Gaussian 09 GINC-KIMIK2023 CBGUSER 000264846 EM64L-G09RevD.01 5-Mar-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 258.16479999999984 0 1 AuxInfo=1/0/N:19,20,12,17,18,10,11,8,9,13,14,6,7,15,16,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)/CRV:14.3,15.3,17.1,18.1/rA:49OOO1O1NCCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s5;s10;s11;s1s3s13;s2s4s14;s1;s2;s17;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22409.inp" -scrdir="/scratch/" chk=000264846.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264846 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 14 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 1 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 2 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 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 19 19 19 20 20 20 15 17 16 18 15 16 6 7 12 8 21 22 9 23 24 10 25 26 11 27 28 13 29 30 14 31 32 33 34 35 15 36 37 16 38 39 19 40 41 20 42 43 44 45 46 47 48 49 1.3782 1.462 1.378 1.462 1.2079 1.208 1.5005 1.5012 1.4934 1.5392 1.1132 1.1103 1.5392 1.1123 1.1104 1.5316 1.107 1.1091 1.5313 1.1078 1.1091 1.5325 1.1082 1.1108 1.5324 1.1105 1.1086 1.1022 1.0997 1.1021 1.503 1.1126 1.1117 1.503 1.112 1.1123 1.5146 1.1052 1.1046 1.5146 1.1046 1.1052 1.0973 1.1006 1.0962 1.1006 1.0973 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 6 6 7 5 5 5 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 13 13 29 9 9 9 14 14 31 5 5 5 33 33 34 10 10 10 15 15 36 11 11 11 16 16 38 1 1 3 2 2 4 1 1 1 19 19 40 2 2 2 20 20 42 17 17 17 44 44 45 18 18 18 47 47 48 1 2 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 18 7 12 12 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 33 34 35 34 35 35 15 36 37 36 37 37 16 38 39 38 39 39 3 13 13 4 14 14 19 40 41 40 41 41 20 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 118.2945 118.2918 111.4199 110.9423 110.3262 108.6796 108.9565 113.0952 109.2315 110.4243 106.3745 108.8292 108.6375 113.1907 109.1968 110.4998 106.3911 110.9224 110.098 109.1499 110.4519 110.6674 105.4046 110.9103 110.0619 109.1912 110.4694 110.6939 105.3665 111.1109 110.3313 110.4365 109.8007 109.4713 105.5401 111.1177 110.5101 110.2816 109.5395 109.7222 105.5183 109.1516 114.9368 108.8696 108.1779 106.8722 108.5359 110.9626 110.6693 111.0141 108.4817 110.3654 105.1688 110.9791 110.951 110.7802 110.336 108.509 105.1051 121.968 108.2173 129.8145 121.9698 108.2209 129.809 109.9171 100.8794 108.4985 113.2798 112.6033 110.9471 109.9108 108.5026 100.8712 112.6085 113.2815 110.9492 111.5793 111.1067 111.485 107.2136 107.8101 107.4309 111.109 111.5735 111.4875 107.2105 107.4376 107.8075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 15 15 15 18 18 16 16 16 7 7 7 12 12 12 6 6 6 12 12 12 6 6 6 7 7 7 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 36 36 37 37 11 11 38 38 39 39 1 1 1 40 40 40 41 41 41 2 2 2 42 42 42 43 43 43 1 1 1 1 1 2 2 2 2 2 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 17 17 17 16 16 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 3 13 19 40 41 4 14 20 42 43 8 21 22 8 21 22 9 23 24 9 23 24 33 34 35 33 34 35 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 36 37 15 36 37 15 36 37 16 38 39 16 38 39 16 38 39 1 3 1 3 1 3 2 4 2 4 2 4 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 -2.2293 177.6037 -77.2776 162.8746 46.2472 2.2023 -177.6273 77.3252 -46.2047 -162.8321 -155.6745 -36.7429 81.3254 80.9815 -160.087 -42.0187 77.7349 -163.4727 -45.5373 -158.5709 -39.7784 78.157 -56.5276 65.1863 -172.8481 179.502 -58.7841 63.1815 174.9308 -62.5057 52.7394 56.1721 178.7356 -66.0194 -60.476 62.0874 177.3325 176.6203 -60.827 54.3756 58.1791 -179.2682 -64.0655 -58.5123 64.0404 179.243 -179.9128 58.0612 -58.2325 57.7292 -64.2968 179.4095 -58.6096 179.3644 63.0707 -179.7544 58.4237 -57.8574 57.9297 -63.8922 179.8266 -58.389 179.7891 63.508 175.266 54.7781 -61.614 -62.4 177.1121 60.72 53.024 -67.4639 176.144 -175.3479 61.6027 -54.7405 -52.9622 -176.0115 67.6453 62.43 -60.6194 -176.9626 149.4085 -30.776 -88.8156 90.9999 25.9156 -154.2689 -151.4554 28.7328 -28.0523 152.1359 86.6023 -93.2095 -50.9508 68.6394 -171.5583 61.0387 -179.3711 -59.5688 -172.0413 -52.4511 67.3511 -68.6663 50.9177 171.5197 52.4285 172.0125 -67.3855 179.3572 -61.0588 59.5432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 294 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= 15931 NPrTT= 79113 LenC2= 11494 LenP2D= 34705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.17D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00247 0.00284 0.00333 0.00338 0.00353 0.00368 0.00427 0.00450 0.00556 0.00572 0.00611 0.00727 0.00794 0.00878 0.01895 0.01987 0.02015 0.03513 0.03541 0.03544 0.03557 0.03674 0.03785 0.03960 0.04389 0.04487 0.04531 0.04761 0.04799 0.04815 0.04821 0.05068 0.05116 0.05294 0.05331 0.05360 0.05378 0.05575 0.05630 0.05675 0.05775 0.05811 0.05835 0.06838 0.07238 0.08132 0.08226 0.08241 0.08273 0.09259 0.09439 0.09603 0.09622 0.11602 0.11684 0.12062 0.12128 0.12132 0.12153 0.12887 0.12906 0.13168 0.13194 0.13766 0.13807 0.15597 0.15928 0.15999 0.16000 0.16001 0.16002 0.16013 0.16062 0.16207 0.17826 0.19109 0.20794 0.21486 0.21879 0.21898 0.21959 0.22013 0.22029 0.22231 0.22762 0.23858 0.24705 0.24991 0.25001 0.25005 0.25346 0.26078 0.28680 0.28743 0.29172 0.29205 0.29305 0.29356 0.30484 0.30901 0.30973 0.32071 0.32140 0.32289 0.32340 0.32346 0.32363 0.32375 0.32414 0.32520 0.32538 0.32547 0.32604 0.32649 0.32697 0.32724 0.32770 0.32806 0.32858 0.33024 0.33114 0.33133 0.33183 0.33206 0.33447 0.33509 0.33609 0.33617 0.33812 0.33950 0.33979 0.34112 0.34136 0.34602 0.36722 0.37565 0.49453 0.51658 0.91780 1.00922 RFO step: Lambda=-5.21254032D-07. 1 2 3 0.00188038 0.00000215 0.00000000 0.00000108 0.00000031 0.00000031 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 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 2.64588 2.82853 2.64593 2.82833 2.36778 2.36768 2.80629 2.80981 2.79367 2.91715 2.08953 2.12096 2.91693 2.09299 2.11938 2.91837 2.09462 2.09304 2.91880 2.09547 2.09278 2.91703 2.09444 2.09113 2.91566 2.09094 2.09425 2.08555 2.11732 2.08714 2.87229 2.09741 2.08709 2.87278 2.08731 2.09768 2.89364 2.08201 2.08685 2.89338 2.08684 2.08210 2.08574 2.08439 2.08992 2.08443 2.08576 2.08996 2.03421 2.03452 1.97195 1.95788 1.95643 1.97674 1.88880 1.94098 1.88654 1.90788 1.85823 1.97290 1.87778 1.95222 1.88918 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-0.00063 2.64628 2.82853 2.64633 2.82833 2.36799 2.36789 2.80647 2.80996 2.79381 2.91703 2.08951 2.12097 2.91691 2.09294 2.11938 2.91829 2.09470 2.09302 2.91869 2.09549 2.09277 2.91685 2.09444 2.09110 2.91555 2.09090 2.09426 2.08552 2.11741 2.08712 2.87238 2.09737 2.08713 2.87288 2.08731 2.09765 2.89369 2.08207 2.08683 2.89349 2.08683 2.08212 2.08580 2.08440 2.08991 2.08444 2.08581 2.08999 2.03401 2.03436 1.97196 1.95786 1.95638 1.97657 1.88873 1.94079 1.88676 1.90798 1.85836 1.97278 1.87761 1.95210 1.88931 1.91030 1.85674 1.95516 1.92405 1.88774 1.90848 1.92451 1.86155 1.95768 1.92257 1.88805 1.90414 1.93010 1.85876 1.95589 1.91785 1.92398 1.90815 1.90069 1.85441 1.95359 1.92638 1.91638 1.90283 1.90804 1.85386 1.92388 1.97631 1.91417 1.88120 1.87783 1.88745 1.97027 1.91058 1.95202 1.87147 1.90026 1.85394 1.97174 1.95101 1.91323 1.90049 1.87032 1.85147 2.14915 1.92959 2.20440 2.14953 1.92859 2.20502 1.93293 1.80786 1.89381 1.95627 1.94247 1.92526 1.93229 1.89409 1.80817 1.94247 1.95650 1.92510 1.93588 1.93350 1.91553 1.90187 1.88881 1.88702 1.93314 1.93613 1.91606 1.90159 1.88692 1.88876 -0.04384 3.08788 -1.49678 2.68603 0.64013 0.04497 -3.08654 1.50229 -0.63439 -2.68038 -2.73338 -0.64196 1.39324 1.31781 -2.87396 -0.83875 1.32407 -2.87435 -0.84149 -2.72635 -0.64158 1.39128 -0.99798 1.11088 -3.06241 3.04497 -1.12936 0.98054 3.09435 -1.05940 0.96978 1.00180 3.13124 -1.12277 -1.01437 1.11507 -3.13894 -3.13901 -1.01444 1.01076 1.06616 -3.09246 -1.06726 -0.95073 1.17384 -3.08414 3.13562 1.01048 -1.02762 0.99731 -1.12784 3.11725 -1.04422 3.11382 1.07572 -3.10728 1.05313 -0.98484 1.04084 -1.08194 -3.11991 -0.99796 -3.12074 1.12448 3.03534 0.95223 -1.09760 -1.11715 3.08293 1.03310 0.90207 -1.18104 3.05232 -3.03623 1.09606 -0.95179 -0.89997 -3.05086 1.18448 1.11972 -1.03117 -3.07902 2.67297 -0.47887 -1.50463 1.62671 0.49426 -2.65758 -2.71753 0.43454 -0.53891 2.61316 1.45663 -1.67448 -0.97286 1.14158 -3.05909 1.03662 -3.13213 -1.04961 -3.08116 -0.96672 1.11580 -1.13810 0.97592 3.06258 0.97011 3.08413 -1.11239 3.13549 -1.03368 1.05298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000286 0.000037 0.007020 0.001880 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.694992e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 19 19 19 20 20 20 15 17 16 18 15 16 6 7 12 8 21 22 9 23 24 10 25 26 11 27 28 13 29 30 14 31 32 33 34 35 15 36 37 16 38 39 19 40 41 20 42 43 44 45 46 47 48 49 1.4001 1.4968 1.4002 1.4967 1.253 1.2529 1.485 1.4869 1.4783 1.5437 1.1057 1.1224 1.5436 1.1076 1.1215 1.5443 1.1084 1.1076 1.5446 1.1089 1.1074 1.5436 1.1083 1.1066 1.5429 1.1065 1.1082 1.1036 1.1204 1.1045 1.5199 1.1099 1.1044 1.5202 1.1046 1.11 1.5312 1.1018 1.1043 1.5311 1.1043 1.1018 1.1037 1.103 1.1059 1.103 1.1037 1.106 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-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 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 15 16 6 6 7 5 5 5 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 13 13 29 9 9 9 14 14 31 5 5 5 33 33 34 10 10 10 15 15 36 11 11 11 16 16 38 1 1 3 2 2 4 1 1 1 19 19 40 2 2 2 20 20 42 17 17 17 44 44 45 18 18 18 47 47 48 1 2 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 18 7 12 12 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 33 34 35 34 35 35 15 36 37 36 37 37 16 38 39 38 39 39 3 13 13 4 14 14 19 40 41 40 41 41 20 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 116.5514 116.5696 112.9844 112.178 112.0951 113.2589 108.2205 111.2097 108.0906 109.3133 106.4686 113.0389 107.5887 111.8541 108.2418 109.4371 106.3822 112.0164 110.2398 108.1722 109.347 110.2658 106.6538 112.1524 110.1676 108.1838 109.0959 110.5851 106.4999 112.0736 109.878 110.2379 109.3257 108.8986 106.2506 111.9405 110.3718 109.7966 109.0252 109.3187 106.218 110.2357 113.24 109.6724 107.7834 107.5855 108.1398 112.8813 109.4534 111.8386 107.2435 108.8895 106.2198 112.972 111.7743 109.616 108.9028 107.1727 106.073 123.1335 110.5587 126.3051 123.1554 110.4999 126.3421 110.7539 103.5578 108.5049 112.0905 111.2982 110.3225 110.7105 108.5159 103.5844 111.2984 112.1068 110.313 110.9169 110.7702 109.7781 108.9639 108.2178 108.1122 110.7578 110.933 109.7946 108.9496 108.1095 108.2141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 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 17 17 15 15 15 18 18 16 16 16 7 7 7 12 12 12 6 6 6 12 12 12 6 6 6 7 7 7 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 36 36 37 37 11 11 38 38 39 39 1 1 1 40 40 40 41 41 41 2 2 2 42 42 42 43 43 1 1 1 1 1 2 2 2 2 2 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 15 15 17 17 17 16 16 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 3 13 19 40 41 4 14 20 42 43 8 21 22 8 21 22 9 23 24 9 23 24 33 34 35 33 34 35 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 36 37 15 36 37 15 36 37 16 38 39 16 38 39 16 38 39 1 3 1 3 1 3 2 4 2 4 2 4 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 -2.5403 176.8898 -85.7929 153.8708 36.6482 2.5894 -176.8586 86.0266 -36.3944 -153.6241 -156.5723 -36.7497 79.8583 75.5389 -164.6384 -48.0304 75.8276 -164.7229 -48.2405 -156.2403 -36.7909 79.6916 -57.2025 63.6317 -175.4807 174.4384 -64.7274 56.1602 177.3317 -60.6657 55.5987 57.4348 179.4374 -64.2982 -58.0644 63.9383 -179.7974 -179.9003 -58.1765 57.8708 61.0271 -177.249 -61.2018 -54.5181 67.2058 -176.747 179.7171 57.9573 -58.8152 57.2053 -64.5544 178.6731 -59.7585 178.4818 61.7093 -178.0748 60.2929 -56.4703 59.5903 -62.0421 -178.8053 -57.2225 -178.8549 64.3819 173.9016 54.5416 -62.8896 -64.0229 176.6172 59.1859 51.6675 -67.6924 174.8763 -173.9531 62.8014 -54.5125 -51.5497 -174.7953 67.8908 64.1681 -59.0775 -176.3914 152.9756 -27.6166 -86.3947 93.0131 28.1448 -152.4474 -155.5399 25.0338 -30.7181 149.8556 83.62 -95.8063 -55.7336 65.4001 -175.2783 59.3763 -179.49 -60.1684 -176.532 -55.3983 63.9233 -65.1862 55.932 175.4928 55.5968 176.715 -63.7242 179.6883 -59.1935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.16479999999984 AuxInfo=1/0/N:19,20,12,17,18,10,11,8,9,13,14,6,7,15,16,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)/CRV:14.3,15.3,17.1,18.1/rA:49OOO1O1NCCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s5;s10;s11;s1s3s13;s2s4s14;s1;s2;s17;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.694056 0.000000 2.263015 11.196407 0.000000 12.579938 2.262985 11.017188 0.000000 7.288478 7.283583 6.694237 6.713572 0.000000 6.114538 7.823884 5.332246 7.197077 1.500533 0.000000 8.533150 6.123331 7.652084 5.325054 1.501156 2.479984 0.000000 4.822913 8.764200 4.412930 8.431047 2.469836 1.539181 3.775291 0.000000 8.704153 4.828336 7.597264 4.408650 2.472627 3.112969 1.539152 4.184146 0.000000 3.625997 9.501847 2.933614 9.148753 3.834908 2.529530 4.954104 1.531594 5.203506 0.000000 10.124381 3.635070 8.859048 2.925843 3.837816 4.491873 2.529121 5.677324 1.531348 6.610190 0.000000 7.691015 8.461719 7.445834 7.752350 1.493413 2.466538 2.457891 3.133846 3.770304 4.514074 4.947346 0.000000 2.335276 10.592565 2.458253 10.454071 4.995000 3.892984 6.246615 2.526867 6.423393 1.532487 7.880149 5.524699 0.000000 10.581263 2.335207 9.174425 2.458267 4.998455 5.489796 3.892635 6.474726 2.526681 7.258882 1.532381 6.246647 8.415172 0.000000 1.378184 11.406128 1.207920 11.258282 6.287865 5.029236 7.423873 3.857768 7.503066 2.501115 8.878470 6.879264 1.502995 9.301410 0.000000 11.982853 1.378042 10.474834 1.208011 6.295531 6.805700 5.029212 7.893485 3.857746 8.638953 2.501265 7.442721 9.845800 1.502983 10.677611 0.000000 1.461956 13.740233 2.723737 13.632688 8.646027 7.398953 9.829809 6.191413 9.941245 4.879093 11.310460 9.084844 3.718136 11.690562 2.438605 13.051825 0.000000 14.086022 1.461963 12.517266 2.723607 8.643744 9.186983 7.407071 10.182815 6.196065 10.892132 4.886638 9.771233 12.009487 3.718065 12.781616 2.438456 15.098353 0.000000 2.437242 13.751347 3.157540 13.866091 9.289504 8.091584 10.417898 6.851266 10.318161 5.582772 11.651266 9.889309 4.366356 11.842611 3.108475 13.196374 1.514647 15.089950 0.000000 14.252564 2.437156 12.510101 3.157933 9.305292 9.633538 8.084088 10.639272 6.845986 11.160550 5.577665 10.516244 12.297407 4.366586 12.912947 3.108687 15.155524 1.514650 15.104794 0.000000 6.334057 7.085011 5.171895 6.488369 2.139146 1.113161 2.552109 2.176445 2.685572 2.737389 3.962448 3.399322 4.167036 4.778678 5.104083 6.078225 7.517452 8.432980 8.075321 8.762643 0.000000 6.230535 8.501063 5.462548 7.612690 2.188942 1.110317 2.955874 2.189667 3.857689 2.789414 5.062457 2.640460 4.209983 6.179643 5.200800 7.380039 7.449580 9.802862 8.307009 10.182208 1.780112 0.000000 9.408465 6.208124 8.668263 5.403390 2.134926 3.415736 1.112300 4.591741 2.175330 5.892668 2.752219 2.538856 7.107758 4.175484 8.362838 5.159175 10.747503 7.423368 11.352845 8.263369 3.639547 3.820060 0.000000 8.751930 6.379806 7.731048 5.212715 2.190741 2.679188 1.110422 4.175215 2.190685 5.137136 2.774415 2.907588 6.557766 4.201210 7.608899 5.146054 9.980775 7.565609 10.651476 8.101314 2.639196 2.765396 1.779701 0.000000 4.885154 9.576183 4.949979 9.200072 2.738173 2.182973 4.201934 1.106955 4.873115 2.180814 6.365414 2.845680 2.763844 7.282222 4.183414 8.690729 6.310171 10.995107 7.101786 11.535770 3.097875 2.544209 4.830474 4.624975 0.000000 5.089920 8.319998 4.711129 8.266781 2.645094 2.172383 3.879861 1.109121 3.972944 2.185184 5.495096 3.501162 2.775057 6.112891 4.143499 7.590267 6.466138 9.768816 6.909016 10.290037 2.541408 3.099160 4.628890 4.512975 1.762883 0.000000 7.981475 5.076099 6.692940 4.710753 2.727242 2.798503 2.183145 3.782227 1.107834 4.533241 2.181482 4.178839 5.778042 2.765908 6.717094 4.136608 9.143700 6.453206 9.472175 6.888864 2.032495 3.568203 3.097293 2.558170 4.658982 3.604486 0.000000 8.677831 4.903444 7.741835 4.949862 2.661930 3.487320 2.172887 4.217073 1.109112 5.354524 2.185298 3.905375 6.377720 2.773554 7.543574 4.191507 9.957039 6.326968 10.241929 7.115934 3.211435 4.408499 2.527600 3.100626 4.838826 3.736549 1.763129 0.000000 3.774881 10.064868 3.096039 9.479529 4.170289 2.765633 5.223446 2.180234 5.685910 1.108223 7.015729 4.640202 2.174235 7.792585 2.771653 9.097556 4.909204 11.414408 5.843750 11.629710 3.058937 2.563713 6.157097 5.194999 2.554710 3.104964 5.040479 6.002757 0.000000 4.019413 8.888524 2.682327 8.590926 4.120430 2.769664 4.981730 2.183481 4.948419 1.110756 6.250285 5.078329 2.171891 6.724091 2.693367 8.065277 5.091769 10.249427 5.589667 10.406427 2.508750 3.129578 6.013189 5.111774 3.104313 2.553846 4.097942 5.164403 1.766783 0.000000 10.323774 4.023031 8.938719 2.679686 4.169854 4.619099 2.771783 5.965187 2.184047 6.762296 1.110550 5.201493 8.142974 2.172524 9.046878 2.694135 11.455663 5.094342 11.872360 5.573193 4.029919 4.969558 3.091016 2.553023 6.668527 5.971203 2.556413 3.108695 7.009769 6.365591 0.000000 10.870247 3.795619 9.748005 3.077020 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5.260003 10.888691 7.593273 11.546879 8.489614 3.622375 3.780978 0.000000 8.874730 6.469914 7.741331 5.205131 2.170288 2.688582 1.121526 4.206371 2.189201 5.159243 2.766696 2.916041 6.606302 4.221064 7.681186 5.195006 10.094228 7.642666 10.837134 8.255057 2.668392 2.726622 1.784713 0.000000 4.994094 9.844808 4.972507 9.313875 2.805486 2.189856 4.252759 1.108425 5.009975 2.178936 6.495625 2.879039 2.779869 7.468307 4.228313 8.880349 6.442887 11.261312 7.250207 11.785929 3.086677 2.553036 4.867373 4.654401 0.000000 5.184360 8.644754 4.727129 8.451353 2.733998 2.162451 3.955553 1.107587 4.148889 2.190127 5.680030 3.534893 2.814089 6.354732 4.194426 7.836668 6.560831 10.101855 7.034732 10.582359 2.497339 3.093166 4.699485 4.573250 1.777366 0.000000 8.234599 5.153804 6.840728 4.713786 2.782556 2.878502 2.189169 3.923344 1.108877 4.692001 2.176218 4.220991 5.976095 2.792387 6.934490 4.172686 9.369694 6.530570 9.774321 6.991713 2.103955 3.610755 3.088990 2.575813 4.795590 3.759899 0.000000 9.024691 5.021678 7.976388 4.983247 2.748481 3.577116 2.162401 4.422513 1.107449 5.576853 2.194301 3.945568 6.668142 2.796212 7.846348 4.246746 10.285386 6.469895 10.633179 7.269695 3.270139 4.463804 2.479177 3.092870 5.044566 3.994481 1.775839 0.000000 3.899514 10.251904 3.121191 9.496995 4.194311 2.793036 5.232948 2.185711 5.783965 1.108328 7.078690 4.651757 2.177966 7.936695 2.833520 9.213397 5.044909 11.567306 6.044829 11.778655 3.088957 2.558207 6.149978 5.176947 2.545622 3.105373 5.164855 6.174300 0.000000 4.087629 9.149224 2.670624 8.703121 4.177456 2.804709 5.035438 2.189017 5.098967 1.106580 6.385340 5.106817 2.171133 6.943555 2.730141 8.259135 5.144548 10.487052 5.733368 10.619612 2.545530 3.131689 6.056227 5.150313 3.099489 2.544528 4.265282 5.385631 1.771816 0.000000 10.467523 4.091443 8.955796 2.671875 4.204314 4.642043 2.821177 6.036296 2.190851 6.811381 1.106478 5.245996 8.238480 2.172065 9.147928 2.732565 11.562568 5.148130 12.079246 5.715499 4.057452 4.924253 3.173288 2.563714 6.743615 6.091282 2.531876 3.111173 7.000542 6.425426 0.000000 11.111210 3.925804 9.861378 3.100928 4.175825 5.102494 2.782799 6.376889 2.184790 7.454736 1.108228 5.016087 8.763520 2.177165 9.867984 2.835724 12.328419 5.068914 12.800169 6.052431 4.767858 5.571909 2.557308 3.056706 6.925682 6.248998 3.095266 2.561262 7.776849 7.226010 1.771276 0.000000 7.144259 9.475400 7.097289 8.781987 2.128883 2.698185 3.415169 2.817035 4.604329 4.190598 5.918904 1.103624 4.975790 7.142580 6.412849 8.450676 8.596356 10.838932 9.435387 11.594224 3.749423 2.922641 3.550653 3.905398 2.195972 3.205110 4.881636 4.610273 4.340682 4.940465 6.220575 6.004249 0.000000 8.127335 9.031748 7.722811 7.933886 2.179006 2.801588 2.809979 3.682599 4.310213 4.847822 5.312645 1.120438 5.978880 6.740623 7.256278 7.848303 9.487852 10.270621 10.438001 11.000571 3.707472 2.528633 2.866645 2.833198 3.383599 4.303416 4.693351 4.683977 4.699330 5.426025 5.348756 5.323215 1.796857 0.000000 8.784265 8.482482 8.491301 7.746669 2.122425 3.411118 2.681281 4.085306 3.949154 5.545707 4.980372 1.104467 6.508440 6.291547 7.936667 7.466038 10.223988 9.775857 10.992064 10.691226 4.213687 3.704840 2.271178 3.297140 3.791329 4.259282 4.606548 3.920270 5.730845 6.073724 5.365537 4.776387 1.781677 1.801605 0.000000 2.854140 10.654481 2.994684 10.568167 5.176923 4.208921 6.404209 2.761130 6.514428 2.180786 7.987491 5.765075 1.109899 8.477838 2.131263 9.932651 4.193256 12.090054 4.545130 12.366099 4.391589 4.750224 7.215511 6.847332 3.055026 2.555532 5.887827 6.394243 3.094031 2.553442 8.298153 8.678723 5.158932 6.350908 6.583745 0.000000 2.451075 11.680671 3.292960 11.293105 5.302746 4.287225 6.659752 2.861344 7.150809 2.207021 8.632273 5.493991 1.104439 9.379590 2.148711 10.805034 3.935343 13.099611 4.809996 13.419855 4.789434 4.463297 7.405872 6.951317 2.629866 3.223232 6.638231 7.170119 2.536650 3.103947 8.819920 9.235163 4.727976 5.855988 6.404493 1.771005 0.000000 11.073161 2.462703 9.693267 3.286601 5.276761 5.915583 4.274748 6.830212 2.856749 7.732984 2.205666 6.461158 8.836633 1.104558 9.808405 2.149202 12.187356 3.944044 12.358017 4.828298 5.287960 6.682913 4.418226 4.801174 7.588071 6.359648 3.204191 2.645656 8.324184 7.261387 3.104023 2.534240 7.222616 7.045793 6.328487 8.496853 9.501204 0.000000 10.284368 2.829017 8.636763 3.011689 5.189361 5.402645 4.217327 6.375703 2.760444 6.977761 2.182358 6.543471 8.171376 1.110042 8.942867 2.130662 11.273109 4.173685 11.467538 4.528180 4.533232 6.048924 4.738328 4.442781 7.288926 6.056992 2.533144 3.066490 7.478934 6.328215 2.558421 3.094864 7.292809 6.981448 6.696645 7.955991 8.954979 1.769510 0.000000 2.056074 15.017657 3.754988 14.673704 9.427895 8.183548 10.648171 6.927042 10.959628 5.667941 12.333787 9.708829 4.434787 12.876121 3.285339 14.213832 1.101754 16.359931 2.197156 16.378289 8.386423 8.154784 11.516805 10.759710 6.898478 7.231690 10.211371 11.066529 5.631307 5.984971 12.376901 13.102456 8.979622 9.902466 10.674920 4.884694 4.314437 13.078063 12.211993 0.000000 2.123471 13.884936 2.440649 13.480236 8.844716 7.471836 9.899405 6.414602 10.089337 4.956383 11.353620 9.334770 4.052362 11.821005 2.584023 13.073626 1.104314 15.161187 2.189208 15.059747 7.474042 7.407898 10.863132 9.905197 6.645490 6.772392 9.234965 10.314088 4.863190 4.991038 11.301405 12.209506 8.779322 9.477981 10.358209 4.611191 4.331162 12.121736 11.074886 1.810660 0.000000 14.839373 2.123518 13.144219 2.439020 8.854137 9.441833 7.487663 10.649476 6.421673 11.395585 4.967684 9.862754 12.679463 4.052049 13.487671 2.583137 15.826962 1.104307 16.046016 2.189084 8.737859 9.882322 7.436276 7.490129 11.419599 10.399663 6.752115 6.671565 11.754047 10.813417 5.004196 4.884576 10.827365 10.104961 9.656924 12.499585 13.387392 4.330339 4.600986 16.756818 15.565302 0.000000 15.064948 2.056379 13.418137 3.754443 9.427867 10.021018 8.198719 11.049982 6.934775 11.799809 5.683543 10.519772 12.945508 4.434116 13.744473 3.284981 16.034700 1.101800 16.090335 2.197271 9.284165 10.625194 8.173227 8.408220 11.851716 10.627531 7.202541 6.931090 12.306326 11.174989 5.995702 5.668633 11.391973 10.931715 10.282736 12.616751 13.695422 4.322505 4.857785 16.998369 15.851156 1.810586 0.000000 2.725332 14.447155 4.040806 14.502960 9.619054 8.497242 10.804832 7.122900 10.810961 6.025386 12.194649 10.123051 4.626126 12.476882 3.632606 13.853142 2.183965 15.811741 1.103727 15.823803 8.544894 8.794620 11.671161 11.120849 7.268578 7.036130 10.026203 10.715801 6.436446 6.119008 12.414614 12.995319 9.410175 10.571246 10.979281 4.485784 4.805733 12.507616 11.755901 2.550825 3.106669 16.352756 16.323247 0.000000 2.799481 13.322574 2.899508 13.344516 9.095402 7.858824 10.115622 6.672360 9.980983 5.404580 11.254658 9.806908 4.305818 11.440674 3.052920 12.734588 2.181570 14.623219 1.103009 14.507884 7.699000 8.144123 11.074600 10.339760 7.070652 6.617566 9.083467 9.993870 5.808365 5.198893 11.391079 12.146607 9.259877 10.211501 10.715660 4.243306 4.855925 11.562970 10.625847 3.109949 2.513124 15.182930 15.182219 1.796134 0.000000 3.446587 15.074463 4.163870 15.014881 10.547820 9.281617 11.633680 8.057732 11.616299 6.743104 12.908639 11.119732 5.550236 13.161727 4.210253 14.449895 2.171148 16.366456 1.105937 16.225447 9.217166 9.442121 12.579209 11.805095 8.305567 8.112137 10.736578 11.658291 6.961980 6.680854 12.999071 13.786246 10.491688 11.445434 12.056635 5.641939 5.843909 13.310211 12.354378 2.539637 2.553555 16.906026 16.946144 1.790122 1.788346 0.000000 14.040395 2.796583 12.099115 2.905548 9.092587 9.289007 7.846351 10.420955 6.654379 10.840516 5.387687 10.304797 12.102647 4.303680 12.653298 3.053275 14.838905 2.181310 14.984707 1.103033 8.383612 9.673355 8.142051 7.698938 11.343310 10.225773 6.571209 7.080779 11.162077 10.071796 5.168888 5.799255 11.200366 10.502504 10.364582 11.976896 12.946174 4.871102 4.233879 15.828784 14.458538 2.514022 3.109943 15.414886 14.054631 15.737832 0.000000 14.224833 2.726084 12.339703 4.048369 9.612784 9.831594 8.490843 10.782999 7.112091 11.213324 6.019821 10.899273 12.329668 4.628787 12.872370 3.637122 15.004781 2.184053 14.976812 1.103736 8.903209 10.385205 8.789697 8.556605 11.733464 10.411670 6.987726 7.290398 11.690554 10.405454 6.097123 6.448073 11.709592 11.263905 10.918817 12.048911 13.214658 4.834075 4.464236 16.029293 14.709083 3.106778 2.550083 15.329872 13.998136 15.724850 1.796002 0.000000 15.625837 3.446214 13.718874 4.165937 10.546917 10.862735 9.279323 11.962790 8.049152 12.453458 6.738132 11.725100 13.669894 5.549768 14.251859 4.210665 16.432399 2.171255 16.500091 1.105961 9.986923 11.307882 9.450672 9.223171 12.865649 11.682072 8.070106 8.325977 12.833440 11.692413 6.664436 6.970532 12.627793 11.977783 11.673635 13.465885 14.511817 5.860166 5.625666 17.435923 16.089933 2.552380 2.541299 16.885829 15.544371 17.253152 1.788354 1.790106 0.000000 0.4606245 0.0660862 0.0591494 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= 234 234 234 234 234 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 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= 15931 NPrTT= 79113 LenC2= 11319 LenP2D= 34180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.24D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 235 235 235 235 235 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -942.887300532457 -943.065726630910 -0.178426098454 -943.209184809301 -0.143458178391 -942.261390237209 0.947794572092 -943.312366684598 -1.050976447389 -943.395061583453 -0.082694898855 -943.405858174559 -0.010796591106 -943.406055398353 -0.000197223794 -943.406075994668 -0.000020596315 -943.406056569165 0.000019425503 -943.406056451148 0.000000118017 -943.406056798071 -0.000000346923 -943.406056867873 -0.000000069802 -943.406056893921 -0.000000026048 -943.406056894670 -0.000000000749 -943.406056894689 -0.000000000018 -943.406056894715 -0.000000000026 -943.406056895 17 9.395195598568e+02 -5.159893452399e+03 1.798008027006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072462. IVT= 221436 IEndB= 221436 NGot= 939524096 MDV= 381138495 LenX= 381138495 LenY= 381071490 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.91738267e-01 -1.48663093e-01 -5.14143549e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 7 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 1 0.007213152 -0.017624215 -0.009982397 0.007272765 0.004721298 -0.019684466 -0.025409050 0.053117065 0.037278095 -0.022937961 -0.021543107 0.061980493 -0.005265175 -0.009191600 0.018981153 -0.004487421 0.000511070 -0.015887416 0.005942314 0.001737341 -0.015008602 -0.001699406 0.002701117 0.003466459 -0.002092090 -0.004269345 0.000941408 -0.002136653 0.002179284 -0.000845664 0.001337864 0.002148079 0.004805577 0.002412532 0.006544699 -0.014606456 -0.005744362 -0.006148936 -0.001974069 0.007992871 -0.003517340 -0.002436093 0.018413788 -0.045047517 -0.032147073 0.021835476 0.017453130 -0.050879710 0.008330934 -0.004685084 0.003279695 -0.005878579 -0.001229587 -0.008081568 -0.001917506 0.010130500 -0.003181661 -0.001084784 0.005655318 0.008993195 0.002286265 -0.004292864 -0.002131420 0.000501832 -0.003757186 0.003791753 0.002583215 0.002327784 -0.000637205 0.001223720 0.000584017 0.004843231 0.001540214 -0.000454219 0.001516356 -0.001623780 0.001046351 0.002549064 -0.001624661 0.000746175 0.001739447 -0.000296423 -0.002670558 0.001486405 0.000818221 -0.000859192 -0.000208412 0.000772857 -0.001902947 -0.001369119 0.000445316 0.000748878 -0.001977338 0.000534452 0.000267705 -0.001216981 0.001305820 -0.000974509 0.000287370 -0.001168102 -0.001493074 0.010771260 -0.001780056 -0.001148128 -0.000294292 -0.001058703 0.001065982 0.002686198 -0.000172119 0.005631968 0.001936073 -0.003089201 0.000587098 0.005134192 -0.001107097 -0.002029233 0.001878140 0.002688524 0.006451537 0.002724508 0.002388691 0.002188104 0.000235848 -0.002827499 0.001551609 0.000532533 -0.006116096 0.001167093 0.004208442 0.001863728 -0.003585329 -0.003793590 -0.001504320 0.000446556 0.001936421 0.005434592 0.002610241 0.001882055 -0.000089516 -0.002022655 0.001459888 0.002096504 0.002579028 -0.004417880 -0.006125084 0.001547597 -0.000563851 0.061980493 0.011657460 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -943.422438351356 -943.422476701674 -0.000038350318 -943.422475446046 0.000001255628 -943.422477036414 -0.000001590369 -943.422477069296 -0.000000032881 -943.422477090402 -0.000000021106 -943.422477091397 -0.000000000995 -943.422477091432 -0.000000000035 -943.422477091 8 9.387314002544e+02 -5.114667235163e+03 1.775885748913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072462. IVT= 221436 IEndB= 221436 NGot= 939524096 MDV= 381138495 LenX= 381138495 LenY= 381071490 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 -18.800148 -18.799310 -18.756096 -18.755527 -13.982692 -10.024035 -10.023381 -9.953682 -9.953008 -9.913215 -9.912300 -9.910121 -9.909551 -9.905641 -9.894900 -9.894129 -9.893177 -9.892500 -9.888721 -9.888267 -1.000606 -0.999910 -0.924174 -0.923540 -0.829679 -0.731734 -0.728011 -0.701342 -0.697744 -0.670991 -0.660434 -0.616119 -0.605131 -0.581570 -0.567916 -0.536336 -0.522752 -0.505713 -0.490304 -0.488670 -0.446515 -0.445527 -0.435718 -0.433194 -0.423078 -0.416811 -0.410663 -0.405288 -0.403433 -0.391766 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15.959724 15.959719 15.958530 15.958236 15.955874 15.955861 15.957474 15.958202 15.958204 15.956932 15.956930 15.957474 15.957470 2.485675 2.485707 2.814525 2.814357 1.724514 1.400274 1.431845 1.498151 1.501432 1.481067 1.485135 1.494078 1.566248 1.563669 1.535785 1.484807 1.296893 1.280916 1.681144 1.695941 1.287609 1.295989 1.009404 1.052872 1.334988 1.350312 1.351023 1.454511 1.337001 1.465392 1.450414 1.595467 1.414360 1.182327 1.144035 1.230057 1.226554 1.341510 1.289147 1.307573 1.258337 1.329542 1.387049 1.368782 1.376974 1.263192 1.266009 1.331817 1.590782 1.554857 1.695292 1.412462 1.483355 1.153789 2.336248 2.335381 2.410402 2.411127 1.676717 2.266495 2.264056 2.171652 2.173572 1.143932 1.071010 1.090329 1.200420 1.216146 1.148871 1.078397 1.259103 1.197429 1.187007 1.157050 1.119659 1.260096 1.560970 1.637592 1.299397 1.089286 1.216003 1.042475 1.136458 1.138848 1.151738 1.125093 1.168922 1.226166 1.064653 1.240763 1.213718 1.263905 1.339487 1.287332 1.300590 1.560167 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2.739121 2.730591 3.029850 2.859454 3.257063 2.865499 3.569530 5.031928 5.029529 5.299477 5.306456 57.406302 57.406197 57.406625 57.406629 57.404238 57.414596 57.397440 57.403012 57.381597 57.381590 57.404825 57.385851 57.385006 57.374555 57.376954 80.071496 105.849907 105.849855 105.841717 105.841666 9.387314002544D+02 PT3079.500S Mon Mar 5 22:09:30 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N 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 H -0.257617 -0.257101 -0.211655 -0.211672 -0.091788 -0.365720 -0.388517 -0.386605 -0.357063 -0.377906 -0.376006 -0.647098 -0.521005 -0.522210 0.237032 0.237100 -0.261696 -0.261986 -0.686682 -0.686687 0.205892 0.193358 0.206129 0.193053 0.196777 0.217410 0.192817 0.214392 0.205321 0.223246 0.222119 0.204828 0.222145 0.197746 0.230369 0.238166 0.247581 0.248987 0.237410 0.218452 0.224187 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1.66622 1.72438 1.72616 22.39891 22.41216 22.48756 22.48833 22.51966 22.54604 22.57626 22.60953 22.61341 22.61456 22.61881 22.66610 22.66703 22.67741 22.68795 31.55479 41.50901 41.51043 41.54786 41.54829 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 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0.12944 1.17444 0.81421 0.75068 0.60468 0.70679 0.91180 0.95496 0.08739 0.09239 0.16550 1.17423 0.81441 0.72804 0.67363 0.93282 0.89141 0.89333 0.22985 0.16187 0.16533 1.17423 0.81441 0.72807 0.67355 0.92651 0.86970 0.92135 0.21939 0.12835 0.20913 0.51808 0.27469 0.51115 0.30961 0.51604 0.28061 0.51198 0.30503 0.51560 0.28937 0.51164 0.27785 0.51531 0.29375 0.51227 0.27772 0.51288 0.28378 0.51110 0.26454 0.51089 0.26409 0.51301 0.28484 0.51512 0.26128 0.50907 0.30401 0.51398 0.26025 0.50585 0.25591 0.50874 0.24541 0.50851 0.24326 0.50582 0.25698 0.51621 0.26138 0.51018 0.25608 0.51019 0.25621 0.51618 0.26144 0.50871 0.26453 0.50852 0.24292 0.50717 0.27606 0.50853 0.24303 0.50872 0.26439 0.50716 0.27624 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N 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 H -0.267843 -0.267426 -0.245581 -0.245453 -0.085676 -0.354207 -0.371500 -0.386501 -0.358721 -0.364649 -0.364674 -0.637014 -0.511417 -0.512085 0.246235 0.245630 -0.262809 -0.262852 -0.664919 -0.664690 0.207230 0.179243 0.203354 0.182990 0.195021 0.210502 0.190936 0.210012 0.203337 0.224360 0.225023 0.202150 0.223603 0.186919 0.225762 0.238241 0.245854 0.248239 0.237208 0.222408 0.233747 0.233608 0.222381 0.226762 0.248557 0.216769 0.248443 0.226891 0.216603 0.00000 3.84040692e-01 -6.47916438e-02 -5.94820780e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9761 -0.1647 -1.5119 1.8071 -98.3967 -118.4380 -128.8466 -6.2771 6.0680 -3.5334 16.8304 -3.2109 -13.6195 -6.2771 6.0680 -3.5334 63.6664 -9.2761 23.0252 -27.7937 127.2335 -54.6749 18.6197 -0.3320 5.4646 -15.6937 -15771.3979 -2786.1809 -412.0378 35.8124 433.8458 37.7872 64.4395 -27.6641 62.7789 -3335.7837 -3420.2604 -564.9184 -24.2892 -38.7805 39.0787 0 -943.4224771 5.161E-9 5.935E-5 12.5129812,-2.3871983,-10.125783,-4.6668747,4.5114345,-2.6269658 C01 [X(C15H29N1O4)] 0.3840407 -0.0647916 -0.5948208 @ 0.000199879 -0.000043726 -0.000085247 -0.000094489 0.000138046 -0.000165525 -0.000092184 0.000208936 0.000175496 -0.000088045 -0.000066948 0.000259926 0.000011526 0.000022301 -0.000033918 0.000098984 0.000093224 0.000004016 -0.000088013 0.000044374 -0.000007492 -0.000001970 -0.000009908 0.000001352 -0.000035911 0.000001435 -0.000004564 0.000015421 0.000009424 -0.000002345 0.000000495 0.000010052 0.000023162 0.000021609 -0.000087597 -0.000063592 -0.000126497 -0.000062425 0.000030679 0.000103092 -0.000034858 -0.000016721 -0.000098105 -0.000145056 -0.000163382 0.000167578 -0.000067938 -0.000139926 -0.000015998 -0.000037961 0.000029800 0.000050835 -0.000049164 -0.000010789 -0.000080852 0.000055281 -0.000069692 0.000039164 0.000076381 0.000078816 -0.000012201 -0.000012854 -0.000006070 -0.000016449 -0.000018529 0.000006700 0.000025954 -0.000002225 0.000001143 0.000012964 -0.000020742 0.000017448 0.000015512 -0.000012726 0.000000903 -0.000024335 0.000009063 0.000018770 0.000002581 -0.000003807 0.000006115 -0.000001499 -0.000010693 0.000008773 -0.000005728 0.000009192 0.000001203 0.000009529 -0.000010017 -0.000010319 -0.000000393 0.000008953 -0.000016875 0.000000281 0.000004137 0.000005517 -0.000014115 0.000015198 0.000016960 -0.000004624 0.000000388 0.000038165 -0.000000472 0.000014181 0.000019321 0.000043369 0.000025818 0.000008356 0.000019065 -0.000006160 0.000028632 -0.000036616 -0.000007125 0.000008058 -0.000020190 0.000010399 0.000016182 0.000044847 0.000032489 0.000028022 0.000021686 -0.000008199 -0.000007530 -0.000014308 0.000011420 -0.000011277 -0.000042151 0.000003071 0.000012934 0.000013889 -0.000013030 -0.000004849 0.000012441 -0.000002609 0.000001155 0.000020763 -0.000041679 0.000038135 -0.000015186 -0.000009305 -0.000015447 -0.000000320 0.000000101 -0.000019229 -0.000020815 -0.000018584 -0.000030951 258.16479999999984 AuxInfo=1/0/N:19,20,12,17,18,10,11,8,9,13,14,6,7,15,16,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)/CRV:14.3,15.3,17.1,18.1/rA:49OOO1O1NCCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s5;s10;s11;s1s3s13;s2s4s14;s1;s2;s17;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000264846 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C15H29NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.16479999999984 0 1 AuxInfo=1/0/N:19,20,12,17,18,10,11,8,9,13,14,6,7,15,16,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)/CRV:14.3,15.3,17.1,18.1/rA:49OOO1O1NCCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s5;s10;s11;s1s3s13;s2s4s14;s1;s2;s17;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23127.inp" -scrdir="/scratch/" chk=000264846-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264846 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 14 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 1 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 2 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 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| 0.000267 0.000076 0.084007 0.024681 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.794395e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1456.6276152999 258 596 258 79 79 IExCor= 1009 DFT=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 0 258.16479999999984 AuxInfo=1/0/N:19,20,12,17,18,10,11,8,9,13,14,6,7,15,16,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)/CRV:14.3,15.3,17.1,18.1/rA:49OOO1O1NCCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s5;s10;s11;s1s3s13;s2s4s14;s1;s2;s17;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.077236 0.000000 2.334131 11.447063 0.000000 12.780254 2.334348 11.089399 0.000000 7.460601 7.458448 6.756820 6.767549 0.000000 6.248471 7.982826 5.368140 7.238597 1.485025 0.000000 8.685406 6.256304 7.693678 5.370928 1.486886 2.478012 0.000000 4.937759 9.024184 4.439331 8.545509 2.529579 1.543690 3.821579 0.000000 8.956641 4.940426 7.737449 4.436691 2.527819 3.173205 1.543574 4.321813 0.000000 3.726194 9.759524 2.947614 9.244082 3.892627 2.560336 4.999432 1.544335 5.347617 0.000000 10.360116 3.735767 8.973411 2.940408 3.894375 4.543788 2.562476 5.806686 1.544564 6.734098 0.000000 7.834827 8.617823 7.486784 7.797026 1.478347 2.459322 2.459670 3.154744 3.802952 4.541699 4.989903 0.000000 2.401105 10.936431 2.476974 10.615927 5.090015 3.936434 6.326768 2.561144 6.617905 1.543626 8.063373 5.574705 0.000000 10.906473 2.400494 9.388096 2.477568 5.086117 5.587374 3.935545 6.664113 2.558728 7.463023 1.542901 6.306962 8.689532 0.000000 1.400142 11.750192 1.252977 11.421177 6.403635 5.111182 7.525336 3.919912 7.712872 2.552951 9.071453 6.958720 1.519948 9.591236 0.000000 12.278959 1.400166 10.646224 1.252924 6.406566 6.909881 5.115181 8.080572 3.919442 8.821824 2.553904 7.538557 10.099528 1.520212 10.936485 0.000000 1.496793 14.071411 2.769767 13.783442 8.819903 7.536085 9.974605 6.313193 10.172047 4.979397 11.515320 9.249472 3.794587 11.980174 2.464623 13.301415 0.000000 14.449157 1.496690 12.734148 2.770559 8.821840 9.335922 7.545817 10.437066 6.315825 11.128968 4.987741 9.935911 12.340295 3.794267 13.102942 2.464796 15.399650 0.000000 2.491876 14.197957 3.358132 14.145231 9.506792 8.276272 10.621536 7.010018 10.621829 5.747359 11.949570 10.072972 4.498336 12.236126 3.234112 13.560410 1.531249 15.522231 0.000000 14.551119 2.491027 12.674307 3.362814 9.504498 9.802924 8.272479 10.876862 7.000407 11.374678 5.741493 10.714827 12.579838 4.498333 13.181229 3.235740 15.379432 1.531112 15.453617 0.000000 6.449441 7.229575 5.197954 6.539576 2.110636 1.105729 2.547075 2.160017 2.731755 2.759634 4.012182 3.384748 4.198397 4.875231 5.178931 6.180680 7.625722 8.567154 8.246845 8.920906 0.000000 6.351539 8.590235 5.466043 7.568661 2.161249 1.122366 2.928029 2.188317 3.875007 2.790437 5.050978 2.655438 4.225907 6.218204 5.256592 7.414706 7.577640 9.866226 8.486202 10.280739 1.784932 0.000000 9.551694 6.357004 8.703198 5.478571 2.105423 3.396388 1.107564 4.624111 2.163245 5.924947 2.794512 2.515526 7.177827 4.209259 8.453587 5.260003 10.888691 7.593273 11.546878 8.489615 3.622376 3.780978 0.000000 8.874730 6.469914 7.741332 5.205131 2.170288 2.688582 1.121526 4.206371 2.189201 5.159244 2.766696 2.916040 6.606303 4.221064 7.681186 5.195006 10.094228 7.642667 10.837134 8.255057 2.668392 2.726622 1.784713 0.000000 4.994094 9.844808 4.972506 9.313875 2.805486 2.189857 4.252758 1.108425 5.009975 2.178936 6.495625 2.879039 2.779870 7.468307 4.228312 8.880349 6.442887 11.261312 7.250207 11.785929 3.086676 2.553036 4.867373 4.654401 0.000000 5.184359 8.644755 4.727129 8.451353 2.733999 2.162451 3.955553 1.107587 4.148889 2.190127 5.680031 3.534893 2.814089 6.354732 4.194425 7.836668 6.560831 10.101856 7.034731 10.582360 2.497338 3.093166 4.699485 4.573250 1.777367 0.000000 8.234599 5.153804 6.840729 4.713785 2.782556 2.878503 2.189169 3.923345 1.108876 4.692002 2.176217 4.220991 5.976096 2.792386 6.934490 4.172685 9.369694 6.530569 9.774321 6.991713 2.103956 3.610755 3.088990 2.575814 4.795591 3.759899 0.000000 9.024691 5.021679 7.976389 4.983247 2.748480 3.577117 2.162401 4.422513 1.107450 5.576853 2.194302 3.945567 6.668142 2.796212 7.846348 4.246746 10.285386 6.469895 10.633179 7.269696 3.270140 4.463803 2.479178 3.092870 5.044566 3.994481 1.775839 0.000000 3.899513 10.251904 3.121191 9.496995 4.194312 2.793036 5.232948 2.185711 5.783965 1.108328 7.078690 4.651758 2.177965 7.936695 2.833519 9.213398 5.044908 11.567306 6.044828 11.778655 3.088957 2.558208 6.149978 5.176948 2.545622 3.105373 5.164855 6.174300 0.000000 4.087628 9.149225 2.670623 8.703121 4.177457 2.804709 5.035438 2.189017 5.098968 1.106580 6.385341 5.106817 2.171133 6.943556 2.730140 8.259135 5.144547 10.487053 5.733367 10.619613 2.545530 3.131689 6.056227 5.150314 3.099489 2.544528 4.265283 5.385632 1.771815 0.000000 10.467524 4.091443 8.955797 2.671874 4.204315 4.642043 2.821177 6.036297 2.190851 6.811382 1.106478 5.245996 8.238481 2.172065 9.147928 2.732565 11.562568 5.148130 12.079246 5.715499 4.057453 4.924253 3.173289 2.563714 6.743616 6.091282 2.531876 3.111174 7.000543 6.425427 0.000000 11.111210 3.925804 9.861378 3.100928 4.175825 5.102494 2.782800 6.376889 2.184791 7.454736 1.108228 5.016087 8.763521 2.177165 9.867984 2.835723 12.328419 5.068913 12.800169 6.052431 4.767859 5.571909 2.557309 3.056706 6.925683 6.248999 3.095266 2.561263 7.776850 7.226010 1.771275 0.000000 7.144259 9.475400 7.097289 8.781987 2.128883 2.698186 3.415168 2.817035 4.604329 4.190599 5.918904 1.103624 4.975791 7.142580 6.412849 8.450676 8.596356 10.838931 9.435387 11.594224 3.749423 2.922641 3.550652 3.905398 2.195973 3.205110 4.881637 4.610272 4.340683 4.940466 6.220575 6.004249 0.000000 8.127335 9.031748 7.722812 7.933886 2.179006 2.801589 2.809979 3.682599 4.310213 4.847822 5.312646 1.120439 5.978880 6.740623 7.256278 7.848303 9.487852 10.270622 10.438001 11.000571 3.707472 2.528633 2.866645 2.833198 3.383599 4.303417 4.693351 4.683977 4.699330 5.426026 5.348756 5.323215 1.796857 0.000000 8.784265 8.482483 8.491301 7.746670 2.122424 3.411118 2.681281 4.085306 3.949154 5.545707 4.980372 1.104466 6.508440 6.291548 7.936666 7.466038 10.223988 9.775857 10.992064 10.691227 4.213687 3.704839 2.271178 3.297139 3.791329 4.259282 4.606549 3.920270 5.730845 6.073725 5.365537 4.776387 1.781676 1.801605 0.000000 2.854140 10.654481 2.994684 10.568167 5.176924 4.208921 6.404209 2.761130 6.514429 2.180786 7.987491 5.765075 1.109900 8.477839 2.131263 9.932651 4.193256 12.090055 4.545130 12.366100 4.391589 4.750224 7.215511 6.847332 3.055026 2.555532 5.887827 6.394243 3.094031 2.553443 8.298154 8.678724 5.158932 6.350908 6.583745 0.000000 2.451075 11.680671 3.292960 11.293106 5.302747 4.287226 6.659752 2.861345 7.150810 2.207022 8.632273 5.493991 1.104439 9.379590 2.148712 10.805034 3.935343 13.099612 4.809996 13.419856 4.789434 4.463297 7.405872 6.951317 2.629866 3.223232 6.638232 7.170120 2.536650 3.103947 8.819921 9.235164 4.727977 5.855988 6.404493 1.771005 0.000000 11.073161 2.462703 9.693268 3.286601 5.276761 5.915583 4.274748 6.830212 2.856749 7.732984 2.205666 6.461157 8.836633 1.104558 9.808405 2.149201 12.187355 3.944044 12.358017 4.828298 5.287960 6.682913 4.418227 4.801174 7.588071 6.359648 3.204190 2.645656 8.324184 7.261388 3.104023 2.534240 7.222616 7.045793 6.328487 8.496853 9.501205 0.000000 10.284368 2.829018 8.636763 3.011689 5.189361 5.402645 4.217327 6.375703 2.760444 6.977761 2.182358 6.543470 8.171377 1.110042 8.942867 2.130662 11.273109 4.173686 11.467537 4.528180 4.533232 6.048924 4.738328 4.442780 7.288926 6.056992 2.533143 3.066491 7.478934 6.328215 2.558421 3.094864 7.292809 6.981448 6.696645 7.955991 8.954979 1.769510 0.000000 2.056074 15.017657 3.754988 14.673704 9.427896 8.183548 10.648171 6.927042 10.959628 5.667941 12.333788 9.708829 4.434786 12.876121 3.285340 14.213833 1.101755 16.359931 2.197156 16.378289 8.386423 8.154784 11.516805 10.759711 6.898478 7.231690 10.211372 11.066530 5.631307 5.984971 12.376902 13.102456 8.979622 9.902466 10.674920 4.884694 4.314437 13.078064 12.211993 0.000000 2.123471 13.884936 2.440649 13.480236 8.844717 7.471835 9.899405 6.414602 10.089336 4.956383 11.353620 9.334770 4.052361 11.821005 2.584023 13.073626 1.104313 15.161187 2.189208 15.059747 7.474042 7.407898 10.863132 9.905197 6.645490 6.772391 9.234966 10.314088 4.863190 4.991037 11.301406 12.209506 8.779322 9.477981 10.358208 4.611191 4.331162 12.121736 11.074886 1.810660 0.000000 14.839373 2.123518 13.144219 2.439020 8.854137 9.441833 7.487663 10.649476 6.421673 11.395586 4.967684 9.862753 12.679464 4.052049 13.487671 2.583137 15.826962 1.104306 16.046015 2.189084 8.737860 9.882322 7.436277 7.490129 11.419599 10.399664 6.752115 6.671565 11.754048 10.813418 5.004196 4.884576 10.827365 10.104961 9.656925 12.499585 13.387392 4.330339 4.600986 16.756818 15.565302 0.000000 15.064948 2.056379 13.418137 3.754443 9.427867 10.021018 8.198719 11.049982 6.934775 11.799809 5.683543 10.519772 12.945508 4.434117 13.744473 3.284981 16.034700 1.101799 16.090334 2.197271 9.284165 10.625194 8.173227 8.408220 11.851716 10.627531 7.202541 6.931091 12.306326 11.174989 5.995702 5.668633 11.391973 10.931715 10.282736 12.616752 13.695423 4.322505 4.857786 16.998370 15.851156 1.810586 0.000000 2.725332 14.447154 4.040805 14.502960 9.619054 8.497241 10.804831 7.122900 10.810960 6.025385 12.194648 10.123050 4.626125 12.476881 3.632606 13.853141 2.183965 15.811741 1.103728 15.823803 8.544893 8.794620 11.671161 11.120849 7.268578 7.036129 10.026203 10.715801 6.436445 6.119007 12.414614 12.995319 9.410175 10.571246 10.979281 4.485783 4.805733 12.507616 11.755901 2.550826 3.106669 16.352756 16.323246 0.000000 2.799482 13.322574 2.899508 13.344516 9.095403 7.858824 10.115622 6.672360 9.980983 5.404580 11.254658 9.806908 4.305818 11.440674 3.052921 12.734588 2.181571 14.623219 1.103009 14.507884 7.699000 8.144123 11.074600 10.339761 7.070653 6.617566 9.083468 9.993870 5.808364 5.198893 11.391080 12.146608 9.259878 10.211501 10.715660 4.243306 4.855926 11.562970 10.625847 3.109949 2.513124 15.182930 15.182219 1.796135 0.000000 3.446586 15.074463 4.163870 15.014881 10.547821 9.281616 11.633679 8.057732 11.616299 6.743103 12.908639 11.119731 5.550235 13.161726 4.210253 14.449894 2.171148 16.366456 1.105937 16.225447 9.217165 9.442120 12.579209 11.805095 8.305566 8.112136 10.736578 11.658291 6.961979 6.680853 12.999071 13.786246 10.491688 11.445434 12.056635 5.641938 5.843909 13.310211 12.354377 2.539636 2.553554 16.906026 16.946143 1.790123 1.788346 0.000000 14.040395 2.796584 12.099115 2.905548 9.092587 9.289007 7.846351 10.420956 6.654379 10.840516 5.387687 10.304797 12.102648 4.303681 12.653298 3.053276 14.838905 2.181311 14.984707 1.103033 8.383612 9.673356 8.142052 7.698939 11.343311 10.225773 6.571209 7.080779 11.162078 10.071797 5.168888 5.799255 11.200366 10.502504 10.364583 11.976897 12.946175 4.871102 4.233879 15.828784 14.458538 2.514022 3.109944 15.414885 14.054632 15.737832 0.000000 14.224834 2.726084 12.339703 4.048369 9.612784 9.831594 8.490843 10.783000 7.112092 11.213325 6.019821 10.899274 12.329669 4.628788 12.872370 3.637122 15.004782 2.184054 14.976812 1.103736 8.903210 10.385206 8.789697 8.556605 11.733464 10.411671 6.987726 7.290399 11.690554 10.405455 6.097123 6.448073 11.709593 11.263905 10.918818 12.048912 13.214659 4.834075 4.464237 16.029294 14.709083 3.106777 2.550084 15.329873 13.998136 15.724850 1.796002 0.000000 15.625837 3.446214 13.718874 4.165937 10.546917 10.862735 9.279323 11.962790 8.049152 12.453458 6.738132 11.725100 13.669894 5.549768 14.251859 4.210665 16.432399 2.171256 16.500091 1.105961 9.986923 11.307882 9.450672 9.223172 12.865649 11.682073 8.070106 8.325978 12.833441 11.692414 6.664436 6.970531 12.627794 11.977783 11.673636 13.465885 14.511818 5.860167 5.625667 17.435923 16.089933 2.552379 2.541300 16.885829 15.544371 17.253152 1.788354 1.790106 0.000000 C15H29NO4 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 0 258.16479999999984 AuxInfo=1/0/N:19,20,12,17,18,10,11,8,9,13,14,6,7,15,16,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)/CRV:14.3,15.3,17.1,18.1/rA:49OOO1O1NCCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s5;s10;s11;s1s3s13;s2s4s14;s1;s2;s17;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4606245 0.0660862 0.0591494 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= 15931 NPrTT= 79113 LenC2= 11319 LenP2D= 34180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.24D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 235 235 235 235 235 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -942.902948434651 -943.067828108055 -0.164879673405 -943.140285454388 -0.072457346332 -942.505314742467 0.634970711920 -943.374262397684 -0.868947655217 -943.419792045106 -0.045529647422 -943.422175009202 -0.002382964096 -943.422257730318 -0.000082721116 -943.422270935957 -0.000013205638 -943.422461952572 -0.000191016615 -943.422460294665 0.000001657907 -943.422462342856 -0.000002048191 -943.422462342254 0.000000000603 -943.422462349982 -0.000000007728 -943.422462350328 -0.000000000346 -943.422462350352 -0.000000000024 -943.422462350398 -0.000000000046 -943.422462350 17 9.387314749795e+02 -5.114667374128e+03 1.775885821498e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072898. IVT= 221872 IEndB= 221872 NGot= 939524096 MDV= 381138059 LenX= 381138059 LenY= 381071054 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566865383. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 1.83D+02 4.80D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 5.36D+01 2.77D+00. 147 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 1.19D-01 2.61D-02. 147 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 3.10D-05 4.20D-04. 63 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 1.40D-09 3.44D-06. 3 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 6.88D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 654 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.981 -3.353 177.450 2.381 0.522 148.841 301.444 -13.249 273.908 11.107 -1.148 278.085 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3234S Mon Mar 5 22:23:09 2018 -18.80015 -18.79931 -18.75609 -18.75553 -13.98270 -10.02403 -10.02338 -9.95368 -9.95301 -9.91321 -9.91230 -9.91012 -9.90955 -9.90565 -9.89490 -9.89413 -9.89318 -9.89250 -9.88872 -9.88826 -1.00061 -0.99991 -0.92417 -0.92354 -0.82968 -0.73173 -0.72801 -0.70134 -0.69774 -0.67099 -0.66043 -0.61612 -0.60513 -0.58157 -0.56792 -0.53634 -0.52275 -0.50571 -0.49030 -0.48867 -0.44651 -0.44552 -0.43572 -0.43319 -0.42308 -0.41681 -0.41066 -0.40529 -0.40343 -0.39177 -0.39074 -0.38466 -0.38018 -0.36890 -0.36492 -0.34950 -0.34874 -0.34687 -0.34369 -0.33578 -0.33272 -0.32930 -0.32307 -0.31880 -0.31169 -0.30438 -0.30022 -0.29918 -0.29276 -0.29042 -0.28624 -0.28473 -0.27962 -0.27374 -0.25228 -0.25149 -0.22372 -0.22310 -0.15586 -0.04116 -0.04044 0.05592 0.05670 0.07684 0.08003 0.08593 0.09303 0.09537 0.10262 0.10364 0.10708 0.10839 0.11206 0.11872 0.12539 0.13292 0.14187 0.14311 0.14700 0.15025 0.15355 0.15830 0.15979 0.16283 0.16442 0.16839 0.16995 0.17204 0.17654 0.18132 0.18440 0.18766 0.19352 0.19711 0.19804 0.20141 0.20404 0.20807 0.20978 0.21343 0.21934 0.22834 0.22991 0.24094 0.24682 0.25036 0.25330 0.25585 0.25643 0.25946 0.26333 0.27439 0.27606 0.27655 0.28304 0.29047 0.29627 0.29952 0.30657 0.30981 0.31164 0.31639 0.32294 0.32800 0.33960 0.35112 0.35632 0.35894 0.36797 0.37991 0.38449 0.39560 0.40558 0.41099 0.41567 0.42798 0.43429 0.44375 0.44740 0.45434 0.45882 0.47004 0.47520 0.48591 0.49303 0.50183 0.50759 0.50795 0.52104 0.53165 0.53472 0.56122 0.59273 0.62047 0.65319 0.68478 0.69150 0.72601 0.74346 0.77747 0.79772 0.80270 0.80999 0.81153 0.82083 0.84178 0.85207 0.85721 0.86685 0.87069 0.87638 0.87908 0.90921 0.91573 0.92165 0.92546 0.94323 0.95682 0.97284 0.98338 0.98892 0.99614 1.00921 1.01167 1.02198 1.02899 1.04263 1.04453 1.07343 1.07911 1.08072 1.08710 1.08768 1.09956 1.11004 1.11424 1.12947 1.13805 1.14502 1.16388 1.16964 1.19843 1.20677 1.22520 1.23774 1.24694 1.26746 1.27336 1.28371 1.35549 1.39317 1.44656 1.51285 1.57119 1.66604 1.66622 1.72438 1.72616 22.39891 22.41216 22.48756 22.48833 22.51966 22.54605 22.57626 22.60953 22.61341 22.61456 22.61882 22.66610 22.66703 22.67741 22.68795 31.55478 41.50901 41.51043 41.54786 41.54829 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N 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 H -0.267849 -0.267430 -0.245584 -0.245469 -0.085690 -0.354192 -0.371488 -0.386427 -0.358731 -0.364678 -0.364598 -0.637089 -0.511336 -0.512132 0.246222 0.245672 -0.262801 -0.262842 -0.664880 -0.664644 0.207227 0.179242 0.203370 0.182976 0.195005 0.210475 0.190940 0.210005 0.203327 0.224358 0.224998 0.202134 0.223612 0.186934 0.225784 0.238221 0.245835 0.248240 0.237208 0.222409 0.233736 0.233601 0.222374 0.226751 0.248544 0.216764 0.248430 0.226875 0.216591 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 O O O N C C C C C C C C C C C C C C C -0.267849 -0.267430 -0.245584 -0.245469 -0.085690 0.032278 0.014858 0.019053 0.042215 0.063007 0.062534 -0.000759 -0.027279 -0.026685 0.246222 0.245672 0.193344 0.193132 0.027179 0.027252 0.00000 -3.81842440e-01 2.98907544e-02 -5.99045328e-01 2.33980660e+02 -3.35346239e+00 1.77449515e+02 2.38121338e+00 5.21619712e-01 1.48840725e+02 -17.8023 -8.7184 -3.0962 -0.0011 0.0008 0.0014 4.2509 6.3332 11.1993 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 -15.7750 5.8575 10.2367 22.3603 31.2280 42.9508 48.6130 59.9535 72.0395 75.5581 84.1934 85.5842 106.8368 116.3808 127.2167 135.6767 153.9707 175.2789 196.8920 209.7137 216.3780 232.4909 246.5389 293.0525 305.7949 335.1567 341.8453 366.1187 377.2960 413.3693 454.2240 459.9128 478.5248 521.7724 568.1747 570.6130 663.7477 665.9248 731.9897 733.1395 782.1823 783.8192 786.8775 789.2068 814.6786 816.5884 825.4294 891.7543 894.1969 906.2041 908.2485 996.3239 1009.0441 1016.0688 1034.6661 1048.0633 1051.2776 1060.5835 1073.0981 1081.4393 1086.1794 1088.2690 1094.9798 1095.2614 1104.4629 1106.7615 1136.3687 1144.8903 1156.1680 1156.3074 1159.0255 1203.3550 1224.2987 1237.5156 1244.9538 1261.5291 1269.0238 1277.9924 1278.5938 1282.8122 1285.2866 1293.4929 1305.5283 1317.9567 1321.1783 1350.5862 1352.0647 1362.8227 1364.5938 1371.9273 1377.2949 1388.4073 1390.7376 1431.2498 1443.5654 1443.8689 1457.0302 1457.2393 1462.5904 1463.1926 1463.7984 1465.2421 1467.3170 1471.8777 1475.2097 1480.2309 1484.5053 1484.8131 1486.8097 1487.9630 1641.8768 1641.9333 2830.2468 2840.2742 2856.9416 2974.4463 2975.1558 2977.4205 2977.4986 2988.6840 2989.9958 2991.6978 2992.2128 3007.8514 3018.7263 3026.3487 3027.6318 3027.7959 3028.3951 3032.8856 3047.7197 3049.9915 3068.4416 3068.8752 3082.3876 3087.0028 3087.3158 3090.8103 3091.4893 3117.1134 3117.6787 4.3004 4.3203 4.8172 3.1121 3.2893 3.7161 3.3424 2.4668 2.3874 2.8452 2.4395 2.6161 3.4512 2.7742 2.5775 2.1000 3.0991 2.2060 1.7813 1.9347 1.3217 1.9136 1.7672 2.4784 2.4858 3.4558 3.4203 2.7166 3.3183 2.9389 3.1536 3.3458 3.2163 3.1127 3.0930 3.1172 3.9158 3.8864 1.1162 1.1121 1.9796 2.1044 1.2872 1.3156 1.8314 1.6999 3.5023 3.5232 3.3551 1.4314 1.4089 2.7219 2.8916 2.7684 3.5111 3.5511 3.6416 2.6002 2.1533 2.0030 2.3179 2.2831 2.2154 2.1575 1.8386 1.5401 2.3485 2.1860 1.6811 1.6752 1.5800 1.8021 1.7660 1.3013 1.3575 1.4092 1.3762 1.1197 1.1177 1.0937 1.0808 1.1978 1.2266 1.4141 1.4366 1.3372 1.3284 1.5828 1.6070 1.4050 1.4074 1.2336 1.2343 1.1628 1.0861 1.0856 1.0908 1.0913 1.0442 1.0446 1.0774 1.0691 1.0571 1.0838 1.0826 1.0656 1.0515 1.0512 1.0954 1.0882 9.0294 9.0389 1.0714 1.0659 1.0617 1.0611 1.0601 1.0648 1.0649 1.0617 1.0610 1.0359 1.0360 1.0869 1.0907 1.0756 1.0768 1.0762 1.0596 1.0924 1.0988 1.0980 1.0997 1.0997 1.1003 1.0974 1.0974 1.1032 1.1031 1.1061 1.1060 0.0006 0.0001 0.0003 0.0009 0.0019 0.0040 0.0047 0.0052 0.0073 0.0096 0.0102 0.0113 0.0232 0.0221 0.0246 0.0228 0.0433 0.0399 0.0407 0.0501 0.0365 0.0609 0.0633 0.1254 0.1370 0.2287 0.2355 0.2145 0.2783 0.2959 0.3833 0.4170 0.4339 0.4993 0.5883 0.5980 1.0164 1.0154 0.3524 0.3522 0.7136 0.7617 0.4696 0.4828 0.7161 0.6679 1.4059 1.6507 1.5806 0.6926 0.6847 1.5919 1.7346 1.6839 2.2146 2.2982 2.3712 1.7233 1.4609 1.3802 1.6112 1.5931 1.5650 1.5249 1.3214 1.1115 1.7868 1.6882 1.3240 1.3196 1.2505 1.5375 1.5596 1.1742 1.2396 1.3214 1.3058 1.0775 1.0765 1.0604 1.0519 1.1808 1.2318 1.4473 1.4774 1.4371 1.4308 1.7320 1.7631 1.5581 1.5729 1.4011 1.4066 1.4034 1.3336 1.3335 1.3643 1.3654 1.3161 1.3177 1.3602 1.3523 1.3410 1.3834 1.3882 1.3756 1.3653 1.3654 1.4267 1.4195 14.3414 14.3574 5.0564 5.0662 5.1057 5.5311 5.5285 5.5618 5.5625 5.5876 5.5885 5.4628 5.4650 5.7938 5.8560 5.8041 5.8154 5.8130 5.7256 5.9205 6.0134 6.0181 6.1003 6.1020 6.1595 6.1615 6.1629 6.2092 6.2114 6.3319 6.3340 1.1588 1.0085 0.2118 0.0839 0.1893 0.7980 1.3221 0.6393 0.8669 0.8417 0.5005 0.6271 1.8503 0.6984 2.1281 1.1887 0.0904 2.1385 1.4576 0.3512 5.3506 2.8105 2.4124 8.6544 13.1779 8.8261 11.9774 1.3225 2.6837 7.9780 2.1961 6.7211 3.1565 9.6370 3.8462 7.2939 6.3526 5.9610 7.2982 15.3389 8.2001 6.9432 2.0348 1.3408 3.0766 3.7316 15.4548 17.7278 11.9145 1.1584 3.4830 28.0886 27.5756 31.2023 27.8878 3.7832 43.6705 103.7961 4.3257 58.0526 42.6550 14.9968 13.0498 57.4462 40.3851 86.6926 221.3612 45.2270 33.0844 11.5531 100.4185 30.4699 8.7964 30.8957 24.7860 9.1178 51.0304 4.6373 3.5429 1.4660 2.0719 39.3406 9.5063 10.4842 33.0027 2.0629 1.8721 17.4844 22.0869 7.9201 2.3309 22.4227 22.5764 3.6868 20.2439 20.2712 12.1085 12.2313 13.7169 14.1826 0.6562 0.1989 11.4907 5.2208 0.1462 2.2767 12.4342 11.8518 26.7446 19.4512 111.1281 186.5749 53.4301 61.9554 215.8672 9.8440 10.4868 3.9296 3.2109 41.2286 46.3098 19.8690 20.2682 20.0395 10.9187 28.7332 48.8678 8.1578 30.3738 9.3017 24.3789 31.9250 61.2287 57.9466 49.7926 39.4865 36.0055 0.6423 0.7404 34.7151 35.0305 8 8 8 8 7 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 1 0.01 -0.01 0.01 -0.08 -0.14 -0.02 0.03 -0.04 -0.05 0.12 0.21 -0.17 0.00 0.02 0.05 0.01 0.00 0.03 0.00 0.01 0.03 0.00 0.01 0.03 0.00 0.03 0.00 0.01 -0.01 0.01 0.01 0.03 -0.03 -0.01 0.02 0.10 0.01 0.00 0.01 0.00 0.03 -0.04 0.02 -0.02 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