Gaussian 09 GINC-KIMIK2030 CBGUSER 000104185 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 362.2789999999997 0 1 AuxInfo=1/0/N:27,28,21,22,26,25,24,23,19,20,13,18,29,10,14,7,17,16,11,12,9,15,8,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.2,26.2/rA:48ONNN2N2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC2HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s4s7;s1s7;;s2;s1s10;s7s10;s3;s2s5;s4s11;s9s15;s12s14;s10;s14s19;s3;s3;s11;s16;s23;s24s25;s21;s22;s6s17;s13;s18;s19;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23223.inp" -scrdir="/scratch/" chk=000104185.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000104185 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 14 14 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 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 R51 R52 1 1 2 2 2 3 3 3 4 4 5 5 6 7 7 7 9 10 10 10 11 11 12 13 14 14 15 16 17 18 19 19 20 21 21 21 22 22 22 23 23 24 24 25 25 26 27 27 27 28 28 28 9 12 8 11 15 14 21 22 8 16 15 48 29 8 9 13 17 12 13 19 16 23 18 30 18 20 17 24 29 31 20 32 33 27 34 35 28 36 37 25 38 26 39 26 40 41 42 43 44 45 46 47 1.3967 1.3743 1.3901 1.3924 1.4093 1.4104 1.4494 1.4494 1.3167 1.3668 1.2905 1.0237 1.1601 1.4223 1.4574 1.3437 1.3464 1.3957 1.4578 1.3983 1.394 1.4035 1.3954 1.0857 1.3942 1.395 1.503 1.4063 1.427 1.0843 1.3963 1.0873 1.0843 1.5154 1.0957 1.0975 1.5153 1.098 1.0947 1.3997 1.0835 1.3971 1.0857 1.3923 1.0872 1.0867 1.0933 1.0935 1.0952 1.0944 1.0933 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 8 11 14 14 21 8 15 8 8 9 2 2 4 1 1 7 12 12 13 2 2 16 1 1 10 7 7 10 3 3 18 2 2 5 4 4 11 9 9 15 12 12 14 10 10 20 14 14 19 3 3 3 27 27 34 3 3 3 28 28 36 11 11 25 16 16 26 23 23 26 24 24 25 21 21 21 42 42 43 22 22 22 45 45 46 1 2 2 2 3 3 3 4 5 7 7 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 12 11 15 15 21 22 22 16 48 9 13 13 4 7 7 7 17 17 13 19 19 16 23 23 10 18 18 10 30 30 18 20 20 5 17 17 11 24 24 15 29 29 14 31 31 20 32 32 19 33 33 27 34 35 34 35 35 28 36 37 36 37 37 25 38 38 26 39 39 26 40 40 25 41 41 42 43 44 43 44 44 45 46 47 46 47 47 119.6737 106.3349 125.5626 128.1025 120.4195 120.4207 119.1567 105.8456 111.7032 120.7838 118.1622 121.0541 111.908 116.9605 131.1315 119.1099 120.3558 120.5343 118.8041 119.4771 121.7188 104.8673 133.7545 121.3782 122.1123 117.2687 120.619 119.246 122.9292 117.8249 119.992 119.9691 120.0389 119.5206 115.3376 125.1418 111.0442 128.9336 120.0222 120.8211 120.1442 119.0346 119.6854 116.8003 123.5036 120.0137 120.7793 119.207 120.1659 123.6633 116.1707 109.7249 112.6687 110.198 111.9778 107.8189 104.2204 109.7239 109.6957 113.7544 107.6956 112.1279 103.5008 117.927 122.4806 119.5925 118.8746 120.8109 120.3144 121.1921 119.3074 119.5005 120.6059 119.6192 119.7749 111.687 113.1869 109.6952 107.385 107.0726 107.5437 112.2361 111.7017 109.8352 107.9568 107.7926 107.1068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A88 A89 6 6 29 29 17 17 3 3 -1 -2 180.0119 estimate D2E/DX2|estimate D2E/DX2 180.0118 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 12 12 9 9 11 11 15 15 8 8 15 15 8 8 11 11 21 21 22 22 14 14 14 22 22 22 14 14 14 21 21 21 16 16 8 8 48 48 9 9 13 13 8 8 13 13 8 8 9 9 1 1 7 7 13 13 19 19 12 12 19 19 12 12 13 13 2 2 23 23 2 2 16 16 1 1 10 10 3 3 20 20 3 3 18 18 2 2 5 5 4 4 11 11 10 10 32 32 3 3 3 34 34 34 35 35 35 3 3 3 36 36 36 37 37 37 11 11 38 38 16 16 39 39 23 23 40 40 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 9 9 12 12 8 8 8 8 11 11 11 11 15 15 15 15 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 8 8 16 16 15 15 8 8 8 8 9 9 9 9 13 13 13 13 17 17 17 17 12 12 12 12 13 13 13 13 19 19 19 19 16 16 16 16 23 23 23 23 18 18 18 18 18 18 18 18 20 20 20 20 17 17 17 17 24 24 24 24 20 20 20 20 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 25 25 25 25 26 26 26 26 26 26 26 26 7 17 10 18 4 7 4 7 16 23 16 23 5 17 5 17 18 20 18 20 27 34 35 27 34 35 28 36 37 28 36 37 2 7 11 24 2 17 2 4 2 4 1 17 1 17 10 30 10 30 15 29 15 29 1 18 1 18 7 30 7 30 20 32 20 32 4 24 4 24 25 38 25 38 14 31 14 31 12 31 12 31 19 33 19 33 9 29 9 29 26 39 26 39 14 33 14 33 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 26 40 26 40 25 41 25 41 24 41 24 41 -0.0178 179.9884 0.0024 -179.9912 0.0298 -179.955 -179.9747 0.0405 -0.0174 179.9532 179.9872 -0.0422 179.9509 -0.0553 -0.0546 179.9392 179.9889 0.0039 -0.6591 179.3558 -81.0658 44.4277 160.3605 99.5741 -134.9324 -18.9996 88.9342 -152.9466 -37.5768 -91.7057 26.4135 141.7833 -0.0289 179.9532 0.0171 -179.953 179.9967 0.0036 -0.0018 -179.9831 179.9715 -0.0099 179.9889 -0.0173 0.0164 -179.9898 -179.9727 0.0122 0.0005 179.9854 179.9945 -0.0251 0.0007 179.9811 0.0145 -179.992 -179.9847 0.0087 -0.0157 179.9986 179.9835 -0.0022 -0.015 -179.9933 179.9857 0.0074 0.0008 179.9739 -179.9743 -0.0012 -179.9822 0.0301 -0.0155 179.9968 -179.9984 1.1492 0.0079 -178.8445 179.9968 -1.2316 -0.0181 178.7534 179.9969 -0.0606 0.0118 179.9544 0.0329 -179.9477 -179.9738 0.0456 179.9802 -0.0265 0.0125 -179.9943 0.0048 -179.9419 179.9835 0.0368 -64.493 56.8492 176.9565 169.6186 -69.0392 51.068 55.5411 176.8833 -63.0094 -55.8028 65.6089 -175.6979 -175.1565 -53.7448 64.9484 71.6228 -166.9654 -48.2723 0.0213 -179.9879 -179.9907 0.0002 -0.0068 179.9942 179.9999 0.0009 -0.0104 179.9886 179.9988 -0.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 279 288 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= 22578 NPrTT= 117069 LenC2= 17424 LenP2D= 53655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 3.14D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00334 0.00563 0.01031 0.01090 0.01116 0.01204 0.01579 0.01701 0.01749 0.01752 0.01869 0.01892 0.01921 0.01969 0.01988 0.02006 0.02029 0.02062 0.02066 0.02067 0.02070 0.02098 0.02108 0.02122 0.02125 0.02136 0.02141 0.02142 0.02156 0.02163 0.02183 0.02189 0.02238 0.02422 0.02704 0.03141 0.04261 0.04474 0.05539 0.05553 0.05616 0.05628 0.05742 0.05762 0.07157 0.09517 0.09870 0.10023 0.13079 0.13278 0.14567 0.15839 0.15985 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16046 0.16177 0.16193 0.21732 0.21997 0.22207 0.22399 0.22575 0.22739 0.23449 0.23741 0.24537 0.24591 0.24793 0.24856 0.24968 0.24990 0.25000 0.25000 0.25002 0.25156 0.25249 0.25518 0.27485 0.30848 0.31091 0.31339 0.33454 0.33948 0.34110 0.34225 0.34247 0.34294 0.34366 0.34404 0.34433 0.34580 0.34681 0.34995 0.35133 0.35176 0.35197 0.35321 0.35343 0.35484 0.35536 0.35622 0.38004 0.38335 0.38961 0.41041 0.41367 0.41404 0.41504 0.41950 0.42196 0.42376 0.43457 0.43824 0.44044 0.44646 0.44946 0.45315 0.45471 0.45739 0.45823 0.46478 0.46641 0.47458 0.48104 0.50040 0.54133 0.55236 0.59659 0.69849 1.24026 RFO step: Lambda=-1.54828018D-07. 1 2 0.00092085 0.00000058 0.00000041 0.00000002 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 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.64279 2.66671 2.68896 2.67206 2.69283 2.62829 2.80210 2.80216 2.54105 2.66719 2.48311 1.96221 2.26494 2.73666 2.72995 2.63679 2.63971 2.70461 2.70365 2.69706 2.71883 2.66364 2.63500 2.06834 2.70758 2.73073 2.80406 2.67113 2.69505 2.06184 2.63620 2.07074 2.06357 2.92386 2.09103 2.08686 2.92375 2.08772 2.08965 2.66790 2.06105 2.66289 2.06722 2.69517 2.07050 2.07043 2.08562 2.08561 2.08911 2.08528 2.08606 2.08863 2.10381 1.85650 2.18120 2.24549 2.11444 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2.63619 2.07076 2.06355 2.92390 2.09105 2.08690 2.92377 2.08771 2.08974 2.66796 2.06105 2.66293 2.06723 2.69524 2.07052 2.07044 2.08565 2.08566 2.08913 2.08530 2.08608 2.08865 2.10387 1.85649 2.18120 2.24550 2.11445 2.11082 2.05504 1.83066 1.95931 2.03255 2.15308 2.09755 1.97066 2.09006 2.22247 2.08742 2.04574 2.15003 2.07598 2.02507 2.18212 1.83097 2.31789 2.13433 2.10051 2.02434 2.15832 2.10104 2.07036 2.11178 2.11517 2.11693 2.05098 2.06024 1.99492 2.22802 1.93600 2.24913 2.09806 2.11761 2.11633 2.04925 2.08899 2.05503 2.13915 2.12567 2.07075 2.08676 2.11720 2.09656 2.06941 1.99625 1.90798 1.87118 1.92207 1.90807 1.85218 1.99635 1.87419 1.90223 1.91073 1.92162 1.85275 2.03397 2.10152 2.14770 2.05642 2.09776 2.12900 2.12715 2.07692 2.07911 2.11644 2.08666 2.08008 1.93911 1.94549 1.91993 1.88316 1.88692 1.88733 1.94463 1.94072 1.91981 1.88513 1.88561 1.88598 3.17300 3.14146 -0.00103 3.14031 -0.00031 -3.13560 0.00014 -3.14038 3.14108 0.00056 -0.00016 3.14089 -3.14106 -0.00002 -3.14100 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Force|Maximum Displacement|RMS Displacement| 0.000170 0.000018 0.006346 0.000921 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.263799e-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 R51 R52 1 1 2 2 2 3 3 3 4 4 5 5 6 7 7 7 9 10 10 10 11 11 12 13 14 14 15 16 17 18 19 19 20 21 21 21 22 22 22 23 23 24 24 25 25 26 27 27 27 28 28 28 9 12 8 11 15 14 21 22 8 16 15 48 29 8 9 13 17 12 13 19 16 23 18 30 18 20 17 24 29 31 20 32 33 27 34 35 28 36 37 25 38 26 39 26 40 41 42 43 44 45 46 47 1.3985 1.4112 1.4229 1.414 1.425 1.3908 1.4828 1.4828 1.3447 1.4114 1.314 1.0384 1.1986 1.4482 1.4446 1.3953 1.3969 1.4312 1.4307 1.4272 1.4387 1.4095 1.3944 1.0945 1.4328 1.445 1.4838 1.4135 1.4262 1.0911 1.395 1.0958 1.092 1.5472 1.1065 1.1043 1.5472 1.1048 1.1058 1.4118 1.0907 1.4091 1.0939 1.4262 1.0957 1.0956 1.1037 1.1037 1.1055 1.1035 1.1039 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 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 9 8 8 11 14 14 21 8 15 8 8 9 2 2 4 1 1 7 12 12 13 2 2 16 1 1 10 7 7 10 3 3 18 2 2 5 4 4 11 9 9 15 12 12 14 10 10 20 14 14 19 3 3 3 27 27 34 3 3 3 28 28 36 11 11 25 16 16 26 23 23 26 24 24 25 21 21 21 42 42 43 22 22 22 45 45 46 1 2 2 2 3 3 3 4 5 7 7 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 12 11 15 15 21 22 22 16 48 9 13 13 4 7 7 7 17 17 13 19 19 16 23 23 10 18 18 10 30 30 18 20 20 5 17 17 11 24 24 15 29 29 14 31 31 20 32 32 19 33 33 27 34 35 34 35 35 28 36 37 36 37 37 25 38 38 26 39 39 26 40 40 25 41 41 42 43 44 43 44 44 45 46 47 46 47 47 120.5397 106.3694 124.9736 128.657 121.1484 120.9466 117.7402 104.8883 112.2557 116.4673 123.3504 120.1822 112.9103 119.7444 127.3452 119.6009 117.2154 123.1837 118.9453 116.0301 125.0235 104.9075 132.8055 122.287 120.3529 115.9867 123.6593 120.3789 118.6239 120.9972 121.1935 121.2842 117.5158 118.0428 114.3053 127.6518 110.9245 128.8648 120.2107 121.3256 121.2542 117.4202 119.6908 117.746 122.5624 121.7906 118.6459 119.5634 121.3051 120.1229 118.5713 114.3655 109.3209 107.2036 110.1391 109.3206 106.1311 114.3701 107.381 108.9865 109.4751 110.1148 106.1617 116.5391 120.4088 123.0521 117.8247 120.1965 121.9788 121.876 118.9991 119.1249 121.2625 119.5553 119.1821 111.0979 111.4729 110.0025 107.8993 108.1134 108.1351 111.4241 111.19 109.9947 108.0122 108.0379 108.0583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A88 6 29 17 3 -1 181.7975 -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 12 12 9 9 11 11 15 15 8 8 15 15 8 8 11 11 21 21 22 22 14 14 14 22 22 22 14 14 14 21 21 21 16 16 8 8 48 48 9 9 13 13 8 8 13 13 8 8 9 9 1 1 7 7 13 13 19 19 12 12 19 19 12 12 13 13 2 2 23 23 2 2 16 16 1 1 10 10 3 3 20 20 3 3 18 18 2 2 5 5 4 4 11 11 10 10 32 32 3 3 3 34 34 34 35 35 35 3 3 3 36 36 36 37 37 37 11 11 38 38 16 16 39 39 23 23 40 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 9 9 12 12 8 8 8 8 11 11 11 11 15 15 15 15 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 8 8 16 16 15 15 8 8 8 8 9 9 9 9 13 13 13 13 17 17 17 17 12 12 12 12 13 13 13 13 19 19 19 19 16 16 16 16 23 23 23 23 18 18 18 18 18 18 18 18 20 20 20 20 17 17 17 17 24 24 24 24 20 20 20 20 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 25 25 25 25 26 26 26 26 26 26 26 7 17 10 18 4 7 4 7 16 23 16 23 5 17 5 17 18 20 18 20 27 34 35 27 34 35 28 36 37 28 36 37 2 7 11 24 2 17 2 4 2 4 1 17 1 17 10 30 10 30 15 29 15 29 1 18 1 18 7 30 7 30 20 32 20 32 4 24 4 24 25 38 25 38 14 31 14 31 12 31 12 31 19 33 19 33 9 29 9 29 26 39 26 39 14 33 14 33 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 26 40 26 40 25 41 25 41 24 41 24 -0.0633 179.9244 -0.0179 -179.6559 0.0109 -179.9294 179.973 0.0327 -0.0108 179.9582 -179.9711 -0.0021 -179.9633 0.0107 -0.0098 179.9642 175.9467 -4.9992 0.7172 179.7713 -76.9403 47.0677 161.698 98.4374 -137.5546 -22.9243 81.3174 -156.9933 -42.4018 -94.0701 27.6193 142.2108 -0.0057 179.9291 -0.0016 -179.9837 179.9912 0.0211 -0.0368 -179.9676 179.8489 -0.0819 179.9848 -0.0021 0.0953 -179.8917 -179.9265 0.0457 -0.0449 179.9273 -179.94 -0.0085 0.0473 179.9787 0.068 179.677 -179.5772 0.0318 -0.0358 179.9926 179.5748 -0.3967 -0.0188 179.8284 -179.6397 0.2075 0.008 179.9918 -179.9651 0.0187 -179.9728 0.028 -0.0082 179.9926 -179.8717 0.4507 0.5037 -179.1739 178.0783 -2.2603 -1.0103 178.6511 -178.048 1.6595 1.0397 -179.2528 -0.0499 -179.9839 179.9211 -0.0129 179.9684 -0.0176 -0.0122 -179.9983 -0.5329 179.7552 179.6213 -0.0907 -61.5693 58.813 178.756 174.8612 -64.7565 55.1865 58.6193 179.0016 -61.0554 -57.6838 62.8718 -177.4683 -178.2169 -57.6613 61.9986 65.428 -174.0164 -54.3565 -0.008 179.9904 179.9912 -0.0105 -0.0036 -179.9923 179.9822 -0.0065 0.0142 -179.9971 -179.9842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 362.2789999999997 AuxInfo=1/0/N:27,28,21,22,26,25,24,23,19,20,13,18,29,10,14,7,17,16,11,12,9,15,8,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.2,26.2/rA:48ONNN2N2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC2HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s4s7;s1s7;;s2;s1s10;s7s10;s3;s2s5;s4s11;s9s15;s12s14;s10;s14s19;s3;s3;s11;s16;s23;s24s25;s21;s22;s6s17;s13;s18;s19;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.194677 0.000000 4.793537 8.693509 0.000000 4.947905 2.243180 8.589097 0.000000 4.859029 2.333186 9.652325 4.567016 0.000000 3.506875 4.878692 7.584757 6.759012 3.703338 0.000000 2.460817 2.397515 6.407628 2.494006 4.145872 4.864485 0.000000 3.764531 1.390120 7.810104 1.316656 3.636329 5.456957 1.422277 0.000000 1.396748 2.798463 6.060568 3.773772 3.675449 3.464761 1.457423 2.503743 0.000000 2.424018 4.814942 4.207163 4.385655 6.363904 5.895388 2.417620 3.717237 2.807855 0.000000 5.567830 1.392411 9.956593 2.275893 2.904527 6.086537 3.559290 2.227113 4.175692 5.933543 0.000000 1.374273 4.996380 3.702581 5.171163 6.058661 4.840669 2.787239 4.209515 2.395846 1.395709 6.285861 0.000000 2.830919 3.618383 5.664570 2.928913 5.488736 5.886751 1.343719 2.373278 2.439282 1.457817 4.597900 2.456405 0.000000 3.645827 7.352532 1.410430 7.179370 8.458740 6.777183 5.030324 6.421234 4.806990 2.796734 8.587821 2.411994 4.254173 0.000000 3.767743 1.409324 8.528902 3.592099 1.290464 3.567296 2.857173 2.489469 2.479039 5.090197 2.519291 4.874394 4.200681 7.285955 0.000000 5.893040 2.208665 9.852919 1.366759 4.224973 7.083818 3.547695 2.141106 4.581389 5.673218 1.394028 6.324435 4.230278 8.448494 3.591212 0.000000 2.380026 2.461361 7.173310 4.175333 2.481382 2.587041 2.435326 2.870068 1.346413 4.154267 3.808036 3.626860 3.657196 6.002909 1.503026 4.604873 0.000000 2.364950 6.353937 2.428763 6.548830 7.223565 5.383032 4.182557 5.604826 3.652268 2.424678 7.664783 1.395404 3.745855 1.394160 6.108136 7.718326 4.744926 0.000000 3.686562 6.078048 3.707704 5.287853 7.742480 7.193027 3.701031 4.867992 4.205547 1.398258 7.092130 2.413247 2.494742 2.419351 6.461509 6.639170 5.551900 2.794524 0.000000 4.156905 7.234942 2.429171 6.639971 8.684702 7.568951 4.837888 6.113641 5.027254 2.420358 8.338432 2.783517 3.767778 1.394957 7.436338 7.977451 6.338692 2.415919 1.396338 0.000000 6.099046 9.803092 1.449396 9.438999 10.935012 9.019140 7.446274 8.803455 7.288853 5.095463 11.002372 4.893940 6.525776 2.481976 9.767863 10.756009 8.470741 3.756467 4.237613 2.841428 0.000000 5.010937 9.149750 1.449412 9.373111 9.773882 7.214902 7.023841 8.446041 6.386151 5.097895 10.483439 4.236946 6.512972 2.482004 8.763661 10.558794 7.313006 2.841597 4.901332 3.757036 2.499706 0.000000 6.729822 2.571334 11.261065 3.600198 3.029142 6.641832 4.904151 3.618944 5.336071 7.303693 1.403529 7.566885 5.992218 9.910967 3.234104 2.439408 4.704547 8.924648 8.486933 9.717019 12.347473 11.712464 0.000000 7.282674 3.549358 11.090382 2.502317 5.318862 8.420875 4.897816 3.519174 5.984348 6.884965 2.425463 7.645755 5.427224 9.680327 4.877805 1.406332 5.986357 9.032569 7.721964 9.096412 11.915037 11.864885 2.828529 0.000000 7.957259 3.763123 12.340164 4.139794 4.416098 8.041315 5.932882 4.547587 6.561469 8.259730 2.401903 8.682687 6.867842 10.961182 4.604094 2.785303 6.046934 10.064781 9.337702 10.635007 13.350610 12.885313 1.399684 2.423058 0.000000 8.196604 4.139992 12.266904 3.724461 5.379715 8.826170 5.933910 4.512821 6.834564 8.084093 2.778534 8.719893 6.636105 10.862382 5.272144 2.413998 6.584304 10.115220 9.008180 10.364422 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3.803981 2.845187 0.000000 5.589119 1.413992 10.100881 2.347877 2.926527 6.104700 3.644792 2.271170 4.191341 6.064832 0.000000 1.411162 5.084379 3.721657 5.241334 6.164094 4.921542 2.829442 4.275336 2.439841 1.431220 6.392376 0.000000 2.836950 3.781333 5.717013 3.032505 5.665169 6.002880 1.395329 2.503186 2.461852 1.430709 4.771193 2.465228 0.000000 3.705051 7.497997 1.390832 7.344849 8.580151 6.821483 5.130462 6.566274 4.881775 2.897841 8.763764 2.444655 4.326597 0.000000 3.767045 1.424984 8.593099 3.664055 1.314007 3.546330 2.959586 2.525835 2.511633 5.202798 2.558752 4.950201 4.354408 7.388263 0.000000 5.921464 2.261873 10.025306 1.411417 4.290154 7.138869 3.607384 2.185289 4.589713 5.791422 1.438742 6.431960 4.381709 8.645571 3.662928 0.000000 2.386195 2.443972 7.220793 4.192464 2.512073 2.624388 2.499433 2.857443 1.396874 4.241012 3.815097 3.691439 3.756831 6.081063 1.483846 4.633164 0.000000 2.379078 6.415725 2.459987 6.629105 7.274616 5.390140 4.221834 5.665591 3.675486 2.490964 7.752217 1.394381 3.769645 1.432791 6.136172 7.826066 4.762776 0.000000 3.731931 6.265109 3.745615 5.460198 7.923512 7.298491 3.789922 5.036413 4.268864 1.427225 7.306046 2.424498 2.535290 2.475697 6.619123 6.853406 5.662687 2.833012 0.000000 4.202437 7.393171 2.471818 6.798574 8.830160 7.643296 4.916174 6.259987 5.084543 2.465932 8.526421 2.792026 3.802218 1.445043 7.559336 8.175038 6.425683 2.460509 1.395016 0.000000 6.181302 9.978954 1.482807 9.648008 11.071781 9.063535 7.570481 8.984406 7.384635 5.207999 11.214915 4.947445 6.619503 2.503326 9.889791 10.997476 8.565875 3.824277 4.305383 2.910459 0.000000 5.076992 9.245352 1.482841 9.515136 9.827195 7.197130 7.116397 8.558044 6.457875 5.214021 10.609003 4.289933 6.592020 2.500869 8.806217 10.721497 7.353446 2.895863 4.976284 3.836047 2.538587 0.000000 6.748832 2.587432 11.392180 3.683305 3.028519 6.638997 4.996357 3.666817 5.359595 7.437510 1.409537 7.671121 6.169985 10.077424 3.262863 2.494651 4.708342 9.001343 8.702587 9.902924 12.549123 11.817236 0.000000 7.317720 3.607808 11.281130 2.548293 5.389459 8.481485 4.957829 3.570791 5.998637 7.005213 2.472765 7.759042 5.575618 9.892999 4.957285 1.413501 6.022396 9.152057 7.947000 9.309192 12.179588 12.044693 2.903063 0.000000 7.976946 3.781392 12.487773 4.205172 4.428831 8.050393 6.010729 4.588778 6.578490 8.387288 2.399629 8.786989 7.034831 11.140722 4.641468 2.809244 6.055663 10.150901 9.557747 10.830390 13.572531 13.008233 1.411791 2.470985 0.000000 8.223189 4.176015 12.441470 3.774001 5.423241 8.862718 5.998934 4.555674 6.847810 8.205999 2.795193 8.828366 6.790461 11.062610 5.331384 2.417252 6.606391 10.220320 9.232246 10.571911 13.409406 13.113598 2.480705 1.409143 1.426225 0.000000 6.788275 10.420513 2.546703 9.972689 11.591239 9.710628 8.014120 9.385077 7.921335 5.664338 11.611304 5.544563 7.009824 3.273205 10.398137 11.328632 9.121617 4.545164 4.678862 3.398598 1.547241 3.486457 12.953493 12.463045 13.931624 13.713330 0.000000 5.317186 9.436336 2.546749 9.860786 9.849766 7.058699 7.444472 8.850145 6.678440 5.740779 10.809628 4.723535 7.045066 3.308642 8.902311 11.008847 7.449583 3.424580 5.641991 4.611199 3.446063 1.547184 11.963707 12.348793 13.186915 13.363421 3.791219 0.000000 2.776511 3.743593 7.288639 5.616871 2.951918 1.198552 3.803484 4.283544 2.460160 5.095607 5.028240 4.186540 4.921081 6.341469 2.486924 5.987930 1.426157 4.923620 6.455638 6.974167 8.722575 7.130002 5.702349 7.351362 7.101814 7.814114 9.335796 7.100980 0.000000 3.931245 4.139006 6.388527 2.731868 6.266739 7.014631 2.146663 2.727202 3.447188 2.204042 4.852855 3.466873 1.094518 5.013732 4.990945 4.143256 4.641073 4.683347 2.822925 4.209026 7.113638 7.404342 6.258283 5.144748 6.926394 6.464162 7.413417 7.900041 5.896157 0.000000 2.538797 6.735058 2.753979 7.276679 7.242255 4.839517 4.789948 6.188894 3.936547 3.452275 8.123806 2.133381 4.598352 2.219487 6.225403 8.373970 4.767456 1.091078 3.922599 3.473869 4.229528 2.587451 9.283956 9.744465 10.514649 10.720761 4.996159 2.922906 4.605172 5.588697 0.000000 4.630749 6.546251 4.626737 5.355725 8.422790 8.183227 4.165511 5.205291 4.936852 2.176516 7.424734 3.422250 2.781582 3.464632 7.108852 6.766866 6.326716 3.928798 1.095791 2.157603 4.932796 5.948876 8.834262 7.715813 9.549275 9.064044 5.161625 6.625175 7.262919 2.624432 5.018289 0.000000 5.294394 8.367373 2.726424 7.587988 9.886703 8.723147 5.884164 7.172581 6.150200 3.441288 9.443546 3.883853 4.676023 2.205546 8.605275 8.987770 7.503549 3.457766 2.143737 1.091994 2.561895 4.204848 10.835795 10.046775 11.701273 11.353441 2.894127 5.026967 8.065879 4.902213 4.397929 2.457919 0.000000 6.367018 9.936671 2.123402 9.409713 11.193800 9.448946 7.486574 8.856262 7.467024 5.069593 11.110747 5.051432 6.423997 2.722189 9.970997 10.785690 8.717436 4.116376 3.997777 2.672910 1.106525 3.358937 12.472511 11.907524 13.428886 13.177778 2.190269 4.447039 9.008550 6.795131 4.701009 4.460615 2.069931 0.000000 6.920581 10.846634 2.094485 10.622464 11.811619 9.559915 8.479716 9.908483 8.187176 6.170030 12.115073 5.776107 7.591883 3.362895 10.670261 11.955580 9.300581 4.545833 5.335522 3.945722 1.104318 2.556009 13.427602 13.161296 14.488150 14.370843 2.178095 3.516224 9.331154 8.127457 4.748162 5.980538 3.606781 1.767179 0.000000 6.110900 10.270606 2.097160 10.500863 10.837347 8.118379 8.126075 9.568416 7.488289 6.156959 11.630480 5.304471 7.552802 3.352747 9.828986 11.723185 8.374381 3.921300 5.785926 4.546214 2.578222 1.104773 12.841376 13.035166 14.028394 14.119163 3.627987 2.180377 8.111529 8.321317 3.628000 6.690729 4.710849 3.379892 2.117071 0.000000 4.531460 8.698125 2.118621 9.142161 9.139097 6.409150 6.698033 8.112952 5.914303 5.031226 10.079634 3.946107 6.329085 2.686381 8.170126 10.286768 6.707226 2.624671 5.035692 4.086218 3.376347 1.105797 11.240777 11.636898 12.467504 12.648051 4.474073 2.189364 6.394889 7.217850 2.076174 6.066399 4.641905 3.986324 3.417270 1.767316 0.000000 6.823877 2.924020 11.598784 4.522603 2.439152 6.138919 5.406413 4.230744 5.485573 7.853264 2.175460 7.894321 6.691250 10.334871 3.101088 3.479338 4.582739 9.160402 9.188427 10.307847 12.832413 11.890534 1.090662 3.993524 2.205063 3.483310 13.274964 11.974402 5.341351 6.931144 9.316679 9.433090 11.290278 12.826184 13.662728 12.912942 11.258615 0.000000 7.796196 4.439739 11.420507 2.853485 6.391716 9.309820 5.357040 4.096878 6.554933 7.136608 3.466187 8.056752 5.718447 10.031362 5.841490 2.179474 6.771135 9.431685 7.912274 9.301644 12.206151 12.297128 3.996946 1.093927 3.472081 2.194341 12.438529 12.653764 8.148907 5.092999 10.119992 7.533772 9.943427 11.861605 13.214396 13.262030 11.955983 5.087332 0.000000 8.905872 4.720829 13.496144 5.300319 4.959924 8.653964 7.039596 5.636850 7.512231 9.440718 3.397706 9.782504 8.104346 12.161450 5.403695 3.904633 6.865332 11.131037 10.632856 11.892328 14.609575 13.965758 2.166434 3.451538 1.095661 2.180764 14.975328 14.112003 7.793328 8.019101 11.443272 10.640956 12.776464 14.484433 15.512003 14.987952 13.396673 2.538196 4.365261 0.000000 9.288797 5.270078 13.420687 4.698402 6.459713 9.945180 7.021590 5.589358 7.921481 9.157479 3.890482 9.846984 7.730901 12.035661 6.420787 3.415041 7.701958 11.241100 10.117047 11.477988 14.343291 14.136522 3.459518 2.170061 2.181357 1.095623 14.618311 14.398927 8.905434 7.312857 11.772453 9.870640 12.214967 14.074921 15.319528 15.135761 13.688916 4.376720 2.529049 2.493711 0.000000 6.970060 10.722060 2.845146 10.457532 11.721537 9.613817 8.399764 9.781537 8.160054 6.173457 11.953599 5.857062 7.518566 3.703071 10.585060 11.772044 9.266350 4.766791 5.367434 4.125169 2.200315 3.352697 13.255698 12.948588 14.287195 14.151400 1.103661 3.233428 9.346352 8.014894 5.015420 5.952574 3.823101 3.110984 2.522757 3.481609 4.425764 13.507991 12.988857 15.305621 15.082955 0.000000 6.342882 9.720682 2.830456 9.148801 11.017529 9.428000 7.317688 8.636199 7.357575 4.999280 10.855579 5.067386 6.262584 3.070636 9.798878 10.506309 8.600744 4.288861 3.974295 2.870588 2.205040 3.968626 12.207607 11.598807 13.133766 12.863110 1.103656 4.176382 8.946072 6.590404 4.904947 4.366400 2.388508 2.581336 3.106102 4.360696 4.847017 12.580387 11.540355 14.184552 13.743588 1.784616 0.000000 7.817451 11.356441 3.485167 10.766449 12.613727 10.798442 8.919576 10.263587 8.916524 6.524361 12.508366 6.531457 7.835322 4.237117 11.400252 12.144481 10.150255 5.573614 5.405570 4.159113 2.187760 4.400410 13.869888 13.226222 14.801128 14.512003 1.105510 4.762874 10.406297 8.135953 6.056283 5.724926 3.422319 2.499100 2.522876 4.337824 5.393947 14.235167 13.131323 15.858623 15.383844 1.788540 1.788782 0.000000 4.539179 8.549763 2.821450 9.028439 8.959548 6.303886 6.631389 8.000846 5.846705 5.105248 9.911615 4.051575 6.318799 3.111745 8.016439 10.138336 6.591744 2.919510 5.184853 4.361464 3.908015 2.204242 11.047728 11.478563 12.268650 12.464712 4.101410 1.103480 6.283391 7.202119 2.423360 6.186393 4.941868 4.825884 4.244553 3.107200 2.584123 11.055692 11.812465 13.183737 13.501020 3.601561 4.198364 5.161345 0.000000 6.161410 10.200157 2.856510 10.473878 10.722080 8.042475 8.135072 9.537875 7.484857 6.291498 11.543718 5.442193 7.618182 3.768884 9.744356 11.661265 8.320857 4.176024 5.999444 4.876642 3.300260 2.201604 12.726870 12.965703 13.911278 14.022442 3.253770 1.103894 8.045887 8.388166 3.865364 6.888126 5.091127 4.390882 3.311553 2.520783 3.110609 12.783118 13.209964 14.854493 15.035670 2.456478 3.741249 4.127268 1.785941 0.000000 5.807010 9.918058 3.484607 10.550937 10.086957 7.002502 8.086823 9.462844 7.169705 6.577182 11.314420 5.428506 7.830254 4.254499 9.243433 11.632283 7.775793 4.161911 6.607686 5.621173 4.376796 2.187418 12.398179 13.001842 13.672905 13.948836 4.794945 1.105254 7.229527 8.745872 3.426595 7.624625 6.073702 5.367401 4.251288 2.531336 2.492958 12.317025 13.375860 14.555095 15.005441 4.162853 5.255225 5.702152 1.787333 1.787899 0.000000 4.929568 3.251719 9.686779 5.556094 1.038356 2.969112 4.814202 4.480641 4.002515 6.842628 3.959368 6.290342 6.187906 8.629699 1.959161 5.302548 2.622431 7.258077 8.268850 9.044832 11.082104 9.623841 4.017898 6.426004 5.398443 6.444752 11.638344 9.578601 2.514350 6.909258 7.070070 8.876388 10.124825 11.283004 11.752330 10.611483 8.889481 3.303766 7.421424 5.841058 7.468674 11.691612 11.139148 12.690779 8.711817 10.489459 9.706492 0.000000 0.4038640 0.0741062 0.0634491 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= 304 305 305 305 305 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 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= 22578 NPrTT= 117069 LenC2= 17306 LenP2D= 53085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 3.44D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 303 303 304 304 304 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1234.67083133419 -1234.80292700300 -0.132095668813 -1234.88597519944 -0.083048196435 -1234.03259346448 0.853381734958 -1235.07728163748 -1.044688173006 -1235.14083443746 -0.063552799977 -1235.15762178082 -0.016787343361 -1235.16171849977 -0.004096718953 -1235.16180127072 -0.000082770950 -1235.16183217774 -0.000030907013 -1235.16184063775 -0.000008460009 -1235.16173565394 0.000104983809 -1235.16175854306 -0.000022889124 -1235.16175295894 0.000005584120 -1235.16175896384 -0.000006004895 -1235.16175920936 -0.000000245527 -1235.16175921231 -0.000000002950 -1235.16175921259 -0.000000000276 -1235.16175921263 -0.000000000046 -1235.16175921268 -0.000000000045 -1235.16175921 20 1.230974162478e+03 -7.890243362995e+03 2.915401200334e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345334 IEndB= 345334 NGot= 939524096 MDV= 939303315 LenX= 939303315 LenY= 939195290 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. 3.50151302e+00 1.61916512e+00 6.40647850e-02 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 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017983278 -0.016518457 -0.000828478 -0.008159534 -0.023276516 -0.000410128 -0.028546104 0.002658241 0.023431524 0.027385225 0.036438709 0.001155809 -0.021901279 -0.007243631 -0.000875418 0.026256657 -0.078495842 0.000663592 -0.005086893 -0.012389834 -0.000205516 0.003889517 -0.022477971 0.000146975 0.013633935 0.041346725 0.000649006 -0.044413301 0.021159333 -0.001426015 -0.021986305 -0.027333216 -0.000954213 0.029669514 0.000196620 0.001645636 0.058002673 0.019708320 0.002078811 0.048622889 -0.014881423 0.001816208 0.026254396 0.001101967 0.000980328 -0.023897694 0.025435670 -0.000846060 -0.025805410 -0.027365990 -0.001096260 -0.023072094 -0.020286909 -0.002779092 0.018994574 0.003009283 0.001107246 -0.019267358 0.034253429 -0.000663315 0.008202140 -0.000566105 -0.002942987 0.013031039 -0.002825469 -0.000347367 -0.003009634 -0.012309098 -0.000137031 0.000022574 0.010001569 0.000076534 -0.004228916 -0.016524818 -0.000247440 0.000440219 0.019265030 0.000104156 0.009562142 0.014627587 -0.009331518 0.001065363 -0.016269977 -0.009015129 -0.029987647 0.074747910 -0.000798856 -0.006917171 0.003317633 -0.000225812 0.002696038 -0.003945584 0.000080665 -0.003821493 0.004042661 -0.000032292 0.007069992 0.000206280 0.000164854 -0.006027927 0.004891983 0.003199881 0.002531455 -0.006214231 0.003059519 0.005127688 0.003633089 0.004019859 -0.008852553 -0.000381493 0.001629520 0.004118615 -0.005626149 0.000147989 0.003212617 0.005474007 0.000142969 -0.004707811 -0.003164382 -0.000201609 -0.004444346 0.004130340 -0.000157420 0.001882981 -0.005140895 -0.002814655 -0.006253155 0.001675419 -0.001035377 0.005007584 0.006905035 -0.001800398 -0.005387735 0.000856686 -0.002456369 0.004258989 0.003898395 -0.002541029 0.001565737 -0.008001776 -0.002138264 0.001253083 -0.011742153 0.000006967 0.078495842 0.016902817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1235.19637700930 -1235.19639516908 -0.000018159777 -1235.19639599429 -0.000000825216 -1235.19643166048 -0.000035666192 -1235.19643935187 -0.000007691390 -1235.19642412063 0.000015231242 -1235.19644760985 -0.000023489221 -1235.19644885838 -0.000001248529 -1235.19644886896 -0.000000010580 -1235.19644886984 -0.000000000881 -1235.19644887014 -0.000000000302 -1235.19644887017 -0.000000000028 -1235.19644887017 0.000000000000 -1235.19644887 13 1.229111844889e+03 -7.818965631656e+03 2.880989886877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345334 IEndB= 345334 NGot= 939524096 MDV= 939303315 LenX= 939303315 LenY= 939195290 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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0.570131 0.581616 0.584789 0.599825 0.600655 0.607028 0.618840 0.621007 0.639086 0.649781 0.650709 0.659749 0.660276 0.674224 0.679395 0.690692 0.697243 0.715004 0.720838 0.730208 0.737468 0.767287 0.790782 0.799262 0.806512 0.828702 0.840303 0.847580 0.860147 0.873709 0.895739 0.898816 0.916707 0.922383 0.936755 0.949027 0.955669 0.960055 0.968750 0.982473 0.987903 0.994608 1.003200 1.014689 1.020534 1.025923 1.040973 1.043452 1.058400 1.077328 1.080112 1.085021 1.091805 1.102245 1.107758 1.115271 1.117946 1.122614 1.128741 1.140090 1.161638 1.167116 1.182177 1.191360 1.198059 1.208360 1.230500 1.247426 1.255339 1.306057 1.348438 1.365680 1.388876 1.409119 1.431533 1.463350 1.474276 1.479612 1.525377 1.559391 1.561729 1.774165 22.247446 22.376526 22.413150 22.485641 22.512551 22.515914 22.535478 22.557901 22.570749 22.587668 22.588483 22.593584 22.620277 22.628985 22.633194 22.660478 22.682612 22.690290 22.736607 22.742950 22.765397 22.781659 22.784087 31.495249 31.502358 31.535059 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2.143065 1.982816 2.308174 1.918743 2.215291 2.218789 2.512006 2.436747 2.828511 2.430681 2.309075 1.980046 3.004889 2.044470 2.685035 2.416900 2.218115 2.300029 2.517912 2.478939 2.095178 2.102265 2.229171 2.263650 2.367545 2.313557 2.477741 2.543387 2.915653 2.681203 3.599006 2.807327 2.755240 2.797486 2.832847 2.790908 2.906680 2.968479 2.920586 2.929357 2.788461 2.899180 2.672295 2.857174 2.931972 2.924164 2.882558 2.834230 2.820593 2.819832 2.879308 2.605998 2.954181 2.592758 2.917679 2.709300 2.866790 2.908358 2.780181 2.818045 2.889816 3.020829 2.920005 2.712720 2.961040 2.896882 2.736090 2.810035 3.016670 2.892406 2.714456 3.189517 2.975924 3.071452 2.994773 3.644913 2.842889 3.288444 3.356108 3.149191 3.969514 4.257364 4.148711 5.373364 57.411237 57.409158 57.413155 57.407090 57.409639 57.410847 57.410333 57.411632 57.397489 57.398029 57.390678 57.399811 57.403812 57.386330 57.410110 57.397604 57.399589 57.397187 57.404308 57.399854 57.388703 57.382254 57.386914 80.066018 80.062909 80.070053 80.067536 80.067145 105.841997 1.229111844889D+03 PT8012.700S 2017-07-28T22:46:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O N N 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 H H H H H H H H H H H H H H H H H H H -0.241504 -0.278203 -0.150845 0.006519 -0.296521 0.005141 0.209532 0.010303 0.221293 0.421919 0.283023 0.158479 -0.454570 0.554084 -0.115258 -0.019963 0.082320 -0.555431 -0.483888 -0.421252 -0.406813 -0.418804 -0.347173 -0.354893 -0.231491 -0.229658 -0.684120 -0.673308 -0.274373 0.297734 0.279348 0.251085 0.253866 0.230893 0.227309 0.228405 0.238809 0.306019 0.251171 0.231733 0.232817 0.227415 0.251761 0.220676 0.247672 0.220600 0.224351 0.263791 0.00000 -13.98091 -10.01291 -10.00164 -10.00020 -9.98505 -9.97978 -9.96360 -9.96119 -9.95077 -9.95061 -9.94730 -9.94446 -9.94375 -9.94167 -9.93772 -9.93075 -9.92855 -9.92847 -9.91381 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13228 0.85936 0.94549 0.90660 1.00147 1.19064 1.25390 0.17385 0.35319 0.44652 1.15920 0.83094 0.82742 0.74164 0.98313 0.98208 1.12723 0.13170 0.09484 0.42329 1.15914 0.83110 0.81194 0.73401 0.94314 0.94508 1.19040 0.05601 0.07130 0.42694 1.15979 0.83023 0.88493 0.78131 0.93413 1.08913 0.88702 -0.03602 0.21979 0.29519 1.15978 0.83036 0.88332 0.80697 1.10610 0.92877 0.88553 0.31395 0.06720 0.34079 1.16044 0.82963 0.95083 0.77113 0.82140 1.03466 0.84758 0.20876 0.16892 0.23771 1.17420 0.81384 0.74718 0.42470 0.91977 0.90615 0.83389 -0.04793 -0.25514 0.23388 1.17433 0.81383 0.76738 0.34590 0.90709 0.82565 0.84455 -0.06594 0.17164 0.20983 1.17441 0.81360 0.77005 0.38176 0.75824 0.96433 0.81118 0.01053 -0.06607 0.19111 1.17423 0.81394 0.74913 0.39171 0.92738 0.89721 0.82698 -0.15883 -0.30544 0.23222 1.17431 0.81392 0.76082 0.31725 0.85173 0.90786 0.83835 -0.10033 -0.07480 0.20963 1.17442 0.81365 0.77028 0.37309 0.87613 0.84013 0.81928 -0.03624 0.02031 0.19510 1.17435 0.81385 0.75021 0.63603 0.92132 0.96459 0.72469 0.04709 0.21034 0.20762 1.17442 0.81404 0.76661 0.34130 0.84682 0.93817 0.77788 -0.11792 -0.22120 0.19066 1.17441 0.81388 0.76991 0.31663 0.90429 0.83519 0.80078 0.19630 0.09520 0.19656 1.17434 0.81389 0.76150 0.40247 0.87330 0.90937 0.81679 -0.07713 0.10765 0.22801 1.17411 0.81398 0.73293 0.44272 0.89444 0.87067 0.91717 -0.12175 -0.10364 0.26746 1.17420 0.81400 0.73740 0.57851 0.89604 0.93932 0.83478 0.13176 0.16116 0.27211 1.17438 0.81397 0.74978 0.59463 0.92268 0.94029 0.74951 0.11317 0.15548 0.23879 1.17430 0.81405 0.74444 0.55005 0.93444 0.90055 0.80375 0.11850 0.08190 0.27253 1.17433 0.81426 0.73444 0.63263 0.85054 0.87024 0.91029 0.13858 0.12847 0.11624 1.17433 0.81426 0.73445 0.63655 0.94506 0.77536 0.91088 0.19594 0.07794 0.11612 1.17436 0.81403 0.75185 0.56418 0.89004 0.97314 0.76014 0.00089 0.18079 0.22605 1.17436 0.81407 0.75051 0.56205 0.91069 0.94479 0.76523 0.00272 0.18706 0.23894 1.17441 0.81412 0.75328 0.54647 0.93382 0.90961 0.75790 0.11640 -0.03180 0.25638 1.17441 0.81415 0.75461 0.52728 0.92694 0.91520 0.76141 0.09023 0.01073 0.25451 1.17424 0.81437 0.72585 0.68634 0.92730 0.91647 0.86593 0.22438 0.20684 0.12241 1.17424 0.81438 0.72593 0.68621 0.93145 0.91293 0.86598 0.23293 0.19504 0.12283 1.17455 0.81358 0.77869 0.34689 0.80734 0.93414 0.79535 0.24314 0.15844 0.20957 0.50780 0.19531 0.51083 0.20945 0.51423 0.23947 0.51691 0.24341 0.51554 0.25949 0.51560 0.26841 0.51569 0.26602 0.51536 0.25014 0.50633 0.18373 0.51342 0.23740 0.51548 0.25941 0.51586 0.25866 0.51067 0.26516 0.51055 0.24627 0.50837 0.26848 0.51037 0.24204 0.51110 0.27056 0.50805 0.26465 0.49990 0.23601 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 N N 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 H H H H H H H H H H H H H H H H H H H -0.263302 -0.301459 -0.169057 -0.045499 -0.322756 -0.031048 0.249454 0.005740 0.190839 0.451491 0.301254 0.153846 -0.450084 0.489221 -0.103167 -0.010192 0.111909 -0.539295 -0.452693 -0.394521 -0.370024 -0.380872 -0.335476 -0.350413 -0.230571 -0.229486 -0.664132 -0.661908 -0.261692 0.296891 0.279716 0.246306 0.239678 0.224977 0.215989 0.218289 0.234506 0.309946 0.249180 0.225110 0.225483 0.224171 0.243182 0.223149 0.247591 0.218340 0.227303 0.264085 0.00000 4.08670552e+00 1.78688798e+00 4.11379149e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.3874 4.5418 0.1046 11.3374 -112.3218 -181.1736 -174.2470 2.7272 1.0293 0.2201 43.5923 -25.2594 -18.3329 2.7272 1.0293 0.2201 267.8021 114.8161 10.1202 11.1387 32.1508 6.2660 -6.7491 -12.6983 5.7756 1.1451 -14904.1676 -3757.8273 -354.8000 -162.3616 143.0242 -13.6906 -16.5656 32.4684 -26.9814 -3314.4693 -3289.1917 -646.7378 -9.6864 27.9239 -12.4242 0 -1235.1964489 4.944E-9 2.839E-5 32.4098042,-18.7797722,-13.630032,2.027575,0.7652323,0.1636376 C01 [X(C23H19N5O1)] 4.0867055 1.786888 0.0411379 @ -0.000036821 0.000015126 -0.000001537 0.000008985 -0.000074495 -0.000000692 0.000060622 -0.000018805 -0.000002237 0.000012994 0.000046730 0.000000022 -0.000007019 -0.000000873 0.000000558 0.000051354 -0.000160617 0.000001587 0.000031840 0.000073778 0.000000786 0.000006448 -0.000030083 0.000004969 0.000033548 -0.000006348 0.000003584 0.000000303 0.000028015 0.000004027 -0.000076612 -0.000053428 -0.000002409 0.000019427 -0.000020924 -0.000007353 0.000016384 -0.000006843 0.000000671 -0.000007469 0.000019124 0.000060140 -0.000029102 -0.000003588 -0.000004245 -0.000009214 0.000079716 0.000003863 0.000011189 0.000007499 0.000005453 -0.000013844 -0.000039874 -0.000014632 0.000007728 -0.000002119 0.000002901 -0.000014499 0.000033621 -0.000016341 -0.000024107 -0.000043593 0.000007092 -0.000001813 0.000054632 -0.000035299 0.000029020 -0.000012475 0.000003350 0.000000483 0.000008320 0.000003382 -0.000015533 0.000000364 0.000001307 -0.000002487 0.000020275 0.000003410 0.000026843 0.000018242 0.000003864 0.000004999 -0.000040518 0.000008090 -0.000063828 0.000141417 -0.000009673 0.000005190 0.000002194 0.000001415 -0.000005409 0.000003010 -0.000005212 0.000002924 0.000002040 0.000000926 -0.000009620 -0.000002785 -0.000015826 0.000010671 0.000003576 -0.000005755 0.000015302 0.000011574 0.000021728 -0.000002447 -0.000018931 0.000000425 -0.000004572 -0.000026638 0.000010421 -0.000000447 0.000002974 0.000001307 0.000010865 0.000003516 0.000003782 -0.000004918 0.000001942 0.000002141 -0.000004223 0.000003283 0.000003197 -0.000002694 0.000000543 -0.000010751 -0.000013423 0.000002024 -0.000002613 0.000005907 -0.000001992 -0.000005922 -0.000010915 -0.000001394 -0.000001528 -0.000008065 -0.000000960 -0.000012395 0.000002545 -0.000005423 -0.000009418 -0.000006491 -0.000010830 -0.000000558 362.2789999999997 AuxInfo=1/0/N:27,28,21,22,26,25,24,23,19,20,13,18,29,10,14,7,17,16,11,12,9,15,8,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.2,26.2/rA:48ONNN2N2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC2HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s4s7;s1s7;;s2;s1s10;s7s10;s3;s2s5;s4s11;s9s15;s12s14;s10;s14s19;s3;s3;s11;s16;s23;s24s25;s21;s22;s6s17;s13;s18;s19;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000104185 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C23H19N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.2789999999997 0 1 AuxInfo=1/0/N:27,28,21,22,26,25,24,23,19,20,13,18,29,10,14,7,17,16,11,12,9,15,8,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.2,26.2/rA:48ONNN2N2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC2HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s4s7;s1s7;;s2;s1s10;s7s10;s3;s2s5;s4s11;s9s15;s12s14;s10;s14s19;s3;s3;s11;s16;s23;s24s25;s21;s22;s6s17;s13;s18;s19;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5236.inp" -scrdir="/scratch/" chk=000104185-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 000104185 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 14 14 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 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| 0.000162 0.000030 0.045398 0.011901 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.104735e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2473.6674468635 328 772 328 100 100 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 0 362.2789999999997 AuxInfo=1/0/N:27,28,21,22,26,25,24,23,19,20,13,18,29,10,14,7,17,16,11,12,9,15,8,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.2,26.2/rA:48ONNN2N2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC2HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s4s7;s1s7;;s2;s1s10;s7s10;s3;s2s5;s4s11;s9s15;s12s14;s10;s14s19;s3;s3;s11;s16;s23;s24s25;s21;s22;s6s17;s13;s18;s19;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.196557 0.000000 4.838759 8.805846 0.000000 4.946991 2.307074 8.732843 0.000000 4.896809 2.348996 9.732861 4.647312 0.000000 3.567366 4.880685 7.591996 6.812708 3.699860 0.000000 2.457370 2.483285 6.485247 2.503576 4.269855 4.960758 0.000000 3.747696 1.422937 7.928217 1.344665 3.684998 5.481396 1.448179 0.000000 1.398505 2.798593 6.115678 3.746324 3.750421 3.568207 1.444628 2.459471 0.000000 2.465960 4.933242 4.288347 4.459809 6.502978 6.007516 2.452141 3.803980 2.845186 0.000000 5.589118 1.413992 10.100881 2.347877 2.926527 6.104700 3.644792 2.271170 4.191341 6.064831 0.000000 1.411162 5.084378 3.721657 5.241334 6.164094 4.921543 2.829442 4.275336 2.439841 1.431220 6.392376 0.000000 2.836950 3.781333 5.717013 3.032505 5.665170 6.002881 1.395329 2.503187 2.461853 1.430709 4.771193 2.465228 0.000000 3.705051 7.497998 1.390831 7.344850 8.580151 6.821484 5.130462 6.566274 4.881775 2.897842 8.763765 2.444656 4.326597 0.000000 3.767045 1.424984 8.593100 3.664055 1.314007 3.546331 2.959586 2.525834 2.511633 5.202797 2.558752 4.950201 4.354409 7.388264 0.000000 5.921464 2.261873 10.025306 1.411416 4.290155 7.138869 3.607385 2.185290 4.589714 5.791422 1.438742 6.431959 4.381709 8.645572 3.662928 0.000000 2.386195 2.443971 7.220794 4.192464 2.512072 2.624389 2.499433 2.857443 1.396874 4.241012 3.815097 3.691439 3.756831 6.081064 1.483846 4.633164 0.000000 2.379079 6.415725 2.459987 6.629106 7.274616 5.390141 4.221834 5.665590 3.675486 2.490964 7.752217 1.394381 3.769646 1.432791 6.136172 7.826066 4.762776 0.000000 3.731931 6.265108 3.745615 5.460198 7.923511 7.298491 3.789921 5.036413 4.268864 1.427225 7.306046 2.424498 2.535289 2.475698 6.619122 6.853405 5.662687 2.833012 0.000000 4.202437 7.393171 2.471818 6.798574 8.830159 7.643296 4.916174 6.259986 5.084542 2.465933 8.526421 2.792026 3.802217 1.445043 7.559335 8.175038 6.425683 2.460509 1.395016 0.000000 6.181303 9.978955 1.482807 9.648009 11.071781 9.063536 7.570482 8.984406 7.384635 5.207999 11.214916 4.947446 6.619504 2.503326 9.889791 10.997477 8.565875 3.824277 4.305384 2.910459 0.000000 5.076992 9.245352 1.482841 9.515136 9.827194 7.197130 7.116397 8.558044 6.457874 5.214022 10.609003 4.289933 6.592020 2.500869 8.806217 10.721497 7.353446 2.895863 4.976284 3.836047 2.538587 0.000000 6.748831 2.587431 11.392180 3.683305 3.028519 6.638997 4.996357 3.666817 5.359595 7.437509 1.409537 7.671120 6.169985 10.077424 3.262862 2.494651 4.708341 9.001343 8.702586 9.902924 12.549123 11.817236 0.000000 7.317719 3.607808 11.281130 2.548293 5.389460 8.481485 4.957829 3.570791 5.998637 7.005213 2.472765 7.759042 5.575618 9.892999 4.957285 1.413501 6.022396 9.152058 7.946999 9.309192 12.179588 12.044693 2.903063 0.000000 7.976946 3.781392 12.487773 4.205172 4.428831 8.050393 6.010729 4.588778 6.578491 8.387287 2.399629 8.786989 7.034831 11.140723 4.641467 2.809244 6.055663 10.150902 9.557747 10.830390 13.572531 13.008233 1.411791 2.470985 0.000000 8.223189 4.176015 12.441470 3.774000 5.423241 8.862718 5.998934 4.555674 6.847811 8.205999 2.795193 8.828365 6.790461 11.062611 5.331384 2.417252 6.606391 10.220320 9.232245 10.571911 13.409406 13.113598 2.480705 1.409143 1.426225 0.000000 6.788275 10.420513 2.546703 9.972690 11.591238 9.710628 8.014120 9.385076 7.921334 5.664339 11.611303 5.544562 7.009823 3.273204 10.398136 11.328631 9.121617 4.545164 4.678862 3.398598 1.547241 3.486456 12.953493 12.463045 13.931624 13.713330 0.000000 5.317186 9.436336 2.546749 9.860787 9.849766 7.058700 7.444472 8.850144 6.678440 5.740779 10.809628 4.723535 7.045066 3.308641 8.902311 11.008847 7.449583 3.424579 5.641991 4.611198 3.446063 1.547184 11.963707 12.348793 13.186915 13.363420 3.791219 0.000000 2.776511 3.743593 7.288639 5.616871 2.951917 1.198553 3.803484 4.283543 2.460159 5.095606 5.028241 4.186540 4.921081 6.341468 2.486925 5.987930 1.426157 4.923619 6.455637 6.974167 8.722575 7.130001 5.702348 7.351362 7.101814 7.814114 9.335795 7.100980 0.000000 3.931245 4.139007 6.388528 2.731869 6.266739 7.014632 2.146663 2.727202 3.447189 2.204042 4.852855 3.466873 1.094518 5.013733 4.990945 4.143256 4.641074 4.683348 2.822925 4.209026 7.113638 7.404342 6.258283 5.144748 6.926393 6.464161 7.413417 7.900041 5.896157 0.000000 2.538797 6.735058 2.753980 7.276680 7.242255 4.839517 4.789948 6.188893 3.936547 3.452276 8.123806 2.133381 4.598352 2.219487 6.225403 8.373971 4.767456 1.091078 3.922599 3.473870 4.229528 2.587451 9.283956 9.744465 10.514649 10.720761 4.996158 2.922906 4.605171 5.588698 0.000000 4.630748 6.546251 4.626737 5.355725 8.422789 8.183227 4.165511 5.205290 4.936852 2.176516 7.424734 3.422250 2.781581 3.464632 7.108852 6.766866 6.326716 3.928798 1.095791 2.157603 4.932796 5.948876 8.834262 7.715813 9.549275 9.064044 5.161625 6.625175 7.262919 2.624432 5.018290 0.000000 5.294394 8.367374 2.726423 7.587988 9.886703 8.723147 5.884165 7.172581 6.150200 3.441289 9.443546 3.883853 4.676023 2.205546 8.605275 8.987771 7.503549 3.457766 2.143738 1.091994 2.561895 4.204848 10.835795 10.046776 11.701273 11.353442 2.894127 5.026967 8.065879 4.902213 4.397929 2.457920 0.000000 6.367017 9.936670 2.123401 9.409713 11.193799 9.448946 7.486573 8.856262 7.467023 5.069593 11.110746 5.051431 6.423996 2.722188 9.970996 10.785690 8.717435 4.116375 3.997777 2.672910 1.106524 3.358936 12.472510 11.907524 13.428886 13.177778 2.190269 4.447039 9.008549 6.795131 4.701008 4.460614 2.069930 0.000000 6.920582 10.846635 2.094486 10.622464 11.811620 9.559916 8.479716 9.908483 8.187176 6.170031 12.115074 5.776108 7.591883 3.362895 10.670261 11.955580 9.300582 4.545833 5.335523 3.945723 1.104318 2.556010 13.427602 13.161296 14.488151 14.370843 2.178095 3.516224 9.331154 8.127458 4.748162 5.980539 3.606781 1.767179 0.000000 6.110900 10.270606 2.097161 10.500864 10.837347 8.118380 8.126075 9.568416 7.488289 6.156959 11.630480 5.304471 7.552802 3.352747 9.828986 11.723186 8.374381 3.921299 5.785927 4.546214 2.578221 1.104774 12.841376 13.035166 14.028394 14.119163 3.627987 2.180377 8.111529 8.321318 3.627999 6.690729 4.710849 3.379892 2.117071 0.000000 4.531460 8.698125 2.118621 9.142161 9.139097 6.409150 6.698033 8.112951 5.914303 5.031225 10.079634 3.946107 6.329085 2.686380 8.170126 10.286768 6.707227 2.624670 5.035692 4.086218 3.376347 1.105797 11.240777 11.636897 12.467504 12.648051 4.474072 2.189363 6.394889 7.217850 2.076173 6.066399 4.641904 3.986323 3.417270 1.767316 0.000000 6.823876 2.924020 11.598784 4.522603 2.439152 6.138918 5.406413 4.230744 5.485573 7.853263 2.175460 7.894321 6.691250 10.334871 3.101088 3.479338 4.582739 9.160402 9.188427 10.307847 12.832413 11.890534 1.090662 3.993525 2.205063 3.483310 13.274963 11.974402 5.341351 6.931144 9.316679 9.433090 11.290278 12.826183 13.662728 12.912942 11.258615 0.000000 7.796196 4.439739 11.420507 2.853485 6.391716 9.309820 5.357040 4.096878 6.554933 7.136607 3.466186 8.056752 5.718447 10.031363 5.841489 2.179474 6.771135 9.431685 7.912274 9.301644 12.206152 12.297127 3.996946 1.093927 3.472081 2.194341 12.438529 12.653764 8.148907 5.092999 10.119992 7.533772 9.943428 11.861605 13.214396 13.262030 11.955983 5.087332 0.000000 8.905872 4.720829 13.496145 5.300319 4.959924 8.653964 7.039596 5.636850 7.512232 9.440718 3.397706 9.782504 8.104347 12.161451 5.403695 3.904633 6.865332 11.131038 10.632856 11.892328 14.609575 13.965758 2.166434 3.451539 1.095661 2.180764 14.975328 14.112003 7.793328 8.019101 11.443272 10.640956 12.776465 14.484433 15.512004 14.987952 13.396673 2.538196 4.365262 0.000000 9.288797 5.270078 13.420687 4.698401 6.459714 9.945180 7.021589 5.589358 7.921481 9.157478 3.890481 9.846984 7.730901 12.035661 6.420787 3.415041 7.701958 11.241100 10.117046 11.477988 14.343291 14.136522 3.459518 2.170060 2.181358 1.095623 14.618311 14.398926 8.905434 7.312857 11.772454 9.870640 12.214967 14.074920 15.319528 15.135761 13.688915 4.376721 2.529048 2.493712 0.000000 6.970061 10.722061 2.845146 10.457532 11.721537 9.613818 8.399764 9.781537 8.160054 6.173457 11.953599 5.857062 7.518566 3.703071 10.585060 11.772044 9.266351 4.766791 5.367434 4.125169 2.200315 3.352696 13.255698 12.948588 14.287196 14.151400 1.103660 3.233428 9.346352 8.014895 5.015421 5.952574 3.823101 3.110984 2.522757 3.481609 4.425764 13.507991 12.988857 15.305622 15.082955 0.000000 6.342882 9.720682 2.830456 9.148801 11.017529 9.428001 7.317687 8.636198 7.357575 4.999280 10.855579 5.067385 6.262583 3.070636 9.798878 10.506309 8.600744 4.288861 3.974295 2.870588 2.205040 3.968626 12.207606 11.598806 13.133765 12.863110 1.103657 4.176382 8.946072 6.590404 4.904948 4.366399 2.388507 2.581336 3.106103 4.360696 4.847016 12.580387 11.540354 14.184551 13.743587 1.784616 0.000000 7.817451 11.356441 3.485166 10.766449 12.613727 10.798442 8.919575 10.263586 8.916524 6.524361 12.508366 6.531457 7.835322 4.237117 11.400251 12.144480 10.150255 5.573614 5.405570 4.159113 2.187760 4.400410 13.869888 13.226221 14.801128 14.512002 1.105510 4.762875 10.406296 8.135953 6.056283 5.724926 3.422318 2.499100 2.522876 4.337825 5.393947 14.235167 13.131322 15.858623 15.383844 1.788540 1.788782 0.000000 4.539180 8.549763 2.821450 9.028440 8.959548 6.303886 6.631389 8.000845 5.846704 5.105248 9.911615 4.051575 6.318799 3.111745 8.016439 10.138336 6.591744 2.919509 5.184853 4.361463 3.908014 2.204241 11.047728 11.478563 12.268650 12.464712 4.101409 1.103480 6.283391 7.202120 2.423360 6.186393 4.941868 4.825883 4.244553 3.107199 2.584123 11.055692 11.812465 13.183737 13.501020 3.601561 4.198364 5.161345 0.000000 6.161411 10.200158 2.856510 10.473879 10.722080 8.042476 8.135072 9.537874 7.484857 6.291499 11.543718 5.442193 7.618182 3.768884 9.744356 11.661265 8.320857 4.176024 5.999444 4.876642 3.300260 2.201604 12.726870 12.965703 13.911278 14.022443 3.253769 1.103894 8.045886 8.388167 3.865364 6.888127 5.091127 4.390881 3.311553 2.520782 3.110608 12.783118 13.209964 14.854493 15.035670 2.456478 3.741250 4.127268 1.785941 0.000000 5.807011 9.918058 3.484607 10.550938 10.086956 7.002502 8.086823 9.462843 7.169704 6.577182 11.314420 5.428507 7.830254 4.254498 9.243432 11.632283 7.775793 4.161911 6.607686 5.621173 4.376796 2.187418 12.398179 13.001841 13.672905 13.948836 4.794944 1.105254 7.229526 8.745872 3.426594 7.624625 6.073702 5.367401 4.251288 2.531336 2.492958 12.317024 13.375860 14.555095 15.005441 4.162854 5.255226 5.702153 1.787333 1.787899 0.000000 4.929568 3.251719 9.686780 5.556094 1.038355 2.969112 4.814202 4.480640 4.002515 6.842628 3.959368 6.290342 6.187906 8.629699 1.959161 5.302548 2.622431 7.258078 8.268850 9.044832 11.082104 9.623842 4.017897 6.426004 5.398443 6.444752 11.638344 9.578601 2.514350 6.909258 7.070070 8.876388 10.124825 11.283003 11.752331 10.611484 8.889481 3.303765 7.421424 5.841058 7.468673 11.691612 11.139149 12.690779 8.711818 10.489460 9.706492 0.000000 C23H19N5O 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 0 362.2789999999997 AuxInfo=1/0/N:27,28,21,22,26,25,24,23,19,20,13,18,29,10,14,7,17,16,11,12,9,15,8,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.2,26.2/rA:48ONNN2N2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC2HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s4s7;s1s7;;s2;s1s10;s7s10;s3;s2s5;s4s11;s9s15;s12s14;s10;s14s19;s3;s3;s11;s16;s23;s24s25;s21;s22;s6s17;s13;s18;s19;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4038640 0.0741062 0.0634491 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= 22578 NPrTT= 117069 LenC2= 17306 LenP2D= 53085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 3.44D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 303 303 304 304 304 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1234.73729582216 -1234.76080917577 -0.023513353611 -1234.60800873558 0.152800440187 -1234.64293369857 -0.034924962993 -1235.14192305110 -0.498989352529 -1235.14965476474 -0.007731713636 -1235.19363964968 -0.043984884945 -1235.19574476606 -0.002105116380 -1235.19639556783 -0.000650801770 -1235.19650247664 -0.000106908804 -1235.19651098655 -0.000008509911 -1235.19651396986 -0.000002983306 -1235.19642846778 0.000085502072 -1235.19644488894 -0.000016421160 -1235.19641821500 0.000026673945 -1235.19644798576 -0.000029770764 -1235.19644950074 -0.000001514979 -1235.19644951335 -0.000000012606 -1235.19644951425 -0.000000000903 -1235.19644951458 -0.000000000334 -1235.19644951466 -0.000000000076 -1235.19644951463 0.000000000025 -1235.19644951 22 1.229111844367e+03 -7.818965578069e+03 2.880989837324e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345874 IEndB= 345874 NGot= 402653184 MDV= 402431863 LenX= 402431863 LenY= 402323838 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= 402652372 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= 630000000 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= 2.28D-14 1.00D-09 XBig12= 4.38D+03 5.92D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 8.66D+02 4.72D+00. 144 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 3.63D+00 1.46D-01. 144 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 2.91D-03 5.62D-03. 109 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.07D-06 8.24D-05. 27 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.39D-10 1.67D-06. 2 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 1.50D-14 9.14D-09. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 714 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 399.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 727.400 -25.822 341.386 -12.251 1.600 128.588 1564.502 -197.590 854.000 -55.242 10.584 203.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10250.200S 2017-07-28T23:29:25.000+02:00 -18.85106 -14.06821 -14.05614 -14.01110 -13.99439 -13.98091 -10.01291 -10.00164 -10.00020 -9.98505 -9.97978 -9.96360 -9.96118 -9.95077 -9.95061 -9.94730 -9.94446 -9.94375 -9.94167 -9.93772 -9.93075 -9.92856 -9.92847 -9.91381 -9.91079 -9.90076 -9.90027 -9.89995 -9.89881 -1.03657 -0.95096 -0.90057 -0.86141 -0.83114 -0.81080 -0.79846 -0.79559 -0.76107 -0.74959 -0.73031 -0.71506 -0.70618 -0.68391 -0.67427 -0.66269 -0.62941 -0.62108 -0.60720 -0.60180 -0.59124 -0.57615 -0.55447 -0.54652 -0.51660 -0.51527 -0.50756 -0.49208 -0.48315 -0.46648 -0.45660 -0.44793 -0.43819 -0.43655 -0.43114 -0.42492 -0.42191 -0.41870 -0.41176 -0.40956 -0.40506 -0.39489 -0.38874 -0.38297 -0.37943 -0.37393 -0.36852 -0.36332 -0.35914 -0.35502 -0.34512 -0.34103 -0.33669 -0.32769 -0.32317 -0.31982 -0.31369 -0.31209 -0.30973 -0.29828 -0.29812 -0.29555 -0.28094 -0.25496 -0.25090 -0.22663 -0.21995 -0.21525 -0.20996 -0.20057 -0.18114 -0.11852 -0.07288 -0.05676 -0.04457 -0.03220 -0.01860 -0.00448 0.00240 0.03578 0.04405 0.05239 0.05939 0.06641 0.07694 0.08006 0.08327 0.09058 0.09422 0.09932 0.10222 0.10552 0.11131 0.11785 0.12006 0.12568 0.12825 0.13228 0.13600 0.14190 0.14457 0.14774 0.15013 0.15506 0.16167 0.16615 0.17059 0.17270 0.17856 0.18131 0.18654 0.19451 0.19749 0.20080 0.20835 0.21412 0.21960 0.22036 0.22346 0.22750 0.22881 0.23762 0.24112 0.24415 0.24975 0.25712 0.26213 0.26436 0.26870 0.26929 0.27652 0.27887 0.28399 0.28767 0.29622 0.29788 0.30196 0.30725 0.31119 0.31644 0.31832 0.32221 0.33071 0.33283 0.33998 0.34291 0.34331 0.34582 0.35581 0.35728 0.36509 0.37110 0.37284 0.37355 0.37716 0.38061 0.38111 0.38537 0.38944 0.39261 0.40233 0.40907 0.41097 0.41410 0.41867 0.42220 0.42386 0.42832 0.43279 0.43623 0.43847 0.44513 0.44834 0.45393 0.45640 0.46960 0.47792 0.48584 0.49681 0.49878 0.50794 0.51436 0.52658 0.52767 0.53572 0.55027 0.55815 0.56669 0.57013 0.58162 0.58479 0.59982 0.60066 0.60703 0.61884 0.62101 0.63909 0.64978 0.65071 0.65975 0.66027 0.67423 0.67939 0.69069 0.69724 0.71500 0.72083 0.73021 0.73747 0.76728 0.79078 0.79926 0.80651 0.82870 0.84030 0.84758 0.86015 0.87371 0.89574 0.89881 0.91671 0.92239 0.93676 0.94903 0.95567 0.96006 0.96875 0.98247 0.98791 0.99461 1.00320 1.01469 1.02053 1.02592 1.04097 1.04345 1.05840 1.07733 1.08011 1.08502 1.09180 1.10224 1.10776 1.11527 1.11795 1.12261 1.12874 1.14010 1.16164 1.16712 1.18218 1.19136 1.19806 1.20836 1.23050 1.24743 1.25534 1.30606 1.34843 1.36568 1.38887 1.40911 1.43153 1.46335 1.47427 1.47961 1.52538 1.55939 1.56173 1.77416 22.24745 22.37653 22.41315 22.48564 22.51255 22.51591 22.53548 22.55790 22.57075 22.58767 22.58848 22.59358 22.62028 22.62899 22.63319 22.66048 22.68261 22.69029 22.73661 22.74295 22.76540 22.78166 22.78409 31.49525 31.50236 31.53506 31.55459 31.58932 41.51865 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 N N 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 H H H H H H H H H H H H H H H H H H H -0.263295 -0.301447 -0.169056 -0.045498 -0.322777 -0.031035 0.249460 0.005728 0.190828 0.451493 0.301267 0.153846 -0.450087 0.489208 -0.103140 -0.010207 0.111924 -0.539260 -0.452702 -0.394543 -0.369963 -0.380886 -0.335474 -0.350420 -0.230571 -0.229485 -0.664138 -0.661937 -0.261717 0.296897 0.279707 0.246309 0.239678 0.224957 0.215982 0.218295 0.234513 0.309938 0.249183 0.225109 0.225483 0.224169 0.243178 0.223147 0.247597 0.218348 0.227307 0.264086 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 O N N 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 -0.263295 -0.301447 -0.169056 -0.045498 -0.058690 -0.031035 0.249460 0.005728 0.190828 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6433 27.4016 53.1478 60.7805 68.1676 79.6317 102.2257 108.6268 114.6270 120.7207 132.0621 163.8867 189.9803 205.1781 210.7040 215.8847 235.5248 259.9840 271.0584 277.7755 305.2704 314.1510 345.8022 372.0583 379.0823 398.9759 416.4600 426.9103 438.1270 461.0110 462.2384 474.7181 489.8827 508.5178 530.0349 532.5171 579.0476 579.7447 602.9385 603.3886 629.6216 633.1717 663.3543 668.1269 689.9359 695.0615 733.0979 758.0973 762.4481 768.1255 775.5159 777.3843 785.7044 798.2373 807.7771 818.0558 818.0947 852.4773 866.9508 880.1353 897.3937 918.5735 931.0180 941.1930 960.3510 960.6378 992.1962 997.7613 1010.3942 1020.9041 1029.3384 1066.8930 1085.3029 1087.2319 1092.1223 1108.8071 1134.1110 1150.1832 1156.2804 1158.8029 1189.2708 1194.5817 1204.8656 1230.8776 1241.5623 1262.6429 1266.8163 1284.0116 1293.2758 1297.5963 1337.8027 1342.3849 1346.4483 1366.7577 1380.1076 1386.1661 1391.6036 1396.2012 1397.1201 1419.5752 1433.0502 1462.9575 1465.8607 1468.9950 1473.6161 1477.1629 1486.9571 1488.9712 1502.4967 1505.7598 1526.3103 1543.7656 1554.3796 1582.8216 1589.3846 1603.6608 1623.5921 1653.5105 2161.6990 2990.9697 2992.3486 2993.7616 3000.1325 3049.5790 3057.0200 3086.9677 3089.4596 3097.3644 3101.4731 3132.7290 3139.9781 3151.6498 3161.5436 3169.9177 3181.3999 3190.8548 3203.3842 3363.6008 3.8982 4.1789 3.9880 7.3345 4.9457 5.0364 3.5351 5.5252 4.3081 4.7361 5.0326 2.1333 2.3586 2.0626 6.0307 1.2533 4.4105 6.0941 2.5511 5.1917 5.8682 4.8206 5.7978 5.8284 4.7199 4.2653 4.6043 5.1323 3.0414 5.9503 3.9712 3.5874 5.5927 3.4348 4.0810 6.8854 7.0640 3.9619 7.7990 6.9693 4.5037 7.2491 6.8851 6.3464 6.0701 8.3414 3.4130 2.5960 5.3431 2.6839 1.3710 2.3467 1.2317 4.3377 1.4960 1.4622 2.2879 1.6443 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