Gaussian 09 GINC-KIMIK2020 CBGUSER 000276846 EM64L-G09RevD.01 21-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 406.2851999999997 0 1 AuxInfo=1/0/N:26,27,28,29,32,18,19,22,23,30,31,14,15,8,9,12,13,10,11,24,25,16,17,20,21,5,6,7,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(29,30)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.2,29.1,30.1,31.1,32.1/rA:47O1O1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s5s8;s6s9;s8;s9;s10;s11;s5s7;s6s7;s8;s9;s1s12;s2s13;s12;s13;s3s14s20;s4s15s21;s18;s19;s22s26;s23s27;s16;s17;s30s31;s5;s6;s14;s15;s18;s19;s22;s23;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30100.inp" -scrdir="/scratch/" chk=000276846.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 000276846 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 22 22 23 23 26 26 27 27 28 29 30 30 31 31 32 20 21 24 25 10 16 33 11 17 34 16 17 10 12 18 11 13 19 14 15 20 22 21 23 24 35 25 36 30 31 26 37 27 38 24 25 28 39 29 40 28 41 29 42 43 44 32 45 32 46 47 1.202 1.2029 1.2035 1.2021 1.4183 1.4108 1.0271 1.421 1.4101 1.023 1.3676 1.3704 1.4976 1.4114 1.4012 1.4937 1.4122 1.3998 1.3514 1.3511 1.4989 1.3982 1.4965 1.397 1.4673 1.0984 1.4691 1.096 1.4204 1.4171 1.4001 1.0906 1.4014 1.0897 1.5545 1.5571 1.399 1.0949 1.4001 1.0943 1.3959 1.0907 1.3955 1.0909 1.0901 1.0902 1.3933 1.0835 1.3949 1.0836 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 16 11 11 17 16 10 10 12 11 11 13 5 5 8 6 6 9 8 8 20 9 9 21 10 10 24 11 11 25 5 5 7 6 6 7 8 8 26 9 9 27 1 1 12 2 2 13 12 12 28 13 13 29 3 3 14 4 4 15 18 18 28 19 19 29 22 22 26 23 23 27 16 16 32 17 17 32 30 30 31 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 16 33 33 17 34 34 17 12 18 18 13 19 19 8 14 14 9 15 15 20 22 22 21 23 23 24 35 35 25 36 36 7 30 30 7 31 31 26 37 37 27 38 38 12 24 24 13 25 25 28 39 39 29 40 40 14 20 20 15 21 21 28 41 41 29 42 42 26 43 43 27 44 44 32 45 45 32 46 46 31 47 47 128.4102 116.471 115.118 127.0221 116.7337 116.2371 117.9517 118.3087 122.9827 118.7078 118.2204 122.715 119.038 114.7913 124.7822 120.4004 115.1141 124.0787 120.7597 120.5462 120.5737 118.88 120.0271 120.5058 119.4638 122.3867 123.3757 114.2304 122.1845 123.1647 114.6378 119.3856 118.1242 122.4865 118.3922 118.8608 122.7273 120.5526 120.8198 118.6266 120.2147 120.9323 118.8362 123.4374 123.3477 113.2149 123.6993 122.7097 113.5763 120.1167 119.2857 120.5975 119.9578 119.4528 120.5891 125.4132 121.2054 113.3634 125.6739 121.4096 112.9017 120.3739 119.6164 120.0097 120.464 119.5427 119.9929 119.6523 120.003 120.3446 119.7775 119.9082 120.3127 118.0772 121.4528 120.4682 117.8972 121.523 120.574 120.8502 119.6064 119.5434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 33 33 10 10 33 33 17 17 34 34 11 11 34 34 17 17 16 16 12 12 18 18 10 10 18 18 10 10 12 12 13 13 19 19 11 11 19 19 11 11 13 13 5 5 8 8 6 6 9 9 8 8 22 22 8 8 20 20 9 9 23 23 9 9 21 21 10 10 35 35 11 11 36 36 5 5 7 7 6 6 7 7 8 8 37 37 9 9 38 38 1 1 12 12 2 2 13 13 12 12 39 39 13 13 40 40 18 18 41 41 19 19 42 42 16 16 45 45 17 17 46 46 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 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 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 30 30 30 30 31 31 31 31 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 16 16 17 17 10 10 10 10 12 12 12 12 18 18 18 18 11 11 11 11 13 13 13 13 19 19 19 19 14 14 14 14 15 15 15 15 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 30 30 30 30 31 31 31 31 26 26 26 26 27 27 27 27 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 32 32 32 32 32 32 32 32 8 14 8 14 7 30 7 30 9 15 9 15 7 31 7 31 5 30 6 31 5 14 5 14 20 22 20 22 26 37 26 37 6 15 6 15 21 23 21 23 27 38 27 38 24 35 24 35 25 36 25 36 1 24 1 24 28 39 28 39 2 25 2 25 29 40 29 40 3 20 3 20 4 21 4 21 32 45 32 45 32 46 32 46 28 41 28 41 29 42 29 42 3 14 3 14 4 15 4 15 26 43 26 43 27 44 27 44 22 43 22 43 23 44 23 44 31 47 31 47 30 47 30 47 172.0398 -9.8215 -7.6125 170.5262 -9.2306 171.4454 170.4257 -8.8984 157.6846 -24.8123 -23.3284 154.1747 -13.3594 168.208 167.6492 -10.7834 -179.9236 -0.6304 -178.6966 -0.3283 -165.2342 16.5383 15.0749 -163.1526 -1.6462 178.4862 178.0582 -1.8095 -179.332 1.0431 0.9783 -178.6466 159.7769 -17.8165 -22.1184 160.2882 1.3204 -179.3462 -176.8558 2.4776 -179.8045 -1.3151 -1.7146 176.7747 -178.9438 0.0215 -0.9031 178.0623 -174.6301 6.7515 2.7389 -175.8795 154.5577 -25.4402 -25.5725 154.4297 1.4416 -178.4778 -178.4282 1.6524 -151.9027 26.7328 28.7569 -152.6076 -1.547 178.6625 177.7901 -2.0004 151.5963 -26.8658 -27.4563 154.0817 -155.5306 25.8574 23.1971 -155.415 -179.7252 -0.2165 0.973 -179.5182 179.265 -1.6059 0.9041 -179.9669 0.2226 -179.8547 179.8556 -0.2216 0.0321 179.7945 -178.4887 1.2737 40.1462 -141.3192 -139.8559 38.6786 -39.4226 139.2563 141.9266 -39.3945 -0.2155 179.7199 179.7028 -0.3618 -0.1642 -179.7016 179.624 0.0865 -0.6143 179.4506 179.4632 -0.4719 0.924 -179.5405 -178.8374 0.6982 -0.3551 179.6601 -179.8689 0.1463 -0.5299 179.4548 -179.6676 0.3172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 282 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 47 47 47 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= 24753 NPrTT= 130003 LenC2= 19608 LenP2D= 59776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 3.13D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00273 0.00366 0.00836 0.01182 0.01372 0.01407 0.01425 0.01494 0.01510 0.01534 0.01679 0.01692 0.01746 0.01780 0.01853 0.01870 0.01886 0.01954 0.01996 0.02007 0.02032 0.02045 0.02072 0.02091 0.02096 0.02098 0.02105 0.02107 0.02110 0.02114 0.02116 0.02120 0.02127 0.02134 0.02151 0.02168 0.02323 0.02863 0.03114 0.03389 0.03657 0.04305 0.04514 0.15283 0.15598 0.15689 0.15957 0.15964 0.15979 0.15998 0.15998 0.15999 0.16000 0.16000 0.16005 0.16009 0.16013 0.16471 0.21748 0.21997 0.22023 0.22069 0.22624 0.22692 0.23070 0.23407 0.23563 0.23821 0.24292 0.24514 0.24648 0.24759 0.24890 0.24931 0.24968 0.24982 0.24997 0.25025 0.25121 0.25416 0.26111 0.26806 0.27039 0.31820 0.32036 0.32199 0.33230 0.33848 0.34106 0.34256 0.34302 0.34318 0.34500 0.34717 0.34737 0.34792 0.34793 0.34822 0.34876 0.35171 0.35566 0.35660 0.38819 0.39553 0.39802 0.40255 0.41141 0.41761 0.42125 0.42762 0.43140 0.43332 0.43456 0.43891 0.44244 0.44584 0.44743 0.45616 0.45707 0.45754 0.45941 0.45976 0.46133 0.47450 0.48728 0.50516 0.51852 0.52689 0.55913 0.64074 0.83263 1.03335 1.03645 1.03946 RFO step: Lambda=-2.31015014D-08. 1 2 3 0.00192855 0.00000123 0.00000000 0.00000050 0.00000004 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 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 2.38352 2.38341 2.40111 2.40095 2.65476 2.65902 1.92913 2.65521 2.65920 1.92939 2.57055 2.57082 2.81980 2.70210 2.68496 2.81902 2.70178 2.68487 2.61855 2.61817 2.83324 2.67396 2.83321 2.67392 2.75361 2.05959 2.75388 2.05975 2.69272 2.69213 2.66853 2.07179 2.66856 2.07162 2.92426 2.92487 2.66218 2.06931 2.66246 2.06929 2.67080 2.06954 2.67080 2.06955 2.06832 2.06835 2.66195 2.06865 2.66239 2.06857 2.06788 2.28641 2.01216 1.97931 2.28412 2.01236 1.98156 2.07108 2.08037 2.14335 2.05937 2.08088 2.14199 2.06020 2.01079 2.15534 2.11675 2.01097 2.15511 2.11676 2.11771 2.10189 2.06338 2.11723 2.10155 2.06416 2.14535 2.10064 2.03633 2.14509 2.10173 2.03544 2.08107 2.06060 2.14137 2.07926 2.06193 2.14180 2.11500 2.12068 2.04657 2.11444 2.11909 2.04863 2.12601 2.11122 2.04596 2.12621 2.11103 2.04594 2.10886 2.05239 2.12191 2.10859 2.05276 2.12180 2.13481 2.09254 2.05509 2.13483 2.09258 2.05496 2.10000 2.08665 2.09646 2.09993 2.08677 2.09640 2.08070 2.10237 2.10001 2.08106 2.10215 2.09986 2.05796 2.11400 2.11112 2.05765 2.11401 2.11139 2.09642 2.09335 2.09342 3.01171 -0.15642 -0.24921 2.86585 -0.28035 2.87848 2.97880 -0.14556 2.98913 -0.18002 -0.26991 2.84413 -0.29571 2.86650 2.96169 -0.15928 -3.13023 -0.00671 -3.12468 -0.00470 3.00915 -0.10655 -0.14727 3.02021 0.03935 -3.12385 -3.08812 0.03186 3.12441 -0.06500 -0.03185 3.06193 3.00420 -0.11051 -0.15395 3.01453 0.04147 -3.12402 -3.08435 0.03336 3.12477 -0.06675 -0.03319 3.05847 -3.01825 0.07728 0.09525 -3.09240 -3.01490 0.07897 0.09753 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-0.00023 -0.00002 -0.00026 -0.00006 -0.00057 -0.00049 -0.00053 -0.00045 0.00055 0.00045 0.00069 0.00058 0.00014 0.00024 0.00000 0.00010 0.00007 -0.00002 0.00009 0.00000 -0.00009 -0.00029 -0.00018 -0.00039 0.00010 0.00007 0.00019 0.00016 -0.00005 -0.00005 -0.00014 -0.00014 0.00026 0.00037 0.00022 0.00033 -0.00020 -0.00013 -0.00017 -0.00010 0.00012 0.00018 0.00008 0.00014 -0.00001 0.00000 0.00020 0.00022 -0.00027 -0.00010 -0.00038 -0.00022 0.00015 0.00016 0.00018 0.00019 -0.00009 -0.00005 -0.00011 -0.00008 0.00009 0.00006 0.00002 -0.00001 0.00003 0.00000 0.00010 0.00008 0.00002 0.00007 0.00001 0.00006 0.00020 0.00023 0.00004 0.00007 -0.00007 -0.00017 0.00002 -0.00009 -0.00007 -0.00010 0.00002 0.00000 0.00004 -0.00002 0.00004 -0.00001 0.00000 0.00001 -0.00006 -0.00005 -0.00019 -0.00024 -0.00020 -0.00025 -0.00007 -0.00009 -0.00004 -0.00006 -0.00002 0.00000 -0.00005 -0.00003 0.00005 0.00005 0.00008 0.00008 0.00004 0.00002 0.00010 0.00008 -0.00006 -0.00006 -0.00007 -0.00008 0.00000 -0.00007 0.00010 0.00004 -0.00002 0.00005 0.00001 0.00007 0.00000 0.00001 -0.00003 -0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00008 0.00003 0.00002 0.00001 0.00001 0.00003 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00001 0.00000 0.00003 -0.00006 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00001 0.00010 0.00007 0.00008 -0.00013 -0.00001 0.00001 -0.00005 0.00004 -0.00004 0.00014 -0.00009 -0.00003 0.00006 -0.00002 0.00011 -0.00012 0.00001 -0.00003 -0.00001 0.00003 0.00004 0.00005 -0.00009 -0.00001 0.00000 0.00001 0.00006 -0.00005 0.00000 -0.00010 0.00005 0.00004 0.00006 -0.00004 -0.00002 -0.00003 -0.00004 0.00007 0.00006 0.00016 -0.00021 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00003 -0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00034 -0.00018 -0.00042 -0.00025 -0.00090 -0.00075 -0.00082 -0.00066 0.00103 0.00096 0.00125 0.00119 0.00030 0.00046 0.00007 0.00023 0.00023 0.00007 0.00013 -0.00003 -0.00048 -0.00064 -0.00053 -0.00070 0.00025 0.00012 0.00031 0.00018 -0.00009 -0.00024 -0.00014 -0.00030 0.00060 0.00067 0.00059 0.00066 -0.00031 -0.00015 -0.00030 -0.00014 0.00012 0.00027 0.00011 0.00026 0.00018 0.00016 0.00035 0.00034 -0.00041 -0.00019 -0.00047 -0.00026 0.00023 0.00037 0.00035 0.00050 -0.00008 -0.00004 -0.00020 -0.00016 -0.00022 -0.00020 -0.00038 -0.00036 0.00006 0.00001 0.00022 0.00017 0.00020 0.00030 0.00022 0.00031 0.00026 -0.00006 0.00005 -0.00026 -0.00023 -0.00032 -0.00007 -0.00016 -0.00017 -0.00016 -0.00001 0.00000 0.00001 -0.00003 0.00016 0.00012 0.00001 0.00003 -0.00015 -0.00013 -0.00041 -0.00050 -0.00056 -0.00065 0.00010 0.00041 0.00008 0.00039 -0.00005 -0.00001 -0.00010 -0.00005 0.00005 0.00000 0.00010 0.00006 0.00009 0.00004 0.00013 0.00009 -0.00008 -0.00004 -0.00011 -0.00006 0.00002 -0.00004 0.00012 0.00006 0.00002 0.00007 0.00000 0.00006 2.38352 2.38342 2.40108 2.40093 2.65474 2.65904 1.92914 2.65518 2.65921 1.92936 2.57052 2.57081 2.81981 2.70208 2.68494 2.81910 2.70181 2.68488 2.61857 2.61818 2.83328 2.67393 2.83323 2.67390 2.75363 2.05959 2.75388 2.05974 2.69269 2.69213 2.66856 2.07180 2.66857 2.07162 2.92429 2.92481 2.66223 2.06930 2.66246 2.06928 2.67078 2.06954 2.67078 2.06955 2.06832 2.06835 2.66196 2.06864 2.66239 2.06857 2.06787 2.28630 2.01217 1.97941 2.28419 2.01244 1.98143 2.07107 2.08038 2.14330 2.05941 2.08084 2.14213 2.06011 2.01076 2.15539 2.11673 2.01108 2.15500 2.11677 2.11768 2.10189 2.06342 2.11727 2.10160 2.06408 2.14535 2.10064 2.03633 2.14515 2.10168 2.03544 2.08098 2.06065 2.14142 2.07932 2.06189 2.14178 2.11497 2.12063 2.04664 2.11450 2.11925 2.04842 2.12600 2.11122 2.04596 2.12618 2.11104 2.04596 2.10883 2.05244 2.12189 2.10860 2.05277 2.12177 2.13483 2.09254 2.05507 2.13483 2.09261 2.05494 2.10000 2.08663 2.09649 2.09994 2.08675 2.09642 2.08072 2.10235 2.10001 2.08103 2.10216 2.09988 2.05794 2.11399 2.11115 2.05768 2.11400 2.11138 2.09641 2.09337 2.09341 3.01137 -0.15659 -0.24963 2.86560 -0.28125 2.87774 2.97798 -0.14622 2.99015 -0.17905 -0.26866 2.84532 -0.29541 2.86696 2.96176 -0.15906 -3.13000 -0.00664 -3.12455 -0.00473 3.00867 -0.10719 -0.14781 3.01951 0.03961 -3.12373 -3.08781 0.03203 3.12432 -0.06525 -0.03199 3.06163 3.00480 -0.10984 -0.15336 3.01518 0.04116 -3.12416 -3.08465 0.03322 3.12488 -0.06648 -0.03309 3.05874 -3.01807 0.07744 0.09561 -3.09206 -3.01531 0.07878 0.09705 -3.09205 -3.10983 0.03468 0.05304 -3.08563 -0.00901 3.14040 3.11151 -0.02227 -3.10950 0.03523 0.05532 -3.08313 -0.00939 3.14111 3.10919 -0.02350 3.08335 -0.01674 -0.01375 -3.11383 3.08217 -0.01602 -0.01360 -3.11179 3.13497 -0.02265 0.01141 3.13698 3.13078 -0.02765 0.01075 3.13550 0.00872 3.13739 -3.08687 0.04181 0.00891 3.13710 -3.08486 0.04332 -0.00450 3.09663 3.13419 -0.04786 -0.00412 3.09516 3.13436 -0.04955 -0.01497 -3.14086 3.11849 -0.00740 -0.01549 -3.14063 3.11684 -0.00829 0.01518 3.14110 -3.11342 0.01250 0.01580 3.14095 -3.11231 0.01285 -0.00487 3.13694 -3.13047 0.01134 -0.00550 3.13587 -3.13029 0.01109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.009012 0.001929 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.517182e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 22 22 23 23 26 26 27 27 28 29 30 30 31 31 32 20 21 24 25 10 16 33 11 17 34 16 17 10 12 18 11 13 19 14 15 20 22 21 23 24 35 25 36 30 31 26 37 27 38 24 25 28 39 29 40 28 41 29 42 43 44 32 45 32 46 47 1.2613 1.2612 1.2706 1.2705 1.4048 1.4071 1.0209 1.4051 1.4072 1.021 1.3603 1.3604 1.4922 1.4299 1.4208 1.4918 1.4297 1.4208 1.3857 1.3855 1.4993 1.415 1.4993 1.415 1.4571 1.0899 1.4573 1.09 1.4249 1.4246 1.4121 1.0963 1.4121 1.0963 1.5475 1.5478 1.4088 1.095 1.4089 1.095 1.4133 1.0952 1.4133 1.0952 1.0945 1.0945 1.4086 1.0947 1.4089 1.0946 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 16 11 11 17 16 10 10 12 11 11 13 5 5 8 6 6 9 8 8 20 9 9 21 10 10 24 11 11 25 5 5 7 6 6 7 8 8 26 9 9 27 1 1 12 2 2 13 12 12 28 13 13 29 3 3 14 4 4 15 18 18 28 19 19 29 22 22 26 23 23 27 16 16 32 17 17 32 30 30 31 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 16 33 33 17 34 34 17 12 18 18 13 19 19 8 14 14 9 15 15 20 22 22 21 23 23 24 35 35 25 36 36 7 30 30 7 31 31 26 37 37 27 38 38 12 24 24 13 25 25 28 39 39 29 40 40 14 20 20 15 21 21 28 41 41 29 42 42 26 43 43 27 44 44 32 45 45 32 46 46 31 47 47 131.0018 115.2886 113.4063 130.8706 115.2999 113.5349 118.6643 119.1965 122.8051 117.9931 119.2258 122.7268 118.0409 115.2099 123.4916 121.2807 115.2203 123.479 121.2815 121.3359 120.4297 118.2232 121.3085 120.41 118.2678 122.9197 120.358 116.6729 122.9048 120.4201 116.6223 119.2368 118.0638 122.6917 119.133 118.1397 122.7162 121.1806 121.5058 117.2599 121.1484 121.4148 117.3781 121.8112 120.964 117.2246 121.823 120.9531 117.2236 120.8286 117.5934 121.5765 120.8133 117.6146 121.57 122.3158 119.8938 117.748 122.3167 119.8958 117.7403 120.3213 119.5561 120.1185 120.3174 119.563 120.1151 119.2154 120.4568 120.3216 119.2358 120.4443 120.3131 117.9124 121.1232 120.958 117.8948 121.1241 120.9739 120.1162 119.9398 119.944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 33 33 10 10 33 33 17 17 34 34 11 11 34 34 17 17 16 16 12 12 18 18 10 10 18 18 10 10 12 12 13 13 19 19 11 11 19 19 11 11 13 13 5 5 8 8 6 6 9 9 8 8 22 22 8 8 20 20 9 9 23 23 9 9 21 21 10 10 35 35 11 11 36 36 5 5 7 7 6 6 7 7 8 8 37 37 9 9 38 38 1 1 12 12 2 2 13 13 12 12 39 39 13 13 40 40 18 18 41 41 19 19 42 42 16 16 45 45 17 17 46 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 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 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 30 30 30 30 31 31 31 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 16 16 17 17 10 10 10 10 12 12 12 12 18 18 18 18 11 11 11 11 13 13 13 13 19 19 19 19 14 14 14 14 15 15 15 15 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 30 30 30 30 31 31 31 31 26 26 26 26 27 27 27 27 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 32 32 32 32 32 32 32 8 14 8 14 7 30 7 30 9 15 9 15 7 31 7 31 5 30 6 31 5 14 5 14 20 22 20 22 26 37 26 37 6 15 6 15 21 23 21 23 27 38 27 38 24 35 24 35 25 36 25 36 1 24 1 24 28 39 28 39 2 25 2 25 29 40 29 40 3 20 3 20 4 21 4 21 32 45 32 45 32 46 32 46 28 41 28 41 29 42 29 42 3 14 3 14 4 15 4 15 26 43 26 43 27 44 27 44 22 43 22 43 23 44 23 44 31 47 31 47 30 47 30 172.5582 -8.9619 -14.2785 164.2013 -16.0627 164.9249 170.6727 -8.3397 171.2643 -10.3142 -15.4649 162.9567 -16.9429 164.2385 169.6924 -9.1263 -179.349 -0.3845 -179.031 -0.2692 172.4118 -6.1049 -8.4381 173.0453 2.2548 -178.9836 -176.9362 1.8253 179.0153 -3.7244 -1.8249 175.4354 172.1279 -6.3316 -8.8207 172.7197 2.3758 -178.9929 -176.72 1.9113 179.0361 -3.8244 -1.9019 175.2376 -172.933 4.4278 5.4577 -177.1815 -172.7413 4.5246 5.5878 -177.1463 -178.1931 1.9659 3.0188 -176.8222 -0.5114 179.9341 178.2881 -1.2664 -178.1487 2.0301 3.1915 -176.6297 -0.5415 179.9714 178.1307 -1.3563 176.6513 -0.9759 -0.8002 -178.4274 176.5805 -0.9144 -0.7822 -178.2772 179.6336 -1.2792 0.6576 179.7449 179.3901 -1.5753 0.6166 179.6512 0.4986 179.7611 -176.8738 2.3887 0.5104 179.7405 -176.7406 2.4896 -0.2346 177.4524 179.6078 -2.7052 -0.242 177.316 179.5809 -2.8611 -0.8546 -179.9578 178.6819 -0.4213 -0.8905 -179.945 178.5761 -0.4784 0.8649 179.9694 -178.3934 0.7111 0.91 179.9658 -178.3159 0.7399 -0.2805 179.7354 -179.3694 0.6465 -0.3162 179.668 -179.3523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 406.2851999999997 AuxInfo=1/0/N:26,27,28,29,32,18,19,22,23,30,31,14,15,8,9,12,13,10,11,24,25,16,17,20,21,5,6,7,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(29,30)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.2,29.1,30.1,31.1,32.1/rA:47O1O1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s5s8;s6s9;s8;s9;s10;s11;s5s7;s6s7;s8;s9;s1s12;s2s13;s12;s13;s3s14s20;s4s15s21;s18;s19;s22s26;s23s27;s16;s17;s30s31;s5;s6;s14;s15;s18;s19;s22;s23;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.389606 0.000000 2.923399 6.523700 0.000000 4.535427 2.915790 3.988442 0.000000 5.380998 8.189210 4.795089 5.883000 0.000000 7.694668 5.317314 6.015484 4.810137 4.787110 0.000000 6.195378 6.469436 4.891541 4.806570 2.398819 2.388366 0.000000 3.601619 8.771160 4.022852 5.997825 2.456708 6.673209 4.427205 0.000000 7.794673 3.591084 5.875418 4.038546 6.532752 2.460058 4.313913 7.857336 0.000000 4.020166 7.736787 3.546515 5.147739 1.418285 5.197653 2.969922 1.497555 6.465208 0.000000 6.946353 3.991877 5.287562 3.555892 5.165035 1.420962 2.930874 6.614066 1.493686 5.203447 0.000000 2.382662 8.638229 3.576589 5.742909 3.731278 7.400017 5.353503 1.411397 8.205442 2.497876 7.081744 0.000000 7.762785 2.384142 6.057836 3.590144 7.418019 3.721744 5.354327 8.431478 1.412230 7.152335 2.494081 8.566155 0.000000 3.571831 6.721371 2.376585 4.137182 2.454533 4.688352 2.883115 2.473327 5.504881 1.351436 4.406508 2.872725 6.083930 0.000000 5.817576 3.557154 4.582536 2.379695 4.749780 2.448674 2.917423 5.830251 2.474014 4.553035 1.351073 6.135887 2.877866 3.725946 0.000000 6.342874 7.726440 5.360836 5.827755 1.410817 3.631505 1.367627 3.819675 5.675641 2.547205 4.295415 5.001153 6.715927 3.071609 4.178945 0.000000 7.428855 6.384078 5.947911 5.331290 3.640751 1.410112 1.370432 5.790411 3.787753 4.337208 2.533874 6.717392 5.001823 4.165761 3.065258 2.346379 0.000000 4.779252 10.050543 5.354655 7.321159 2.875446 7.558734 5.198575 1.401232 8.998937 2.547711 7.692729 2.419801 9.667379 3.745852 6.989503 4.269568 6.498446 0.000000 8.853993 4.779826 6.640887 5.363116 7.184386 2.894167 4.925526 8.673287 1.399776 7.232537 2.539782 9.117491 2.423388 6.303734 3.736319 6.216170 4.189439 9.749197 0.000000 1.201974 7.475108 2.409029 4.572587 4.277354 6.956557 5.258995 2.527699 7.333605 2.883752 6.377775 1.498932 7.514201 2.525556 5.358458 5.294099 6.549788 3.801234 8.305763 0.000000 6.875970 1.202932 5.682819 2.412531 7.204147 4.243054 5.400188 7.926542 2.519722 6.794710 2.867630 7.905710 1.496491 5.751941 2.522522 6.692668 5.315753 9.199863 3.796250 6.793444 0.000000 2.887127 9.789730 4.684257 6.876949 4.883306 8.778518 6.691878 2.440176 9.573706 3.792773 8.455878 1.398181 9.875383 4.266830 7.465408 6.225422 8.058365 2.796025 10.503972 2.495222 9.136916 0.000000 8.815441 2.911259 6.988204 4.693816 8.727897 4.876693 6.649152 9.694102 2.439087 8.427912 3.787498 9.766916 1.397040 7.298370 4.268769 8.012699 6.216618 10.953162 2.801404 8.637167 2.499577 11.057626 0.000000 2.432143 6.710986 1.203525 3.957799 3.802646 5.760905 4.259770 2.895747 6.048916 2.470571 5.182258 2.549524 6.348219 1.467324 4.351365 4.536724 5.467691 4.269071 6.907309 1.554465 5.863249 3.802947 7.442502 0.000000 5.494208 2.428136 4.479339 1.202062 5.808459 3.798516 4.278908 6.394754 2.898427 5.313560 2.469444 6.380193 2.554981 4.312293 1.469108 5.468925 4.529588 7.670110 4.263534 5.330120 1.557071 7.619332 3.804563 4.463320 0.000000 5.047521 11.059527 6.144056 8.243542 4.267855 8.915654 6.571464 2.432780 10.263266 3.825620 8.976308 2.791179 10.846024 4.895540 8.184852 5.657890 7.880180 1.400133 11.056874 4.289669 10.279980 2.416203 12.118922 5.113150 8.730946 0.000000 9.781425 5.059051 7.488415 6.150267 8.528772 4.281942 6.309141 9.900467 2.428466 8.492044 3.817187 10.247521 2.790816 7.476604 4.886557 7.599263 5.586972 11.021871 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5.054760 4.220267 3.097920 2.340171 0.000000 4.857976 9.938051 5.644627 7.239937 2.867090 7.487337 5.144686 1.420821 9.137987 2.557851 7.702296 2.443451 9.748991 3.811208 6.888225 4.233282 6.430711 0.000000 9.881118 4.858409 7.161441 5.643709 7.465262 2.865866 5.128270 9.118357 1.420770 7.672905 2.556488 9.717826 2.443875 6.840098 3.809768 6.414715 4.229235 10.088458 0.000000 1.261305 8.009370 2.443144 5.665872 4.335266 7.265786 5.496348 2.553870 8.014381 2.938016 6.921317 1.499288 8.240671 2.572460 5.939906 5.414891 6.784869 3.833630 9.076575 0.000000 8.004880 1.261244 5.611818 2.443387 7.269666 4.334885 5.496716 8.042385 2.553365 6.927145 2.937727 8.263664 1.499271 5.920632 2.572756 6.784732 5.414133 9.125970 3.833555 7.443819 0.000000 2.839359 10.063293 4.936843 7.446438 4.911995 8.935366 6.810544 2.469070 10.044040 3.824379 8.785956 1.414996 10.354274 4.327377 7.767504 6.279624 8.170730 2.813928 11.117590 2.501322 9.501104 0.000000 10.016701 2.840547 7.360971 4.937488 8.924286 4.911337 6.802022 10.043982 2.468664 8.769255 3.823946 10.342553 1.414976 7.725285 4.327566 8.162176 6.277836 11.142073 2.814369 9.463799 2.501873 11.654143 0.000000 2.448245 6.812752 1.270612 4.646907 3.798966 5.866167 4.338988 2.955225 6.523202 2.497609 5.478961 2.601009 6.803230 1.457150 4.591140 4.553984 5.530449 4.374115 7.551276 1.547451 6.133696 3.891957 8.022749 0.000000 6.834493 2.448354 4.621141 1.270527 5.877820 3.798803 4.344223 6.565677 2.954687 5.498361 2.497381 6.845000 2.601259 4.588887 1.457292 5.534287 4.553373 7.610306 4.373293 6.157299 1.547776 8.077536 3.892503 4.904950 0.000000 5.078037 10.978772 6.483046 8.223683 4.276185 8.876118 6.547819 2.467870 10.447657 3.850505 9.028852 2.823870 10.979305 4.975152 8.136879 5.641001 7.839208 1.412126 11.440405 4.321893 10.256296 2.434288 12.365284 5.242115 8.732519 0.000000 10.908617 5.079001 8.131277 6.482600 8.851294 4.274772 6.530596 10.423036 2.467447 8.994644 3.849216 10.940610 2.824123 8.082064 4.974024 7.821925 5.637023 11.437774 1.412140 10.196326 4.322074 12.333461 2.434669 8.663139 5.241657 12.773424 0.000000 4.247982 11.045726 6.193513 8.326253 5.131567 9.531926 7.278020 2.861275 10.865146 4.352954 9.520636 2.455598 11.262712 5.190279 8.534094 6.534150 8.620784 2.450865 11.916790 3.808262 10.435361 1.408767 12.608538 5.055354 8.950462 1.413327 13.192427 0.000000 10.980603 4.249293 8.230965 6.193664 9.512268 5.130131 7.264215 10.849841 2.860499 9.492429 4.351795 11.233286 2.455521 8.482066 5.189646 8.606874 6.530932 11.925849 2.450832 10.381217 3.808623 12.588400 1.408913 8.883242 5.055355 13.206385 1.413329 13.519449 0.000000 7.928136 9.060168 6.729453 7.169426 2.428340 4.189549 2.444291 4.833561 6.573993 3.778147 5.225691 6.166107 7.744930 4.466536 5.335583 1.424924 2.782478 4.922936 6.970958 6.680580 7.874661 7.276784 9.021276 5.907712 6.717188 6.262277 8.367893 7.327671 9.304774 0.000000 9.061351 7.924703 7.169662 6.720868 4.189889 2.429118 2.444427 6.577957 4.836731 5.227978 3.777172 7.747827 6.167403 5.337549 4.460267 2.782891 1.424613 6.978653 4.929866 7.876294 6.677843 9.025273 7.279835 6.718533 5.901716 8.375908 6.270002 9.311208 7.333156 2.441470 0.000000 9.042030 9.038918 7.515169 7.507609 3.704652 3.705196 2.820853 6.148453 6.149601 4.969448 4.967982 7.439333 7.439537 5.418155 5.412460 2.427739 2.427447 6.307544 6.310293 7.810807 7.808122 8.608888 8.610284 6.859686 6.854235 7.655287 7.658939 8.712764 8.715410 1.408643 1.408876 0.000000 6.033937 9.278878 5.664579 6.875174 1.020853 5.622392 3.258351 2.528312 7.645287 2.059362 6.187791 3.933549 8.534900 3.321005 5.744352 2.040415 4.375510 2.431896 8.375644 4.801542 8.251849 4.875987 9.910622 4.537715 6.840571 3.776770 9.773105 4.824606 10.475860 2.508562 4.682743 3.907389 0.000000 9.269329 6.031571 6.852267 5.661342 5.622589 1.020989 3.257831 7.653460 2.531372 6.187762 2.059806 8.537976 3.934113 5.734229 3.319143 4.375931 2.042052 8.396009 2.438592 8.245205 4.799897 9.918681 4.876975 6.827321 4.535497 9.795997 3.781768 10.492904 4.826952 4.684831 2.513210 3.911512 6.411007 0.000000 4.608336 6.186596 2.627585 4.223440 2.722760 3.771833 2.275790 3.501082 4.867756 2.152789 3.655798 4.002631 5.506212 1.089886 3.086909 2.831748 3.376218 4.702300 5.772812 3.550029 5.194760 5.417239 6.807790 2.176453 3.972162 5.951090 7.023893 6.255930 7.483847 4.193321 4.591607 4.902242 3.708785 4.721402 0.000000 6.229507 4.608011 4.239641 2.626854 3.794261 2.723620 2.291385 4.920363 3.501024 3.693354 2.153335 5.559796 4.002973 3.113806 1.089974 3.386734 2.832096 5.832096 4.701213 5.239270 3.550055 6.867473 5.417517 4.003468 2.176074 7.088485 5.950228 7.548815 6.255478 4.591183 4.184246 4.894288 4.741201 3.707006 2.477516 0.000000 5.846271 10.120047 6.289439 7.460227 2.571211 7.190302 4.843077 2.201995 9.038455 2.821220 7.563233 3.452887 9.756590 4.190869 6.862513 3.772561 6.025063 1.096346 9.921062 4.745128 9.233451 3.908127 11.162395 5.035327 7.722995 2.148090 11.304496 3.423151 11.877947 4.216926 6.390390 5.590130 1.867764 8.039261 4.905998 5.785632 0.000000 10.054876 5.845350 7.382854 6.285984 7.159569 2.568229 4.820115 9.005796 2.200911 7.524484 2.817761 9.712721 3.452395 6.809324 4.186764 6.002448 3.765339 9.905372 1.096252 9.175164 4.743513 11.122768 3.908450 7.659487 5.032159 11.289377 2.149347 11.851376 3.423878 6.378413 4.225459 5.592359 8.009462 1.879264 5.726024 4.902099 9.662653 0.000000 2.468415 10.279726 5.032848 7.765462 5.864730 9.631884 7.616533 3.443619 10.542369 4.673228 9.368522 2.153302 10.741293 4.932375 8.308378 7.197064 8.969100 3.908337 11.641728 2.654600 9.822234 1.095031 11.986216 4.190336 8.468701 3.439833 12.795114 2.190727 12.962960 8.255745 9.900941 9.561245 5.906415 10.623393 6.004172 7.486871 5.002559 11.711593 0.000000 10.237927 2.470651 7.680382 5.034570 9.624386 5.864422 7.610419 10.548953 3.443425 9.356268 4.673287 10.736662 2.153512 8.269242 4.933366 8.962860 7.195999 11.674181 3.908766 9.790092 2.655913 11.995088 1.095020 8.416943 4.191794 12.836752 3.440069 12.993331 2.190783 9.898100 8.258024 9.562405 10.619299 5.906709 7.429025 6.005167 11.758653 5.002819 12.251482 0.000000 6.151145 11.852755 7.556471 9.073712 4.913077 9.555125 7.213739 3.453434 11.242445 4.728058 9.793120 3.918865 11.818217 5.941187 8.936641 6.200364 8.445316 2.172363 12.209967 5.416663 11.114625 3.429696 13.218309 6.306526 9.577118 1.095155 13.566790 2.179498 14.040056 6.624110 8.844237 8.002290 4.247059 10.440194 6.866833 7.864633 2.454922 12.015873 4.353883 13.710261 0.000000 11.770550 6.152116 8.976115 7.555843 9.524669 4.911744 7.193614 11.207482 3.453177 9.751518 4.726791 11.767699 3.919110 8.876315 5.939887 8.424705 6.195935 12.196365 2.172454 11.043855 5.416799 13.172705 3.429983 9.500455 6.305923 13.554018 1.095158 14.011955 2.179466 8.834789 6.634197 8.007380 10.411123 4.253588 7.798383 6.865798 12.021347 2.457038 13.653965 4.353941 14.328251 0.000000 4.903610 11.965823 7.109559 9.242210 6.200020 10.619595 8.366041 3.955779 11.926269 5.447408 10.590027 3.447963 12.284833 6.258667 9.574706 7.600954 9.705734 3.443511 12.995118 4.679164 11.409592 2.178469 13.622190 6.027549 9.931145 2.181136 14.262115 1.094509 14.560981 8.343397 10.374623 9.736738 5.835637 11.582127 7.331676 8.594753 4.320669 12.942013 2.536991 13.971905 2.515460 15.090918 0.000000 11.892465 4.905241 9.140314 7.109976 10.597915 6.198495 8.351387 11.907255 3.955016 10.558619 5.446265 12.250211 3.447853 9.519055 6.258136 9.690752 7.597623 13.001618 3.443447 11.348907 4.679671 13.596673 2.178477 9.858339 6.027729 14.273381 2.181059 14.556911 1.094522 10.367820 8.349511 9.739922 11.563102 5.837891 8.527578 7.331296 12.967247 4.321692 13.935020 2.536829 15.117370 2.515276 15.591387 0.000000 8.160491 10.048289 7.300430 8.017693 2.670247 5.283889 3.429633 4.821802 7.660617 4.048170 6.297379 6.201803 8.813240 4.976350 6.324830 2.200280 3.876803 4.632855 8.058112 6.920115 8.885104 7.162425 10.102100 6.362277 7.666081 5.862416 9.451952 7.027828 10.396195 1.094681 3.439422 2.183817 2.309671 5.765332 4.902822 5.505906 3.811751 7.443679 8.187481 10.966279 6.083130 9.898402 7.981173 11.458728 0.000000 10.049363 8.155109 8.017531 7.286254 5.284201 2.671581 3.429684 7.664990 4.829976 6.299734 4.047786 8.816440 6.205739 6.326686 4.967164 3.877166 2.199974 8.066660 4.651852 8.886742 6.916180 10.106613 7.170418 7.667294 6.352856 9.461049 5.883027 10.403500 7.042446 3.439451 1.094640 2.184161 5.763185 2.316433 5.506097 4.888814 7.456736 3.839059 10.969516 8.193165 9.909283 6.109793 11.466540 7.997202 4.354576 0.000000 10.024111 10.019709 8.568665 8.556964 4.595770 4.596691 3.915126 7.005245 7.008877 5.919432 5.918211 8.334547 8.336210 6.452696 6.444983 3.427319 3.427070 7.016660 7.025026 8.788706 8.785206 9.442097 9.446339 7.892487 7.884612 8.305839 8.316075 9.438989 9.446715 2.172635 2.172889 1.094273 4.621176 4.626333 5.969159 5.957555 6.209257 6.219365 10.424015 10.427267 8.542367 8.555965 10.426484 10.435403 2.517939 2.518480 0.000000 0.2240274 0.0781887 0.0624178 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= 334 334 334 334 334 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 24753 NPrTT= 130003 LenC2= 19296 LenP2D= 58636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 1.74D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 330 330 330 330 330 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1424.38760353806 -1424.27383437120 0.113769166859 -1420.94016792637 3.333666444828 -1424.39218715990 -3.452019233532 -1424.84885570686 -0.456668546964 -1424.92235611327 -0.073500406407 -1424.94010955742 -0.017753444146 -1424.94306144160 -0.002951884177 -1424.94322745428 -0.000166012681 -1424.94330535732 -0.000077903046 -1424.94335751149 -0.000052154166 -1424.94339067754 -0.000033166049 -1424.94343011198 -0.000039434444 -1424.94343578390 -0.000005671919 -1424.94333689215 0.000098891751 -1424.94336891135 -0.000032019205 -1424.94336336636 0.000005544993 -1424.94336945768 -0.000006091313 -1424.94336964542 -0.000000187742 -1424.94336964856 -0.000000003139 -1424.94336964868 -0.000000000127 -1424.94336964866 0.000000000023 -1424.94336964879 -0.000000000133 -1424.94336965 23 1.419658802676e+03 -9.125834548117e+03 3.379642975739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390344 IEndB= 390344 NGot= 939524096 MDV= 939273243 LenX= 939273243 LenY= 939150302 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. -2.57140324e-01 5.16787593e+00 -6.83753180e-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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004203684 -0.079937790 0.027029655 0.030496946 -0.057716974 0.053759953 0.054827643 -0.048901675 -0.053118979 -0.064825227 -0.063368995 0.013418823 0.003906362 -0.007104002 -0.001226465 -0.007025985 -0.008931631 -0.003160154 0.000464446 0.008206210 0.000328765 0.013723981 0.005249714 -0.002509214 -0.014505228 0.003436257 0.004646209 -0.021803022 0.025491502 0.009837590 0.021694796 0.025249088 -0.007369620 0.003767662 -0.007183904 0.001281945 -0.001316672 -0.005226541 0.005946175 0.034567391 -0.016471774 -0.008344140 -0.028067488 -0.014754921 0.014168960 -0.000465796 -0.003855782 -0.000617321 -0.000837815 -0.004396295 -0.000542810 0.000615909 0.006971268 0.001484458 0.000255108 0.008970432 -0.002839329 0.005504331 0.075204251 -0.027335536 -0.030351785 0.053122776 -0.051086795 -0.004049988 -0.010034252 0.001425218 0.005913575 -0.008463862 0.003414810 -0.057329840 0.043665448 0.051768660 0.065658721 0.058022684 -0.013360297 -0.007544816 0.010382041 0.000169618 0.004882302 0.008104041 -0.007740065 -0.009865972 -0.007055831 0.000716949 0.010352324 -0.006847648 -0.001909394 -0.004682720 -0.005523757 -0.000758082 0.005059143 -0.005437436 0.000099413 -0.000570471 0.012796222 0.001069272 0.006698924 -0.002895465 0.000080026 -0.001590677 -0.001178589 -0.000559132 -0.006978360 0.003666226 0.000144939 0.003525147 0.001886369 -0.003599080 -0.002635188 0.004026963 -0.000746393 -0.002017973 0.003250561 -0.001594030 0.001663821 -0.000310447 -0.000076006 -0.001212846 -0.000526805 0.000894923 -0.002395274 0.001959236 0.000003456 0.001627210 0.001415943 -0.002092492 -0.003254178 -0.000689566 -0.000128819 0.002702898 -0.001051567 -0.001548274 -0.007211476 0.002677368 -0.000608046 0.006941706 0.002695619 0.001056677 -0.000107863 0.001415289 0.000123979 0.079937790 0.021811668 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1424.98205442736 -1424.98206748536 -0.000013058001 -1424.98206617953 0.000001305833 -1424.98206605439 0.000000125138 -1424.98205676224 0.000009292155 -1424.98207961073 -0.000022848489 -1424.98205374481 0.000025865916 -1424.98208910471 -0.000035359895 -1424.98209041519 -0.000001310483 -1424.98209044110 -0.000000025916 -1424.98209044359 -0.000000002482 -1424.98209044365 -0.000000000066 -1424.98209044364 0.000000000010 -1424.98209044372 -0.000000000077 -1424.98209044 14 1.418232264393e+03 -9.018798912307e+03 3.326823546380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390344 IEndB= 390344 NGot= 939524096 MDV= 939273243 LenX= 939273243 LenY= 939150302 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 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V V V V V V V V V V V V V V V V V V V V V V V V -18.766599 -18.766540 -18.746632 -18.746554 -14.073954 -14.073659 -14.026146 -10.018269 -10.018144 -9.993632 -9.993601 -9.990832 -9.990741 -9.978944 -9.978827 -9.958329 -9.958039 -9.955702 -9.944513 -9.944438 -9.943306 -9.942986 -9.940603 -9.940418 -9.940141 -9.940007 -9.933916 -9.933800 -9.931108 -9.931029 -9.908917 -9.908476 -0.963637 -0.963604 -0.943769 -0.930014 -0.929870 -0.918014 -0.872590 -0.816474 -0.812652 -0.767849 -0.764614 -0.753004 -0.725942 -0.715605 -0.703796 -0.694727 -0.692164 -0.656536 -0.639064 -0.623062 -0.603121 -0.589563 -0.586046 -0.574140 -0.572787 -0.554884 -0.550934 -0.525117 -0.512427 -0.503742 -0.485190 -0.478772 -0.474803 -0.474113 -0.458328 -0.455565 -0.445004 -0.431882 -0.431481 -0.420704 -0.419907 -0.418687 -0.410510 -0.405968 -0.404487 -0.393367 -0.391233 -0.389492 -0.387599 -0.381058 -0.372837 -0.365133 -0.362116 -0.356222 -0.354445 -0.352143 -0.348932 -0.338602 -0.334522 -0.332855 -0.329563 -0.327759 -0.318507 -0.309860 -0.290863 -0.289168 -0.257210 -0.255102 -0.254919 -0.246169 -0.241168 -0.223937 -0.223811 -0.213040 -0.202482 -0.187764 -0.187387 -0.142027 -0.141323 -0.089269 -0.088582 -0.076901 -0.064603 -0.050489 -0.050412 -0.011615 -0.006859 0.014821 0.023742 0.038753 0.040451 0.063186 0.067297 0.083288 0.086724 0.094368 0.103929 0.106163 0.110044 0.111134 0.115291 0.120155 0.122506 0.131082 0.136510 0.139924 0.143960 0.152308 0.155273 0.157203 0.163581 0.173113 0.175082 0.176098 0.181548 0.188398 0.196703 0.198677 0.203074 0.205974 0.208065 0.217780 0.225725 0.233254 0.234285 0.238501 0.239651 0.245584 0.248599 0.248835 0.257489 0.265085 0.267717 0.274450 0.278301 0.283469 0.283912 0.290050 0.292308 0.293933 0.300180 0.301866 0.308377 0.309148 0.316004 0.320395 0.321377 0.325270 0.328035 0.330023 0.336322 0.339666 0.340225 0.340885 0.344978 0.349187 0.350425 0.352730 0.354823 0.357823 0.362547 0.364861 0.370378 0.373286 0.375468 0.377531 0.383093 0.391767 0.393652 0.396046 0.400540 0.404800 0.411012 0.412123 0.415427 0.419907 0.422616 0.427994 0.436993 0.439547 0.455726 0.463374 0.470840 0.471404 0.475348 0.478132 0.490506 0.497467 0.503993 0.516212 0.516963 0.520496 0.524380 0.533420 0.536557 0.545138 0.552784 0.557480 0.558936 0.565442 0.569525 0.571636 0.577915 0.590611 0.597063 0.600325 0.604468 0.617838 0.620158 0.624358 0.634106 0.655205 0.661413 0.683896 0.687059 0.687778 0.695979 0.701162 0.712821 0.719190 0.737704 0.740544 0.741205 0.752436 0.792663 0.794671 0.830255 0.831972 0.834885 0.844575 0.845393 0.858215 0.859511 0.863330 0.866252 0.884287 0.894077 0.898898 0.906093 0.909592 0.917371 0.922049 0.928327 0.941536 0.954081 0.957719 0.960639 0.974325 0.989808 1.004432 1.007129 1.012632 1.029518 1.033001 1.054423 1.081862 1.091469 1.101548 1.120091 1.121471 1.123689 1.137558 1.138811 1.144491 1.161096 1.171654 1.183043 1.204394 1.207424 1.229032 1.238074 1.254544 1.289590 1.294386 1.346089 1.375431 1.416724 1.442541 1.453948 1.473143 1.476130 1.542037 1.670742 1.685111 1.713534 1.744898 22.225965 22.253467 22.324436 22.444315 22.454487 22.462556 22.511296 22.550371 22.551512 22.553303 22.555324 22.579762 22.588738 22.604186 22.609705 22.612259 22.666906 22.667016 22.679789 22.682551 22.698983 22.732902 22.740874 22.764648 22.767493 31.474858 31.499143 31.551246 41.536810 41.539006 41.558581 41.574675 29.116612 29.116612 29.117001 29.117006 22.044453 22.044461 22.044537 15.956835 15.956897 15.954053 15.954070 15.955934 15.955928 15.954759 15.954741 15.953302 15.953277 15.956049 15.954419 15.954447 15.954171 15.954168 15.955463 15.955466 15.952223 15.952223 15.955434 15.955440 15.953875 15.953886 15.951825 15.951779 2.579620 2.579981 1.852211 2.709254 2.714250 1.898762 1.896450 1.539976 1.566925 1.681973 1.620250 1.605328 1.660622 1.661547 1.714575 1.680757 1.696165 1.696596 1.728730 1.626909 1.745458 1.461950 1.546150 1.619157 1.558534 1.524826 1.633502 1.613632 1.326130 1.279889 1.616475 1.224778 1.500684 1.448760 1.498903 1.593569 1.572253 1.488076 1.336206 1.382789 1.465859 1.436139 1.297205 1.368167 1.211676 1.152348 1.438869 1.503340 1.565261 1.615796 1.403580 1.884399 1.761590 2.042299 2.028784 1.315328 1.200759 1.280110 1.785967 1.757799 1.576465 1.582677 1.686361 1.688699 1.305365 1.289733 1.477868 1.319529 1.302431 1.897551 1.419150 2.461490 2.463271 1.623284 1.625629 2.372656 2.364751 1.939779 1.906630 1.505682 1.589466 1.561158 1.597510 1.656729 1.653231 1.864461 1.926340 1.388238 1.456426 1.822419 1.786306 1.980624 1.442038 1.315255 1.330815 1.278786 1.725591 1.326421 1.895350 1.428248 1.393425 2.037081 1.778289 1.327775 1.309020 2.133668 1.603150 1.442239 1.529403 1.607185 1.527099 2.218501 1.803537 1.844700 1.711663 1.555718 1.311836 1.484001 1.086311 1.606030 1.477382 1.356488 1.434659 1.555875 1.706440 1.196331 1.397382 1.719212 1.399375 1.562479 1.615025 1.860118 1.749976 1.425569 1.709400 1.604100 1.740115 1.870714 1.774915 1.746629 1.715932 1.890604 1.682793 1.630120 1.821854 1.767910 1.839618 1.910448 1.822552 1.592993 1.524165 1.651871 1.716843 1.769285 1.989864 1.530328 1.529932 1.755425 1.716288 1.660315 1.530122 1.621371 2.023339 1.990133 1.664425 2.041739 2.364897 2.150119 1.898282 1.743155 1.956304 1.951644 1.980910 1.819946 2.129715 1.885767 2.001732 1.969566 1.910888 2.140321 2.425927 2.069619 2.649789 1.792995 1.880999 2.594753 1.985426 2.203535 2.488733 2.922709 2.384765 1.982991 2.719930 2.346261 2.521203 2.209475 2.069144 2.123525 1.969860 2.345102 1.914087 2.356501 2.113272 2.315358 2.729808 3.101457 3.247839 2.518466 2.472605 2.569400 1.880854 2.301922 2.268738 2.585349 2.629956 2.724835 2.573350 2.279502 2.456640 2.482184 2.492094 2.461103 2.378178 2.393931 2.154270 2.275546 2.517471 2.595904 2.568609 2.578060 2.566932 2.228927 2.398786 2.904050 2.630004 2.576816 2.604361 2.770008 2.690743 2.734071 2.666558 2.834715 2.958919 2.787179 2.798727 2.888781 2.777076 2.828999 2.853521 2.763916 2.762827 2.759852 2.901918 2.739771 2.903428 2.778566 2.885921 3.022563 2.890923 2.613389 2.802259 2.679462 2.866898 2.663211 2.768993 2.938348 3.029158 3.069956 2.863527 2.944707 2.694675 2.698438 2.757346 2.777686 3.752171 2.953988 2.946424 2.957342 2.954664 3.289173 3.785352 4.044399 5.140129 5.155175 5.167454 5.220345 57.414943 57.416543 57.408779 57.409161 57.410768 57.410581 57.399092 57.405906 57.404736 57.404272 57.408170 57.409853 57.408445 57.394684 57.394890 57.393837 57.395696 57.396213 57.401801 57.402696 57.385770 57.392131 57.391663 57.380565 57.379519 80.071159 80.071100 80.070456 105.843969 105.843363 105.842533 105.840870 1.418232264393D+03 PT20568.600S 2018-03-21T04:38:47.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O N N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.100546 -0.105442 -0.126333 -0.116117 -0.487493 -0.503427 -0.118351 0.215754 0.191049 0.363547 0.402518 0.226084 0.233985 -0.395692 -0.451606 0.245675 0.249652 -0.340720 -0.391803 -0.135289 -0.154737 -0.378343 -0.376373 -0.018911 0.018010 -0.266060 -0.238249 -0.226749 -0.227586 -0.419214 -0.419874 -0.108480 0.310717 0.319676 0.328554 0.313074 0.194621 0.243519 0.283034 0.281382 0.238259 0.239183 0.244694 0.244812 0.238135 0.240691 0.240773 0.00000 -14.07366 -14.02615 -10.01827 -10.01814 -9.99363 -9.99360 -9.99083 -9.99074 -9.97894 -9.97883 -9.95833 -9.95804 -9.95570 -9.94451 -9.94444 -9.94331 -9.94299 -9.94060 -9.94042 -9.94014 -9.94001 -9.93392 -9.93380 -9.93111 -9.93103 -9.90892 -9.90848 -0.96364 -0.96360 -0.94377 -0.93001 -0.92987 -0.91801 -0.87259 -0.81647 -0.81265 -0.76785 -0.76461 -0.75300 -0.72594 -0.71561 -0.70380 -0.69473 -0.69216 -0.65654 -0.63906 -0.62306 -0.60312 -0.58956 -0.58605 -0.57414 -0.57279 -0.55488 -0.55093 -0.52512 -0.51243 -0.50374 -0.48519 -0.47877 -0.47480 -0.47411 -0.45833 -0.45557 -0.44500 -0.43188 -0.43148 -0.42070 -0.41991 -0.41869 -0.41051 -0.40597 -0.40449 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13258 0.85907 0.98367 0.86437 1.32182 1.05897 0.96930 0.39723 0.22658 0.32362 1.13258 0.85907 0.98369 0.86436 1.31438 1.05263 0.98306 0.39446 0.23114 0.32188 1.13259 0.85907 0.98345 0.86751 1.19299 1.19293 0.95836 0.32808 0.33205 0.32196 1.13259 0.85907 0.98346 0.86741 1.19668 1.18161 0.96603 0.33289 0.33222 0.31703 1.15908 0.83115 0.81665 0.77152 0.98174 0.98329 1.16563 0.16240 0.13564 0.46780 1.15908 0.83115 0.81657 0.77152 0.98100 0.98657 1.16313 0.16161 0.14256 0.46368 1.15958 0.83043 0.87320 0.73519 0.91080 1.16382 0.90331 -0.11925 0.32314 0.32188 1.17434 0.81375 0.74989 0.50999 0.88851 0.90863 0.80733 -0.08087 -0.14640 0.11597 1.17434 0.81375 0.74993 0.50983 0.88654 0.90275 0.81547 -0.07583 -0.12628 0.09206 1.17441 0.81389 0.76553 0.34864 0.93037 0.82899 0.79920 -0.15878 -0.01722 0.16991 1.17441 0.81389 0.76560 0.34820 0.92692 0.82802 0.80362 -0.15279 -0.01365 0.15796 1.17434 0.81376 0.75120 0.49413 0.91507 0.89181 0.80462 -0.03609 -0.24574 0.15540 1.17434 0.81376 0.75122 0.49390 0.91345 0.88726 0.81088 -0.03622 -0.22411 0.13369 1.17430 0.81394 0.74841 0.57214 0.95881 0.88914 0.79746 0.16338 0.10190 0.23055 1.17430 0.81395 0.74847 0.57066 0.95725 0.88641 0.80148 0.16384 0.11035 0.22502 1.17437 0.81416 0.77484 0.25367 0.84072 0.91612 0.80238 -0.08991 0.08624 0.18049 1.17437 0.81417 0.77488 0.25353 0.83987 0.91703 0.80236 -0.09060 0.08615 0.18203 1.17435 0.81402 0.74919 0.54724 0.91113 0.90552 0.80625 0.06316 0.18228 0.19818 1.17435 0.81402 0.74925 0.54737 0.90952 0.89903 0.81421 0.07087 0.18952 0.18538 1.17461 0.81365 0.78896 0.42655 0.92178 0.83876 0.70898 0.28202 0.07733 0.16825 1.17461 0.81365 0.78896 0.42640 0.91850 0.83110 0.71985 0.27789 0.08185 0.16625 1.17440 0.81397 0.75750 0.57181 0.90449 0.94086 0.76003 0.06190 0.19501 0.19147 1.17440 0.81397 0.75750 0.57171 0.90224 0.93114 0.77190 0.06538 0.19547 0.18737 1.17456 0.81379 0.78474 0.38162 0.87376 0.88338 0.73605 0.05698 0.07939 0.16086 1.17456 0.81379 0.78482 0.38147 0.87325 0.87575 0.74396 0.05887 0.08391 0.15413 1.17443 0.81409 0.75751 0.53888 0.91435 0.90420 0.77951 0.08269 0.07074 0.21572 1.17443 0.81409 0.75758 0.53857 0.91113 0.89587 0.79104 0.08072 0.07655 0.21098 1.17441 0.81413 0.75614 0.53604 0.93672 0.89114 0.77858 0.14888 0.01122 0.18631 1.17441 0.81413 0.75616 0.53598 0.93421 0.88449 0.78765 0.15184 0.02233 0.17228 1.17429 0.81418 0.74566 0.53530 0.93547 0.89450 0.81270 0.16397 0.06407 0.26593 1.17429 0.81419 0.74563 0.53542 0.93523 0.89463 0.81286 0.16232 0.06565 0.26606 1.17444 0.81415 0.76187 0.49592 0.91382 0.95245 0.73010 -0.07136 0.11903 0.22536 0.49795 0.18949 0.49767 0.18922 0.50311 0.17646 0.50350 0.17892 0.51958 0.27683 0.51935 0.27535 0.50860 0.19715 0.50862 0.19733 0.51509 0.24796 0.51508 0.24794 0.51435 0.24045 0.51436 0.24054 0.51314 0.25259 0.51310 0.25216 0.51405 0.24240 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 O O O O N N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.137208 -0.137248 -0.168984 -0.169004 -0.474886 -0.476860 -0.102110 0.258861 0.257434 0.345065 0.347810 0.281502 0.281834 -0.450021 -0.451719 0.246916 0.246217 -0.351327 -0.353531 -0.200890 -0.199071 -0.371429 -0.371081 0.054870 0.055482 -0.252129 -0.250963 -0.233592 -0.233491 -0.406075 -0.406272 -0.115776 0.312562 0.313113 0.320433 0.317573 0.203590 0.205303 0.294254 0.294058 0.236949 0.236974 0.245196 0.245106 0.234274 0.234746 0.243545 0.00000 -7.21512553e-02 6.04297082e+00 -1.92436851e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1834 15.3597 -0.4891 15.3686 -115.9445 -189.4031 -199.3559 0.1433 -20.0223 3.8085 52.2900 -21.1686 -31.1213 0.1433 -20.0223 3.8085 -9.5023 241.9150 -149.3332 -0.9202 80.1730 -35.9641 -11.6422 36.0528 -49.6344 27.8977 -12727.6637 -4936.5215 -1111.1670 -39.4941 -1078.3605 -55.3953 79.0285 -469.8189 78.0144 -3471.2655 -3049.8688 -1230.1219 32.8265 -368.0123 15.0575 0 -1424.9820904 6.356E-9 9.892E-6 38.8763106,-15.7383518,-23.1379588,0.1065437,-14.8860784,2.8315533 C01 [X(C25H15N3O4)] -0.0721513 6.0429708 -0.1924369 @ -0.000005810 -0.000016099 0.000002598 0.000012865 -0.000026302 0.000010057 -0.000007951 0.000000708 0.000005883 -0.000000138 0.000004288 -0.000005045 -0.000010553 -0.000005964 0.000007452 -0.000007080 -0.000014810 0.000002113 -0.000011683 -0.000001973 -0.000001926 -0.000010809 -0.000011290 0.000001950 -0.000002192 0.000017257 0.000006803 0.000015257 0.000028254 -0.000009309 0.000000736 -0.000000039 -0.000025433 -0.000017840 -0.000004930 0.000006100 0.000013376 -0.000011492 -0.000007902 0.000013002 -0.000021487 -0.000000219 0.000001881 0.000013724 0.000007633 0.000018923 -0.000000236 -0.000013837 -0.000000257 0.000007873 0.000018591 0.000004569 0.000014554 0.000006772 -0.000006519 -0.000013893 0.000002337 0.000008566 0.000019948 0.000003194 -0.000018187 0.000041486 -0.000003466 0.000019215 -0.000009915 -0.000004397 -0.000014127 -0.000004875 0.000002136 0.000001828 -0.000001636 0.000003695 0.000004111 -0.000014325 0.000000345 -0.000013659 -0.000017389 -0.000001051 0.000005857 -0.000003686 -0.000005150 -0.000000752 0.000020304 0.000015520 0.000003737 0.000009265 -0.000005660 0.000001436 0.000004624 -0.000000947 -0.000000371 -0.000010305 -0.000011298 -0.000007149 0.000002463 -0.000003474 -0.000003524 -0.000006129 0.000008044 -0.000011851 -0.000000150 -0.000011948 -0.000001472 0.000006582 0.000006089 0.000001471 0.000003225 0.000004779 0.000007859 -0.000001330 0.000000562 0.000016153 0.000000596 -0.000004288 -0.000003728 0.000001618 0.000007582 0.000001859 0.000001785 -0.000001404 0.000002531 0.000002634 0.000005590 -0.000000458 -0.000000047 -0.000004192 -0.000001191 0.000000056 0.000002398 -0.000000990 -0.000002369 -0.000005500 -0.000000672 -0.000002286 -0.000005534 0.000001085 0.000001606 -0.000000998 0.000002644 0.000000109 -0.000005247 406.2851999999997 AuxInfo=1/0/N:26,27,28,29,32,18,19,22,23,30,31,14,15,8,9,12,13,10,11,24,25,16,17,20,21,5,6,7,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(29,30)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.2,29.1,30.1,31.1,32.1/rA:47O1O1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s5s8;s6s9;s8;s9;s10;s11;s5s7;s6s7;s8;s9;s1s12;s2s13;s12;s13;s3s14s20;s4s15s21;s18;s19;s22s26;s23s27;s16;s17;s30s31;s5;s6;s14;s15;s18;s19;s22;s23;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000276846 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C25H15N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 406.2851999999997 0 1 AuxInfo=1/0/N:26,27,28,29,32,18,19,22,23,30,31,14,15,8,9,12,13,10,11,24,25,16,17,20,21,5,6,7,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(29,30)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.2,29.1,30.1,31.1,32.1/rA:47O1O1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s5s8;s6s9;s8;s9;s10;s11;s5s7;s6s7;s8;s9;s1s12;s2s13;s12;s13;s3s14s20;s4s15s21;s18;s19;s22s26;s23s27;s16;s17;s30s31;s5;s6;s14;s15;s18;s19;s22;s23;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31282.inp" -scrdir="/scratch/" chk=000276846-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 000276846 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000103 0.000028 0.101234 0.025054 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.905354e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2848.7610408558 350 828 350 109 109 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 47 47 47 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 0 406.2851999999997 AuxInfo=1/0/N:26,27,28,29,32,18,19,22,23,30,31,14,15,8,9,12,13,10,11,24,25,16,17,20,21,5,6,7,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(29,30)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.2,29.1,30.1,31.1,32.1/rA:47O1O1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s5s8;s6s9;s8;s9;s10;s11;s5s7;s6s7;s8;s9;s1s12;s2s13;s12;s13;s3s14s20;s4s15s21;s18;s19;s22s26;s23s27;s16;s17;s30s31;s5;s6;s14;s15;s18;s19;s22;s23;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.416612 0.000000 2.829731 6.189055 0.000000 6.243888 2.829813 4.442201 0.000000 5.593670 8.306054 4.843922 5.969408 0.000000 8.299851 5.593025 5.947951 4.843634 4.773778 0.000000 6.673616 6.675043 4.883471 4.893478 2.387458 2.386393 0.000000 3.703026 8.837486 4.225791 6.218985 2.446611 6.700458 4.448975 0.000000 8.803733 3.702637 6.154494 4.225167 6.690224 2.446598 4.440349 8.136540 0.000000 4.198349 7.843383 3.653615 5.395224 1.404838 5.243017 3.012206 1.492175 6.752422 0.000000 7.834521 4.197932 5.359258 3.653319 5.242043 1.405077 3.009816 6.766366 1.491761 5.374171 0.000000 2.415035 8.911234 3.761040 6.339262 3.753946 7.556533 5.475893 1.429889 8.670411 2.520472 7.413783 0.000000 8.881570 2.415105 6.269066 3.761195 7.550752 3.753752 5.470487 8.679366 1.429719 7.405146 2.520345 9.035115 0.000000 3.726141 6.804360 2.391083 4.554124 2.458060 4.765777 2.957106 2.508765 5.876468 1.385679 4.637618 2.912756 6.412014 0.000000 6.821795 3.726267 4.537939 2.391148 4.775658 2.457947 2.962389 5.911381 2.508234 4.654898 1.385476 6.445124 2.913015 3.880765 0.000000 6.658611 7.927700 5.367399 5.901239 1.407092 3.626060 1.360274 3.817883 5.793249 2.558767 4.364440 5.055922 6.826045 3.098903 4.223384 0.000000 7.926644 6.657885 5.892593 5.367118 3.626857 1.407186 1.360417 5.801463 3.816150 4.366993 2.557733 6.831473 5.054760 4.220267 3.097921 2.340171 0.000000 4.857976 9.938051 5.644627 7.239936 2.867090 7.487337 5.144686 1.420820 9.137988 2.557851 7.702296 2.443451 9.748991 3.811209 6.888225 4.233282 6.430711 0.000000 9.881118 4.858409 7.161441 5.643709 7.465262 2.865866 5.128271 9.118358 1.420770 7.672905 2.556488 9.717827 2.443875 6.840098 3.809768 6.414716 4.229236 10.088458 0.000000 1.261305 8.009370 2.443144 5.665871 4.335266 7.265785 5.496348 2.553870 8.014382 2.938016 6.921317 1.499289 8.240671 2.572460 5.939906 5.414891 6.784870 3.833630 9.076575 0.000000 8.004879 1.261243 5.611818 2.443387 7.269665 4.334885 5.496716 8.042385 2.553365 6.927145 2.937728 8.263665 1.499272 5.920632 2.572756 6.784733 5.414133 9.125971 3.833556 7.443819 0.000000 2.839360 10.063294 4.936844 7.446439 4.911995 8.935366 6.810544 2.469070 10.044041 3.824379 8.785957 1.414996 10.354275 4.327377 7.767504 6.279624 8.170730 2.813928 11.117591 2.501323 9.501105 0.000000 10.016700 2.840546 7.360971 4.937488 8.924286 4.911337 6.802023 10.043982 2.468663 8.769255 3.823945 10.342553 1.414976 7.725284 4.327566 8.162176 6.277836 11.142073 2.814369 9.463798 2.501873 11.654143 0.000000 2.448245 6.812753 1.270613 4.646908 3.798966 5.866167 4.338987 2.955224 6.523203 2.497608 5.478962 2.601008 6.803230 1.457149 4.591140 4.553984 5.530449 4.374114 7.551277 1.547450 6.133697 3.891957 8.022750 0.000000 6.834493 2.448354 4.621141 1.270527 5.877820 3.798803 4.344223 6.565677 2.954687 5.498362 2.497382 6.845001 2.601259 4.588887 1.457292 5.534288 4.553373 7.610307 4.373294 6.157299 1.547775 8.077537 3.892502 4.904950 0.000000 5.078037 10.978772 6.483047 8.223683 4.276185 8.876118 6.547819 2.467870 10.447658 3.850505 9.028853 2.823869 10.979305 4.975153 8.136879 5.641001 7.839208 1.412126 11.440405 4.321893 10.256296 2.434288 12.365284 5.242115 8.732520 0.000000 10.908616 5.079001 8.131277 6.482599 8.851294 4.274772 6.530596 10.423036 2.467447 8.994644 3.849215 10.940610 2.824122 8.082064 4.974024 7.821925 5.637023 11.437774 1.412140 10.196325 4.322074 12.333461 2.434669 8.663139 5.241656 12.773424 0.000000 4.247983 11.045726 6.193514 8.326253 5.131567 9.531926 7.278020 2.861275 10.865147 4.352954 9.520636 2.455598 11.262712 5.190280 8.534094 6.534150 8.620784 2.450864 11.916790 3.808263 10.435361 1.408767 12.608539 5.055354 8.950463 1.413326 13.192427 0.000000 10.980603 4.249293 8.230964 6.193664 9.512268 5.130131 7.264215 10.849841 2.860499 9.492429 4.351794 11.233285 2.455521 8.482066 5.189646 8.606874 6.530932 11.925848 2.450831 10.381216 3.808623 12.588400 1.408913 8.883242 5.055354 13.206385 1.413329 13.519449 0.000000 7.928135 9.060168 6.729453 7.169425 2.428340 4.189549 2.444291 4.833561 6.573994 3.778147 5.225691 6.166106 7.744930 4.466536 5.335582 1.424923 2.782478 4.922936 6.970958 6.680580 7.874661 7.276784 9.021276 5.907712 6.717188 6.262277 8.367893 7.327670 9.304774 0.000000 9.061351 7.924703 7.169662 6.720867 4.189889 2.429118 2.444427 6.577957 4.836731 5.227979 3.777172 7.747827 6.167402 5.337549 4.460267 2.782891 1.424613 6.978654 4.929866 7.876295 6.677844 9.025273 7.279835 6.718533 5.901716 8.375908 6.270001 9.311208 7.333155 2.441471 0.000000 9.042030 9.038917 7.515169 7.507608 3.704652 3.705196 2.820853 6.148453 6.149601 4.969448 4.967982 7.439333 7.439536 5.418155 5.412460 2.427739 2.427446 6.307544 6.310293 7.810807 7.808122 8.608888 8.610283 6.859685 6.854235 7.655287 7.658939 8.712764 8.715409 1.408643 1.408876 0.000000 6.033936 9.278878 5.664579 6.875173 1.020853 5.622392 3.258351 2.528312 7.645288 2.059362 6.187792 3.933548 8.534900 3.321005 5.744352 2.040415 4.375510 2.431896 8.375644 4.801542 8.251850 4.875986 9.910623 4.537715 6.840571 3.776770 9.773105 4.824606 10.475859 2.508562 4.682744 3.907389 0.000000 9.269329 6.031571 6.852268 5.661342 5.622589 1.020989 3.257832 7.653461 2.531373 6.187763 2.059806 8.537977 3.934113 5.734229 3.319143 4.375932 2.042052 8.396010 2.438592 8.245206 4.799897 9.918681 4.876976 6.827321 4.535498 9.795997 3.781768 10.492904 4.826952 4.684831 2.513209 3.911511 6.411007 0.000000 4.608335 6.186596 2.627585 4.223440 2.722760 3.771833 2.275791 3.501082 4.867757 2.152789 3.655799 4.002631 5.506212 1.089885 3.086909 2.831749 3.376219 4.702299 5.772813 3.550028 5.194760 5.417239 6.807791 2.176452 3.972163 5.951090 7.023893 6.255930 7.483847 4.193321 4.591608 4.902242 3.708785 4.721403 0.000000 6.229507 4.608011 4.239641 2.626854 3.794260 2.723619 2.291385 4.920364 3.501024 3.693354 2.153336 5.559796 4.002972 3.113806 1.089973 3.386734 2.832095 5.832096 4.701212 5.239270 3.550055 6.867474 5.417517 4.003468 2.176074 7.088485 5.950227 7.548815 6.255477 4.591183 4.184246 4.894288 4.741202 3.707006 2.477517 0.000000 5.846271 10.120047 6.289440 7.460227 2.571210 7.190301 4.843076 2.201995 9.038455 2.821220 7.563233 3.452888 9.756589 4.190870 6.862513 3.772561 6.025062 1.096347 9.921062 4.745129 9.233451 3.908128 11.162395 5.035327 7.722995 2.148091 11.304495 3.423151 11.877947 4.216926 6.390390 5.590130 1.867763 8.039260 4.905998 5.785632 0.000000 10.054876 5.845349 7.382854 6.285984 7.159569 2.568229 4.820115 9.005796 2.200912 7.524484 2.817760 9.712721 3.452395 6.809324 4.186764 6.002448 3.765340 9.905372 1.096252 9.175164 4.743514 11.122768 3.908450 7.659487 5.032159 11.289377 2.149347 11.851376 3.423878 6.378413 4.225458 5.592358 8.009462 1.879264 5.726024 4.902098 9.662653 0.000000 2.468415 10.279726 5.032849 7.765462 5.864730 9.631884 7.616533 3.443618 10.542369 4.673228 9.368523 2.153302 10.741293 4.932375 8.308378 7.197063 8.969100 3.908337 11.641729 2.654601 9.822234 1.095031 11.986216 4.190336 8.468701 3.439833 12.795114 2.190727 12.962959 8.255744 9.900942 9.561245 5.906414 10.623394 6.004172 7.486871 5.002560 11.711593 0.000000 10.237927 2.470651 7.680382 5.034570 9.624386 5.864422 7.610419 10.548954 3.443425 9.356269 4.673288 10.736662 2.153513 8.269242 4.933367 8.962861 7.196000 11.674181 3.908766 9.790092 2.655913 11.995089 1.095020 8.416944 4.191794 12.836753 3.440069 12.993332 2.190783 9.898101 8.258024 9.562405 10.619299 5.906710 7.429026 6.005168 11.758653 5.002819 12.251483 0.000000 6.151145 11.852755 7.556472 9.073712 4.913078 9.555125 7.213739 3.453434 11.242446 4.728058 9.793120 3.918865 11.818217 5.941187 8.936641 6.200364 8.445316 2.172363 12.209968 5.416664 11.114626 3.429696 13.218309 6.306526 9.577119 1.095155 13.566790 2.179498 14.040056 6.624109 8.844237 8.002290 4.247059 10.440194 6.866834 7.864633 2.454922 12.015873 4.353883 13.710262 0.000000 11.770550 6.152116 8.976115 7.555843 9.524670 4.911745 7.193615 11.207483 3.453177 9.751518 4.726791 11.767699 3.919110 8.876316 5.939887 8.424706 6.195936 12.196366 2.172454 11.043855 5.416800 13.172705 3.429983 9.500455 6.305923 13.554019 1.095159 14.011956 2.179466 8.834790 6.634197 8.007380 10.411124 4.253589 7.798384 6.865798 12.021347 2.457039 13.653966 4.353941 14.328252 0.000000 4.903611 11.965823 7.109560 9.242210 6.200020 10.619595 8.366040 3.955778 11.926270 5.447408 10.590028 3.447963 12.284833 6.258667 9.574705 7.600953 9.705734 3.443510 12.995118 4.679164 11.409593 2.178469 13.622190 6.027548 9.931146 2.181135 14.262114 1.094508 14.560981 8.343396 10.374624 9.736737 5.835636 11.582127 7.331676 8.594753 4.320669 12.942013 2.536991 13.971906 2.515460 15.090918 0.000000 11.892464 4.905241 9.140313 7.109975 10.597914 6.198494 8.351387 11.907254 3.955015 10.558618 5.446264 12.250211 3.447853 9.519054 6.258135 9.690752 7.597623 13.001618 3.443447 11.348906 4.679671 13.596673 2.178477 9.858339 6.027729 14.273381 2.181059 14.556911 1.094522 10.367820 8.349510 9.739922 11.563102 5.837891 8.527578 7.331296 12.967246 4.321692 13.935020 2.536828 15.117370 2.515276 15.591387 0.000000 8.160491 10.048289 7.300430 8.017692 2.670247 5.283888 3.429632 4.821802 7.660618 4.048170 6.297379 6.201803 8.813239 4.976350 6.324829 2.200279 3.876803 4.632855 8.058112 6.920115 8.885104 7.162425 10.102100 6.362276 7.666081 5.862416 9.451952 7.027827 10.396195 1.094681 3.439423 2.183818 2.309671 5.765332 4.902821 5.505906 3.811751 7.443679 8.187481 10.966279 6.083129 9.898403 7.981172 11.458728 0.000000 10.049362 8.155108 8.017531 7.286254 5.284200 2.671581 3.429683 7.664989 4.829977 6.299734 4.047785 8.816440 6.205739 6.326685 4.967164 3.877166 2.199973 8.066659 4.651852 8.886741 6.916180 10.106612 7.170418 7.667293 6.352856 9.461049 5.883026 10.403500 7.042445 3.439451 1.094639 2.184161 5.763185 2.316433 5.506097 4.888814 7.456736 3.839058 10.969516 8.193166 9.909283 6.109794 11.466539 7.997202 4.354576 0.000000 10.024111 10.019708 8.568665 8.556964 4.595770 4.596690 3.915125 7.005245 7.008877 5.919432 5.918211 8.334547 8.336209 6.452696 6.444983 3.427319 3.427070 7.016660 7.025026 8.788706 8.785206 9.442097 9.446339 7.892486 7.884612 8.305840 8.316075 9.438989 9.446715 2.172635 2.172890 1.094273 4.621176 4.626333 5.969159 5.957555 6.209257 6.219365 10.424015 10.427267 8.542367 8.555966 10.426484 10.435403 2.517939 2.518480 0.000000 C25H15N3O4 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 0 406.2851999999997 AuxInfo=1/0/N:26,27,28,29,32,18,19,22,23,30,31,14,15,8,9,12,13,10,11,24,25,16,17,20,21,5,6,7,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(29,30)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.2,29.1,30.1,31.1,32.1/rA:47O1O1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s5s8;s6s9;s8;s9;s10;s11;s5s7;s6s7;s8;s9;s1s12;s2s13;s12;s13;s3s14s20;s4s15s21;s18;s19;s22s26;s23s27;s16;s17;s30s31;s5;s6;s14;s15;s18;s19;s22;s23;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2240274 0.0781887 0.0624178 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= 24753 NPrTT= 130003 LenC2= 19296 LenP2D= 58636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 1.74D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 330 330 330 330 330 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1424.39553042971 -1424.24024464233 0.155285787378 -1421.69669320212 2.543551440213 -1424.32890522675 -2.632212024627 -1424.84888352188 -0.519978295139 -1424.94162712143 -0.092743599545 -1424.97526709557 -0.033639974145 -1424.98155613112 -0.006289035548 -1424.98225930833 -0.000703177207 -1424.98233234436 -0.000073036031 -1424.98234280600 -0.000010461643 -1424.98210741563 0.000235390367 -1424.98198174966 0.000125665973 -1424.98214560745 -0.000163857788 -1424.98214976286 -0.000004155410 -1424.98215450673 -0.000004743875 -1424.98215479046 -0.000000283728 -1424.98215480758 -0.000000017115 -1424.98215480908 -0.000000001504 -1424.98215480966 -0.000000000580 -1424.98215480970 -0.000000000038 -1424.98215480976 -0.000000000064 -1424.98215481 22 1.418231781763e+03 -9.018797878629e+03 3.326822901200e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 390916 IEndB= 390916 NGot= 939524096 MDV= 939272671 LenX= 939272671 LenY= 939149730 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523272 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= 640000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.63D-14 1.00D-09 XBig12= 2.33D+03 3.06D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.63D-14 1.00D-09 XBig12= 9.05D+02 6.35D+00. 141 vectors produced by pass 2 Test12= 2.63D-14 1.00D-09 XBig12= 2.39D+00 1.07D-01. 141 vectors produced by pass 3 Test12= 2.63D-14 1.00D-09 XBig12= 2.63D-03 3.59D-03. 127 vectors produced by pass 4 Test12= 2.63D-14 1.00D-09 XBig12= 8.86D-07 5.29D-05. 32 vectors produced by pass 5 Test12= 2.63D-14 1.00D-09 XBig12= 1.16D-10 7.01D-07. 3 vectors produced by pass 6 Test12= 2.63D-14 1.00D-09 XBig12= 3.12D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 726 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 352.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 478.458 -1.218 410.988 -52.896 -0.656 168.954 861.169 -5.6201124 .175 -179.630 -4.947 364.187 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10524.900S 2018-03-21T05:22:52.000+01:00 -18.76660 -18.76654 -18.74663 -18.74656 -14.07396 -14.07367 -14.02615 -10.01827 -10.01815 -9.99363 -9.99360 -9.99084 -9.99076 -9.97895 -9.97883 -9.95833 -9.95805 -9.95571 -9.94452 -9.94444 -9.94331 -9.94299 -9.94061 -9.94042 -9.94014 -9.94001 -9.93392 -9.93381 -9.93111 -9.93104 -9.90893 -9.90848 -0.96364 -0.96361 -0.94377 -0.93002 -0.92987 -0.91802 -0.87259 -0.81648 -0.81266 -0.76785 -0.76462 -0.75301 -0.72594 -0.71561 -0.70380 -0.69473 -0.69217 -0.65654 -0.63907 -0.62306 -0.60312 -0.58957 -0.58605 -0.57414 -0.57279 -0.55489 -0.55094 -0.52512 -0.51243 -0.50375 -0.48519 -0.47878 -0.47481 -0.47412 -0.45833 -0.45557 -0.44501 -0.43188 -0.43148 -0.42071 -0.41991 -0.41869 -0.41051 -0.40597 -0.40449 -0.39337 -0.39124 -0.38950 -0.38760 -0.38106 -0.37284 -0.36513 -0.36212 -0.35622 -0.35445 -0.35215 -0.34894 -0.33861 -0.33453 -0.33286 -0.32957 -0.32776 -0.31851 -0.30986 -0.29087 -0.28917 -0.25721 -0.25510 -0.25492 -0.24617 -0.24117 -0.22394 -0.22381 -0.21304 -0.20249 -0.18777 -0.18739 -0.14203 -0.14132 -0.08927 -0.08859 -0.07691 -0.06461 -0.05049 -0.05042 -0.01162 -0.00686 0.01482 0.02374 0.03875 0.04045 0.06318 0.06729 0.08327 0.08671 0.09437 0.10391 0.10615 0.11004 0.11113 0.11528 0.12015 0.12250 0.13108 0.13651 0.13992 0.14396 0.15231 0.15527 0.15719 0.16357 0.17311 0.17507 0.17609 0.18153 0.18839 0.19669 0.19867 0.20307 0.20597 0.20804 0.21777 0.22572 0.23324 0.23427 0.23848 0.23960 0.24557 0.24857 0.24881 0.25747 0.26507 0.26770 0.27442 0.27829 0.28345 0.28389 0.29004 0.29229 0.29391 0.30017 0.30186 0.30838 0.30913 0.31599 0.32035 0.32137 0.32527 0.32802 0.33002 0.33630 0.33967 0.34022 0.34088 0.34496 0.34919 0.35042 0.35272 0.35480 0.35781 0.36254 0.36484 0.37036 0.37328 0.37545 0.37752 0.38309 0.39177 0.39366 0.39602 0.40053 0.40479 0.41101 0.41212 0.41541 0.41988 0.42261 0.42797 0.43697 0.43953 0.45571 0.46336 0.47084 0.47140 0.47534 0.47812 0.49051 0.49746 0.50399 0.51620 0.51696 0.52049 0.52438 0.53342 0.53655 0.54513 0.55278 0.55747 0.55893 0.56544 0.56952 0.57163 0.57790 0.59063 0.59706 0.60033 0.60447 0.61783 0.62014 0.62436 0.63411 0.65520 0.66142 0.68390 0.68707 0.68778 0.69599 0.70117 0.71283 0.71919 0.73771 0.74053 0.74121 0.75245 0.79267 0.79467 0.83025 0.83198 0.83489 0.84457 0.84539 0.85821 0.85950 0.86331 0.86626 0.88428 0.89407 0.89889 0.90609 0.90959 0.91737 0.92205 0.92833 0.94153 0.95407 0.95770 0.96063 0.97431 0.98979 1.00442 1.00714 1.01256 1.02950 1.03300 1.05442 1.08187 1.09146 1.10153 1.12008 1.12146 1.12367 1.13753 1.13880 1.14448 1.16107 1.17166 1.18305 1.20441 1.20744 1.22903 1.23807 1.25454 1.28958 1.29438 1.34609 1.37542 1.41671 1.44255 1.45396 1.47315 1.47610 1.54203 1.67075 1.68511 1.71353 1.74489 22.22596 22.25346 22.32443 22.44431 22.45448 22.46255 22.51129 22.55037 22.55151 22.55330 22.55532 22.57976 22.58873 22.60418 22.60970 22.61225 22.66690 22.66701 22.67978 22.68254 22.69898 22.73289 22.74087 22.76464 22.76749 31.47485 31.49914 31.55124 41.53681 41.53900 41.55858 41.57467 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 O O O O N N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.137194 -0.137221 -0.168980 -0.169015 -0.474927 -0.476835 -0.102135 0.258881 0.257455 0.344965 0.347656 0.281414 0.281776 -0.449957 -0.451730 0.246984 0.246236 -0.351266 -0.353499 -0.200946 -0.199194 -0.371377 -0.371022 0.054898 0.055587 -0.252125 -0.250987 -0.233586 -0.233474 -0.406078 -0.406264 -0.115760 0.312568 0.313123 0.320423 0.317605 0.203573 0.205309 0.294237 0.294056 0.236953 0.236986 0.245200 0.245110 0.234282 0.234745 0.243550 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O N N N C C C C C C C C C C C C C C C C C C C C C C C C C -0.137194 -0.137221 -0.168980 -0.169015 -0.162359 -0.163712 -0.102135 0.258881 0.257455 0.344965 0.347656 0.281414 0.281776 -0.129534 -0.134125 0.246984 0.246236 -0.147693 -0.148190 -0.200946 -0.199194 -0.077140 -0.076966 0.054898 0.055587 -0.015171 -0.014001 0.011613 0.011636 -0.171796 -0.171519 0.127791 0.00000 -4.19022094e-02 6.04600952e+00 -7.16578518e-02 4.78458058e+02 -1.21847251e+00 4.10987931e+02 -5.28962202e+01 -6.55634984e-01 1.68954133e+02 -6.0848 -0.0009 -0.0008 -0.0002 1.2744 4.4337 9.4006 15.7320 21.6608 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.9498 15.7051 21.6587 37.5247 47.0313 56.0201 60.8077 81.7650 102.1864 116.8470 143.9437 153.3030 171.6792 192.8157 200.9660 201.4962 227.9510 245.7789 254.6555 306.5757 310.5503 338.4731 346.9581 347.0135 391.8595 393.0410 408.6915 414.1284 439.1095 445.1267 455.1206 455.9754 458.6299 508.4392 511.0396 546.6473 549.3032 575.4299 581.7814 590.5127 607.0148 622.4372 636.7703 640.4173 647.1873 660.5902 682.6805 692.1060 706.0135 707.0920 711.9553 720.1948 720.5894 770.0189 775.4001 791.1895 791.9321 826.1992 828.2210 830.0586 836.2196 851.6697 882.6280 890.7349 909.3065 928.0959 943.9097 944.5228 951.7373 970.3182 972.5262 973.0782 1009.7166 1009.9354 1016.1571 1045.1116 1048.9704 1074.9197 1089.4846 1094.4879 1131.8183 1133.6225 1177.3626 1183.7163 1184.0813 1202.4740 1205.8047 1207.5603 1228.3580 1243.2466 1246.2405 1287.0431 1289.2066 1289.3251 1302.7004 1326.2104 1340.0463 1372.6636 1385.3804 1385.8461 1434.9386 1435.1870 1436.6485 1453.4980 1473.2219 1476.9264 1506.0415 1530.4064 1540.2000 1544.1310 1569.2713 1569.6689 1580.2283 1580.5156 1586.5278 1596.9654 1615.3920 1616.8332 1618.1633 1620.9761 3117.8205 3119.2997 3139.2131 3143.0456 3143.2036 3146.4623 3154.5506 3154.8303 3171.2853 3171.3546 3171.8158 3203.9024 3204.4834 3544.3000 3545.1530 6.5744 8.6931 8.4420 8.1099 11.4233 5.8667 6.2759 6.8567 4.5056 4.8970 6.5191 4.7104 7.4156 4.6549 6.0507 4.6917 4.8668 5.3866 6.9737 7.1974 7.0788 6.2598 13.6343 14.6596 3.7859 3.6421 8.1446 8.2376 4.4036 4.5238 7.9930 3.6077 7.0351 4.1270 4.0482 6.0641 6.0027 1.9779 1.4479 2.7948 5.4458 6.9519 4.2104 4.5262 4.3636 3.9168 6.7415 6.1196 7.0630 2.9900 2.4892 2.9748 2.9879 1.9172 1.5945 3.2178 2.6745 4.5507 2.4559 3.4702 2.3953 1.4968 1.4301 1.6364 2.3437 1.6777 7.0026 6.6979 6.3594 1.3291 1.4086 1.4099 1.3862 1.3818 4.9278 2.5790 2.3116 2.8276 2.9239 1.8105 1.9161 1.9801 1.1587 1.1139 1.1113 1.8152 2.9739 2.2425 2.6529 2.0177 2.0492 2.5958 2.2749 2.3144 1.8716 2.6322 3.1442 5.0438 9.1957 9.3733 2.4066 2.3673 2.4389 6.2108 2.5501 2.4486 2.3716 2.4277 10.3842 6.7177 6.7893 7.0273 7.1985 7.6385 3.6528 3.5762 5.8645 6.1492 8.2547 5.9113 1.0875 1.0875 1.0879 1.0883 1.0883 1.0927 1.0933 1.0933 1.1006 1.1006 1.1002 1.0914 1.0913 1.0749 1.0749 0.0003 0.0013 0.0023 0.0067 0.0149 0.0108 0.0137 0.0270 0.0277 0.0394 0.0796 0.0652 0.1288 0.1020 0.1440 0.1122 0.1490 0.1917 0.2665 0.3986 0.4022 0.4225 0.9670 1.0401 0.3425 0.3315 0.8015 0.8324 0.5003 0.5281 0.9755 0.4419 0.8719 0.6286 0.6229 1.0677 1.0671 0.3859 0.2887 0.5742 1.1822 1.5869 1.0059 1.0937 1.0769 1.0070 1.8511 1.7271 2.0743 0.8808 0.7434 0.9091 0.9141 0.6698 0.5648 1.1868 0.9883 1.8302 0.9925 1.4087 0.9869 0.6397 0.6564 0.7650 1.1417 0.8514 3.6760 3.5206 3.3939 0.7373 0.7849 0.7866 0.8327 0.8304 2.9980 1.6597 1.4986 1.9249 2.0448 1.2778 1.4462 1.4993 0.9463 0.9196 0.9180 1.5464 2.5476 1.9266 2.3584 1.8374 1.8752 2.5334 2.2277 2.2668 1.8714 2.7277 3.3266 5.5993 10.3986 10.6065 2.9196 2.8729 2.9658 7.7309 3.2610 3.1469 3.1693 3.3500 14.5136 9.4371 9.8508 10.2013 10.5909 11.2423 5.4171 5.3736 9.0164 9.4710 12.7349 9.1514 6.2286 6.2343 6.3166 6.3343 6.3351 6.3739 6.4099 6.4114 6.5215 6.5218 6.5211 6.6008 6.6028 7.9555 7.9592 2.5364 0.5300 0.2968 0.1526 0.1815 0.0633 0.5682 0.4675 0.1597 4.0107 0.2052 0.0097 4.3760 0.8277 3.0986 0.2671 0.6041 7.8233 0.2235 7.8684 1.3934 3.4911 2.3972 5.4111 0.1009 0.2931 0.4021 0.2063 7.2570 0.0253 0.1697 28.7958 2.4892 2.8864 3.5622 9.9947 0.1787 0.0739 75.5265 13.9902 19.4877 0.9902 1.8115 15.6336 22.8680 3.0163 0.3162 5.8001 0.0410 27.5307 31.9874 10.6586 30.1105 17.0068 89.9730 25.0570 97.0452 2.9624 15.6311 1.3292 0.0776 0.0837 14.0227 0.1014 32.5137 1.8073 48.7349 0.5197 1.7086 0.5140 5.2394 1.8128 1.4535 0.7750 5.0349 0.0653 8.6554 9.5103 26.2776 15.9215 0.3917 3.5973 66.3798 0.3798 0.1151 0.3194 139.8332 15.8947 15.0867 27.3206 93.5488 38.0211 49.9094 38.0452 23.9813 4.6996 0.0609 73.5200 3.6478 7.8337 33.0111 96.7036 105.0136 203.6491 440.8713 2.6292 548.8260 0.2543 172.6619 432.6861 34.0073 50.9672 40.8961 201.2759 451.2010 37.3756 9.1752 12.0577 43.4347 44.8944 17.9744 16.8503 2.6932 7.6524 8.2045 13.9961 4.2841 4.3723 34.8390 15.8864 14.6134 0.2607 12.6252 39.4686 29.3421 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.05 -0.02 0.03 0.04 0.01 0.00 0.08 -0.05 0.18 0.08 0.05 0.17 0.00 -0.01 0.04 0.00 0.01 0.04 0.01 0.00 0.05 -0.02 0.01 -0.05 -0.02 -0.01 -0.05 0.01 -0.01 0.04 0.01 0.01 0.03 0.00 0.01 -0.05 -0.01 -0.01 -0.06 0.04 -0.03 0.11 0.03 0.03 0.10 0.00 0.00 0.06 0.00 0.01 0.06 -0.06 0.03 -0.13 -0.06 -0.03 -0.12 0.04 -0.02 0.03 0.02 0.01 0.01 -0.02 0.02 -0.13 -0.03 -0.03 -0.13 0.05 -0.03 0.11 0.05 0.03 0.10 -0.08 0.05 -0.21 -0.09 -0.05 -0.19 -0.06 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