Gaussian 09 GINC-KIMIK2080 CBGUSER 000270895 EM64L-G09RevD.01 16-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 332.23159999999973 0 1 AuxInfo=1/0/N:26,17,23,14,21,12,24,13,20,11,25,16,19,9,22,10,18,15,8,3,6,7,4,5,2,1/E:(21,22)(23,24)/CRV:3.3,5.3,7.3,9.3,11.3,12.3,13.3,15.3,17.3,18.3,21.2,22.2,23.2,24.2,25.1,26.1/rA:48O1O1NN2N2N2N2NCCCCCCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;;;s3;s9s10;s9;s10;s12s13;s4s5s9;s1s3;s16;s6s7;s18;s19;s19;s8s20;s21;s22s23;s2s8;s25;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s17;s17;s17;s20;s21;s23;s24;s8;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1950.inp" -scrdir="/scratch/" chk=000270895.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270895 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 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 5 5 6 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 18 19 19 20 20 21 21 22 23 23 24 25 26 26 26 16 25 10 16 37 6 15 7 15 18 18 22 25 45 11 12 15 27 11 13 28 29 30 14 31 32 14 33 34 35 36 17 38 39 40 19 20 21 22 41 23 42 24 24 43 44 26 46 47 48 1.2197 1.2133 1.4869 1.3991 1.012 1.2917 1.3856 1.2927 1.384 1.3909 1.3901 1.4299 1.4162 1.0227 1.5389 1.5414 1.5121 1.1232 1.5433 1.5423 1.1299 1.1103 1.1075 1.5329 1.1095 1.1059 1.5325 1.1076 1.1087 1.1066 1.108 1.5034 1.1031 1.0975 1.097 1.4747 1.4033 1.4047 1.4084 1.092 1.3979 1.0923 1.4082 1.3937 1.0916 1.0973 1.5026 1.0984 1.1043 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 10 16 6 7 4 5 22 22 25 11 11 11 12 12 15 3 3 3 11 11 13 9 9 9 10 10 29 9 9 9 14 14 31 10 10 10 14 14 33 12 12 12 13 13 35 4 4 5 1 1 3 16 16 16 38 38 39 6 6 7 18 18 20 19 19 22 19 19 23 8 8 20 21 21 24 22 22 23 2 2 8 25 25 25 46 46 47 3 3 3 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 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 26 26 26 16 37 37 15 15 18 18 25 45 45 12 15 27 15 27 27 11 13 28 13 28 28 10 29 30 29 30 30 14 31 32 31 32 32 14 33 34 33 34 34 13 35 36 35 36 36 5 9 9 3 17 17 38 39 40 39 40 40 7 19 19 20 21 21 22 41 41 23 42 42 20 24 24 24 43 43 23 44 44 8 26 26 46 47 48 47 48 48 121.2683 116.98 121.7293 119.8925 119.7118 119.7311 119.9208 126.0361 115.4625 118.5014 111.1016 110.0202 108.8922 109.9664 108.8299 107.9585 110.6262 110.3475 107.3042 111.5983 108.081 108.7409 112.2743 109.925 110.2611 108.5545 109.7902 105.8179 110.277 109.9301 110.2534 109.9329 110.2438 106.1238 113.2581 109.7466 108.3228 109.9948 109.5571 105.6684 111.5503 110.1862 109.5367 110.2533 109.5594 105.5786 120.5938 118.5528 120.8531 120.8228 124.03 115.1467 109.6747 112.3721 112.5213 106.8978 106.9637 108.1169 120.1493 119.8627 119.988 119.6321 120.1002 120.2677 119.5495 119.7443 120.7061 119.523 120.4462 120.0307 117.2094 122.5694 120.2211 121.058 119.5416 119.4004 119.3807 120.3696 120.2498 122.4209 124.0274 113.5517 112.6696 109.6598 112.6942 106.6902 108.081 106.7033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 16 16 16 37 37 37 10 10 37 37 15 6 6 15 7 7 4 4 5 5 25 25 45 45 22 22 45 45 12 12 12 15 15 15 27 27 27 11 11 11 15 15 15 27 27 27 11 11 12 12 27 27 3 3 3 13 13 13 28 28 28 3 3 3 11 11 11 28 28 28 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 1 1 1 3 3 3 6 6 7 7 18 18 21 21 18 18 20 20 19 19 41 41 19 19 42 42 8 8 20 20 21 21 43 43 2 2 2 8 8 8 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 10 10 10 10 10 10 16 16 16 16 6 15 15 7 15 15 18 18 18 18 22 22 22 22 25 25 25 25 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 11 13 28 11 13 28 1 17 1 17 18 5 9 18 4 9 7 19 6 19 20 24 20 24 2 26 2 26 10 29 30 10 29 30 10 29 30 14 31 32 14 31 32 14 31 32 4 5 4 5 4 5 9 29 30 9 29 30 9 29 30 14 33 34 14 33 34 14 33 34 13 35 36 13 35 36 13 35 36 12 35 36 12 35 36 12 35 36 38 39 40 38 39 40 20 21 20 21 22 41 22 41 23 42 23 42 8 24 8 24 24 43 24 43 23 44 23 44 22 44 22 44 46 47 48 46 47 48 -109.9199 126.0884 7.7646 68.3896 -55.602 -173.9258 -1.1444 179.1163 -179.3732 0.8875 0.0273 -0.2238 179.9488 0.0169 0.2007 -179.9759 0.1889 -179.8725 -0.212 179.8495 179.8414 -0.1767 -0.1536 179.8283 -0.073 179.9343 179.9218 -0.0709 -55.354 65.5926 -178.1203 -177.3704 -56.4239 59.8632 64.4954 -174.558 -58.2709 57.7069 -63.6627 179.6792 179.7546 58.385 -58.273 -62.1795 176.4509 59.7928 -120.0457 60.1273 117.2665 -62.5604 -1.3368 178.8363 -72.3559 165.912 50.6757 50.9149 -70.8172 173.9465 170.4366 48.7045 -66.5318 73.3555 -49.9922 -164.899 -50.0735 -173.4212 71.6719 -169.2043 67.448 -47.4588 -56.579 66.2234 -178.0502 64.7889 -172.4087 -56.6823 -178.557 -55.7547 59.9718 53.439 -69.325 174.897 176.65 53.886 -61.892 -67.6126 169.6234 53.8455 -0.5359 118.2136 -119.463 179.194 -62.0566 60.2669 175.0671 -4.9251 -4.9942 175.0136 179.9975 0.0887 -0.0103 -179.9191 -179.9816 0.1335 0.0263 -179.8587 179.969 -0.0134 -0.1231 179.8945 -0.0188 -179.9898 179.8666 -0.1044 -179.9605 0.0235 0.0208 -179.9951 -0.0047 -179.9887 179.9664 -0.0177 118.6068 -0.0611 -118.761 -61.4006 179.9315 61.2316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 288 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 14597 LenP2D= 44825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.51D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00136 0.00245 0.00467 0.00496 0.00583 0.00676 0.00748 0.00907 0.00979 0.01265 0.01386 0.01484 0.01748 0.01775 0.01846 0.01890 0.01977 0.01991 0.02029 0.02038 0.02044 0.02064 0.02076 0.02107 0.02120 0.02153 0.03268 0.03534 0.03725 0.03792 0.03830 0.03921 0.04070 0.04415 0.04597 0.04756 0.04918 0.05137 0.05479 0.05642 0.05751 0.06275 0.06797 0.07105 0.07249 0.07503 0.07618 0.07989 0.08106 0.08162 0.08265 0.08585 0.09088 0.11989 0.13724 0.14094 0.14329 0.15066 0.15338 0.15861 0.15998 0.16002 0.16005 0.16018 0.16034 0.16068 0.16143 0.16178 0.16576 0.16709 0.17796 0.20327 0.20933 0.21573 0.21995 0.23248 0.23571 0.23624 0.24747 0.24887 0.24963 0.25012 0.25037 0.25579 0.26155 0.26804 0.27361 0.27454 0.27978 0.28673 0.28990 0.29377 0.30418 0.31145 0.31534 0.31747 0.32145 0.32336 0.32586 0.32649 0.32761 0.32823 0.32902 0.32911 0.33027 0.33129 0.33227 0.33611 0.33805 0.33879 0.34051 0.34123 0.34353 0.34564 0.34570 0.34638 0.34948 0.35623 0.36952 0.40274 0.41324 0.41459 0.43683 0.43863 0.43906 0.44764 0.45672 0.45935 0.46101 0.46317 0.47450 0.49559 0.52951 0.55252 0.61711 0.86608 0.97050 RFO step: Lambda=-9.07970386D-08. 1 2 3 0.00191006 0.00000244 0.00000000 0.00000075 0.00000009 0.00000009 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.40057 2.38995 2.79999 2.61894 1.92929 2.58268 2.61370 2.57380 2.61671 2.62126 2.62776 2.68914 2.64631 1.93363 2.93812 2.94651 2.84519 2.09267 2.93351 2.92200 2.09068 2.09205 2.08715 2.92006 2.09269 2.09126 2.92726 2.09191 2.09232 2.09919 2.09077 2.88530 2.08506 2.08616 2.08652 2.78673 2.67678 2.68603 2.67595 2.07181 2.66160 2.06564 2.68974 2.66857 2.06954 2.06217 2.88879 2.08969 2.07710 2.08981 2.12525 2.07332 2.08448 2.05776 2.05937 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2.08622 2.08647 2.78676 2.67678 2.68602 2.67597 2.07181 2.66164 2.06563 2.68975 2.66859 2.06954 2.06216 2.88877 2.08971 2.07710 2.08981 2.12500 2.07338 2.08466 2.05769 2.05938 2.05688 2.05715 2.24758 2.00988 2.02572 1.92958 1.93909 1.90426 1.92897 1.90272 1.85739 1.94800 1.92268 1.85476 1.94136 1.87334 1.92106 1.95195 1.90254 1.93512 1.90012 1.89546 1.87686 1.94061 1.89235 1.91574 1.91886 1.92207 1.87274 1.96266 1.91808 1.88129 1.93452 1.89710 1.86677 1.94420 1.90916 1.91419 1.93094 1.91347 1.84951 2.16633 2.06010 2.05563 2.12472 2.13533 2.02314 1.90169 1.90456 1.98460 1.87042 1.90099 1.89824 2.16127 2.06202 2.05931 2.08855 2.10105 2.09358 2.10220 2.06593 2.11505 2.07922 2.08085 2.12311 2.04638 2.14725 2.08955 2.12147 2.08718 2.07454 2.08036 2.08194 2.12089 2.15684 2.14383 1.98252 1.94378 1.89457 1.94236 1.89801 1.88680 1.89739 -1.35996 2.75755 0.67701 1.79950 -0.36617 -2.44671 0.01167 -3.13088 3.13527 -0.00727 -0.00295 -0.09414 3.09951 -0.00038 0.09592 -3.09761 0.09816 -3.08104 -0.09649 3.08266 3.13031 -0.00998 -0.00743 3.13547 0.00255 -3.13775 3.14026 -0.00004 -0.97102 1.13095 -3.08939 -3.11943 -1.01746 1.04538 1.12132 -3.05990 -0.99705 0.97995 -1.13150 3.11104 3.13423 1.02277 -1.01787 -1.11331 3.05842 1.01777 -2.14080 1.04950 1.99362 -1.09927 -0.06993 3.12037 -1.21041 2.96939 0.93071 0.94471 -1.15867 3.08584 3.04711 0.94373 -1.09495 1.24025 -0.92365 -2.95217 -0.92926 -3.09317 1.16150 -3.00327 1.11601 -0.91251 -0.96691 1.17327 -3.08846 1.12891 -3.01410 -0.99264 -3.09432 -0.95414 1.06732 0.94594 -1.18167 3.06791 3.10070 0.97309 -1.06051 -1.13562 3.01996 0.98635 -0.95260 1.08433 -3.07645 2.18995 -2.05630 0.06610 -3.11519 0.02419 -0.00897 3.13041 3.13960 0.00156 0.00021 -3.13784 -3.14022 -0.00106 -0.00084 3.13832 -3.14046 -0.00013 -0.00251 3.13782 0.00142 -3.14108 -3.13768 0.00301 3.14093 -0.00011 0.00067 -3.14037 -0.00133 3.13969 3.14116 -0.00100 2.10149 0.01244 -2.07499 -1.04138 -3.13043 1.06533 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000013 0.009292 0.001909 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.959810e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 3 3 4 4 5 5 6 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 18 19 19 20 20 21 21 22 23 23 24 25 26 26 26 16 25 10 16 37 6 15 7 15 18 18 22 25 45 11 12 15 27 11 13 28 29 30 14 31 32 14 33 34 35 36 17 38 39 40 19 20 21 22 41 23 42 24 24 43 44 26 46 47 48 1.2703 1.2647 1.4817 1.3859 1.0209 1.3667 1.3831 1.362 1.3847 1.3871 1.3906 1.423 1.4004 1.0232 1.5548 1.5592 1.5056 1.1074 1.5523 1.5463 1.1063 1.1071 1.1045 1.5452 1.1074 1.1066 1.549 1.107 1.1072 1.1108 1.1064 1.5268 1.1034 1.1039 1.1041 1.4747 1.4165 1.4214 1.4161 1.0964 1.4085 1.0931 1.4233 1.4121 1.0952 1.0913 1.5287 1.1058 1.0992 1.1059 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 10 16 6 7 4 5 22 22 25 11 11 11 12 12 15 3 3 3 11 11 13 9 9 9 10 10 29 9 9 9 14 14 31 10 10 10 14 14 33 12 12 12 13 13 35 4 4 5 1 1 3 16 16 16 38 38 39 6 6 7 18 18 20 19 19 22 19 19 23 8 8 20 21 21 24 22 22 23 2 2 8 25 25 25 46 46 47 3 3 3 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 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 26 26 26 16 37 37 15 15 18 18 25 45 45 12 15 27 15 27 27 11 13 28 13 28 28 10 29 30 29 30 30 14 31 32 31 32 32 14 33 34 33 34 34 13 35 36 35 36 36 5 9 9 3 17 17 38 39 40 39 40 40 7 19 19 20 21 21 22 41 41 23 42 42 20 24 24 24 43 43 23 44 44 8 26 26 46 47 48 47 48 48 121.7676 118.7925 119.4316 117.9007 117.9931 117.8499 117.8672 128.7781 115.1594 116.0621 110.5556 111.1214 109.1104 110.5036 109.0091 106.4244 111.6137 110.1602 106.2727 111.2283 107.3361 110.0675 111.8351 109.0079 110.878 108.8701 108.5987 107.5373 111.1905 108.423 109.7606 109.9423 110.1258 107.3034 112.459 109.9036 107.7885 110.8381 108.6877 106.9559 111.3975 109.3824 109.6726 110.6371 109.6338 105.9702 124.1106 118.0363 117.7856 121.7426 122.345 115.9124 108.9589 109.1305 113.696 107.1848 108.9064 108.7636 123.8207 118.1473 117.9968 119.6686 120.3786 119.9527 120.4472 118.3676 121.1849 119.1309 119.2221 121.6469 117.2506 123.0274 119.722 121.5511 119.5881 118.8608 119.1962 119.2869 121.5169 123.5781 122.8314 113.5905 111.3644 108.5517 111.2875 108.7518 108.1071 108.714 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 16 16 16 37 37 37 10 10 37 37 15 6 6 15 7 7 4 4 5 5 25 25 45 45 22 22 45 45 12 12 12 15 15 15 27 27 27 11 11 11 15 15 15 27 27 27 11 11 12 12 27 27 3 3 3 13 13 13 28 28 28 3 3 3 11 11 11 28 28 28 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 1 1 1 3 3 3 6 6 7 7 18 18 21 21 18 18 20 20 19 19 41 41 19 19 42 42 8 8 20 20 21 21 43 43 2 2 2 8 8 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 10 10 10 10 10 10 16 16 16 16 6 15 15 7 15 15 18 18 18 18 22 22 22 22 25 25 25 25 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 11 13 28 11 13 28 1 17 1 17 18 5 9 18 4 9 7 19 6 19 20 24 20 24 2 26 2 26 10 29 30 10 29 30 10 29 30 14 31 32 14 31 32 14 31 32 4 5 4 5 4 5 9 29 30 9 29 30 9 29 30 14 33 34 14 33 34 14 33 34 13 35 36 13 35 36 13 35 36 12 35 36 12 35 36 12 35 36 38 39 40 38 39 40 20 21 20 21 22 41 22 41 23 42 23 42 8 24 8 24 24 43 24 43 23 44 23 44 22 44 22 44 46 47 48 46 47 -77.8413 158.0787 38.873 103.2065 -20.8736 -140.0792 0.6947 -179.3126 179.6404 -0.3669 -0.1722 -5.5021 177.5578 -0.0174 5.6029 -177.4499 5.7385 -176.4646 -5.6437 176.5563 179.3187 -0.6052 -0.4468 179.6293 0.1768 -179.7679 179.9406 -0.0041 -55.6526 64.7811 -177.0225 -178.7377 -58.3039 59.8924 64.2207 -175.3456 -57.1492 56.154 -64.8239 178.254 179.597 58.6191 -58.303 -63.7803 175.2419 58.3198 -122.8195 60.044 114.0656 -63.0709 -4.149 178.7144 -69.341 170.1449 53.3366 54.1358 -66.3783 176.8134 174.5919 54.0778 -62.7305 71.0693 -52.9207 -169.1459 -53.2333 -177.2232 66.5515 -172.0645 63.9456 -52.2796 -55.3862 67.2387 -176.9428 64.6954 -172.6798 -56.8612 -177.2741 -54.6493 61.1693 54.1793 -67.7217 175.7585 177.6495 55.7485 -60.7713 -65.0822 173.0168 56.4969 -54.5975 62.1349 -176.2605 125.4099 -117.8577 3.7469 -178.4225 1.4462 -0.4953 179.3734 179.8811 0.0916 0.0118 -179.7777 -179.9201 -0.0596 -0.0517 179.8088 -179.9303 -0.0038 -0.1468 179.7797 0.0856 -179.969 -179.7714 0.174 179.9579 -0.0053 0.0358 -179.9274 -0.0777 179.8846 179.9765 -0.0612 120.4166 0.7211 -118.8809 -59.6383 -179.3337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.23159999999973 AuxInfo=1/0/N:26,17,23,14,21,12,24,13,20,11,25,16,19,9,22,10,18,15,8,3,6,7,4,5,2,1/E:(21,22)(23,24)/CRV:3.3,5.3,7.3,9.3,11.3,12.3,13.3,15.3,17.3,18.3,21.2,22.2,23.2,24.2,25.1,26.1/rA:48O1O1NN2N2N2N2NCCCCCCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;;;s3;s9s10;s9;s10;s12s13;s4s5s9;s1s3;s16;s6s7;s18;s19;s19;s8s20;s21;s22s23;s2s8;s25;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s17;s17;s17;s20;s21;s23;s24;s8;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.552495 0.000000 2.278968 13.552817 0.000000 6.777281 8.931026 5.129825 0.000000 6.785880 8.439818 5.405935 2.405753 0.000000 7.878747 7.727225 6.365458 1.291719 2.734738 0.000000 7.886468 7.150927 6.590527 2.730864 1.292689 2.410228 0.000000 12.551852 2.306619 11.567977 7.228728 6.353310 6.155096 5.094292 0.000000 4.973630 10.770047 3.128567 2.491880 2.519664 3.683404 3.701613 8.785537 0.000000 2.804830 12.790024 1.486931 4.870968 4.490897 6.039096 5.736382 10.695284 2.559395 0.000000 3.785382 11.263640 2.491880 3.554048 3.057262 4.625062 4.254155 9.194237 1.538927 1.543292 0.000000 5.724482 11.308761 3.749270 3.534118 3.078496 4.609777 4.269248 9.271221 1.541401 2.991423 2.540126 0.000000 3.978906 13.275448 2.486871 5.452396 4.847351 6.628768 6.139812 11.133192 2.961215 1.542314 2.552020 2.534585 0.000000 5.133994 12.825657 3.146616 4.813092 4.500437 5.990437 5.741592 10.763738 2.522539 2.567907 2.970250 1.532851 1.532549 0.000000 6.108484 9.277438 4.486789 1.385634 1.384041 2.317876 2.315198 7.339343 1.512133 3.884564 2.499637 2.500851 4.357015 3.857096 0.000000 1.219656 14.391696 1.399092 6.152636 6.489476 7.327108 7.612928 12.438729 4.382201 2.515556 3.506153 5.127259 3.621840 4.493894 5.610222 0.000000 2.408373 15.222876 2.450607 6.752615 7.525224 7.920010 8.589718 13.381075 5.293457 3.849827 4.711344 6.064687 4.794803 5.392014 6.473768 1.503443 0.000000 8.408923 6.675567 7.037149 2.320579 2.322967 1.390881 1.390122 4.909913 4.183991 6.437615 4.935553 4.935978 6.954412 6.416982 2.672071 8.014784 8.796229 0.000000 9.758753 5.269771 8.476240 3.662258 3.665070 2.480292 2.481207 3.714633 5.658643 7.879988 6.361030 6.362539 8.407998 7.862323 4.146755 9.402930 10.150939 1.474687 0.000000 10.443855 4.300495 9.300445 4.806802 4.157322 3.749709 2.865326 2.422782 6.474420 8.529318 7.008294 7.057940 9.003846 8.563392 4.991886 10.215955 11.094355 2.488052 1.403319 0.000000 10.518873 5.206925 9.185448 4.164813 4.816265 2.873621 3.755230 4.234902 6.472256 8.775974 7.285295 7.241073 9.353448 8.710394 5.001175 10.069769 10.647022 2.495136 1.404712 2.435100 0.000000 11.768883 2.910953 10.669029 6.064381 5.565384 4.908480 4.273059 1.429900 7.860663 9.924004 8.396946 8.439192 10.412073 9.952601 6.366518 11.552702 12.393584 3.778538 2.429476 1.408401 2.805965 0.000000 11.825305 4.134584 10.559345 5.562294 6.060627 4.270832 4.901282 3.747473 7.848565 10.125266 8.617953 8.581766 10.703674 10.068271 6.363507 11.414466 11.987503 3.773316 2.421294 2.800900 1.397915 2.418963 0.000000 12.409201 2.795614 11.243332 6.382679 6.385734 5.120616 5.122321 2.489103 8.467906 10.652291 9.120044 9.122552 11.192389 10.637982 6.956050 12.104222 12.805323 4.283983 2.809296 2.441977 2.430422 1.408218 1.393731 0.000000 13.913651 1.213338 12.964779 8.558792 7.767795 7.434296 6.504338 1.416241 10.190129 12.103669 10.599563 10.671901 12.548077 12.169335 8.733448 13.814176 14.736923 6.247706 4.959499 3.768331 5.223370 2.536344 4.412862 3.021428 0.000000 14.594628 2.402156 13.752711 9.627959 8.533682 8.586649 7.334510 2.442149 11.026426 12.778709 11.319358 11.423111 13.168994 12.881563 9.631411 14.589933 15.608873 7.312520 6.156549 4.840451 6.601501 3.819276 5.886853 4.503117 1.502580 0.000000 4.860684 11.314867 2.830914 2.525248 3.418725 3.816376 4.458816 9.449120 1.123178 2.837235 2.179255 2.180600 3.340207 2.775016 2.143688 4.044658 4.670499 4.641689 6.083936 7.068916 6.688903 8.411230 8.086179 8.861026 10.830794 11.764503 0.000000 2.319779 13.164806 2.118259 5.700778 5.065447 6.786818 6.261758 11.030695 3.512158 1.129874 2.177323 3.958828 2.185204 3.519889 4.667468 2.556520 4.047504 7.058460 8.449689 8.980664 9.412222 10.357345 10.721408 11.159545 12.423528 13.007348 3.880327 0.000000 4.365988 10.824914 3.426958 3.967318 2.731804 4.847204 3.898661 8.666859 2.183001 2.169070 1.110250 2.833526 2.871437 3.412614 2.719710 4.335481 5.657402 4.839178 6.194109 6.629122 7.276793 8.014996 8.545319 8.881545 10.069202 10.670049 3.103218 2.412360 0.000000 3.550920 11.088374 2.673627 3.498768 3.372397 4.476837 4.378285 9.100762 2.185258 2.183063 1.107520 3.503082 3.506386 3.969829 2.751379 3.344986 4.447968 4.868759 6.221808 6.919166 7.055251 8.259427 8.363191 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6.785964 7.015243 2.358638 2.357798 1.387114 1.390552 4.922348 4.166785 6.427455 4.917190 4.960794 6.962020 6.450847 2.661915 7.480300 8.408759 0.000000 8.682001 5.389537 8.435288 3.700350 3.697353 2.455337 2.456320 3.733637 5.638987 7.848832 6.317729 6.403104 8.409418 7.908500 4.135246 8.815179 9.712072 1.474674 0.000000 9.445708 4.384443 9.271653 4.857772 4.189102 3.745686 2.828591 2.423959 6.455966 8.504499 6.969565 7.087280 8.994817 8.595166 4.989259 9.685593 10.710537 2.499802 1.416490 0.000000 9.330529 5.348129 9.143730 4.212725 4.869534 2.848012 3.758097 4.265511 6.476067 8.748936 7.247501 7.325385 9.384209 8.802039 5.007209 9.417986 10.140827 2.512971 1.421385 2.457087 0.000000 10.710277 2.991615 10.638935 6.129980 5.604981 4.913673 4.244554 1.423034 7.852869 9.895151 8.353910 8.488983 10.408823 10.003486 6.374545 10.994621 11.984608 3.803041 2.458560 1.416051 2.843760 0.000000 10.598503 4.272911 10.517005 5.620843 6.114891 4.256150 4.896140 3.771479 7.857084 10.093866 8.574339 8.676293 10.734676 10.169930 6.375287 10.749754 11.469997 3.794858 2.439922 2.814263 1.408456 2.445612 0.000000 11.244681 2.909960 11.211469 6.454006 6.440618 5.122494 5.110778 2.501773 8.476297 10.625752 9.079766 9.206984 11.213694 10.726439 6.973862 11.485995 12.337027 4.314210 2.839571 2.455543 2.461580 1.423348 1.412147 0.000000 12.868641 1.264705 12.907363 8.619378 7.773040 7.443515 6.447226 1.400366 10.153571 12.035739 10.520208 10.680928 12.491290 12.173226 8.721853 13.260818 14.334595 6.265836 4.993620 3.770749 5.287338 2.546019 4.484882 3.077575 0.000000 13.598091 2.456162 13.652487 9.659241 8.490762 8.579537 7.240268 2.451796 10.940779 12.660587 11.194192 11.364621 13.041198 12.810652 9.580992 14.046022 15.213276 7.307956 6.180584 4.834488 6.668275 3.838130 5.974096 4.578799 1.528682 0.000000 4.246355 11.378572 2.822623 2.475292 3.362030 3.837917 4.459610 9.408081 1.107392 2.843128 2.184274 2.186853 3.383426 2.825226 2.106190 3.634536 4.393431 4.604425 6.046192 7.034553 6.674286 8.390300 8.079841 8.855928 10.789342 11.678240 0.000000 2.549176 13.152405 2.082805 5.700368 5.048683 6.830273 6.290903 10.970108 3.505153 1.106341 2.158070 3.972525 2.188349 3.523423 4.675490 2.631519 4.096762 7.029235 8.389649 8.938124 9.338219 10.301201 10.637773 11.089874 12.330702 12.873973 3.848179 0.000000 4.009506 10.829750 3.445460 4.014917 2.708443 4.921487 3.922458 8.609066 2.182699 2.178762 1.107065 2.826722 2.840259 3.397260 2.750378 4.156354 5.585579 4.829264 6.157946 6.594524 7.247249 7.973047 8.506865 8.843706 9.982497 10.533031 3.092337 2.435662 0.000000 2.717754 11.091275 2.697339 3.572679 3.372775 4.570258 4.411326 9.041116 2.204810 2.173312 1.104473 3.526316 3.501398 3.991393 2.790728 2.933730 4.254353 4.857193 6.170649 6.879878 6.992872 8.207819 8.290473 8.844768 10.397445 11.132833 2.515712 2.487972 1.783910 0.000000 5.988145 10.990599 4.430795 3.940955 2.719017 4.883344 3.958384 8.768557 2.179198 3.397937 2.819476 1.107403 2.840928 2.186633 2.736126 5.619573 6.760292 4.866484 6.239959 6.714562 7.319593 8.110966 8.604938 8.970446 10.149599 10.712627 3.089496 4.170084 2.634890 3.834251 0.000000 6.346223 11.331463 4.499066 3.418807 3.372322 4.484725 4.447128 9.273285 2.196047 4.008955 3.518786 1.106649 3.515611 2.188421 2.754134 5.694552 6.501894 4.900175 6.286949 7.051096 7.097966 8.409928 8.437571 9.034625 10.643663 11.395560 2.509646 5.027682 3.833086 4.370566 1.783261 0.000000 4.514208 14.433399 2.682455 6.452425 5.917456 7.724738 7.278595 12.201784 3.998537 2.186733 3.515996 3.521035 1.106992 2.201124 5.439864 3.882637 4.841727 8.044557 9.498039 10.099971 10.444093 11.513801 11.804810 12.308538 13.592386 14.125511 4.209241 2.552590 3.847073 4.336303 3.854805 4.363462 0.000000 4.878937 13.031987 3.415159 5.817192 4.677112 6.932056 6.001226 10.746277 3.400251 2.159370 2.824367 2.826177 1.107206 2.173592 4.576826 4.585298 5.850069 6.972381 8.366471 8.783620 9.462260 10.184160 10.761639 11.104511 12.119335 12.551819 4.061937 2.444809 2.657820 3.820716 2.661487 3.835692 1.779391 0.000000 5.153050 13.474724 2.877109 4.889706 5.081085 6.209001 6.357647 11.380319 2.858462 2.898899 3.440697 2.181978 2.201463 1.110844 4.228312 4.203407 4.809993 6.812670 8.275638 9.106264 9.023417 10.500193 10.417706 11.101695 12.774806 13.508270 2.673313 3.919870 4.108769 4.263966 3.097912 2.486620 2.527756 3.100594 0.000000 6.237422 13.430810 4.107251 5.634137 5.109703 6.812912 6.381840 11.239772 3.518609 3.522146 3.986498 2.182407 2.185255 1.106387 4.693341 5.492751 6.333099 7.114346 8.534893 9.140116 9.468517 10.533673 10.807921 11.305997 12.617853 13.185973 3.837919 4.347917 4.207505 5.031105 2.500427 2.530606 2.541787 2.481433 1.770414 0.000000 3.226666 14.044676 1.020935 5.281968 5.753293 6.631505 7.009402 12.000228 3.328725 2.166769 3.154594 3.651338 2.600419 2.831287 4.754376 2.086505 2.600261 7.343185 8.787001 9.691562 9.437082 11.066189 10.833966 11.591697 13.390093 14.173775 2.835198 2.932561 4.109669 3.489185 4.513931 4.250341 2.629999 3.677335 2.264261 3.738063 0.000000 2.742650 15.752455 3.217915 7.416308 8.181265 8.592829 9.258257 13.873721 6.045698 4.519640 5.389883 6.854249 5.529892 6.191102 7.172165 2.154832 1.103364 9.387059 10.673128 11.630519 11.116233 12.895034 12.424939 13.266549 15.199527 16.041897 5.439748 4.519655 6.304923 5.027662 7.630514 7.487952 5.306555 6.420113 5.657758 7.085656 3.406563 0.000000 2.790926 14.469194 3.174591 6.116590 7.282974 7.212250 8.222968 12.709150 5.250371 4.492002 4.887844 6.297455 5.649403 5.988048 6.143784 2.157477 1.103946 8.135798 9.354623 10.420728 9.650072 11.633074 10.940667 11.874206 14.012337 14.967198 4.475038 4.770529 5.912091 4.363978 7.153770 6.785512 5.737149 6.572926 5.395994 6.994131 3.338727 1.776477 0.000000 3.370943 15.262485 2.587985 6.459667 7.459807 7.722380 8.574276 13.377115 5.110170 4.069027 4.888341 5.745295 4.807644 5.057468 6.307652 2.214812 1.104141 8.641407 9.987697 11.033257 10.396424 12.331344 11.756969 12.667151 14.731151 15.631690 4.326278 4.496940 5.925006 4.759634 6.670469 6.193865 4.644857 5.849440 4.306593 5.917920 2.268753 1.796117 1.794990 0.000000 9.168989 4.911620 8.953608 4.948474 3.727860 4.063347 2.434163 2.655560 6.148443 8.042484 6.542375 6.662274 8.448747 8.136591 4.771424 9.441266 10.577308 2.686065 2.164290 1.096354 3.439543 2.194302 3.910335 3.458237 4.053110 4.810388 6.871641 8.414985 6.019397 6.553939 6.145546 6.727446 9.552665 8.123080 8.760000 8.625998 9.410226 11.468212 10.392781 10.908341 0.000000 8.971442 6.366916 8.732845 3.781053 4.987879 2.482379 4.098379 5.358097 6.200005 8.505621 7.067925 7.115600 9.178498 8.531535 4.818724 8.965051 9.550187 2.719470 2.175362 3.441740 1.093089 3.936739 2.189558 3.457886 6.367635 7.759793 6.221170 9.161634 7.234216 6.774459 7.274553 6.827753 10.197739 9.383449 8.622176 9.242884 8.957354 10.544420 8.999493 9.757953 4.330190 0.000000 11.212572 4.701217 11.162783 6.249822 7.032046 4.903205 5.874135 4.660192 8.597149 10.852733 9.359446 9.455296 11.532053 10.923546 7.150359 11.332844 11.939370 4.678926 3.433510 3.909399 2.169412 3.433782 1.095155 2.164828 5.160703 6.685216 8.707312 11.423689 9.378954 9.023875 9.469875 9.161168 12.581626 11.629380 11.086139 11.582602 11.442028 12.894087 11.333497 12.210103 5.005489 2.522823 0.000000 12.262839 2.189928 12.286717 7.531380 7.511504 6.191081 6.171951 2.743414 9.566905 11.699981 10.151589 10.288575 12.293981 11.811088 8.064798 12.533529 13.371903 5.405353 3.930757 3.439562 3.454748 2.176322 2.190002 1.091251 2.782056 4.302537 9.941597 12.142937 9.896203 9.896740 10.033264 10.103593 13.390328 12.166170 12.189600 12.377529 12.674797 14.290720 12.881637 13.716984 4.357029 4.368452 2.511376 0.000000 11.234884 3.223593 11.175871 7.219964 5.984549 6.222134 4.734170 1.023231 8.432901 10.200976 8.724444 8.880265 10.584706 10.332816 7.078694 11.615114 12.782581 4.894690 3.942290 2.528438 4.762008 2.076080 4.521681 3.380727 2.065696 2.508385 9.178473 10.471117 8.098871 8.700038 8.264331 8.936560 11.677492 10.148217 11.012390 10.749575 11.675445 13.634745 12.573757 13.165926 2.310816 5.831082 5.491880 3.747735 0.000000 13.160669 3.185561 13.349457 9.656071 8.341168 8.650700 7.153849 2.753410 10.779223 12.319117 10.880316 11.256022 12.753582 12.653188 9.476468 13.691488 14.905740 7.342414 6.320374 4.948733 6.931110 4.126445 6.357934 5.009140 2.188914 1.105816 11.555760 12.442499 10.167258 10.781537 10.573577 11.394296 13.821009 12.224480 13.387012 13.059636 13.935098 15.683214 14.683597 15.384050 4.780035 8.016442 7.129811 4.851802 2.552738 0.000000 14.614463 2.564191 14.711158 10.644428 9.560464 9.520326 8.292443 3.369717 12.001047 13.737758 12.263277 12.439635 14.134664 13.894375 10.623188 15.077688 16.225066 8.286581 7.088377 5.791932 7.435385 4.670383 6.590124 5.178070 2.148068 1.099155 12.715370 13.946564 11.614387 12.174912 11.799289 12.448134 15.220235 13.650208 14.579046 14.269877 15.233617 17.051585 15.947658 16.653547 5.858409 8.514801 7.174221 4.687571 3.577357 1.792328 0.000000 13.727236 3.176723 13.617279 9.666019 8.358171 8.646264 7.155478 2.762637 10.828314 12.568434 11.138676 11.102390 12.819451 12.535425 9.506057 14.114033 15.311910 7.345941 6.324335 4.954595 6.933305 4.132192 6.359752 5.011974 2.187999 1.105882 11.612079 12.813345 10.437747 11.186727 10.391325 11.096975 13.895403 12.283827 13.272280 12.823725 14.096236 16.160677 15.130149 15.673382 4.786289 8.017256 7.130501 4.853453 2.569673 1.790516 1.791958 0.000000 0.4831407 0.0607746 0.0590214 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= 273 274 274 274 274 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 14751 LenP2D= 45156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.97D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 274 275 275 275 275 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1175.97324615223 -1174.70706477397 1.266181378259 -1175.93890338384 -1.231838609870 -1176.46984349033 -0.530940106491 -1176.47379351815 -0.003950027818 -1176.48981333198 -0.016019813831 -1176.49179308644 -0.001979754462 -1176.49195846002 -0.000165373581 -1176.49198880672 -0.000030346703 -1176.49199351526 -0.000004708541 -1176.49203637003 -0.000042854768 -1176.49203638720 -0.000000017166 -1176.49203857987 -0.000002192670 -1176.49204466941 -0.000006089541 -1176.49204558071 -0.000000911297 -1176.49204561811 -0.000000037409 -1176.49204561918 -0.000000001069 -1176.49204561938 -0.000000000196 -1176.49204561949 -0.000000000110 -1176.49204562 19 1.171887214830e+03 -6.984020795122e+03 2.514322140459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 402653184 MDV= 402463003 LenX= 402463003 LenY= 402370146 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. 5.03907357e-02 6.38293079e-01 -1.13501284e+00 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 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007522694 -0.068433280 -0.010682194 0.044326778 0.031340533 0.047988718 0.002107452 -0.010591601 -0.005780254 -0.066787373 0.004384152 -0.006817936 -0.067394117 -0.002907187 -0.016746807 0.068034369 0.003369017 0.017781086 0.068364700 -0.004556395 0.005983698 0.000972431 0.003681984 0.004857045 0.010789074 0.003362299 0.006066841 -0.007288773 -0.010033113 0.002079747 0.001912410 -0.012380141 -0.001656805 0.002238604 0.004887136 -0.006478517 -0.005510168 -0.005360342 -0.006804817 -0.002788999 0.005396841 -0.006534460 0.003296487 0.003284531 0.007137773 0.012905127 0.058496806 0.000332859 -0.010434089 0.000053033 0.014115222 -0.007973826 0.000454650 -0.000686978 -0.019529453 -0.001042591 -0.004971651 0.003863192 -0.003763780 -0.004643278 -0.003466249 0.009647356 0.012234937 0.005429548 -0.011461820 -0.013579088 -0.002957710 0.005959281 0.007066904 0.018378900 0.001390327 0.005318703 -0.048846282 -0.025423014 -0.041385457 0.014567287 -0.009180129 -0.008773312 0.007921312 -0.003403125 -0.005298629 0.000960904 0.015117900 0.006453459 0.000495349 0.003454755 -0.000476362 -0.002195207 0.000847060 -0.000207854 -0.000498790 -0.001442765 0.002209215 0.000039911 0.000896319 0.001221830 0.000486852 -0.001255996 0.001781861 0.002211196 0.000684601 0.000176500 -0.000270549 0.001471412 0.002391155 -0.000140660 -0.000149264 0.000654642 -0.002339963 0.007231404 0.004567959 0.001393091 -0.000950652 -0.002187496 0.004621432 0.003220245 0.001638922 -0.001666581 0.004945514 -0.003208392 -0.002720251 -0.000626489 -0.001516709 -0.002899992 -0.000632168 -0.001242531 0.001065415 0.001111214 0.001530198 -0.005428142 -0.000984927 -0.002265974 0.002231847 -0.000652978 -0.000394632 -0.004295804 -0.003450131 0.000636580 -0.002182332 0.001847330 0.001928620 -0.003475664 0.002146191 -0.003814341 0.068433280 0.016968937 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1176.51509634750 -1176.51517931541 -0.000082967906 -1176.51517687672 0.000002438686 -1176.51518076389 -0.000003887167 -1176.51545048663 -0.000269722746 -1176.51545700551 -0.000006518873 -1176.51545579669 0.000001208818 -1176.51545707987 -0.000001283182 -1176.51545711992 -0.000000040047 -1176.51545712135 -0.000000001437 -1176.51545712167 -0.000000000312 -1176.51545712169 -0.000000000029 -1176.51545712 12 1.170939697247e+03 -6.984604771328e+03 2.515257322372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 402653184 MDV= 402463003 LenX= 402463003 LenY= 402370146 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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0.51474 0.25138 0.50426 0.18047 0.49675 0.18597 0.50482 0.25637 0.50471 0.22505 0.50472 0.25599 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.277210 -0.253973 -0.398875 -0.058074 -0.069156 -0.084076 -0.092809 -0.447898 -0.104302 -0.048050 -0.497208 -0.447192 -0.465630 -0.420070 -0.007511 0.248763 -0.778236 -0.035152 0.329222 -0.577050 -0.370939 0.510104 -0.204250 -0.354424 0.215663 -0.799162 0.251762 0.266744 0.233150 0.259655 0.232013 0.216517 0.221436 0.211936 0.187940 0.217490 0.298741 0.254199 0.254165 0.207839 0.275335 0.283807 0.233878 0.315274 0.317276 0.238813 0.270235 0.239289 0.00000 -9.79674363e-01 6.19250836e-01 -1.70924092e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4901 1.5740 -4.3445 5.2490 -146.8224 -159.8192 -147.8746 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-0.000002045 0.000002627 -0.000003935 -0.000001830 0.000002642 -0.000002835 -0.000007972 0.000001097 -0.000001292 0.000005036 0.000000127 -0.000003633 -0.000011659 -0.000002398 -0.000002103 -0.000007790 -0.000001816 -0.000002426 -0.000008069 -0.000004785 332.23159999999973 AuxInfo=1/0/N:26,17,23,14,21,12,24,13,20,11,25,16,19,9,22,10,18,15,8,3,6,7,4,5,2,1/E:(21,22)(23,24)/CRV:3.3,5.3,7.3,9.3,11.3,12.3,13.3,15.3,17.3,18.3,21.2,22.2,23.2,24.2,25.1,26.1/rA:48O1O1NN2N2N2N2NCCCCCCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;;;s3;s9s10;s9;s10;s12s13;s4s5s9;s1s3;s16;s6s7;s18;s19;s19;s8s20;s21;s22s23;s2s8;s25;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s17;s17;s17;s20;s21;s23;s24;s8;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000270895 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H22N6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.23159999999973 0 1 AuxInfo=1/0/N:26,17,23,14,21,12,24,13,20,11,25,16,19,9,22,10,18,15,8,3,6,7,4,5,2,1/E:(21,22)(23,24)/CRV:3.3,5.3,7.3,9.3,11.3,12.3,13.3,15.3,17.3,18.3,21.2,22.2,23.2,24.2,25.1,26.1/rA:48O1O1NN2N2N2N2NCCCCCCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;;;s3;s9s10;s9;s10;s12s13;s4s5s9;s1s3;s16;s6s7;s18;s19;s19;s8s20;s21;s22s23;s2s8;s25;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s17;s17;s17;s20;s21;s23;s24;s8;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4325.inp" -scrdir="/scratch/" chk=000270895-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000270895 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 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000441 0.000085 0.079197 0.024917 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.495898e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2121.8922949481 304 712 304 94 94 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.23159999999973 AuxInfo=1/0/N:26,17,23,14,21,12,24,13,20,11,25,16,19,9,22,10,18,15,8,3,6,7,4,5,2,1/E:(21,22)(23,24)/CRV:3.3,5.3,7.3,9.3,11.3,12.3,13.3,15.3,17.3,18.3,21.2,22.2,23.2,24.2,25.1,26.1/rA:48O1O1NN2N2N2N2NCCCCCCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;;;s3;s9s10;s9;s10;s12s13;s4s5s9;s1s3;s16;s6s7;s18;s19;s19;s8s20;s21;s22s23;s2s8;s25;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s17;s17;s17;s20;s21;s23;s24;s8;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.515295 0.000000 2.320959 13.588649 0.000000 5.888236 9.088663 5.121212 0.000000 6.084583 8.545437 5.373954 2.445086 0.000000 6.947719 7.824911 6.416641 1.366694 2.802123 0.000000 7.110927 7.190418 6.616242 2.802552 1.361999 2.450490 0.000000 11.553703 2.349370 11.525853 7.280750 6.372731 6.152677 5.048047 0.000000 4.432562 10.837707 3.121027 2.477391 2.475480 3.726513 3.721764 8.757021 0.000000 2.839993 12.816048 1.481693 4.886367 4.468997 6.104540 5.770749 10.650991 2.573426 0.000000 3.303311 11.277508 2.509911 3.590213 3.030077 4.694640 4.276380 9.135969 1.554787 1.552345 0.000000 5.489122 11.434392 3.719662 3.518155 3.047671 4.663973 4.316301 9.288808 1.559228 3.002396 2.559483 0.000000 4.296377 13.328339 2.483053 5.468879 4.812067 6.702544 6.172973 11.099368 2.993623 1.546258 2.557134 2.556134 0.000000 5.226270 12.949500 3.115694 4.817630 4.474646 6.066822 5.794068 10.778879 2.561397 2.573032 2.992319 1.545230 1.549040 0.000000 5.365650 9.364631 4.484271 1.383111 1.384702 2.355831 2.354326 7.332410 1.505609 3.905068 2.524141 2.518455 4.385592 3.889058 0.000000 1.270328 13.886225 1.385884 5.634900 6.090914 6.834405 7.211507 11.911938 4.038918 2.505649 3.240466 4.939096 3.768199 4.489811 5.180244 0.000000 2.453645 14.872033 2.470080 6.369576 7.257904 7.567384 8.326404 12.998700 5.074499 3.867771 4.589120 5.928209 4.905328 5.383769 6.180175 1.526837 0.000000 7.433277 6.785965 7.015243 2.358638 2.357799 1.387114 1.390552 4.922348 4.166784 6.427456 4.917190 4.960795 6.962021 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0.000000 11.244681 2.909960 11.211469 6.454006 6.440619 5.122494 5.110778 2.501773 8.476296 10.625752 9.079766 9.206984 11.213694 10.726439 6.973862 11.485995 12.337026 4.314210 2.839571 2.455542 2.461580 1.423348 1.412147 0.000000 12.868640 1.264704 12.907364 8.619378 7.773041 7.443515 6.447226 1.400366 10.153571 12.035739 10.520209 10.680928 12.491291 12.173227 8.721854 13.260818 14.334595 6.265836 4.993620 3.770750 5.287338 2.546019 4.484881 3.077575 0.000000 13.598091 2.456162 13.652487 9.659241 8.490763 8.579537 7.240268 2.451796 10.940779 12.660587 11.194192 11.364621 13.041198 12.810652 9.580992 14.046022 15.213275 7.307956 6.180584 4.834488 6.668275 3.838130 5.974096 4.578799 1.528682 0.000000 4.246355 11.378572 2.822623 2.475292 3.362029 3.837916 4.459611 9.408081 1.107393 2.843129 2.184274 2.186854 3.383426 2.825227 2.106190 3.634536 4.393431 4.604425 6.046192 7.034553 6.674286 8.390300 8.079841 8.855928 10.789342 11.678240 0.000000 2.549176 13.152405 2.082805 5.700369 5.048684 6.830273 6.290903 10.970109 3.505153 1.106341 2.158071 3.972526 2.188350 3.523423 4.675490 2.631519 4.096761 7.029235 8.389650 8.938125 9.338219 10.301201 10.637774 11.089875 12.330703 12.873973 3.848180 0.000000 4.009506 10.829750 3.445460 4.014917 2.708443 4.921487 3.922458 8.609066 2.182699 2.178762 1.107065 2.826723 2.840260 3.397261 2.750378 4.156354 5.585578 4.829264 6.157947 6.594525 7.247249 7.973047 8.506866 8.843706 9.982498 10.533031 3.092337 2.435663 0.000000 2.717754 11.091275 2.697339 3.572679 3.372774 4.570258 4.411326 9.041117 2.204810 2.173312 1.104473 3.526316 3.501398 3.991393 2.790728 2.933730 4.254352 4.857193 6.170649 6.879879 6.992872 8.207819 8.290474 8.844768 10.397445 11.132833 2.515711 2.487972 1.783909 0.000000 5.988145 10.990599 4.430795 3.940955 2.719016 4.883344 3.958384 8.768557 2.179197 3.397937 2.819475 1.107403 2.840928 2.186633 2.736125 5.619572 6.760291 4.866483 6.239959 6.714562 7.319592 8.110966 8.604938 8.970446 10.149599 10.712626 3.089496 4.170084 2.634889 3.834251 0.000000 6.346223 11.331464 4.499066 3.418808 3.372322 4.484725 4.447129 9.273286 2.196048 4.008955 3.518786 1.106649 3.515611 2.188422 2.754134 5.694552 6.501894 4.900175 6.286950 7.051096 7.097967 8.409928 8.437571 9.034625 10.643663 11.395560 2.509646 5.027683 3.833086 4.370566 1.783261 0.000000 4.514207 14.433399 2.682455 6.452425 5.917455 7.724737 7.278594 12.201784 3.998537 2.186732 3.515996 3.521035 1.106991 2.201123 5.439863 3.882636 4.841726 8.044557 9.498039 10.099971 10.444092 11.513801 11.804810 12.308538 13.592386 14.125510 4.209241 2.552590 3.847072 4.336302 3.854805 4.363462 0.000000 4.878937 13.031987 3.415160 5.817192 4.677111 6.932056 6.001226 10.746277 3.400251 2.159370 2.824367 2.826176 1.107206 2.173592 4.576825 4.585298 5.850068 6.972381 8.366472 8.783620 9.462260 10.184160 10.761639 11.104511 12.119335 12.551819 4.061937 2.444810 2.657820 3.820715 2.661487 3.835692 1.779391 0.000000 5.153050 13.474723 2.877109 4.889705 5.081084 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1.095154 2.164827 5.160702 6.685215 8.707312 11.423689 9.378954 9.023876 9.469874 9.161169 12.581625 11.629380 11.086138 11.582601 11.442028 12.894087 11.333497 12.210102 5.005489 2.522823 0.000000 12.262838 2.189929 12.286717 7.531380 7.511505 6.191081 6.171951 2.743413 9.566905 11.699982 10.151589 10.288576 12.293982 11.811088 8.064799 12.533529 13.371903 5.405352 3.930756 3.439562 3.454747 2.176322 2.190002 1.091251 2.782056 4.302537 9.941597 12.142938 9.896203 9.896741 10.033264 10.103593 13.390328 12.166170 12.189600 12.377529 12.674797 14.290720 12.881636 13.716984 4.357029 4.368452 2.511376 0.000000 11.234883 3.223593 11.175871 7.219964 5.984549 6.222133 4.734170 1.023232 8.432901 10.200976 8.724444 8.880265 10.584707 10.332817 7.078694 11.615114 12.782580 4.894690 3.942290 2.528438 4.762008 2.076080 4.521681 3.380727 2.065697 2.508385 9.178473 10.471118 8.098871 8.700038 8.264330 8.936560 11.677491 10.148217 11.012389 10.749574 11.675445 13.634745 12.573756 13.165926 2.310815 5.831082 5.491880 3.747735 0.000000 13.160668 3.185560 13.349457 9.656070 8.341168 8.650699 7.153848 2.753409 10.779222 12.319116 10.880316 11.256022 12.753582 12.653188 9.476468 13.691488 14.905739 7.342413 6.320373 4.948733 6.931109 4.126444 6.357933 5.009139 2.188914 1.105816 11.555759 12.442499 10.167258 10.781537 10.573576 11.394295 13.821009 12.224480 13.387012 13.059635 13.935097 15.683214 14.683596 15.384049 4.780034 8.016441 7.129810 4.851801 2.552737 0.000000 14.614463 2.564191 14.711159 10.644429 9.560465 9.520327 8.292444 3.369717 12.001047 13.737758 12.263278 12.439635 14.134665 13.894376 10.623189 15.077689 16.225066 8.286581 7.088377 5.791932 7.435385 4.670384 6.590124 5.178071 2.148068 1.099156 12.715371 13.946565 11.614388 12.174913 11.799290 12.448135 15.220236 13.650209 14.579047 14.269877 15.233618 17.051585 15.947658 16.653547 5.858409 8.514802 7.174221 4.687572 3.577358 1.792328 0.000000 13.727236 3.176722 13.617280 9.666019 8.358171 8.646263 7.155478 2.762637 10.828314 12.568434 11.138676 11.102390 12.819451 12.535426 9.506058 14.114033 15.311910 7.345941 6.324335 4.954595 6.933304 4.132192 6.359752 5.011974 2.187999 1.105882 11.612079 12.813346 10.437747 11.186728 10.391325 11.096975 13.895403 12.283827 13.272280 12.823725 14.096236 16.160677 15.130149 15.673382 4.786289 8.017256 7.130500 4.853452 2.569673 1.790516 1.791958 0.000000 C18H22N6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.23159999999973 AuxInfo=1/0/N:26,17,23,14,21,12,24,13,20,11,25,16,19,9,22,10,18,15,8,3,6,7,4,5,2,1/E:(21,22)(23,24)/CRV:3.3,5.3,7.3,9.3,11.3,12.3,13.3,15.3,17.3,18.3,21.2,22.2,23.2,24.2,25.1,26.1/rA:48O1O1NN2N2N2N2NCCCCCCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;;;s3;s9s10;s9;s10;s12s13;s4s5s9;s1s3;s16;s6s7;s18;s19;s19;s8s20;s21;s22s23;s2s8;s25;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s17;s17;s17;s20;s21;s23;s24;s8;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4831407 0.0607746 0.0590214 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= 20100 NPrTT= 102990 LenC2= 14751 LenP2D= 45156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.97D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 274 275 275 275 275 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1175.99678001655 -1175.90287077145 0.093909245104 -1174.18471049019 1.718160281261 -1176.04477824485 -1.860067754662 -1176.37242294931 -0.327644704458 -1176.48775861817 -0.115335668865 -1176.50754675246 -0.019788134281 -1176.51406222821 -0.006515475757 -1176.51467894105 -0.000616712835 -1176.51489532595 -0.000216384897 -1176.51502793002 -0.000132604078 -1176.51514740104 -0.000119471022 -1176.51520976413 -0.000062363088 -1176.51521785607 -0.000008091940 -1176.51526795184 -0.000050095764 -1176.51527436450 -0.000006412665 -1176.51527048853 0.000003875976 -1176.51527542778 -0.000004939252 -1176.51527561933 -0.000000191553 -1176.51527562441 -0.000000005082 -1176.51527562465 -0.000000000238 -1176.51527562463 0.000000000022 -1176.51527562470 -0.000000000070 -1176.51527562 23 1.170940700725e+03 -6.984606146601e+03 2.515257875303e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300046 IEndB= 300046 NGot= 402653184 MDV= 402462499 LenX= 402462499 LenY= 402369642 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652396 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= 600000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 8.83D+02 1.78D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 3.26D+02 4.37D+00. 144 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 6.10D-01 7.46D-02. 144 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 4.53D-04 1.50D-03. 105 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 7.59D-08 2.86D-05. 12 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 6.20D-12 1.68D-07. 2 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 1.94D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 695 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 417.579 7.982 229.311 22.789 -18.049 169.283 655.174 31.804 477.191 53.745 -70.092 318.031 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7100.600S 2018-03-16T14:17:41.000+01:00 -18.74935 -18.72614 -14.07364 -14.07307 -14.07218 -14.07134 -14.05454 -14.02641 -10.01997 -10.00369 -9.99888 -9.99670 -9.97029 -9.94547 -9.93927 -9.92571 -9.92410 -9.91880 -9.91632 -9.91575 -9.91377 -9.91136 -9.90931 -9.90825 -9.90249 -9.90106 -1.00912 -0.96291 -0.94043 -0.92731 -0.87590 -0.84615 -0.83596 -0.78817 -0.76167 -0.71910 -0.70770 -0.69722 -0.69176 -0.68634 -0.66776 -0.65830 -0.63550 -0.58826 -0.57448 -0.56997 -0.56604 -0.54134 -0.53673 -0.53192 -0.50835 -0.50085 -0.45881 -0.45312 -0.44581 -0.44119 -0.43691 -0.42227 -0.41864 -0.41810 -0.41776 -0.40908 -0.40581 -0.39658 -0.39321 -0.37411 -0.37141 -0.37077 -0.36740 -0.36233 -0.35620 -0.34937 -0.34448 -0.33865 -0.33710 -0.33433 -0.33237 -0.32558 -0.32310 -0.31151 -0.30837 -0.30561 -0.29898 -0.29639 -0.28174 -0.27798 -0.27213 -0.27147 -0.23703 -0.21612 -0.21471 -0.20991 -0.19751 -0.19044 -0.14524 -0.11496 -0.06127 -0.04362 -0.01887 -0.01698 0.02469 0.03741 0.03952 0.08052 0.08462 0.08581 0.08789 0.09337 0.09647 0.10155 0.10267 0.10942 0.11206 0.11854 0.12324 0.13256 0.13520 0.13763 0.14171 0.14466 0.14915 0.15640 0.15799 0.16201 0.16608 0.16681 0.17041 0.17286 0.17338 0.17608 0.18020 0.18432 0.19535 0.19987 0.20219 0.20815 0.21135 0.21214 0.22541 0.22835 0.23459 0.24143 0.24221 0.25004 0.25329 0.25557 0.25915 0.26353 0.26963 0.27081 0.27469 0.28297 0.28586 0.29018 0.29334 0.29982 0.30512 0.30872 0.31116 0.31170 0.31968 0.32437 0.33161 0.33818 0.34703 0.34963 0.35376 0.35732 0.36041 0.36582 0.37117 0.37407 0.37967 0.38424 0.39033 0.39451 0.40324 0.40658 0.40905 0.41589 0.42911 0.43237 0.43434 0.44133 0.45913 0.46225 0.46792 0.46908 0.47189 0.47672 0.49576 0.49840 0.50427 0.50857 0.51256 0.52184 0.53552 0.54644 0.55455 0.56170 0.56602 0.57425 0.57505 0.59954 0.60615 0.60995 0.61643 0.62255 0.63666 0.63931 0.64482 0.65641 0.66283 0.66590 0.67757 0.68745 0.70844 0.72065 0.74800 0.74901 0.75947 0.76463 0.79131 0.80112 0.80512 0.81348 0.82583 0.84012 0.86646 0.87353 0.88645 0.90836 0.91120 0.91465 0.93095 0.94649 0.96243 0.96956 0.98550 0.99424 1.00542 1.02121 1.02452 1.03815 1.04091 1.04597 1.05017 1.06610 1.06963 1.08442 1.10435 1.11392 1.11919 1.13479 1.14348 1.15732 1.16444 1.17252 1.19609 1.22126 1.22597 1.24125 1.24496 1.25606 1.27344 1.30487 1.33948 1.36565 1.37472 1.39578 1.41861 1.46610 1.48647 1.50845 1.54507 1.56543 1.66190 1.68999 22.28366 22.39551 22.39952 22.42160 22.50615 22.53644 22.55348 22.58591 22.60070 22.60951 22.61387 22.64385 22.65805 22.66947 22.67223 22.69771 22.71300 22.77324 31.36592 31.45177 31.48072 31.48697 31.53975 31.55919 41.53195 41.55955 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.277231 -0.254023 -0.398972 -0.058137 -0.069194 -0.084124 -0.092865 -0.447992 -0.104006 -0.047826 -0.497127 -0.447163 -0.465664 -0.420054 -0.007394 0.248777 -0.778209 -0.035007 0.329250 -0.577047 -0.371025 0.510290 -0.204241 -0.354592 0.215784 -0.799142 0.251681 0.266729 0.233049 0.259581 0.231941 0.216505 0.221431 0.211882 0.187870 0.217457 0.298745 0.254193 0.254157 0.207827 0.275335 0.283814 0.233857 0.315286 0.317289 0.238807 0.270228 0.239273 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 O O N N N N N N C C C C C C C C C C C C C C C C C C -0.277231 -0.254023 -0.100228 -0.058137 -0.069194 -0.084124 -0.092865 -0.130703 0.147675 0.218902 -0.004497 0.001282 -0.032352 -0.014727 -0.007394 0.248777 -0.062032 -0.035007 0.329250 -0.301712 -0.087211 0.510290 0.029616 -0.039306 0.215784 -0.050835 0.00000 -9.66009056e-01 -1.55944505e+00 -9.48575354e-01 4.17579436e+02 7.98165126e+00 2.29310567e+02 2.27890083e+01 -1.80486586e+01 1.69282754e+02 -74.6233 -10.8558 -3.7339 -2.4624 -0.0011 0.0005 0.0006 7.6544 11.3544 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -74.6221 -4.2567 11.2478 31.5648 38.9548 48.4133 54.7016 63.9378 84.1363 89.7068 93.5325 108.7354 130.6350 162.4597 165.5694 182.5430 200.7034 218.2901 247.2769 252.9919 292.0269 296.8852 329.0365 343.2115 364.0522 365.8342 410.7279 431.8496 446.0022 455.0463 477.3827 490.5559 515.7890 524.1456 527.3738 580.0911 585.8609 598.4399 619.4531 627.5722 639.0702 649.1762 664.2112 685.7984 705.3915 743.9478 777.0720 808.7636 818.3316 831.9724 842.2536 846.4630 868.6852 888.4596 897.0932 921.2156 923.6573 925.8365 941.8784 955.7936 970.5741 975.3754 982.5040 990.4316 994.9493 1011.5728 1026.8486 1032.7542 1041.5493 1050.0832 1056.2948 1061.0041 1085.1258 1094.1461 1115.6444 1150.5709 1161.3297 1179.7582 1185.2439 1205.4928 1230.4102 1241.5378 1244.9772 1261.8061 1266.6114 1270.7242 1297.8769 1309.8671 1312.5563 1320.6865 1331.7774 1344.9177 1345.6221 1355.7279 1367.0188 1372.3380 1376.0833 1378.1671 1387.8622 1392.2401 1421.6343 1449.8116 1451.9989 1453.7825 1460.2818 1463.1812 1468.1149 1471.2356 1475.8286 1483.0701 1484.7614 1522.9174 1592.3929 1613.1006 1614.7253 1636.4807 2960.2481 2984.8731 2986.5623 2988.5815 2994.8853 2997.3860 3007.2300 3021.3389 3033.2815 3045.4175 3052.7160 3069.0864 3073.5699 3094.9355 3100.4926 3135.4132 3137.3363 3147.0925 3178.9932 3196.2303 3520.9695 3551.9948 1.0463 7.3560 4.6656 5.1400 5.5344 8.5345 6.7953 4.4168 1.8700 1.6586 3.2532 4.0052 4.0423 5.1062 4.9992 4.5238 3.7155 4.4570 2.7629 3.7735 12.1004 4.4787 3.4560 2.8558 4.5707 5.2634 3.3405 2.7485 3.6540 3.1638 2.1873 3.5534 1.5922 3.5470 4.0410 3.2636 3.4644 3.1943 3.2195 4.5074 5.3602 4.9823 1.6714 4.4815 2.1000 3.9466 3.1647 4.2324 3.2256 1.7228 1.7975 3.9045 2.9703 2.5261 2.2353 2.5642 3.1553 2.1547 5.6694 1.3756 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