6.049723 4.318964 5.661926 6.814683 7.083343 7.573520 7.632897 6.970847 3.963081 5.689632 5.413589 7.325814 7.009486 7.192056 5.017298 3.502329 5.173621 3.331882 6.517376 2.474533 3.668683 2.983299 0.000000 5.509809 3.817355 2.678200 2.188000 5.266902 5.013176 4.773352 4.202450 6.242498 6.337356 4.939432 6.154212 3.704847 3.380192 4.561046 2.923381 4.210906 3.425821 2.912200 1.116147 2.172309 6.064327 4.504706 5.937534 6.697814 7.132023 6.912411 7.135875 6.102010 4.205515 5.889768 5.249731 6.978943 6.367913 6.441380 4.036996 2.645095 4.056100 3.619409 5.459868 3.304596 3.888266 2.524944 1.788137 0.000000 2.456662 0.994438 6.726659 3.986219 6.250595 7.112516 7.404276 4.717402 6.922207 6.818214 8.335185 8.434595 6.298733 4.405847 3.925696 3.254295 2.526737 1.974350 3.818440 4.824895 5.678213 8.141425 6.962155 6.933526 6.632430 7.997210 6.679160 7.913244 6.624688 7.909668 9.187969 8.839714 9.288145 8.920732 8.121726 6.907312 5.669361 5.763744 5.356989 4.611002 4.893072 3.665074 3.284784 5.646760 4.525507 0.000000 6.869213 4.656425 2.044978 2.741255 7.783395 7.541541 7.202496 6.608805 8.686241 8.821911 7.162621 8.523849 6.047691 5.681244 6.748341 4.810770 6.020988 5.011934 4.182878 2.188476 1.104092 8.571861 6.966830 8.292817 9.056913 9.613530 9.327473 9.656726 8.518586 6.346072 8.114132 7.270184 9.382301 8.571753 8.825875 6.103901 5.062202 6.369172 5.896881 7.635116 4.690682 4.758763 2.566695 3.098641 2.544975 5.242305 0.000000 8.006793 5.488167 2.147997 2.707165 8.006553 7.597723 7.435835 6.975155 8.675933 9.255749 7.115950 8.884420 6.583586 5.814031 7.431628 5.074574 6.858671 5.700713 4.046142 2.179685 1.109014 8.520291 6.810692 8.079217 9.131946 9.551993 9.808856 9.997977 9.133302 6.130911 7.911820 7.326712 9.591643 9.004293 9.344254 6.743855 5.519135 7.099496 5.709537 8.414754 4.159984 4.619708 3.066025 2.505194 3.092499 6.270953 1.794756 0.000000 8.439698 6.586577 0.990492 4.069078 7.458994 6.654034 6.095966 6.774060 8.347647 8.595011 5.467627 7.408308 5.347533 5.886793 7.379633 5.649875 7.180750 6.365771 5.122156 2.715144 2.022416 7.488125 5.978113 7.866034 9.032276 9.045717 9.367938 9.163165 8.359568 4.560113 6.287436 5.414323 8.089784 7.316051 8.038202 5.224546 4.458192 6.119758 5.665530 8.216875 5.049572 6.033963 4.570755 2.597074 2.981659 7.311971 2.877680 2.413481 0.000000 0.2604397 0.2062246 0.1431421 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= 261 262 262 263 263 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= 17391 NPrTT= 85602 LenC2= 15447 LenP2D= 47814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.35D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 263 264 264 264 264 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1328.02983179028 -1328.12100017607 -0.091168385795 -1328.50056394476 -0.379563768687 -1328.52889502349 -0.028331078729 -1328.57079091521 -0.041895891727 -1328.57263237529 -0.001841460078 -1328.57274402441 -0.000111649121 -1328.57277603175 -0.000032007341 -1328.57277959473 -0.000003562975 -1328.57308761656 -0.000308021833 -1328.57308997393 -0.000002357368 -1328.57308923978 0.000000734148 -1328.57309022075 -0.000000980974 -1328.57309023719 -0.000000016432 -1328.57309023826 -0.000000001072 -1328.57309023836 -0.000000000097 -1328.57309023839 -0.000000000033 -1328.57309024 17 1.323786362632e+03 -7.075326434959e+03 2.442987391834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247164 IEndB= 247164 NGot= 402653184 MDV= 402498011 LenX= 402498011 LenY= 402422494 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. -4.78291023e-01 -1.06274808e-01 5.07720505e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 8 8 7 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 1 1 1 1 1 1 -0.009377978 -0.043445605 -0.028936529 0.019713745 -0.018505113 -0.009810203 -0.009687412 0.024131073 -0.013127784 -0.007943512 0.007631737 0.006698968 -0.003263228 -0.001568710 0.003261079 0.001810661 0.004215008 0.004649577 0.001380237 0.005411335 0.000104238 -0.003601702 0.006720561 0.002967440 -0.001986289 -0.000172338 0.002173377 -0.001398120 -0.000899839 -0.004456633 -0.000284850 -0.001028078 -0.002778298 -0.001729068 -0.002523381 -0.004247209 0.002762785 -0.001757428 -0.002476027 -0.003334419 0.002180662 0.004254942 -0.005653961 -0.001424071 -0.000525666 0.000604627 -0.000220791 0.005012825 0.006311770 0.031696228 0.021437469 -0.003984498 0.008198448 0.004109566 0.015822472 -0.014552818 0.007227616 0.007973375 -0.009825281 -0.005483268 -0.002525095 -0.003769595 -0.000541850 -0.001187450 0.000195744 0.000612980 -0.000769814 0.000931742 -0.000477980 0.006905934 0.001735986 0.002793183 -0.001373603 -0.006700855 -0.000032444 -0.005950052 0.005888231 0.001823577 -0.002075792 -0.006416637 0.002609939 -0.002793141 0.004448983 0.002620803 -0.000647639 -0.005728068 0.000386041 0.006935872 -0.002278429 0.003792840 -0.005548067 0.004511906 0.006110555 0.000136067 0.002238758 -0.006723175 -0.005026144 0.004533092 0.005878370 0.002863381 0.004346666 -0.005987292 -0.001628996 0.002233423 -0.003077630 -0.000254491 0.005640126 -0.005995369 -0.005760252 0.000292333 -0.001375798 -0.002091406 -0.005230616 -0.001275062 0.002134566 -0.000567288 0.001094586 -0.000214466 0.000198063 -0.000964709 -0.001152231 0.001589870 -0.005084497 -0.005513906 0.007299447 -0.000839931 0.002740591 -0.002159081 -0.002957544 0.003250548 -0.001660633 0.000153717 0.011973122 0.000821986 0.002447194 -0.001672996 0.002162833 0.000869828 0.001714042 -0.005838565 0.002419625 0.001945024 -0.007671509 0.001642849 0.001451759 0.004690490 0.010021713 0.043445605 0.007683809 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1328.59769951765 -1328.59774381151 -0.000044293854 -1328.59774248545 0.000001326060 -1328.59780835694 -0.000065871494 -1328.59781111885 -0.000002761903 -1328.59781067267 0.000000446177 -1328.59781121653 -0.000000543860 -1328.59781122252 -0.000000005995 -1328.59781122283 -0.000000000303 -1328.59781122293 -0.000000000105 -1328.59781122292 0.000000000017 -1328.59781122 11 1.322780126361e+03 -6.959335313709e+03 2.385489056805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247164 IEndB= 247164 NGot= 402653184 MDV= 402498011 LenX= 402498011 LenY= 402422494 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. (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 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 -100.720368 -18.805508 -18.754092 -13.979610 -9.980932 -9.970934 -9.936048 -9.927175 -9.926518 -9.920956 -9.920578 -9.918455 -9.916547 -9.912436 -9.910668 -9.893087 -9.887733 -9.887651 -9.879885 -9.877873 -9.873550 -9.199164 -7.024482 -7.011722 -7.010862 -0.984725 -0.919266 -0.824167 -0.811996 -0.776895 -0.750771 -0.724448 -0.695877 -0.668191 -0.660350 -0.626744 -0.610989 -0.609146 -0.607139 -0.599018 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-0.09133 0.03589 -0.11187 -0.07178 0.24857 0.05906 -0.09974 0.23078 -0.01508 0.01828 -0.08118 0.01245 0.00612 -0.10197 0.03479 -0.05238 -0.08325 0.04271 -0.06873 -0.01404 0.15445 0.07820 0.04686 0.07791 0.05632 0.01080 -0.02587 -0.04946 -0.27580 -0.02240 0.00080 -0.00116 -0.00225 -0.00220 -0.00703 -0.01053 -0.00212 0.00045 0.00306 0.00186 0.02018 0.00725 -0.00805 -0.00417 0.00455 0.00318 -0.00603 0.00011 0.00120 -0.00077 0.00048 -0.01277 -0.03402 0.00042 -0.00043 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74383 1.22402 0.97477 1.01009 1.08558 0.93657 1.80197 1.79120 1.79420 0.22745 0.22850 0.22838 0.91189 0.77295 0.81000 0.95846 0.75853 0.81875 1.13229 0.85946 0.94540 0.90107 1.12872 1.12149 1.20906 0.38920 0.33432 0.41054 1.13238 0.85949 0.94853 0.90546 1.32518 0.98286 1.12222 0.52774 0.23319 0.40406 1.15935 0.83103 0.83382 0.74410 1.11288 0.92968 1.00312 0.39315 0.09205 0.18565 1.17439 0.81388 0.72159 0.55213 0.84927 0.85535 0.85511 0.03011 0.05089 -0.01996 1.17436 0.81406 0.72169 0.67499 0.91686 0.84603 0.87112 0.17659 0.07473 0.13519 1.17442 0.81403 0.72617 0.48186 0.85030 0.84897 0.84648 -0.02498 -0.01160 0.00103 1.17441 0.81384 0.75242 0.43189 0.90334 0.84607 0.82501 -0.17239 -0.10300 -0.04355 1.17429 0.81420 0.72566 0.71275 0.91951 0.92073 0.85220 0.21462 0.24576 0.13820 1.17424 0.81422 0.72250 0.72828 0.88052 0.91746 0.91090 0.19330 0.22623 0.21013 1.17430 0.81422 0.72558 0.70745 0.90327 0.87482 0.91389 0.21633 0.16313 0.23503 1.17428 0.81424 0.72463 0.70653 0.87437 0.91753 0.90686 0.15514 0.22876 0.22121 1.17426 0.81420 0.72252 0.72479 0.90168 0.91157 0.88979 0.20814 0.18292 0.18824 1.17435 0.81388 0.74631 0.57622 0.91160 0.86865 0.84436 0.18842 0.25899 0.26382 1.17432 0.81392 0.74587 0.57433 0.92572 0.86176 0.84759 0.12920 0.14101 0.20620 1.17437 0.81383 0.75243 0.40677 0.91867 0.84441 0.82938 -0.08161 -0.05178 0.02401 1.17443 0.81384 0.73011 0.75752 0.94397 0.79685 0.81001 0.06311 0.11380 0.13770 1.17438 0.81382 0.76443 0.35036 0.81599 0.85619 0.87785 -0.02044 0.05975 0.07191 1.17430 0.81416 0.72736 0.69729 0.83711 0.94514 0.86155 0.12132 0.25953 0.13774 1.17434 0.81427 0.73406 0.61970 0.90193 0.82159 0.90774 0.13646 0.10098 0.15409 1.17444 0.81421 0.74432 0.60958 0.90659 0.76943 0.89858 0.12719 0.11794 0.16572 0.51345 0.29467 0.51731 0.29153 0.51313 0.26882 0.51053 0.26470 0.51132 0.27747 0.51164 0.27294 0.51175 0.26286 0.51406 0.27044 0.51192 0.28128 0.51141 0.27740 0.51115 0.27430 0.51161 0.28343 0.51105 0.28056 0.51588 0.25526 0.51103 0.28248 0.51206 0.26333 0.51378 0.26504 0.51706 0.24555 0.51405 0.20809 0.51554 0.27005 0.51202 0.24608 0.50089 0.21153 0.51554 0.29538 0.51152 0.27431 0.47292 0.16423 0.51669 0.27359 0.51326 0.27982 0.49171 0.17627 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 Cl O O N 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 H H H H H H -0.077143 -0.431538 -0.441094 -0.284831 0.117241 -0.405622 0.293313 0.571957 -0.717934 -0.777776 -0.728024 -0.723557 -0.718090 -0.646594 -0.419921 0.369510 -0.341335 0.235760 -0.575505 -0.365141 -0.327976 0.191884 0.191158 0.218053 0.224769 0.211202 0.215420 0.225385 0.215501 0.206801 0.211192 0.214551 0.204958 0.208392 0.228860 0.206483 0.224617 0.221185 0.237394 0.277862 0.214414 0.241900 0.287580 0.189082 0.214167 0.362846 0.209711 0.206911 0.332018 0.00000 -8.67917278e-01 1.84279524e-01 7.88761103e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2060 0.4684 2.0048 3.0175 -141.8343 -134.1624 -142.4810 -4.3682 3.6246 8.4715 -2.3417 5.3301 -2.9884 -4.3682 3.6246 8.4715 -34.7316 45.7765 67.2592 26.6858 -2.1520 38.3313 -13.5305 -3.2407 19.2171 33.4447 -5528.8201 -3992.0770 -1462.2656 205.5900 318.3789 231.9924 -5.4604 353.3865 -7.2749 -1535.1977 -1216.6783 -945.0255 135.4486 115.4226 -19.6552 0 -1328.5978112 7.194E-9 1.829E-5 -1.7410049,3.9628213,-2.2218165,-3.2476454,2.694805,6.2983831 C01 [X(C17H28Cl1N1O2)] -0.8679173 0.1842795 0.7887611 @ 0.000006365 0.000040081 0.000043759 -0.000077282 0.000047796 0.000012237 -0.000005528 -0.000020133 0.000047898 0.000014215 0.000054295 -0.000032815 0.000002767 -0.000010711 0.000012973 -0.000020096 0.000009373 -0.000002266 0.000017504 0.000003571 -0.000018306 0.000007643 -0.000016909 -0.000017655 0.000008247 0.000015314 -0.000005444 0.000018830 -0.000010586 -0.000000359 0.000001836 0.000001583 -0.000000013 0.000011272 -0.000029848 0.000001496 -0.000002748 0.000006333 0.000015033 -0.000006935 -0.000001463 -0.000008869 0.000009138 -0.000001755 0.000014207 0.000017398 0.000034321 0.000024820 -0.000008453 -0.000016738 -0.000030298 0.000066892 -0.000061005 -0.000013818 -0.000057292 -0.000019272 -0.000010369 0.000027881 -0.000037743 0.000036741 -0.000015749 0.000035246 -0.000006939 -0.000003346 0.000002456 -0.000006863 -0.000004115 -0.000013124 0.000007268 -0.000007935 -0.000003739 0.000002277 0.000001250 0.000004671 -0.000001532 0.000009440 -0.000002167 0.000003678 0.000001230 0.000009363 -0.000001913 -0.000002625 -0.000001161 0.000007234 0.000000653 -0.000003537 0.000004161 -0.000010844 -0.000001753 -0.000008410 0.000004686 -0.000007155 -0.000010880 -0.000003289 -0.000003478 0.000004855 -0.000001557 -0.000003052 0.000000713 -0.000008836 -0.000005810 0.000001034 -0.000001770 0.000012282 0.000007218 -0.000003798 -0.000000862 -0.000001640 0.000000582 0.000001545 -0.000002829 -0.000004003 -0.000003066 -0.000003344 0.000002675 0.000000469 -0.000003427 -0.000000175 0.000006000 0.000006192 0.000000833 0.000001372 0.000008213 0.000015227 0.000000696 0.000003881 -0.000003326 -0.000002423 0.000003828 -0.000009219 0.000001309 -0.000008122 -0.000018047 0.000010541 -0.000024183 0.000014882 -0.000004898 0.000004602 0.000003249 -0.000011764 -0.000011304 0.000006786 0.000010694 -0.000021903 0.000005488 -0.000015158 -0.000020816 285.64039999999983 AuxInfo=1/0/N:11,12,13,9,10,20,21,14,15,19,6,16,8,17,18,7,5,1,4,3,2/E:(1,2,3)(4,5)/CRV:8.3,9.3,12.3,13.3,14.3,15.3/rA:49ClOONCCCC3CCCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s7;s7;s7;s8;s8;s14;s1s15;s2s16s17;s4s16;s4;s3s20;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s19;s19;s4;s20;s20;s2;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000252538 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H28ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.64039999999983 0 1 AuxInfo=1/0/N:11,12,13,9,10,20,21,14,15,19,6,16,8,17,18,7,5,1,4,3,2/E:(1,2,3)(4,5)/CRV:8.3,9.3,12.3,13.3,14.3,15.3/rA:49ClOONCCCC3CCCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s7;s7;s7;s8;s8;s14;s1s15;s2s16s17;s4s16;s4;s3s20;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s19;s19;s4;s20;s20;s2;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32552.inp" -scrdir="/scratch/" chk=000252538-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000252538 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 35 16 16 14 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 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 0 0 2 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 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| 0.000277 0.000076 0.080532 0.024639 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.463426e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1922.4683534669 274 628 274 85 85 IExCor= 1009 DFT=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 0 285.64039999999983 AuxInfo=1/0/N:11,12,13,9,10,20,21,14,15,19,6,16,8,17,18,7,5,1,4,3,2/E:(1,2,3)(4,5)/CRV:8.3,9.3,12.3,13.3,14.3,15.3/rA:49ClOONCCCC3CCCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s7;s7;s7;s8;s8;s14;s1s15;s2s16s17;s4s16;s4;s3s20;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s19;s19;s4;s20;s20;s2;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.065694 0.000000 7.927801 6.075415 0.000000 5.746226 3.059592 3.783715 0.000000 5.409284 5.820085 7.601838 6.089617 0.000000 6.517328 6.570061 6.956271 6.149881 1.574885 0.000000 6.741531 6.927332 6.370441 6.388403 2.772094 1.571382 0.000000 4.140961 4.271592 6.759612 4.822475 1.549286 2.592826 3.426532 0.000000 6.260214 6.427884 8.570958 6.632532 1.565995 2.511675 4.021394 2.506081 0.000000 5.418841 6.593296 8.664615 7.327799 1.549841 2.589235 3.284204 2.570382 2.503429 0.000000 8.009107 7.740311 5.951904 6.576027 4.000713 2.499355 1.558002 4.592846 4.960264 4.734700 0.000000 7.377430 8.085656 7.652340 7.853473 3.493144 2.594951 1.555799 4.426213 4.701365 3.315307 2.508028 0.000000 5.711477 5.897063 5.406867 5.543667 3.241750 2.609036 1.550426 3.200036 4.707089 3.711737 2.519556 2.534876 0.000000 4.608514 3.703967 5.909273 3.599931 2.583727 3.109484 3.943579 1.423303 3.101640 3.904344 4.711930 5.249372 3.639902 0.000000 2.819040 3.766068 7.183319 5.165468 2.594836 3.770371 4.285744 1.416414 3.569299 2.893218 5.605790 5.033017 3.690042 2.424794 0.000000 4.115954 2.421654 5.489705 2.542674 3.902732 4.455063 5.069120 2.493457 4.394856 5.062278 5.758513 6.394313 4.421601 1.410181 2.847441 0.000000 1.843592 2.476162 6.830407 4.474715 3.875921 4.912686 5.314812 2.439171 4.708743 4.296520 6.491031 6.194397 4.434247 2.765131 1.404113 2.431909 0.000000 2.787714 1.402753 6.006528 3.174497 4.418062 5.221007 5.671618 2.869298 5.078476 5.222471 6.583105 6.810433 4.773312 2.433058 2.469343 1.421481 1.408676 0.000000 5.327293 2.828681 4.998778 1.480909 5.159370 5.446044 6.026017 3.904182 5.457482 6.458811 6.384085 7.478210 5.415499 2.579489 4.379647 1.532515 3.833910 2.547229 0.000000 6.186760 3.993988 2.500412 1.476393 5.882464 5.608772 5.543608 4.811422 6.644544 7.097159 5.528484 7.005378 4.656831 3.724641 5.286407 3.098624 4.847872 3.808830 2.506846 0.000000 7.208224 4.955427 1.472119 2.470368 7.326840 6.933384 6.644053 6.279939 8.153648 8.478517 6.438901 8.038908 5.661184 5.255621 6.648724 4.561919 6.102467 5.068594 3.831637 1.541366 0.000000 7.451000 7.601124 7.875727 7.140508 2.168268 1.111109 2.169909 3.502048 2.582412 2.853494 2.784373 2.681239 3.524223 4.047258 4.660435 5.435395 5.883267 6.236609 6.371222 6.602677 7.908738 0.000000 6.756476 6.292404 6.357232 5.445792 2.171625 1.109239 2.170495 2.737252 2.722684 3.516248 2.521075 3.490038 2.968863 2.703057 4.081895 4.002310 5.013351 5.016114 4.739584 4.917863 6.257935 1.765323 0.000000 6.662636 6.308112 8.156061 6.107933 2.223881 2.728330 4.277196 2.790608 1.105084 3.488237 4.929154 5.215109 4.950600 2.842400 4.036892 4.091126 4.971031 5.031268 4.890905 6.167989 7.674281 2.849531 2.474820 0.000000 5.869357 6.229352 9.169606 6.867519 2.212535 3.495281 4.923136 2.718964 1.105292 2.775539 5.976947 5.531965 5.409778 3.380854 3.438540 4.465065 4.479402 4.941241 5.591297 7.085214 8.618557 3.638698 3.718512 1.786915 0.000000 7.194700 7.521535 9.340319 7.638530 2.209180 2.769961 4.231029 3.482133 1.106277 2.707410 5.080353 4.632698 5.197291 4.139877 4.490087 5.471596 5.717106 6.160723 6.494260 7.551972 9.031826 2.374311 3.140618 1.788357 1.793025 0.000000 5.111701 6.550144 9.376960 7.669950 2.202295 3.546065 4.360217 2.870986 2.681063 1.106456 5.805558 4.395244 4.643152 4.223970 2.863794 5.244581 4.191260 5.232204 6.688480 7.633920 9.054772 3.780203 4.347950 3.735776 2.492064 2.939528 0.000000 6.505532 7.659623 9.321285 8.198904 2.186791 2.749423 3.410035 3.521600 2.780722 1.104492 4.724207 3.084098 4.205560 4.746693 3.991516 6.001311 5.395499 6.276186 7.325541 7.877481 9.239947 2.578951 3.766336 3.774858 3.203854 2.525375 1.783045 0.000000 5.059457 6.490839 8.350312 7.328233 2.223504 2.958032 3.116248 2.835255 3.497127 1.103781 4.664903 2.963895 3.214192 4.195595 2.816756 5.205811 4.139323 5.180389 6.643617 6.985586 8.263911 3.401296 3.926417 4.389422 3.769228 3.767363 1.788047 1.782854 0.000000 7.909768 7.224590 5.113884 5.716887 4.187050 2.773120 2.210879 4.497124 5.037695 5.203367 1.106719 3.489871 2.752422 4.279529 5.588733 5.194757 6.298847 6.156484 5.600066 4.642248 5.536864 3.244439 2.342991 4.787602 6.031645 5.320428 6.204593 5.350841 5.202654 0.000000 8.816732 8.565875 6.862681 7.357304 4.275045 2.706609 2.213753 5.136953 4.958245 4.977022 1.107169 2.790778 3.499786 5.280793 6.257667 6.443789 7.248390 7.357437 7.037080 6.380611 7.325313 2.540295 2.731432 4.895929 6.037741 4.859012 6.037499 4.745585 5.084072 1.790593 0.000000 8.480608 8.293866 5.881022 7.092138 4.909717 3.485546 2.207370 5.417221 5.987268 5.461180 1.106217 2.716594 2.782874 5.569653 6.275110 6.496467 7.092755 7.213031 7.093335 5.900600 6.596675 3.761847 3.594030 6.012030 6.976233 6.092281 6.551661 5.431999 5.205260 1.789057 1.789573 0.000000 8.231095 8.897390 8.431453 8.564058 3.793073 2.802992 2.209216 4.990239 4.698703 3.600358 2.778505 1.107044 3.509574 5.790162 5.737132 7.045493 6.980592 7.575953 8.085009 7.743858 8.816202 2.426904 3.679666 5.203547 5.590529 4.379322 4.647149 3.044300 3.522942 3.814989 2.603110 3.086978 0.000000 7.892697 8.598662 7.548000 8.252025 4.510361 3.546817 2.195237 5.271992 5.776315 4.318105 2.704343 1.106836 2.782650 6.011287 5.773625 7.042851 6.819589 7.405875 8.059042 7.259863 8.119081 3.685280 4.305805 6.238687 6.604914 5.732185 5.371808 4.123843 3.794286 3.717523 3.094960 2.441093 1.788056 0.000000 6.784150 7.886748 8.171253 8.077355 3.328671 2.942714 2.225030 4.226401 4.606405 2.701025 3.497579 1.102302 2.799903 5.286838 4.571760 6.389973 5.786028 6.604277 7.630459 7.360086 8.450087 3.101319 3.974608 5.310801 5.262941 4.568865 3.687095 2.527477 2.138524 4.380499 3.827796 3.733431 1.787252 1.781141 0.000000 6.326600 6.558318 5.256669 6.086295 4.308724 3.558502 2.190421 4.276905 5.777968 4.612685 2.733898 2.761439 1.106834 4.661291 4.621428 5.301736 5.242187 5.566072 6.184753 5.025418 5.769610 4.344617 3.902355 6.021050 6.495494 6.198157 5.557546 5.007639 3.967595 3.055501 3.769319 2.534751 3.784859 2.548426 3.113573 0.000000 5.507776 5.149720 4.502901 4.471297 3.418565 2.849514 2.210325 2.995157 4.741649 4.243898 2.790623 3.513356 1.105540 3.003582 3.593530 3.604271 4.080058 4.105323 4.429213 3.559694 4.624484 3.883273 2.803290 4.768552 5.414933 5.393104 5.076576 4.860296 3.906810 2.563816 3.803585 3.170585 4.381619 3.794705 3.833579 1.788597 0.000000 4.831403 5.506900 6.040964 5.746368 3.018002 2.927839 2.214357 2.823518 4.574368 3.163629 3.503980 2.810106 1.103884 3.590547 2.933552 4.301147 3.734650 4.357542 5.514489 5.071663 6.137118 3.852150 3.479987 5.003121 5.090986 5.124245 3.961246 3.831035 2.468464 3.791153 4.382825 3.793753 3.829368 3.168701 2.624251 1.786400 1.782014 0.000000 5.704844 4.565270 5.865156 3.773815 2.779736 2.882471 3.862342 2.183183 2.998622 4.288489 4.322992 5.267237 3.881376 1.096746 3.424096 2.146125 3.861671 3.413835 2.751745 3.766013 5.281822 3.682986 2.137030 2.406647 3.513029 3.920283 4.729324 4.938619 4.713933 3.765551 4.746293 5.270863 5.657221 6.042834 5.499728 4.880809 3.209794 4.103649 0.000000 2.922399 4.630954 8.009818 6.219017 2.831011 4.085137 4.491676 2.192141 3.849452 2.505949 5.955134 4.901806 3.978139 3.432078 1.091849 3.938588 2.156165 3.441578 5.470524 6.268337 7.579011 4.841964 4.641632 4.554795 3.640048 4.593396 2.296908 3.584531 2.249455 6.126730 6.561414 6.557250 5.590877 5.635521 4.226065 4.821930 4.163525 3.038212 4.352806 0.000000 6.225751 3.911397 5.139096 2.111371 5.077200 5.170256 5.870473 4.078852 5.184917 6.513748 6.036538 7.373444 5.515975 2.656979 4.862441 2.161748 4.591650 3.448020 1.106778 2.768862 4.097132 5.983305 4.305301 4.439329 5.448258 6.141153 6.821278 7.261278 6.822421 5.180199 6.559538 6.819828 7.857287 7.990545 7.647405 6.315895 4.535852 5.777054 2.369560 5.941564 0.000000 5.433689 2.719914 5.849618 2.092363 5.858220 6.329824 7.018999 4.556897 5.981128 7.100644 7.442691 8.434295 6.414096 3.321883 4.866245 2.167279 4.144143 2.806128 1.105301 3.419222 4.552312 7.215814 5.651881 5.407783 5.935564 7.040872 7.179811 8.000687 7.339056 6.674584 8.059438 8.178793 9.023760 9.059441 8.513534 7.207039 5.464645 6.409458 3.559359 5.932229 1.784691 0.000000 5.270342 2.463301 4.075739 1.029478 6.541227 6.748191 6.912493 5.148985 7.170030 7.643844 7.237548 8.301757 5.898889 4.084075 5.213075 2.836714 4.287007 2.983353 2.077263 2.093799 2.727672 7.786387 6.160331 6.754204 7.298757 8.214459 7.906212 8.587660 7.550572 6.452380 8.086456 7.690779 9.090749 8.664940 8.421606 6.385473 4.878931 5.953334 4.480342 6.217784 2.970740 2.352248 0.000000 6.858747 4.757052 2.795818 2.101417 5.627278 5.154153 5.187230 4.778338 6.255980 6.963169 4.955081 6.710699 4.588482 3.612729 5.530064 3.326137 5.331096 4.349975 2.677377 1.110784 2.176261 6.049723 4.318964 5.661926 6.814682 7.083343 7.573519 7.632897 6.970847 3.963081 5.689632 5.413589 7.325813 7.009486 7.192056 5.017298 3.502328 5.173621 3.331881 6.517376 2.474533 3.668682 2.983300 0.000000 5.509808 3.817355 2.678200 2.188000 5.266901 5.013176 4.773351 4.202450 6.242497 6.337356 4.939432 6.154212 3.704847 3.380191 4.561045 2.923380 4.210906 3.425821 2.912200 1.116147 2.172310 6.064327 4.504705 5.937533 6.697813 7.132023 6.912411 7.135875 6.102010 4.205515 5.889768 5.249731 6.978942 6.367914 6.441380 4.036996 2.645095 4.056100 3.619408 5.459868 3.304596 3.888266 2.524944 1.788137 0.000000 2.456662 0.994439 6.726659 3.986219 6.250595 7.112516 7.404276 4.717403 6.922207 6.818214 8.335185 8.434595 6.298733 4.405847 3.925696 3.254295 2.526738 1.974350 3.818441 4.824896 5.678214 8.141425 6.962155 6.933525 6.632430 7.997211 6.679160 7.913244 6.624689 7.909668 9.187969 8.839714 9.288145 8.920733 8.121727 6.907312 5.669361 5.763745 5.356989 4.611003 4.893072 3.665074 3.284783 5.646760 4.525506 0.000000 6.869213 4.656424 2.044977 2.741255 7.783395 7.541541 7.202496 6.608806 8.686241 8.821911 7.162622 8.523850 6.047691 5.681243 6.748341 4.810770 6.020989 5.011934 4.182879 2.188477 1.104092 8.571862 6.966830 8.292817 9.056913 9.613531 9.327472 9.656726 8.518586 6.346072 8.114132 7.270184 9.382301 8.571754 8.825875 6.103901 5.062202 6.369172 5.896882 7.635116 4.690682 4.758764 2.566695 3.098642 2.544976 5.242306 0.000000 8.006793 5.488166 2.147997 2.707165 8.006553 7.597723 7.435835 6.975155 8.675933 9.255749 7.115950 8.884420 6.583586 5.814030 7.431628 5.074574 6.858671 5.700713 4.046142 2.179684 1.109013 8.520291 6.810692 8.079216 9.131946 9.551994 9.808855 9.997977 9.133302 6.130911 7.911820 7.326712 9.591643 9.004293 9.344254 6.743855 5.519134 7.099496 5.709537 8.414755 4.159984 4.619708 3.066025 2.505194 3.092499 6.270953 1.794756 0.000000 8.439698 6.586577 0.990492 4.069079 7.458994 6.654034 6.095966 6.774061 8.347647 8.595011 5.467627 7.408308 5.347533 5.886793 7.379634 5.649876 7.180751 6.365772 5.122157 2.715145 2.022416 7.488125 5.978113 7.866035 9.032276 9.045718 9.367938 9.163165 8.359569 4.560113 6.287436 5.414324 8.089784 7.316051 8.038202 5.224547 4.458193 6.119759 5.665531 8.216876 5.049573 6.033964 4.570756 2.597075 2.981660 7.311971 2.877681 2.413481 0.000000 C17H28ClNO2 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 0 285.64039999999983 AuxInfo=1/0/N:11,12,13,9,10,20,21,14,15,19,6,16,8,17,18,7,5,1,4,3,2/E:(1,2,3)(4,5)/CRV:8.3,9.3,12.3,13.3,14.3,15.3/rA:49ClOONCCCC3CCCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s7;s7;s7;s8;s8;s14;s1s15;s2s16s17;s4s16;s4;s3s20;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s19;s19;s4;s20;s20;s2;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2604397 0.2062246 0.1431421 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= 17391 NPrTT= 85602 LenC2= 15447 LenP2D= 47814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.35D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 262 264 264 264 264 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1328.08410061764 -1327.72928408783 0.354816529809 -1328.18139648539 -0.452112397559 -1326.70489381124 1.476502674151 -1328.52965793313 -1.824764121893 -1328.56244796891 -0.032790035773 -1328.59507181289 -0.032623843984 -1328.59711382380 -0.002042010905 -1328.59749370633 -0.000379882539 -1328.59755739639 -0.000063690055 -1328.59755903474 -0.000001638348 -1328.59761855641 -0.000059521670 -1328.59762181788 -0.000003261476 -1328.59762148637 0.000000331513 -1328.59762189235 -0.000000405979 -1328.59762189827 -0.000000005918 -1328.59762189868 -0.000000000418 -1328.59762189866 0.000000000029 -1328.59762189865 0.000000000009 -1328.59762190 19 1.322780833307e+03 -6.959335842301e+03 2.385489033628e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247624 IEndB= 247624 NGot= 402653184 MDV= 402497551 LenX= 402497551 LenY= 402422034 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= 402652416 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= 800000000 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= 1.61D-14 1.00D-09 XBig12= 3.51D+02 1.02D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.08D+02 2.72D+00. 147 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 2.63D-01 4.97D-02. 147 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 1.04D-04 6.26D-04. 68 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 9.47D-09 7.01D-06. 4 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 6.81D-13 5.94D-08. 2 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 9.08D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 662 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.338 -8.465 212.531 -2.572 19.361 176.605 407.761 -18.836 344.023 -4.466 70.763 317.136 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8492.800S 2018-02-16T01:12:12.000+01:00 -100.72037 -18.80551 -18.75409 -13.97961 -9.98093 -9.97094 -9.93605 -9.92716 -9.92650 -9.92096 -9.92058 -9.91845 -9.91655 -9.91242 -9.91067 -9.89307 -9.88773 -9.88764 -9.87988 -9.87786 -9.87356 -9.19916 -7.02448 -7.01172 -7.01086 -0.98473 -0.91927 -0.82416 -0.81199 -0.77689 -0.75077 -0.72444 -0.69588 -0.66819 -0.66035 -0.62674 -0.61099 -0.60915 -0.60714 -0.59902 -0.57232 -0.55402 -0.54348 -0.50631 -0.49717 -0.47195 -0.45042 -0.44640 -0.43927 -0.42782 -0.40898 -0.40480 -0.40474 -0.39744 -0.39158 -0.38794 -0.37913 -0.37320 -0.36700 -0.36331 -0.35503 -0.34946 -0.34459 -0.34122 -0.33696 -0.33534 -0.33204 -0.31933 -0.31571 -0.31533 -0.31353 -0.30941 -0.30884 -0.29767 -0.29130 -0.28868 -0.28640 -0.27314 -0.26880 -0.26746 -0.25992 -0.22778 -0.21382 -0.20163 -0.16963 -0.04802 -0.03849 -0.03551 0.03613 0.04272 0.05275 0.07689 0.08254 0.08934 0.09366 0.09714 0.10545 0.10895 0.11198 0.11382 0.12184 0.12595 0.12897 0.13205 0.13415 0.14099 0.14757 0.15510 0.15787 0.15903 0.15981 0.16326 0.16448 0.16801 0.17034 0.17337 0.17922 0.18699 0.19412 0.19480 0.20415 0.20456 0.20726 0.21407 0.21947 0.22237 0.22519 0.23148 0.24086 0.24263 0.24351 0.25246 0.26221 0.26540 0.27090 0.27760 0.28719 0.28884 0.29457 0.30087 0.30851 0.30990 0.32291 0.32449 0.33338 0.33683 0.34428 0.34689 0.34848 0.36097 0.36447 0.37094 0.37642 0.38184 0.39160 0.39676 0.39852 0.40735 0.41385 0.41617 0.42570 0.42646 0.43322 0.43844 0.44019 0.44601 0.45548 0.47815 0.48204 0.49043 0.50130 0.50650 0.51554 0.53424 0.54023 0.55469 0.56524 0.57669 0.58137 0.59176 0.61642 0.62551 0.63403 0.64883 0.65447 0.66518 0.67687 0.67774 0.68483 0.70213 0.72322 0.73492 0.74938 0.76836 0.77696 0.79520 0.82312 0.84384 0.84976 0.85334 0.86854 0.88457 0.89582 0.91995 0.92587 0.93919 0.95900 0.97231 0.98375 0.98765 0.99657 1.00838 1.01984 1.02235 1.02719 1.03101 1.05006 1.05310 1.06898 1.08680 1.08927 1.09356 1.11511 1.12153 1.12722 1.14310 1.15268 1.16571 1.17177 1.17602 1.18362 1.20452 1.21389 1.23147 1.25189 1.26102 1.28212 1.30314 1.31456 1.33453 1.34227 1.37736 1.38648 1.42981 1.48385 1.51320 1.52257 1.63200 1.74901 5.86175 5.90107 5.90977 8.82515 22.31427 22.50136 22.51207 22.56815 22.58291 22.61193 22.61935 22.63819 22.64215 22.64671 22.65229 22.67196 22.67635 22.71075 22.73068 22.74193 22.80955 31.51233 41.47855 41.51682 217.72959 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 Cl O O N 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 H H H H H H -0.077162 -0.431586 -0.441092 -0.284794 0.117077 -0.405437 0.293349 0.572175 -0.718098 -0.777338 -0.728047 -0.723448 -0.718163 -0.646361 -0.419971 0.369666 -0.341410 0.235766 -0.575490 -0.365189 -0.327980 0.191795 0.191095 0.218066 0.224794 0.211221 0.215335 0.225255 0.215377 0.206788 0.211186 0.214551 0.204924 0.208378 0.228784 0.206525 0.224631 0.221173 0.237322 0.277800 0.214352 0.241887 0.287554 0.189065 0.214172 0.362857 0.209708 0.206913 0.332024 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 Cl O O N C C C C C C C C C C C C C C C C C -0.077162 -0.068729 -0.109067 0.002760 0.117077 -0.022547 0.293349 0.572175 -0.064017 -0.121370 -0.095522 -0.081362 -0.065834 -0.409039 -0.142171 0.369666 -0.341410 0.235766 -0.119252 0.038049 0.088641 0.00000 -9.83488887e-01 -1.28895002e-01 6.52193049e-01 2.40338216e+02 -8.46511759e+00 2.12531434e+02 -2.57194107e+00 1.93611686e+01 1.76605146e+02 -15.0125 -12.2014 -8.8193 0.0013 0.0015 0.0021 12.3431 17.9577 33.0108 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 10.2146 17.3858 32.9684 42.2267 51.6982 69.9500 93.7252 113.2497 130.2865 138.7378 163.9943 175.7441 183.1598 198.1453 210.4002 225.9531 243.6432 244.3034 252.5321 268.8803 281.0465 281.3921 298.9261 316.0101 320.9504 325.3244 338.4588 345.7582 360.7663 387.4810 409.6467 413.7365 418.4702 437.9705 456.0467 458.2569 486.8593 505.7765 531.4790 544.3300 604.7015 658.6381 689.7835 701.1811 735.1900 741.0608 803.8682 813.1441 822.1107 862.8814 866.9373 885.2005 898.5604 916.1749 922.5545 927.9436 929.3307 935.6738 942.0028 953.4505 974.7408 1001.7024 1016.7539 1021.4115 1029.1857 1057.3245 1074.7248 1084.1910 1115.2043 1127.4780 1132.5422 1161.6849 1166.1666 1192.9897 1198.1927 1217.0755 1231.2056 1247.9211 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