Gaussian 09 GINC-KIMIK2068 CBGUSER 000137367 EM64L-G09RevD.01 12-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 329.1153999999998 0 1 AuxInfo=1/0/N:15,16,17,14,22,11,20,8,10,21,7,12,13,23,6,18,19,9,5,2,1,4,3/E:(1,2,3)/CRV:5.3,7.3,10.3,14.3,16.3,17.3/rA:50ClClONCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5s6;s5;s5;s4s8;s6;s4;s12;s11s13;s9;s9;s9;s13;s1s18;s18;s19;s20;s2s21s22;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s3;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1276.inp" -scrdir="/scratch/" chk=000137367.chk nprocshared=4 mem=3GB #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 000137367 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 35 35 16 14 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 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 20 20 21 21 22 22 19 23 5 47 6 10 12 7 8 9 7 11 24 25 26 10 27 28 15 16 17 29 30 14 31 32 13 33 34 14 18 35 36 37 38 39 40 41 42 43 44 45 46 19 20 21 22 48 23 49 23 50 1.7261 1.721 1.4298 0.9714 1.4735 1.4698 1.4726 1.5347 1.5322 1.5284 1.5423 1.5373 1.0994 1.0939 1.0961 1.531 1.0956 1.0934 1.5378 1.5377 1.5376 1.0972 1.0979 1.5251 1.0969 1.097 1.5448 1.0993 1.098 1.5378 1.5252 1.0975 1.0979 1.0961 1.0987 1.0922 1.0926 1.0945 1.0942 1.0974 1.0972 1.0944 1.0951 1.3936 1.3936 1.3949 1.3947 1.0806 1.395 1.088 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 5 6 6 10 3 3 3 7 7 8 4 4 4 7 7 11 5 5 5 6 6 25 5 5 5 10 10 27 5 5 5 15 15 16 4 4 4 8 8 29 6 6 6 14 14 31 4 4 4 13 13 33 12 12 12 14 14 18 11 11 11 13 13 36 9 9 9 38 38 39 9 9 9 41 41 42 9 9 9 44 44 45 13 13 19 1 1 18 18 18 22 19 19 23 20 20 23 2 2 21 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 15 15 15 16 16 16 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 47 10 12 12 7 8 9 8 9 9 7 11 24 11 24 24 6 25 26 25 26 26 10 27 28 27 28 28 15 16 17 16 17 17 8 29 30 29 30 30 14 31 32 31 32 32 13 33 34 33 34 34 14 18 35 18 35 35 13 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 19 20 20 18 21 21 22 48 48 23 49 49 23 50 50 21 22 22 108.965 111.6617 112.1245 110.053 109.1911 108.1877 107.8999 109.5576 111.1228 110.8069 110.6477 110.7027 109.4621 109.0351 108.7179 108.2165 112.1494 111.9429 111.0268 107.2958 106.5925 107.5459 111.7587 111.3275 112.6264 106.359 106.579 107.8462 109.7105 109.7187 109.7135 109.2264 109.2222 109.2328 111.5163 109.6822 110.7696 107.892 109.8699 106.9632 111.379 110.7004 109.5896 109.9065 108.7684 106.3511 113.8345 109.1968 109.775 108.3169 108.8486 106.6102 109.8527 116.6757 103.4827 111.7769 107.292 106.9888 111.5712 108.5316 109.6161 108.8123 111.6223 106.5086 109.0214 114.084 113.8978 105.1041 104.9825 108.9894 112.7182 112.8679 110.0662 108.6239 106.3339 105.8012 110.2748 112.7092 112.4096 106.0062 106.6909 108.3779 121.5556 118.2472 120.1972 121.3766 118.7254 119.898 119.9032 123.8632 116.2317 119.9963 120.102 119.9017 120.0058 119.2472 120.7469 120.0315 119.9689 119.9995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 47 47 47 10 10 10 12 12 12 6 6 6 12 12 12 6 6 6 10 10 10 3 3 3 8 8 8 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 7 7 7 8 8 8 4 4 4 11 11 11 24 24 24 4 4 4 7 7 7 24 24 24 5 5 5 27 27 27 28 28 28 5 5 5 16 16 16 17 17 17 5 5 5 15 15 15 17 17 17 5 5 5 15 15 15 16 16 16 6 6 6 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 12 12 12 18 18 18 35 35 35 12 12 14 14 35 35 13 13 20 20 13 13 19 19 1 1 18 18 18 18 48 48 19 19 49 49 20 20 50 50 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 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 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 7 8 9 7 11 24 7 11 24 8 29 30 8 29 30 13 33 34 13 33 34 6 25 26 6 25 26 6 25 26 10 27 28 10 27 28 10 27 28 15 16 17 15 16 17 15 16 17 5 25 26 5 25 26 5 25 26 14 31 32 14 31 32 14 31 32 4 29 30 4 29 30 4 29 30 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 13 36 37 13 36 37 13 36 37 14 18 35 14 18 35 14 18 35 11 36 37 11 36 37 11 36 37 19 20 19 20 19 20 1 21 1 21 22 48 22 48 23 49 23 49 23 50 23 50 2 22 2 22 2 21 2 21 -39.4387 -158.6116 81.4521 58.0713 179.0691 -61.7225 -177.8906 -56.8929 62.3156 -58.6964 -178.1519 64.0047 176.1082 56.6527 -61.1908 55.8876 -65.2849 178.1741 -179.1819 59.6456 -56.8954 -66.1293 173.2031 53.0002 52.1898 -68.4778 171.3194 174.9665 54.2988 -65.904 66.8563 -51.9202 -173.1963 -52.0846 -170.8611 67.8628 -175.0485 66.175 -55.1011 178.2655 -61.7349 58.2743 -62.0581 57.9415 177.9508 59.9953 179.9949 -59.9958 -55.4612 67.859 -177.1644 -177.4429 -54.1227 60.854 64.7784 -171.9014 -56.9247 56.534 -66.0686 176.936 178.4824 55.8798 -61.1156 -63.4231 173.9743 56.9789 55.8906 176.4016 -67.3243 177.5779 -61.911 54.363 -67.5471 52.9639 169.238 178.9364 61.807 -64.201 58.6372 -58.4923 175.4997 -60.7733 -177.9028 56.0892 57.0683 -66.4587 175.5923 177.3625 53.8355 -64.1135 -63.2336 173.2394 55.2904 -174.2222 67.5319 -55.3065 65.4894 -52.7565 -175.5949 -53.9171 -172.163 64.9986 -54.2404 65.6433 -178.4038 68.8174 -171.2988 -55.3459 -175.1246 -55.2408 60.7121 -51.9461 76.5765 -166.2482 69.7156 -161.7618 -44.5865 -174.7414 -46.2188 70.9565 50.8069 -68.9112 173.8338 -80.3584 159.9235 42.6685 162.6472 42.9291 -74.3259 147.3457 -32.6648 -85.0663 94.9232 32.111 -147.8995 0.016 179.9977 -179.9733 0.0084 -179.9977 -0.5199 -0.0081 179.4698 179.9817 -0.0215 -0.0005 179.9963 -0.0002 179.8874 -179.5169 0.3708 179.9986 -0.0077 0.0017 179.9954 -179.9982 0.0081 0.1158 -179.8778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 98465 LenC2= 17060 LenP2D= 52789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.79D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00268 0.00287 0.00359 0.00503 0.00561 0.00589 0.00672 0.00688 0.00824 0.00953 0.01348 0.01443 0.02008 0.02155 0.02156 0.02156 0.02158 0.02163 0.02167 0.02177 0.02589 0.02912 0.03142 0.03526 0.03809 0.03943 0.04350 0.04404 0.04534 0.04546 0.04655 0.04837 0.04934 0.05019 0.05124 0.05165 0.05231 0.05360 0.05417 0.05530 0.05587 0.05594 0.05603 0.05781 0.05887 0.05957 0.06125 0.06155 0.06250 0.07546 0.07752 0.08041 0.08154 0.08287 0.08471 0.09050 0.09256 0.09462 0.09610 0.10026 0.11348 0.11442 0.13434 0.13860 0.14320 0.14505 0.15109 0.15374 0.15741 0.15860 0.15991 0.16000 0.16000 0.16000 0.16008 0.16017 0.16042 0.16059 0.16108 0.16311 0.16527 0.17101 0.18389 0.18493 0.19309 0.20502 0.22403 0.24336 0.24508 0.24998 0.25034 0.26339 0.27013 0.27355 0.27956 0.28250 0.28448 0.28758 0.28912 0.28958 0.29131 0.29236 0.30054 0.31980 0.32875 0.33370 0.33604 0.33807 0.33879 0.33899 0.33925 0.33936 0.33978 0.33988 0.34007 0.34015 0.34020 0.34086 0.34146 0.34153 0.34188 0.34249 0.34312 0.34329 0.34350 0.34450 0.34471 0.34550 0.34668 0.34756 0.35094 0.35225 0.35432 0.35794 0.36095 0.40785 0.42555 0.42881 0.46466 0.46620 0.46827 0.48488 0.53302 RFO step: Lambda=-6.34696785D-08. 1 2 0.00073898 0.00000038 0.00000031 0.00000001 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 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 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 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 3.47096 3.44838 2.82145 1.87263 2.82139 2.81287 2.81338 2.92991 2.92232 3.00530 2.91878 2.91760 2.12248 2.08935 2.09483 2.90661 2.08576 2.08872 2.93733 2.94241 2.93604 2.09163 2.11040 2.91228 2.09305 2.09260 2.92337 2.11959 2.09180 2.95019 2.88718 2.09253 2.09622 2.08826 2.09014 2.08809 2.08832 2.09073 2.08984 2.08899 2.09028 2.08747 2.08718 2.67918 2.68869 2.66257 2.66725 2.07286 2.65875 2.06438 2.65860 2.06668 1.88890 1.93698 1.95822 1.91816 1.90208 1.80838 1.90071 1.89588 1.97310 1.97550 1.91495 1.92098 1.90930 1.92890 1.89687 1.89244 1.98287 1.90622 1.92688 1.87964 1.88992 1.87476 1.95432 1.90730 1.90908 1.89320 1.90954 1.88924 1.94992 1.92494 1.91703 1.88845 1.90191 1.87995 1.95456 1.88628 1.93318 1.90955 1.89738 1.88142 1.94804 1.90241 1.90205 1.91935 1.91933 1.87090 1.99058 1.92442 1.88141 1.87391 1.92102 1.86908 1.90161 2.00408 1.85986 1.95252 1.87050 1.86806 1.93959 1.90837 1.93875 1.88567 1.92199 1.86722 1.91060 1.95795 1.95553 1.87391 1.87420 1.88801 1.94941 1.96506 1.91229 1.89990 1.86426 1.86848 1.91905 1.95277 1.92996 1.87447 1.89236 1.89338 2.12441 2.13465 2.02408 2.09611 2.02804 2.15903 2.13463 2.04182 2.10670 2.05253 2.11238 2.11827 2.07228 2.10767 2.10323 2.07145 2.08794 2.12380 -0.94180 -2.95799 1.21788 1.01702 -3.13996 -1.06236 -3.11271 -0.98650 1.09110 -1.03528 -3.13984 1.08599 3.07162 0.96706 -1.09030 0.98845 -1.12125 3.12717 -3.13076 1.04273 -0.99203 -1.04695 3.13759 1.07995 0.91211 -1.18654 3.03901 3.12015 1.02150 -1.03614 1.12957 -0.96844 -3.03384 -0.89101 -2.98902 1.22876 -3.09767 1.08751 -0.97789 -3.05559 -0.95453 1.11492 -0.93872 1.16234 -3.05140 1.22631 -2.95581 -0.88637 -0.98339 1.13022 -3.13070 -3.10486 -0.99125 1.03102 1.10362 -3.06596 -1.04370 0.99029 -1.13319 3.11350 3.10819 0.98471 -1.05178 -1.09759 3.06211 1.02562 0.97946 3.07045 -1.16226 3.08567 -1.10652 0.94395 -1.14005 0.95094 3.00141 -3.01839 1.18644 -0.94120 1.14252 -0.93583 -3.06347 -0.89695 -2.97530 1.18024 1.15758 -0.98631 -3.06350 -2.98800 1.15129 -0.92590 -0.93440 -3.07830 1.12770 -2.94550 1.25632 -0.85634 1.19636 -0.88500 -2.99767 -0.84852 -2.92988 1.24064 -0.96950 1.11057 -3.11581 1.14415 -3.05897 -1.00216 -3.08268 -1.00262 1.05419 -0.92736 1.27804 -2.94022 1.21024 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0.00008 -0.00001 -0.00004 0.00001 0.00001 0.00002 0.00003 -0.00003 0.00003 -0.00004 0.00000 -0.00001 0.00004 -0.00002 -0.00002 0.00013 -0.00003 0.00007 -0.00008 -0.00008 0.00001 -0.00001 0.00007 -0.00011 0.00003 0.00001 0.00001 0.00006 0.00000 -0.00004 -0.00004 0.00001 0.00016 0.00001 -0.00003 -0.00003 -0.00015 0.00003 0.00000 -0.00005 0.00002 -0.00006 0.00008 0.00001 -0.00005 0.00005 -0.00001 -0.00001 -0.00007 0.00008 -0.00002 -0.00001 0.00003 -0.00012 0.00008 0.00004 -0.00003 0.00002 0.00001 -0.00005 -0.00006 0.00011 0.00006 0.00001 0.00001 -0.00008 -0.00005 -0.00014 -0.00012 -0.00008 -0.00017 -0.00021 -0.00018 -0.00018 -0.00017 -0.00014 -0.00014 0.00000 0.00002 0.00007 -0.00004 -0.00002 0.00003 -0.00044 -0.00054 -0.00050 -0.00029 -0.00039 -0.00034 -0.00038 -0.00048 -0.00043 -0.00007 -0.00020 -0.00033 -0.00011 -0.00024 -0.00036 -0.00004 -0.00017 -0.00030 0.00063 0.00057 0.00072 0.00057 0.00051 0.00065 0.00050 0.00044 0.00058 0.00034 0.00039 0.00034 0.00032 0.00037 0.00032 0.00038 0.00043 0.00039 0.00013 0.00013 0.00015 0.00025 0.00025 0.00027 0.00021 0.00020 0.00023 0.00033 0.00027 0.00032 0.00049 0.00042 0.00048 0.00048 0.00042 0.00047 -0.00103 -0.00102 -0.00107 -0.00111 -0.00110 -0.00115 -0.00117 -0.00116 -0.00121 -0.00182 -0.00192 -0.00194 -0.00189 -0.00199 -0.00200 -0.00187 -0.00196 -0.00198 0.00002 0.00012 0.00013 0.00017 0.00027 0.00028 0.00021 0.00031 0.00032 -0.00008 -0.00022 -0.00017 -0.00008 -0.00022 -0.00017 -0.00009 -0.00023 -0.00018 0.00007 0.00025 0.00020 0.00004 0.00022 0.00016 0.00003 0.00021 0.00015 -0.00002 0.00006 0.00009 -0.00023 -0.00015 -0.00012 -0.00012 -0.00004 -0.00001 0.00042 0.00046 0.00056 0.00060 0.00045 0.00049 0.00002 -0.00002 -0.00002 -0.00006 -0.00001 0.00002 0.00002 0.00006 0.00001 0.00002 0.00005 0.00006 0.00002 0.00008 -0.00002 0.00004 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 -0.00007 -0.00009 3.47121 3.44864 2.82148 1.87260 2.82137 2.81289 2.81338 2.92989 2.92243 3.00530 2.91880 2.91763 2.12241 2.08938 2.09478 2.90655 2.08573 2.08867 2.93724 2.94238 2.93603 2.09161 2.11034 2.91223 2.09304 2.09258 2.92335 2.11953 2.09179 2.95023 2.88715 2.09252 2.09622 2.08822 2.09013 2.08807 2.08826 2.09076 2.08975 2.08899 2.09027 2.08746 2.08713 2.67914 2.68869 2.66257 2.66726 2.07285 2.65873 2.06435 2.65855 2.06666 1.88889 1.93696 1.95820 1.91815 1.90205 1.80853 1.90068 1.89588 1.97308 1.97545 1.91508 1.92093 1.90928 1.92888 1.89686 1.89240 1.98294 1.90620 1.92689 1.87970 1.88983 1.87473 1.95431 1.90741 1.90907 1.89325 1.90935 1.88930 1.94983 1.92510 1.91696 1.88837 1.90193 1.88003 1.95442 1.88628 1.93322 1.90960 1.89745 1.88140 1.94800 1.90242 1.90207 1.91937 1.91936 1.87087 1.99062 1.92439 1.88141 1.87390 1.92106 1.86905 1.90160 2.00421 1.85982 1.95259 1.87042 1.86797 1.93960 1.90836 1.93882 1.88556 1.92201 1.86724 1.91062 1.95801 1.95553 1.87386 1.87416 1.88802 1.94957 1.96507 1.91226 1.89987 1.86410 1.86851 1.91905 1.95272 1.92998 1.87441 1.89244 1.89338 2.12436 2.13470 2.02407 2.09610 2.02797 2.15911 2.13461 2.04181 2.10673 2.05241 2.11247 2.11831 2.07225 2.10769 2.10324 2.07139 2.08788 2.12391 -0.94174 -2.95798 1.21789 1.01693 -3.14000 -1.06250 -3.11283 -0.98658 1.09093 -1.03549 -3.14002 1.08580 3.07145 0.96692 -1.09044 0.98845 -1.12123 3.12724 -3.13080 1.04271 -0.99201 -1.04739 3.13705 1.07946 0.91182 -1.18693 3.03866 3.11977 1.02102 -1.03657 1.12950 -0.96864 -3.03417 -0.89112 -2.98926 1.22840 -3.09771 1.08735 -0.97818 -3.05496 -0.95395 1.11563 -0.93815 1.16285 -3.05075 1.22681 -2.95537 -0.88579 -0.98305 1.13061 -3.13036 -3.10453 -0.99088 1.03134 1.10400 -3.06553 -1.04331 0.99042 -1.13307 3.11365 3.10844 0.98496 -1.05151 -1.09739 3.06232 1.02584 0.97979 3.07072 -1.16194 3.08616 -1.10610 0.94443 -1.13957 0.95136 3.00188 -3.01942 1.18543 -0.94227 1.14141 -0.93693 -3.06463 -0.89812 -2.97645 1.17903 1.15576 -0.98823 -3.06543 -2.98989 1.14930 -0.92790 -0.93627 -3.08026 1.12572 -2.94549 1.25644 -0.85622 1.19652 -0.88474 -2.99739 -0.84831 -2.92957 1.24096 -0.96958 1.11035 -3.11597 1.14407 -3.05919 -1.00233 -3.08277 -1.00284 1.05402 -0.92728 1.27829 -2.94003 1.21027 -2.86734 -0.80247 -3.04424 -0.83866 1.22621 0.90852 -1.18501 3.06455 -1.32641 2.86325 0.82962 2.91441 0.82089 -1.21274 2.64295 -0.50952 -1.46116 1.66955 0.58267 -2.56980 -0.00975 3.13391 -3.14111 0.00255 -3.13617 -0.00405 -0.00487 3.12724 -3.14043 -0.00165 -0.00083 3.13795 0.00544 -3.13960 -3.12633 0.01182 -3.13914 0.00128 0.00528 -3.13749 3.13688 -0.00353 -0.00127 3.14150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000009 0.004246 0.000739 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.549317e-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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 20 20 21 21 22 22 19 23 5 47 6 10 12 7 8 9 7 11 24 25 26 10 27 28 15 16 17 29 30 14 31 32 13 33 34 14 18 35 36 37 38 39 40 41 42 43 44 45 46 19 20 21 22 48 23 49 23 50 1.8368 1.8248 1.493 0.991 1.493 1.4885 1.4888 1.5504 1.5464 1.5903 1.5446 1.5439 1.1232 1.1056 1.1085 1.5381 1.1037 1.1053 1.5544 1.5571 1.5537 1.1068 1.1168 1.5411 1.1076 1.1074 1.547 1.1216 1.1069 1.5612 1.5278 1.1073 1.1093 1.1051 1.1061 1.105 1.1051 1.1064 1.1059 1.1054 1.1061 1.1046 1.1045 1.4178 1.4228 1.409 1.4114 1.0969 1.407 1.0924 1.4069 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 5 6 6 10 3 3 3 7 7 8 4 4 4 7 7 11 5 5 5 6 6 25 5 5 5 10 10 27 5 5 5 15 15 16 4 4 4 8 8 29 6 6 6 14 14 31 4 4 4 13 13 33 12 12 12 14 14 18 11 11 11 13 13 36 9 9 9 38 38 39 9 9 9 41 41 42 9 9 9 44 44 45 13 13 19 1 1 18 18 18 22 19 19 23 20 20 23 2 2 21 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 15 15 15 16 16 16 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 47 10 12 12 7 8 9 8 9 9 7 11 24 11 24 24 6 25 26 25 26 26 10 27 28 27 28 28 15 16 17 16 17 17 8 29 30 29 30 30 14 31 32 31 32 32 13 33 34 33 34 34 14 18 35 18 35 35 13 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 19 20 20 18 21 21 22 48 48 23 49 49 23 50 50 21 22 22 108.2261 110.9807 112.1975 109.9022 108.9811 103.6126 108.9026 108.6261 113.0504 113.188 109.7188 110.0639 109.395 110.5179 108.6826 108.4288 113.6102 109.2185 110.4021 107.6954 108.2842 107.4157 111.9745 109.2805 109.382 108.4724 109.4086 108.2454 111.7222 110.2909 109.8379 108.2004 108.9714 107.7134 111.9878 108.0761 110.7631 109.4093 108.7117 107.7972 111.6144 109.0 108.9797 109.9708 109.9696 107.1945 114.0521 110.2614 107.7969 107.3672 110.0665 107.0901 108.9545 114.8253 106.562 111.8709 107.1719 107.0317 111.1305 109.3415 111.0824 108.041 110.1218 106.9839 109.4695 112.1821 112.0436 107.367 107.3837 108.1753 111.6932 112.5895 109.5662 108.8563 106.814 107.0562 109.9534 111.8854 110.5784 107.3991 108.4244 108.4826 121.7198 122.3064 115.9711 120.0984 116.1981 123.7034 122.3055 116.9874 120.7048 117.6014 121.0307 121.3677 118.733 120.7606 120.5061 118.6851 119.63 121.6849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 47 47 47 10 10 10 12 12 12 6 6 6 12 12 12 6 6 6 10 10 10 3 3 3 8 8 8 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 7 7 7 8 8 8 4 4 4 11 11 11 24 24 24 4 4 4 7 7 7 24 24 24 5 5 5 27 27 27 28 28 28 5 5 5 16 16 16 17 17 17 5 5 5 15 15 15 17 17 17 5 5 5 15 15 15 16 16 16 6 6 6 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 12 12 12 18 18 18 35 35 35 12 12 14 14 35 35 13 13 20 20 13 13 19 19 1 1 18 18 18 18 48 48 19 19 49 49 20 20 50 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 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 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 7 8 9 7 11 24 7 11 24 8 29 30 8 29 30 13 33 34 13 33 34 6 25 26 6 25 26 6 25 26 10 27 28 10 27 28 10 27 28 15 16 17 15 16 17 15 16 17 5 25 26 5 25 26 5 25 26 14 31 32 14 31 32 14 31 32 4 29 30 4 29 30 4 29 30 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 13 36 37 13 36 37 13 36 37 14 18 35 14 18 35 14 18 35 11 36 37 11 36 37 11 36 37 19 20 19 20 19 20 1 21 1 21 22 48 22 48 23 49 23 49 23 50 23 50 2 22 2 22 2 21 2 -53.9613 -169.4803 69.7795 58.2707 -179.9062 -60.8688 -178.3454 -56.5223 62.5152 -59.317 -179.8995 62.2224 175.9911 55.4087 -62.4694 56.6339 -64.2428 179.1737 -179.3792 59.7441 -56.8393 -59.9856 179.7709 61.8769 52.2598 -67.9836 174.1223 178.7712 58.5277 -59.3664 64.7194 -55.4874 -173.8262 -51.0513 -171.2582 70.403 -177.4831 62.31 -56.0288 -175.0723 -54.6905 63.88 -53.7847 66.5971 -174.8325 70.2625 -169.3557 -50.7852 -56.344 64.7567 -179.3759 -177.8951 -56.7945 59.0729 63.2326 -175.6668 -59.7994 56.7392 -64.9271 178.3902 178.0862 56.4199 -60.2628 -62.8875 175.4463 58.7636 56.1189 175.9239 -66.5927 176.7959 -63.3991 54.0843 -65.3202 54.4848 171.9682 -172.9412 67.9783 -53.927 65.4616 -53.6189 -175.5242 -51.3915 -170.472 67.6227 66.3247 -56.5116 -175.5254 -171.1999 65.9639 -53.0499 -53.5373 -176.3735 64.6127 -168.765 71.982 -49.0649 68.5462 -50.7069 -171.7538 -48.6165 -167.8696 71.0835 -55.548 63.631 -178.5226 65.5552 -175.2658 -57.4194 -176.6247 -57.4457 60.4007 -53.1335 73.2261 -168.4624 69.3415 -164.2989 -45.9874 -174.4234 -48.0637 70.2478 52.0555 -67.8991 175.5809 -75.9846 164.0608 47.5408 166.9902 47.0356 -69.4845 151.4056 -29.2198 -83.7509 95.6237 33.3588 -147.2667 -0.5595 179.5611 -179.9715 0.1492 -179.6885 -0.2335 -0.2803 179.1747 -179.934 -0.0958 -0.0503 179.7879 0.3107 -179.8903 -179.1245 0.6746 -179.8582 0.0736 0.3042 -179.764 179.7307 -0.2005 -0.0689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.1153999999998 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4.646762 7.373982 5.137053 6.265640 6.982022 8.618220 5.960416 4.251971 3.865430 2.573328 3.364960 8.421793 9.399749 9.716119 1.417761 0.000000 4.123069 4.110920 6.497252 3.114586 5.560494 3.900406 4.661172 5.000241 6.654782 4.272232 3.537580 3.016721 2.584986 3.481722 6.305735 7.651290 7.658389 1.422796 2.408551 0.000000 2.764760 2.788211 9.057900 5.646325 8.232039 6.189210 7.127630 7.785439 9.337213 6.909110 5.288453 5.040616 3.889317 4.628637 8.923947 10.174060 10.435818 2.492418 1.408973 2.824686 0.000000 4.634915 2.801376 7.695999 4.438282 6.618112 5.183133 5.734186 6.028195 7.520409 5.482816 4.717110 4.403924 3.890207 4.711360 6.913911 8.548381 8.508632 2.482548 2.799182 1.411450 2.457265 0.000000 4.077649 1.824806 8.880112 5.530367 7.873773 6.178745 6.870353 7.344830 8.820289 6.677426 5.454887 5.227908 4.376086 5.158589 8.221521 9.762850 9.864643 2.848342 2.408659 2.425010 1.406951 1.406872 0.000000 6.293900 8.817924 2.675230 2.145770 2.857616 1.123167 2.181408 3.337044 4.330819 2.715773 2.177518 2.751717 3.377358 2.807330 5.137975 4.699837 5.343056 4.536213 5.769505 4.818608 6.947902 6.161848 7.086226 0.000000 7.187351 7.598558 3.433859 2.739954 2.180564 2.155508 1.105637 2.808970 2.841280 3.314066 2.719756 4.106319 4.520647 4.147158 2.675721 3.546579 4.235592 4.734688 5.976387 4.167458 6.650133 5.045988 6.222368 3.081553 0.000000 7.683627 9.024784 2.749272 3.432632 2.197963 2.165370 1.108535 3.487823 2.867556 3.900603 2.748843 4.630662 5.014056 4.191295 3.386609 2.820120 4.315893 5.641641 6.834208 5.460246 7.714057 6.499638 7.539905 2.487021 1.784644 0.000000 9.062859 9.694994 2.568236 3.444563 2.176427 3.924728 3.472615 1.103736 2.871186 2.158660 5.401972 4.593094 5.952746 6.253130 3.667679 4.220104 2.640337 6.522823 7.936038 5.959016 8.743880 6.955700 8.285214 4.109927 3.835506 4.329156 0.000000 8.163000 8.110050 3.365992 2.802715 2.178903 3.395986 2.831738 1.105304 2.823030 2.171948 4.590067 4.135054 5.225066 5.565463 2.859443 4.303500 3.251836 5.430401 6.804541 4.604410 7.428214 5.432839 6.808287 4.054800 2.676804 3.853519 1.789928 0.000000 7.023522 8.029160 3.910135 2.112618 3.508018 3.403603 3.897393 2.173103 4.784308 1.106843 4.599334 2.619931 4.077624 4.900978 5.226742 6.066066 5.047400 4.597645 5.946814 4.214431 6.801745 5.314661 6.504269 3.716128 4.124791 4.944274 2.508976 2.465710 0.000000 7.283656 9.195441 2.591338 2.154401 2.845351 2.743798 3.320800 2.171424 4.322413 1.116775 4.163102 2.723346 4.173973 4.525321 5.227772 5.272238 4.657625 5.168169 6.529055 5.130738 7.608482 6.419531 7.532059 2.522578 4.008906 4.134254 2.441435 3.084412 1.796639 0.000000 4.938696 6.253635 4.990054 2.767543 4.186089 2.173464 2.737857 4.510440 5.212778 4.137466 1.107596 3.324241 2.847958 2.183521 5.093888 5.688438 6.578894 2.934086 3.922937 2.932730 4.721841 3.914735 4.689959 3.092360 2.451635 3.051569 5.603829 4.461053 4.792540 4.724745 0.000000 5.565692 7.896928 4.574281 3.440580 4.229494 2.173024 2.768852 4.983948 5.275078 4.621920 1.107359 3.915746 3.520004 2.183328 5.550010 5.320075 6.677256 4.193897 5.078382 4.557260 6.080970 5.641309 6.299438 2.485640 3.063334 2.515401 5.977264 5.276263 5.510731 4.829837 1.782740 0.000000 5.001133 8.044415 4.506583 2.151998 4.604613 2.777359 4.193723 4.150235 6.188706 2.695379 3.349234 1.121637 2.164966 2.813813 6.819558 6.956551 6.897196 3.506217 4.638941 4.114471 5.915645 5.501125 6.247624 2.579195 4.718037 4.868777 4.769042 4.710380 2.976450 2.498136 4.033770 4.168900 0.000000 4.819906 6.763322 5.281875 2.109301 4.937138 3.413658 4.592390 4.043003 6.396334 2.627295 3.908571 1.106933 2.189412 3.498680 6.695592 7.459507 7.029274 2.769956 3.956599 2.986095 4.982975 4.230058 5.065357 3.746295 4.743929 5.506723 4.686326 4.219325 2.321540 3.029502 4.133150 4.957337 1.792514 0.000000 2.660974 6.605568 6.478743 3.449687 6.283736 3.912116 5.398941 5.917126 7.782361 4.575748 3.481470 2.143800 1.107317 2.164297 8.077735 8.486812 8.732370 2.133416 2.681379 3.396269 4.065971 4.572653 4.814792 4.066787 5.595166 5.956158 6.728687 6.163095 4.693704 4.725260 3.874276 4.314258 2.349949 2.547573 0.000000 4.110868 7.969519 5.286036 3.354478 5.327798 2.820966 4.245536 5.558582 6.759014 4.520867 2.176668 2.808292 2.177246 1.109274 7.265781 7.063612 7.883168 3.481194 4.219957 4.471902 5.558281 5.752535 6.185246 2.615255 4.725675 4.403690 6.419367 6.029045 5.155747 4.438636 3.095206 2.497062 2.632034 3.829400 2.385564 0.000000 3.082428 6.629153 6.405159 3.955028 6.070765 3.516973 4.727375 6.282578 7.345375 5.383262 2.195759 3.495245 2.201228 1.105058 7.494307 7.683011 8.625269 2.720873 3.069694 3.765719 4.242911 4.776294 4.949462 3.818808 4.819707 4.875918 7.282566 6.465962 5.910639 5.626344 2.521679 2.540434 3.822983 4.350597 2.563485 1.779823 0.000000 10.841697 10.097108 4.690821 5.903006 3.554766 5.587382 4.114800 4.160732 2.187572 5.600380 6.423022 7.388778 8.124290 7.868955 1.106054 2.792698 2.688842 8.219259 9.459315 7.312143 9.896172 7.820254 9.124530 6.176321 3.740563 4.302276 4.406980 3.772484 6.184157 6.197359 6.124456 6.536315 7.901101 7.758979 9.182364 8.339707 8.548603 0.000000 9.278359 8.811140 4.254843 4.774137 2.941151 4.263159 2.815620 3.751871 2.221245 4.895841 4.833638 6.219877 6.715313 6.320793 1.104968 2.735067 3.507814 6.772330 7.950262 5.963593 8.412232 6.521197 7.745036 4.994191 2.216567 2.950717 4.415211 3.374415 5.604641 5.566085 4.453527 4.910614 6.804666 6.727700 7.798835 6.870326 6.904549 1.781549 0.000000 9.455681 8.643889 4.230876 4.497078 2.826964 4.534952 3.313127 2.887724 2.219605 4.216281 5.426655 5.942316 6.728957 6.734386 1.105089 3.505331 2.860745 6.725655 7.991291 5.735524 8.412325 6.255200 7.612247 5.284414 2.765367 3.929996 3.335330 2.189352 4.649964 5.014264 5.055675 5.817982 6.574524 6.178287 7.779203 7.298569 7.461202 1.781837 1.789959 0.000000 10.753295 11.867012 2.650588 5.717697 2.896241 4.853335 3.646082 4.258288 2.218559 5.302757 5.900278 7.005853 7.837867 7.200290 3.499605 1.106368 2.717765 8.586833 9.889903 8.250285 10.772255 9.256451 10.458452 4.718015 4.276331 3.257265 4.339077 4.823453 6.262075 5.206628 6.251599 5.654136 6.988233 7.692665 8.695026 7.161971 8.005586 3.760282 3.802626 4.388534 0.000000 9.821746 10.647968 3.245757 5.267088 2.829272 4.210194 2.823899 4.325889 2.229421 5.295069 4.891118 6.599248 7.135856 6.347268 2.842981 1.105895 3.503469 7.686922 8.891946 7.308879 9.663842 8.197887 9.324351 4.377797 3.173732 2.159230 4.809954 4.623428 6.292599 5.466976 5.045419 4.531632 6.789208 7.368741 8.086453 6.503133 6.990755 3.262365 2.609212 3.839307 1.799425 0.000000 11.337847 11.663802 3.966407 6.387114 3.542919 5.601266 4.126462 4.792467 2.190734 6.081040 6.469656 7.808990 8.534629 7.926466 2.690283 1.105448 2.777314 9.007704 10.269722 8.441639 10.958318 9.228665 10.457030 5.788284 4.318950 3.772892 4.952686 4.974796 6.946266 6.278015 6.528220 6.238200 8.019463 8.427497 9.506901 8.107662 8.627746 2.505553 2.945027 3.745115 1.775846 1.778248 0.000000 11.861504 11.885805 3.932191 6.362185 3.532031 6.103479 4.795946 4.070978 2.193265 5.547604 7.332538 7.770220 8.838308 8.639760 2.839048 2.650575 1.106130 9.291347 10.658874 8.571928 11.327389 9.345255 10.702397 6.293015 4.979959 4.982049 3.719527 4.211670 6.132543 5.753692 7.387614 7.440694 7.973384 8.108387 9.767250 8.827619 9.514172 2.551983 3.795944 3.332512 2.873111 3.713551 2.460210 0.000000 10.834786 10.730580 3.574820 5.253006 2.935251 5.389661 4.325180 2.780163 2.216676 4.258610 6.724811 6.598991 7.790414 7.880980 2.721704 3.489004 1.104643 8.170316 9.557338 7.383228 10.199000 8.148678 9.538025 5.688688 4.432727 4.895299 2.267037 2.802004 4.629040 4.612929 6.736094 7.091496 6.880571 6.751507 8.688588 8.139007 8.815163 2.897392 3.793701 2.611915 3.792318 4.388654 3.727246 1.781715 0.000000 11.005036 11.715668 2.586081 5.400701 2.727345 5.217992 4.224272 3.133227 2.200035 4.384386 6.630527 6.667945 7.880197 7.751126 3.496743 2.847824 1.104487 8.560582 9.966928 8.037880 10.802199 9.012357 10.344444 5.172920 4.734625 4.529241 2.570741 3.706000 5.010138 4.323385 6.909600 6.812868 6.679468 7.011587 8.694887 7.776414 8.728068 3.749708 4.377701 3.822366 2.612927 3.839033 3.283855 1.793227 1.792676 0.000000 9.022507 10.867321 0.990955 4.088685 2.033884 3.211419 2.595234 3.259191 2.746768 3.738883 4.427270 5.162451 6.052416 5.473668 4.135290 2.611927 3.451728 7.033750 8.342291 6.951059 9.390172 8.151524 9.277220 2.759285 3.614086 2.443289 3.523639 4.143627 4.789872 3.393555 5.054006 4.327298 4.964993 5.921377 6.790324 5.274226 6.390126 4.867636 4.327883 4.680913 2.172538 2.737468 3.676325 4.189747 4.212652 3.049606 0.000000 4.981080 4.986569 5.557633 2.303532 4.561457 3.225481 3.822240 3.928055 5.642896 3.322780 3.263823 2.641079 2.755052 3.554627 5.342849 6.725204 6.586198 2.154999 3.395639 1.096912 3.921384 2.185522 3.427729 4.195634 3.339772 4.734158 4.886351 3.508313 3.313078 4.273549 2.732003 4.308960 3.752152 2.644165 3.709980 4.454961 4.099917 6.362676 5.112968 4.743892 7.317729 6.482414 7.514280 7.512030 6.291390 6.970830 6.077602 0.000000 2.872629 2.928713 10.083573 6.686038 9.288311 7.174698 8.142840 8.868167 10.394685 7.961096 6.179537 5.995127 4.756268 5.407995 9.968069 11.187977 11.515932 3.476585 2.183002 3.917078 1.092423 3.450415 2.184718 7.885492 7.673898 8.674284 9.825768 8.520489 7.844199 8.620688 5.644072 6.890948 6.796148 5.934361 4.762138 6.269966 4.869097 10.929284 9.417353 9.472288 11.783203 10.635547 11.968686 12.401639 11.289378 11.877835 10.383343 5.013718 0.000000 5.728392 2.935708 7.838406 4.820394 6.629738 5.597218 5.888035 5.981354 7.343160 5.675400 5.305907 5.040887 4.767481 5.542129 6.561172 8.449487 8.251832 3.471164 3.892819 2.183394 3.445726 1.093639 2.176562 6.639245 5.072547 6.691958 6.853370 5.219149 5.454165 6.704079 4.423529 6.201127 6.161038 4.800421 5.526198 6.583056 5.684142 7.373858 6.222804 5.808974 9.232398 8.176564 9.029238 9.020109 7.806974 8.856755 8.337258 2.530919 4.352215 0.000000 0.3844305 0.1000287 0.0871001 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= 282 282 283 284 284 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 98465 LenC2= 16965 LenP2D= 52296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.67D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 284 285 285 285 285 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1788.38647855671 -1788.50658703595 -0.120108479239 -1788.89863458601 -0.392047550055 -1788.90261458163 -0.003979995623 -1788.93535781958 -0.032743237944 -1788.93650237844 -0.001144558864 -1788.93657486582 -0.000072487383 -1788.93658837194 -0.000013506116 -1788.93729096541 -0.000702593473 -1788.93730109713 -0.000010131715 -1788.93729618851 0.000004908621 -1788.93730322739 -0.000007038887 -1788.93730335372 -0.000000126322 -1788.93730335442 -0.000000000706 -1788.93730335455 -0.000000000131 -1788.93730335460 -0.000000000043 -1788.93730335 16 1.783330833668e+03 -8.842933576172e+03 2.952741235242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 402653184 MDV= 402467875 LenX= 402467875 LenY= 402377434 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. -9.90247228e-01 2.28089667e-01 3.85767092e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 17 8 7 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 1 1 1 1 1 1 1 1 0.018519553 0.039936939 0.006537564 0.028448818 -0.036483586 0.003624224 -0.005590974 0.025886333 -0.024475426 0.005596541 -0.009200620 -0.002510195 0.014732804 -0.019910435 0.004358603 0.002752834 -0.011977615 0.010018094 0.012673826 0.009756268 -0.007751069 0.008960225 0.014053423 -0.010754460 -0.005534072 -0.013883686 0.002694365 -0.002133792 -0.005909723 0.000515572 -0.000288494 0.002082482 -0.001339955 0.007066072 -0.009263568 0.007123234 0.005307378 0.006952688 -0.006015380 -0.001285930 0.002217610 0.004648226 -0.012665146 -0.013659152 0.006100990 -0.006360041 -0.006863694 0.004839426 -0.008752898 -0.004256502 0.000908209 -0.034393037 0.024483888 -0.008370602 -0.008958666 -0.034824250 -0.003639472 0.008802236 -0.020290698 0.001270103 0.016145632 0.000195999 0.003562086 -0.003612433 -0.011975904 -0.001578529 -0.020415064 0.025290808 -0.002529180 -0.005663547 0.014214735 -0.001175354 0.001062080 -0.005483669 -0.000193742 -0.004534203 0.001608649 0.006172896 -0.007009725 -0.000578068 -0.001128805 -0.000842236 -0.005353184 0.004805639 0.005577255 -0.001316666 -0.004388767 -0.006016251 0.011448096 -0.001720829 0.000614705 -0.007292428 -0.001208965 -0.004705845 0.002074073 0.005314339 -0.002360969 0.014018791 -0.001727591 -0.000058189 -0.004307507 -0.004784778 0.005817337 0.005693630 -0.000209263 -0.001839899 0.007289791 -0.001237832 0.006500624 0.000563660 0.002215697 -0.005550391 -0.003927686 0.002284644 0.006691633 0.002185057 0.003762372 0.003562241 0.000404600 -0.006181422 -0.002975430 0.006746574 -0.001259102 0.005531788 0.000522029 0.004306055 -0.004653555 -0.003663072 0.000506401 -0.003986236 -0.004651725 0.003615608 0.003312644 -0.001608596 -0.005358962 0.001086231 0.006258235 -0.000828226 -0.002602679 0.008435941 0.012914146 -0.010569742 0.009688102 -0.002084217 0.004553465 0.000637282 0.000828944 0.000043520 -0.005963650 -0.000475314 0.039936939 0.010205916 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1788.96528031634 -1788.96529360313 -0.000013286788 -1788.96529354976 0.000000053371 -1788.96529366026 -0.000000110502 -1788.96529366815 -0.000000007890 -1788.96529366980 -0.000000001652 -1788.96529366996 -0.000000000155 -1788.96529366992 0.000000000032 -1788.96529367 8 1.781794460957e+03 -8.768806477007e+03 2.916623448091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 402653184 MDV= 402467875 LenX= 402467875 LenY= 402377434 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.707385 -100.704386 -18.755527 -13.991254 -9.973398 -9.972310 -9.957278 -9.930844 -9.929053 -9.925869 -9.922375 -9.921561 -9.918068 -9.915438 -9.913950 -9.913271 -9.898160 -9.895507 -9.893160 -9.890940 -9.888994 -9.886000 -9.877483 -9.186390 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0.183930 0.187523 0.187668 0.188919 0.194728 0.197163 0.198291 0.201217 0.212094 0.217192 0.225141 0.229494 0.231188 0.238743 0.241024 0.252703 0.257207 0.263654 0.266699 0.272375 0.277033 0.279431 0.295187 0.297217 0.298187 0.309249 0.313647 0.314421 0.324029 0.331891 0.336430 0.339261 0.347383 0.351861 0.361393 0.362774 0.367683 0.370001 0.381823 0.384892 0.387787 0.392950 0.396571 0.399151 0.401363 0.407564 0.411657 0.420510 0.421763 0.428689 0.437768 0.446570 0.455683 0.457404 0.475363 0.479241 0.490694 0.494284 0.499817 0.507353 0.516733 0.521405 0.525739 0.548503 0.548814 0.561286 0.564799 0.569357 0.597096 0.601082 0.602233 0.615453 0.625875 0.639833 0.642219 0.670013 0.683799 0.688002 0.701980 0.710329 0.716448 0.737384 0.757393 0.771368 0.785025 0.802156 0.835904 0.847005 0.853031 0.856675 0.867109 0.886151 0.888891 0.910698 0.921303 0.939157 0.953989 0.960589 0.963416 0.975674 0.977990 0.995447 1.002600 1.009323 1.019979 1.035322 1.037464 1.049840 1.063636 1.068889 1.085372 1.090101 1.102694 1.113704 1.116959 1.130811 1.139482 1.147777 1.158687 1.167671 1.175779 1.190583 1.202066 1.207387 1.222210 1.227555 1.235841 1.253745 1.283560 1.299917 1.309679 1.320689 1.334094 1.346708 1.354481 1.424333 1.470742 1.502444 1.522290 1.593463 1.635353 1.791677 5.872340 5.886338 5.901380 5.908302 5.913577 5.938156 8.789385 8.871287 22.300200 22.459497 22.511311 22.555192 22.571124 22.591159 22.603908 22.630994 22.643552 22.647996 22.652407 22.665336 22.685155 22.686971 22.699067 22.703471 22.721387 22.736563 22.781619 31.578218 41.570693 217.686074 217.783491 137.016848 137.016896 29.117646 22.048474 15.955350 15.956468 15.961022 15.954698 15.953705 15.958388 15.957391 15.954436 15.960421 15.957154 15.957408 15.953718 15.957373 15.954741 15.956480 15.955134 15.956150 15.956290 15.956052 21.398182 21.398108 20.479448 20.479069 20.497325 20.497377 20.497575 20.497583 2.461093 1.670077 1.841475 2.524150 2.147362 1.602622 1.659207 1.459765 1.606675 1.869371 1.755955 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2.995516 3.097731 3.165405 4.230214 5.150459 16.519313 16.516736 16.537051 16.568444 16.567873 16.515328 34.843714 34.900372 57.406443 57.415412 57.408957 57.408850 57.407290 57.408320 57.410588 57.406024 57.404189 57.399010 57.400286 57.399642 57.395534 57.375434 57.380286 57.383506 57.394813 57.397632 57.384611 80.072393 105.844540 561.896954 562.005681 1.781794460957D+03 PT8843.400S 2017-07-12T00:56:09.000+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 49 50 Cl Cl O N 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 H H H H H H H H -0.000485 -0.004990 -0.454041 -0.109814 0.383036 0.006579 -0.651918 -0.534456 0.360970 -0.430997 -0.453721 -0.462755 -0.197571 -0.485931 -0.793701 -0.815656 -0.790532 0.604451 -0.447598 -0.353466 -0.205182 -0.243580 -0.181681 0.211144 0.231670 0.216286 0.223214 0.225477 0.212306 0.218828 0.224314 0.202361 0.201811 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0.95399 0.96059 0.96342 0.97567 0.97799 0.99545 1.00260 1.00932 1.01998 1.03532 1.03746 1.04984 1.06364 1.06889 1.08537 1.09010 1.10269 1.11370 1.11696 1.13081 1.13948 1.14778 1.15869 1.16767 1.17578 1.19058 1.20207 1.20739 1.22221 1.22756 1.23584 1.25374 1.28356 1.29992 1.30968 1.32069 1.33409 1.34671 1.35448 1.42433 1.47074 1.50244 1.52229 1.59346 1.63535 1.79168 5.87234 5.88634 5.90138 5.90830 5.91358 5.93816 8.78938 8.87129 22.30020 22.45950 22.51131 22.55519 22.57112 22.59116 22.60391 22.63099 22.64355 22.64800 22.65241 22.66534 22.68515 22.68697 22.69907 22.70347 22.72139 22.73656 22.78162 31.57822 41.57069 217.68607 217.78349 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 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-0.00415 -0.02972 0.00097 -0.01174 -0.00169 0.08971 -0.00014 0.00558 -0.04204 0.02769 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74383 1.22402 0.97477 1.00986 1.08814 0.93082 1.79934 1.78661 1.80155 0.22756 0.22862 0.22788 0.87986 0.71691 0.90271 0.89496 0.66494 0.96353 0.74383 1.22402 0.97459 1.01038 1.08810 0.92764 1.79567 1.78937 1.80248 0.22787 0.22834 0.22787 0.83309 0.75312 0.91411 0.82769 0.70814 0.98042 1.13236 0.85940 0.94223 0.94005 1.27232 1.05894 1.10117 0.48927 0.33611 0.34319 1.15944 0.83077 0.82785 0.80661 0.94006 1.15312 0.90662 0.11041 0.33440 0.05999 1.17456 0.81382 0.73532 0.56096 0.84838 0.72651 0.89861 -0.03526 -0.07071 -0.00993 1.17437 0.81401 0.72738 0.56165 0.87613 0.90179 0.80737 -0.00947 0.12579 -0.01186 1.17426 0.81401 0.71795 0.68572 0.88025 0.90661 0.88940 0.14775 0.22275 0.18167 1.17424 0.81406 0.72060 0.66828 0.90176 0.89941 0.87967 0.12998 0.19290 0.13668 1.17443 0.81395 0.72414 0.50575 0.84888 0.84702 0.85268 -0.00133 -0.03161 -0.05717 1.17432 0.81413 0.72912 0.64806 0.84583 0.92758 0.85963 0.07971 0.19291 0.13013 1.17426 0.81415 0.72047 0.64923 0.87072 0.91025 0.88873 0.08154 0.16352 0.17231 1.17434 0.81411 0.72795 0.66752 0.84136 0.88396 0.90340 0.06213 0.20738 0.16356 1.17428 0.81400 0.71687 0.64453 0.87981 0.88365 0.87046 0.07894 0.09575 0.05301 1.17430 0.81415 0.72186 0.64707 0.89450 0.89365 0.86539 0.16224 0.16815 0.11939 1.17426 0.81426 0.72291 0.72029 0.91349 0.87352 0.91702 0.21783 0.16647 0.24246 1.17426 0.81423 0.72114 0.72381 0.90530 0.91299 0.88442 0.22608 0.24780 0.18181 1.17425 0.81424 0.72190 0.72517 0.88742 0.92765 0.89111 0.19584 0.25875 0.17241 1.17440 0.81387 0.75447 0.38874 0.88568 0.91753 0.77802 -0.28323 -0.17140 0.16643 1.17451 0.81377 0.74031 0.76655 0.91531 0.77335 0.83743 0.04407 0.04790 0.25093 1.17439 0.81394 0.75467 0.57158 0.95973 0.89704 0.75580 0.22278 -0.02494 0.23269 1.17434 0.81402 0.75046 0.52090 0.94439 0.88465 0.80060 0.18268 -0.05669 0.21701 1.17436 0.81406 0.75051 0.53103 0.88944 0.94975 0.78288 -0.04284 0.17512 0.22541 1.17451 0.81398 0.74952 0.66069 0.87837 0.81616 0.83788 -0.01853 -0.04425 0.23588 0.51136 0.28774 0.51267 0.25981 0.51408 0.28002 0.51342 0.25670 0.51381 0.28006 0.51698 0.27855 0.50935 0.27205 0.51307 0.26830 0.51362 0.28793 0.51105 0.29367 0.51553 0.25977 0.51225 0.25364 0.51348 0.28401 0.51422 0.24436 0.51053 0.27327 0.51320 0.26571 0.51257 0.26850 0.51136 0.27216 0.51313 0.26713 0.51040 0.26250 0.51122 0.28344 0.51372 0.26513 0.50843 0.24575 0.49031 0.17933 0.50372 0.18932 0.50757 0.21315 0.51157 0.23430 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl Cl O N 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 H H H H H H H H -0.065916 -0.056740 -0.475059 -0.129258 0.357740 0.032845 -0.620378 -0.517588 0.323262 -0.401425 -0.445175 -0.445692 -0.211294 -0.460701 -0.762503 -0.791843 -0.768750 0.575497 -0.364137 -0.357681 -0.232369 -0.249723 -0.104208 0.200902 0.227520 0.205894 0.229874 0.206130 0.204466 0.218600 0.218631 0.198449 0.195278 0.224698 0.234110 0.202513 0.241424 0.216204 0.221084 0.218935 0.216474 0.219743 0.227101 0.205347 0.221149 0.245823 0.330363 0.306966 0.279287 0.254129 0.00000 -1.39341065e+00 1.79756385e-01 3.71249405e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5417 0.4569 0.9436 3.6936 -166.6662 -155.5137 -152.0057 6.5752 -6.2529 2.6723 -8.6043 2.5482 6.0561 6.5752 -6.2529 2.6723 -216.3664 40.9822 -19.1416 -82.1276 17.1070 29.3763 -59.2944 14.0080 -4.2789 -11.4608 -12591.1415 -2726.6979 -989.3769 221.7808 -87.4360 103.2566 -4.1209 15.5399 -18.9842 -2677.0974 -2268.6581 -626.6352 15.3117 -34.0812 24.8353 0 -1788.9652937 4.612E-9 2.126E-5 -6.3970971,1.8945256,4.5025715,4.8885186,-4.6488653,1.9867861 C01 [X(C19H27Cl2N1O1)] -1.3934106 0.1797564 0.3712494 @ 0.000022330 0.000036985 0.000034566 0.000023569 -0.000037789 -0.000010923 -0.000021657 0.000007674 0.000055046 0.000004016 0.000011421 0.000015787 -0.000007135 -0.000013183 -0.000006721 -0.000015328 0.000027968 -0.000016365 -0.000039197 -0.000016654 0.000009349 -0.000016511 -0.000027566 -0.000012556 -0.000004963 0.000016092 -0.000001559 -0.000011349 0.000030425 -0.000012810 0.000007268 -0.000004966 0.000013940 -0.000001679 0.000028844 0.000014469 -0.000005909 -0.000022927 0.000009104 0.000001959 -0.000011988 0.000033837 0.000031691 0.000042433 -0.000033541 0.000040406 -0.000016824 -0.000022484 0.000015093 0.000030284 -0.000029570 0.000067948 -0.000003328 0.000020868 -0.000079027 -0.000052740 -0.000017825 -0.000033514 0.000033981 -0.000001004 0.000039490 -0.000003704 0.000012244 0.000029118 -0.000021368 0.000002740 -0.000054749 0.000056507 -0.000010872 0.000016118 -0.000028545 0.000018509 -0.000005048 -0.000016251 0.000001858 0.000011763 -0.000007897 -0.000009370 0.000013273 0.000013667 -0.000007430 0.000015956 0.000037026 -0.000019311 0.000002010 0.000022904 0.000004681 0.000016247 -0.000003129 0.000009487 -0.000005511 -0.000005961 0.000009706 -0.000000575 -0.000025265 0.000008511 0.000009519 -0.000009709 0.000022604 0.000003582 0.000017221 0.000014071 -0.000001304 0.000006338 0.000023475 0.000000135 -0.000008004 0.000018225 -0.000009179 -0.000010416 0.000013046 -0.000001044 -0.000013801 -0.000022825 -0.000004888 -0.000013600 -0.000019988 -0.000016614 -0.000003524 -0.000006997 -0.000007464 -0.000001528 0.000009283 -0.000024314 -0.000025544 -0.000020097 -0.000014863 -0.000008265 -0.000020214 0.000000169 0.000000415 -0.000023575 -0.000004148 0.000010662 -0.000010752 0.000005943 -0.000002949 -0.000007768 0.000000204 -0.000007524 -0.000009848 0.000013970 -0.000002679 -0.000010921 -0.000007553 -0.000010413 0.000007850 0.000001742 0.000007195 -0.000017931 329.1153999999998 AuxInfo=1/0/N:15,16,17,14,22,11,20,8,10,21,7,12,13,23,6,18,19,9,5,2,1,4,3/E:(1,2,3)/CRV:5.3,7.3,10.3,14.3,16.3,17.3/rA:50ClClONCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5s6;s5;s5;s4s8;s6;s4;s12;s11s13;s9;s9;s9;s13;s1s18;s18;s19;s20;s2s21s22;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s3;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000137367 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C19H27Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 329.1153999999998 0 1 AuxInfo=1/0/N:15,16,17,14,22,11,20,8,10,21,7,12,13,23,6,18,19,9,5,2,1,4,3/E:(1,2,3)/CRV:5.3,7.3,10.3,14.3,16.3,17.3/rA:50ClClONCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5s6;s5;s5;s4s8;s6;s4;s12;s11s13;s9;s9;s9;s13;s1s18;s18;s19;s20;s2s21s22;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s3;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2103.inp" -scrdir="/scratch/" chk=000137367-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 000137367 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 35 35 16 14 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 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000296 0.000051 0.046878 0.010860 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.546541e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2281.4232467321 300 684 300 95 95 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.1153999999998 AuxInfo=1/0/N:15,16,17,14,22,11,20,8,10,21,7,12,13,23,6,18,19,9,5,2,1,4,3/E:(1,2,3)/CRV:5.3,7.3,10.3,14.3,16.3,17.3/rA:50ClClONCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5s6;s5;s5;s4s8;s6;s4;s12;s11s13;s9;s9;s9;s13;s1s18;s18;s19;s20;s2s21s22;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s3;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.534957 0.000000 8.817540 10.462854 0.000000 5.658919 7.212765 3.537358 0.000000 8.416516 9.342239 1.493046 2.984204 0.000000 5.944923 7.856536 3.007426 1.493015 2.589936 0.000000 7.265661 8.376786 2.477685 2.484124 1.550444 1.544553 0.000000 8.144638 8.789613 2.389024 2.509153 1.546424 2.950081 2.515328 0.000000 9.772466 10.117087 2.509347 4.453032 1.590338 4.009905 2.619907 2.618650 0.000000 6.962154 8.273093 2.913756 1.488507 2.556814 2.456867 2.899654 1.538109 3.986265 0.000000 4.942393 7.123937 4.429581 2.488857 3.942197 1.543925 2.537913 4.368499 5.156106 3.820629 0.000000 4.595725 7.006657 4.655800 1.488780 4.385603 2.474891 3.828823 3.819435 5.906004 2.437393 2.912189 0.000000 3.155485 6.200833 5.733111 2.546948 5.367557 2.993126 4.409436 5.054127 6.813076 3.847653 2.558698 1.546978 0.000000 3.630868 6.926682 5.409714 2.949558 5.139899 2.551791 3.914896 5.288791 6.508183 4.330079 1.541111 2.529691 1.561174 0.000000 9.773254 9.310794 3.894030 4.808422 2.602889 4.502151 3.061690 3.227595 1.554369 4.591205 5.365240 6.294015 7.022477 6.787392 0.000000 10.397049 11.080322 2.928545 5.412613 2.582840 4.577444 3.163266 3.967034 1.557057 5.135318 5.521021 6.798412 7.544610 6.933623 2.520391 0.000000 10.890571 11.129134 3.013329 5.325090 2.572965 5.160259 3.968396 2.993909 1.553685 4.451716 6.472906 6.706941 7.828372 7.707007 2.529864 2.512063 0.000000 2.827638 4.673133 6.670084 3.239786 5.996677 3.844166 4.973377 5.567991 7.274507 4.556771 3.209894 2.590765 1.527828 2.559019 7.158286 8.117203 8.328812 0.000000 1.836754 4.091152 8.034384 4.646762 7.373982 5.137052 6.265639 6.982022 8.618219 5.960416 4.251970 3.865429 2.573327 3.364960 8.421792 9.399749 9.716118 1.417761 0.000000 4.123069 4.110919 6.497253 3.114586 5.560495 3.900406 4.661172 5.000241 6.654781 4.272232 3.537580 3.016722 2.584986 3.481723 6.305734 7.651290 7.658388 1.422796 2.408551 0.000000 2.764760 2.788210 9.057900 5.646325 8.232039 6.189210 7.127630 7.785439 9.337213 6.909110 5.288453 5.040616 3.889317 4.628637 8.923948 10.174060 10.435818 2.492419 1.408974 2.824686 0.000000 4.634916 2.801375 7.696000 4.438283 6.618113 5.183133 5.734186 6.028195 7.520408 5.482817 4.717110 4.403925 3.890207 4.711361 6.913911 8.548381 8.508632 2.482548 2.799182 1.411450 2.457264 0.000000 4.077649 1.824806 8.880112 5.530367 7.873774 6.178745 6.870353 7.344830 8.820289 6.677426 5.454887 5.227908 4.376086 5.158589 8.221521 9.762850 9.864643 2.848341 2.408659 2.425010 1.406951 1.406872 0.000000 6.293900 8.817923 2.675229 2.145770 2.857615 1.123167 2.181409 3.337044 4.330819 2.715773 2.177519 2.751717 3.377359 2.807330 5.137975 4.699837 5.343056 4.536213 5.769505 4.818608 6.947902 6.161849 7.086227 0.000000 7.187351 7.598558 3.433860 2.739954 2.180565 2.155509 1.105637 2.808971 2.841280 3.314066 2.719756 4.106319 4.520647 4.147159 2.675721 3.546579 4.235592 4.734688 5.976386 4.167457 6.650133 5.045988 6.222368 3.081554 0.000000 7.683628 9.024784 2.749272 3.432632 2.197963 2.165370 1.108536 3.487824 2.867556 3.900603 2.748843 4.630662 5.014056 4.191296 3.386609 2.820119 4.315892 5.641641 6.834208 5.460246 7.714058 6.499638 7.539906 2.487022 1.784644 0.000000 9.062859 9.694993 2.568236 3.444564 2.176427 3.924729 3.472615 1.103736 2.871186 2.158660 5.401973 4.593094 5.952746 6.253130 3.667679 4.220104 2.640337 6.522823 7.936038 5.959017 8.743881 6.955701 8.285214 4.109927 3.835507 4.329156 0.000000 8.163000 8.110050 3.365992 2.802715 2.178904 3.395986 2.831737 1.105305 2.823030 2.171948 4.590067 4.135055 5.225066 5.565463 2.859443 4.303500 3.251836 5.430401 6.804541 4.604410 7.428214 5.432839 6.808287 4.054800 2.676804 3.853520 1.789928 0.000000 7.023522 8.029160 3.910135 2.112619 3.508018 3.403603 3.897393 2.173103 4.784308 1.106843 4.599335 2.619932 4.077624 4.900979 5.226742 6.066066 5.047400 4.597645 5.946813 4.214431 6.801745 5.314662 6.504270 3.716128 4.124792 4.944274 2.508976 2.465710 0.000000 7.283655 9.195440 2.591337 2.154401 2.845350 2.743797 3.320799 2.171423 4.322413 1.116775 4.163102 2.723346 4.173973 4.525321 5.227771 5.272238 4.657624 5.168169 6.529055 5.130738 7.608482 6.419531 7.532059 2.522577 4.008906 4.134254 2.441434 3.084412 1.796639 0.000000 4.938697 6.253635 4.990054 2.767543 4.186089 2.173465 2.737856 4.510441 5.212777 4.137467 1.107597 3.324241 2.847959 2.183522 5.093887 5.688438 6.578893 2.934087 3.922938 2.932731 4.721841 3.914736 4.689959 3.092361 2.451635 3.051569 5.603829 4.461053 4.792540 4.724745 0.000000 5.565692 7.896928 4.574281 3.440581 4.229494 2.173024 2.768852 4.983948 5.275078 4.621920 1.107359 3.915746 3.520004 2.183328 5.550010 5.320076 6.677256 4.193897 5.078382 4.557260 6.080971 5.641309 6.299438 2.485640 3.063335 2.515402 5.977264 5.276263 5.510732 4.829837 1.782741 0.000000 5.001132 8.044415 4.506583 2.151998 4.604613 2.777359 4.193723 4.150236 6.188706 2.695380 3.349235 1.121637 2.164966 2.813813 6.819559 6.956551 6.897196 3.506217 4.638940 4.114471 5.915645 5.501126 6.247624 2.579195 4.718038 4.868778 4.769043 4.710381 2.976451 2.498137 4.033771 4.168900 0.000000 4.819906 6.763322 5.281875 2.109302 4.937138 3.413658 4.592390 4.043003 6.396334 2.627295 3.908572 1.106933 2.189412 3.498681 6.695593 7.459507 7.029274 2.769956 3.956598 2.986095 4.982976 4.230058 5.065357 3.746295 4.743929 5.506724 4.686326 4.219325 2.321540 3.029502 4.133150 4.957337 1.792515 0.000000 2.660973 6.605567 6.478743 3.449687 6.283736 3.912115 5.398941 5.917126 7.782361 4.575748 3.481470 2.143800 1.107317 2.164297 8.077735 8.486811 8.732369 2.133416 2.681378 3.396269 4.065971 4.572653 4.814791 4.066787 5.595166 5.956158 6.728687 6.163095 4.693705 4.725260 3.874276 4.314258 2.349949 2.547573 0.000000 4.110868 7.969519 5.286035 3.354478 5.327797 2.820965 4.245536 5.558583 6.759013 4.520868 2.176668 2.808292 2.177246 1.109273 7.265781 7.063611 7.883167 3.481194 4.219956 4.471902 5.558281 5.752535 6.185245 2.615255 4.725675 4.403690 6.419367 6.029045 5.155747 4.438636 3.095206 2.497061 2.632034 3.829400 2.385564 0.000000 3.082428 6.629153 6.405159 3.955028 6.070765 3.516972 4.727375 6.282578 7.345374 5.383261 2.195758 3.495245 2.201228 1.105058 7.494307 7.683011 8.625268 2.720873 3.069693 3.765719 4.242911 4.776294 4.949461 3.818808 4.819707 4.875918 7.282566 6.465962 5.910639 5.626344 2.521679 2.540434 3.822983 4.350597 2.563484 1.779822 0.000000 10.841697 10.097108 4.690822 5.903006 3.554766 5.587382 4.114799 4.160732 2.187571 5.600379 6.423022 7.388778 8.124290 7.868955 1.106054 2.792697 2.688841 8.219259 9.459315 7.312143 9.896172 7.820254 9.124530 6.176321 3.740563 4.302275 4.406980 3.772484 6.184157 6.197358 6.124456 6.536315 7.901101 7.758979 9.182364 8.339707 8.548602 0.000000 9.278360 8.811140 4.254843 4.774137 2.941151 4.263160 2.815620 3.751871 2.221244 4.895840 4.833639 6.219877 6.715313 6.320794 1.104968 2.735067 3.507813 6.772330 7.950262 5.963593 8.412232 6.521197 7.745036 4.994191 2.216568 2.950716 4.415211 3.374415 5.604641 5.566085 4.453526 4.910614 6.804666 6.727700 7.798835 6.870326 6.904549 1.781548 0.000000 9.455681 8.643888 4.230876 4.497079 2.826965 4.534953 3.313127 2.887724 2.219605 4.216281 5.426655 5.942317 6.728957 6.734387 1.105089 3.505332 2.860745 6.725655 7.991290 5.735524 8.412325 6.255200 7.612247 5.284415 2.765367 3.929996 3.335330 2.189352 4.649964 5.014263 5.055675 5.817983 6.574524 6.178287 7.779203 7.298569 7.461202 1.781837 1.789959 0.000000 10.753295 11.867012 2.650588 5.717697 2.896242 4.853335 3.646083 4.258288 2.218560 5.302757 5.900278 7.005853 7.837867 7.200290 3.499605 1.106368 2.717765 8.586833 9.889902 8.250286 10.772256 9.256452 10.458452 4.718015 4.276332 3.257265 4.339077 4.823453 6.262075 5.206628 6.251599 5.654136 6.988234 7.692665 8.695026 7.161970 8.005586 3.760282 3.802626 4.388535 0.000000 9.821746 10.647968 3.245758 5.267088 2.829273 4.210195 2.823899 4.325889 2.229422 5.295069 4.891118 6.599248 7.135857 6.347269 2.842981 1.105896 3.503468 7.686922 8.891945 7.308879 9.663842 8.197887 9.324351 4.377798 3.173732 2.159230 4.809955 4.623429 6.292599 5.466976 5.045419 4.531632 6.789208 7.368742 8.086453 6.503133 6.990755 3.262365 2.609211 3.839307 1.799426 0.000000 11.337848 11.663802 3.966408 6.387114 3.542919 5.601267 4.126462 4.792467 2.190735 6.081040 6.469657 7.808991 8.534630 7.926467 2.690283 1.105449 2.777314 9.007704 10.269722 8.441639 10.958319 9.228666 10.457031 5.788285 4.318950 3.772892 4.952687 4.974797 6.946266 6.278015 6.528220 6.238200 8.019464 8.427498 9.506901 8.107662 8.627746 2.505552 2.945027 3.745116 1.775847 1.778249 0.000000 11.861504 11.885804 3.932192 6.362185 3.532031 6.103480 4.795946 4.070978 2.193265 5.547604 7.332538 7.770221 8.838308 8.639761 2.839048 2.650576 1.106130 9.291346 10.658873 8.571928 11.327389 9.345255 10.702397 6.293015 4.979959 4.982049 3.719527 4.211670 6.132543 5.753691 7.387614 7.440695 7.973385 8.108387 9.767249 8.827619 9.514172 2.551982 3.795944 3.332512 2.873112 3.713552 2.460210 0.000000 10.834785 10.730579 3.574820 5.253006 2.935251 5.389661 4.325180 2.780162 2.216676 4.258609 6.724811 6.598991 7.790414 7.880980 2.721704 3.489004 1.104643 8.170315 9.557337 7.383227 10.198999 8.148678 9.538025 5.688687 4.432727 4.895299 2.267036 2.802004 4.629040 4.612929 6.736094 7.091496 6.880571 6.751506 8.688588 8.139006 8.815162 2.897391 3.793700 2.611915 3.792318 4.388654 3.727246 1.781714 0.000000 11.005036 11.715668 2.586082 5.400702 2.727346 5.217993 4.224272 3.133227 2.200035 4.384386 6.630528 6.667945 7.880197 7.751126 3.496743 2.847824 1.104486 8.560582 9.966928 8.037881 10.802199 9.012357 10.344444 5.172920 4.734625 4.529241 2.570741 3.706000 5.010138 4.323385 6.909600 6.812869 6.679469 7.011587 8.694887 7.776414 8.728068 3.749707 4.377700 3.822366 2.612927 3.839033 3.283855 1.793226 1.792675 0.000000 9.022507 10.867320 0.990956 4.088685 2.033884 3.211420 2.595234 3.259191 2.746769 3.738883 4.427270 5.162451 6.052416 5.473668 4.135290 2.611927 3.451728 7.033750 8.342291 6.951059 9.390173 8.151525 9.277220 2.759285 3.614087 2.443289 3.523639 4.143628 4.789873 3.393555 5.054006 4.327298 4.964993 5.921377 6.790323 5.274226 6.390126 4.867636 4.327883 4.680914 2.172538 2.737468 3.676326 4.189748 4.212651 3.049607 0.000000 4.981080 4.986569 5.557633 2.303532 4.561456 3.225480 3.822238 3.928055 5.642895 3.322780 3.263822 2.641079 2.755051 3.554626 5.342849 6.725203 6.586198 2.154999 3.395638 1.096912 3.921384 2.185523 3.427729 4.195633 3.339771 4.734157 4.886351 3.508312 3.313078 4.273548 2.732002 4.308959 3.752152 2.644165 3.709979 4.454961 4.099916 6.362676 5.112968 4.743891 7.317728 6.482414 7.514280 7.512029 6.291389 6.970830 6.077602 0.000000 2.872629 2.928713 10.083573 6.686038 9.288311 7.174698 8.142840 8.868168 10.394684 7.961096 6.179537 5.995127 4.756268 5.407996 9.968069 11.187977 11.515932 3.476586 2.183003 3.917078 1.092423 3.450415 2.184717 7.885492 7.673898 8.674284 9.825769 8.520489 7.844199 8.620688 5.644072 6.890948 6.796148 5.934361 4.762137 6.269966 4.869097 10.929284 9.417353 9.472288 11.783204 10.635547 11.968687 12.401639 11.289378 11.877835 10.383344 5.013718 0.000000 5.728392 2.935707 7.838407 4.820394 6.629739 5.597218 5.888035 5.981355 7.343160 5.675401 5.305907 5.040888 4.767481 5.542130 6.561172 8.449487 8.251833 3.471164 3.892819 2.183394 3.445726 1.093639 2.176563 6.639246 5.072547 6.691958 6.853371 5.219149 5.454165 6.704079 4.423529 6.201127 6.161038 4.800421 5.526198 6.583056 5.684142 7.373858 6.222805 5.808974 9.232398 8.176564 9.029239 9.020109 7.806974 8.856755 8.337259 2.530920 4.352215 0.000000 C19H27Cl2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.1153999999998 AuxInfo=1/0/N:15,16,17,14,22,11,20,8,10,21,7,12,13,23,6,18,19,9,5,2,1,4,3/E:(1,2,3)/CRV:5.3,7.3,10.3,14.3,16.3,17.3/rA:50ClClONCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5s6;s5;s5;s4s8;s6;s4;s12;s11s13;s9;s9;s9;s13;s1s18;s18;s19;s20;s2s21s22;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s3;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3844304 0.1000287 0.0871001 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= 98465 LenC2= 16965 LenP2D= 52296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.67D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 284 284 285 285 285 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1788.46499023063 -1788.47916615020 -0.014175919573 -1788.85289170484 -0.373725554634 -1788.92215498372 -0.069263278881 -1788.95994425066 -0.037789266943 -1788.96425660953 -0.004312358874 -1788.96471557308 -0.000458963545 -1788.96475236212 -0.000036789037 -1788.96475962311 -0.000007260990 -1788.96519388047 -0.000434257360 -1788.96520459943 -0.000010718960 -1788.96520332653 0.000001272901 -1788.96520489822 -0.000001571697 -1788.96520492681 -0.000000028586 -1788.96520492842 -0.000000001606 -1788.96520492846 -0.000000000049 -1788.96520492849 -0.000000000028 -1788.96520492843 0.000000000065 -1788.96520493 18 1.781794897078e+03 -8.768806762591e+03 2.916623413852e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292750 IEndB= 292750 NGot= 402653184 MDV= 402467375 LenX= 402467375 LenY= 402376934 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652380 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= 740000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 3.64D+02 8.44D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 7.46D+01 1.69D+00. 150 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 4.97D-01 8.25D-02. 150 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 3.11D-04 2.21D-03. 81 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 4.80D-08 1.98D-05. 4 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 6.59D-12 2.14D-07. 2 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 3.12D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 687 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.047 7.082 242.427 -8.014 4.792 167.480 417.578 18.124 457.567 -26.432 12.296 282.679 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10297S 2017-07-12T01:39:36.000+02:00 -100.70739 -100.70439 -18.75553 -13.99124 -9.97340 -9.97231 -9.95727 -9.93085 -9.92906 -9.92586 -9.92237 -9.92157 -9.91806 -9.91543 -9.91395 -9.91328 -9.89816 -9.89550 -9.89315 -9.89094 -9.88899 -9.88600 -9.87748 -9.18639 -9.18339 -7.01195 -7.00917 -6.99858 -6.99817 -6.99540 -6.99509 -0.92427 -0.84818 -0.82382 -0.79025 -0.75570 -0.74718 -0.73319 -0.71358 -0.69286 -0.68098 -0.66321 -0.64449 -0.62027 -0.61564 -0.58455 -0.56873 -0.56402 -0.55491 -0.53949 -0.50928 -0.49762 -0.48583 -0.45466 -0.44779 -0.43685 -0.43166 -0.42403 -0.41547 -0.41016 -0.40035 -0.39809 -0.39141 -0.39049 -0.38654 -0.38183 -0.37457 -0.36460 -0.35708 -0.35537 -0.34695 -0.34079 -0.33796 -0.33186 -0.32756 -0.32495 -0.31760 -0.31403 -0.31009 -0.30819 -0.30594 -0.29823 -0.29132 -0.28884 -0.28437 -0.27852 -0.27469 -0.27197 -0.26840 -0.26238 -0.25599 -0.23223 -0.21849 -0.21733 -0.17018 -0.05301 -0.04914 -0.03603 0.00384 0.03464 0.07019 0.07646 0.08274 0.09131 0.09369 0.09603 0.10168 0.10373 0.10618 0.11067 0.11657 0.12110 0.12264 0.12587 0.13195 0.13429 0.14000 0.14847 0.15003 0.15339 0.15715 0.16117 0.16220 0.16618 0.17311 0.17671 0.18087 0.18393 0.18753 0.18767 0.18892 0.19473 0.19716 0.19829 0.20122 0.21210 0.21719 0.22514 0.22950 0.23119 0.23875 0.24103 0.25270 0.25721 0.26365 0.26670 0.27238 0.27703 0.27941 0.29519 0.29722 0.29819 0.30925 0.31365 0.31443 0.32402 0.33190 0.33644 0.33927 0.34737 0.35185 0.36140 0.36278 0.36768 0.37000 0.38182 0.38490 0.38779 0.39295 0.39657 0.39913 0.40136 0.40755 0.41166 0.42051 0.42176 0.42869 0.43777 0.44658 0.45568 0.45740 0.47538 0.47925 0.49069 0.49429 0.49982 0.50736 0.51674 0.52141 0.52574 0.54850 0.54885 0.56128 0.56481 0.56936 0.59711 0.60109 0.60225 0.61546 0.62589 0.63984 0.64222 0.67002 0.68380 0.68801 0.70198 0.71033 0.71645 0.73739 0.75740 0.77138 0.78503 0.80217 0.83590 0.84702 0.85305 0.85669 0.86712 0.88615 0.88890 0.91069 0.92131 0.93916 0.95400 0.96059 0.96342 0.97568 0.97799 0.99545 1.00260 1.00933 1.01999 1.03533 1.03747 1.04984 1.06364 1.06889 1.08537 1.09012 1.10270 1.11370 1.11697 1.13081 1.13949 1.14778 1.15869 1.16767 1.17578 1.19058 1.20207 1.20739 1.22221 1.22755 1.23584 1.25375 1.28356 1.29992 1.30969 1.32070 1.33410 1.34671 1.35448 1.42432 1.47074 1.50244 1.52229 1.59347 1.63535 1.79168 5.87235 5.88632 5.90139 5.90830 5.91357 5.93815 8.78939 8.87128 22.30020 22.45950 22.51131 22.55520 22.57112 22.59116 22.60391 22.63100 22.64356 22.64800 22.65241 22.66533 22.68515 22.68698 22.69907 22.70348 22.72139 22.73657 22.78161 31.57823 41.57069 217.68607 217.78349 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl Cl O N 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 H H H H H H H H -0.065914 -0.056750 -0.475085 -0.129231 0.357689 0.033170 -0.620318 -0.517649 0.323634 -0.401503 -0.445296 -0.445658 -0.211205 -0.460717 -0.762692 -0.791934 -0.768774 0.575314 -0.364109 -0.357571 -0.232371 -0.249751 -0.104175 0.200785 0.227471 0.205860 0.229893 0.206140 0.204482 0.218567 0.218625 0.198453 0.195249 0.224680 0.234102 0.202509 0.241428 0.216231 0.221096 0.218951 0.216470 0.219737 0.227108 0.205350 0.221150 0.245820 0.330357 0.306953 0.279286 0.254139 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 Cl Cl O N C C C C C C C C C C C C C C C C C C C -0.065914 -0.056750 -0.144729 -0.129231 0.357689 0.233956 -0.186987 -0.081616 0.323634 0.021546 -0.028218 -0.025728 0.022898 -0.016780 -0.106413 -0.128619 -0.096454 0.575314 -0.364109 -0.050617 0.046915 0.004388 -0.104175 0.00000 -1.39560079e+00 -1.67158529e-01 -3.68406792e-01 2.81047358e+02 7.08236840e+00 2.42427100e+02 -8.01354994e+00 4.79236607e+00 1.67480060e+02 -15.2291 -0.0023 -0.0014 -0.0013 3.8787 7.1859 26.2498 32.4893 37.8619 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.6211 31.9775 37.7544 66.1438 77.4973 107.1952 136.4217 141.7889 166.9000 172.1917 182.3274 202.9746 207.4356 241.4579 251.0385 267.9081 273.8381 279.6192 295.6792 301.1984 315.9922 327.3831 331.2198 355.4193 360.5683 367.5858 379.3838 388.9918 401.1561 414.9218 435.2233 467.8237 473.7609 478.2335 487.3757 508.0908 528.4917 563.6181 579.0354 594.6917 664.9543 706.2564 714.4711 726.2450 741.6651 784.4314 802.2649 826.9052 844.0442 861.5030 868.6661 877.5089 903.4127 920.4122 925.3888 926.9414 938.4246 945.6140 974.8320 998.3582 1003.7797 1008.9877 1011.6150 1022.2769 1026.4586 1048.4897 1056.1989 1080.6175 1088.5464 1096.1293 1112.1682 1115.7359 1123.2431 1131.8896 1148.8677 1174.4840 1187.9712 1199.2937 1210.0001 1224.9818 1226.0147 1235.5073 1249.1956 1259.4797 1274.0561 1279.5648 1287.5134 1293.1429 1310.2645 1330.0873 1333.5061 1344.2956 1349.2174 1350.4539 1356.2809 1364.1414 1373.1188 1376.1320 1377.8339 1379.9653 1398.7202 1401.8705 1436.7642 1443.9934 1453.7802 1458.2030 1459.8879 1465.6200 1466.1305 1472.0508 1474.4762 1478.7345 1489.6268 1493.9876 1500.9607 1561.1694 1590.1198 2825.2899 2839.8139 2897.1308 2969.6312 2973.9295 2975.4062 2979.4191 2981.0015 2984.9492 3004.4252 3004.8234 3016.0997 3022.3256 3038.1180 3048.1283 3052.0539 3062.7486 3065.1230 3065.7436 3072.2447 3076.0026 3078.7699 3086.8588 3106.4105 3168.6414 3182.8374 3556.6673 5.0212 4.4058 4.9558 3.6513 4.5103 4.0801 6.4817 4.1461 5.8552 5.7549 3.2656 4.6760 1.0876 2.1228 1.3779 3.6573 1.8314 2.7828 2.2425 1.4103 1.9566 2.1669 2.0602 3.3343 2.3817 3.8161 1.8380 3.1988 3.1498 4.4016 3.5815 2.6096 2.7603 4.0646 2.5806 3.3958 2.8652 3.7869 2.6858 4.1410 6.2094 3.9278 3.5434 3.2489 4.1957 4.1335 2.7493 1.8619 1.4282 1.3990 2.5387 1.9582 2.8539 1.8303 1.6570 1.6988 1.7785 1.6592 2.1486 1.6313 1.5024 1.6737 2.4555 2.2397 1.6274 1.9407 2.3324 2.2505 1.4546 1.8767 2.5152 2.3640 2.4672 1.7012 2.2682 1.7333 1.4880 1.3934 1.8946 2.8303 2.0192 2.4315 1.2897 1.4528 1.3782 1.3073 1.4106 1.4604 1.4755 1.7574 1.5630 1.4324 1.4971 1.3727 1.6564 1.7284 1.3066 2.8358 1.3985 1.7093 1.3981 1.2062 1.0896 1.0930 2.3332 1.0799 1.0873 1.0864 1.0889 1.0529 1.0509 1.1140 1.0514 1.0545 1.0563 8.0107 7.1328 1.0795 1.0717 1.0683 1.0364 1.0639 1.0358 1.0487 1.0472 1.0594 1.0720 1.0806 1.0865 1.0827 1.0997 1.0986 1.1004 1.0993 1.0989 1.0993 1.0981 1.0988 1.1004 1.0998 1.0928 1.0939 1.0934 1.0654 0.0019 0.0027 0.0042 0.0094 0.0160 0.0276 0.0711 0.0491 0.0961 0.1005 0.0640 0.1135 0.0276 0.0729 0.0512 0.1547 0.0809 0.1282 0.1155 0.0754 0.1151 0.1368 0.1332 0.2482 0.1824 0.3038 0.1559 0.2852 0.2986 0.4465 0.3997 0.3365 0.3650 0.5477 0.3612 0.5165 0.4715 0.7088 0.5306 0.8629 1.6176 1.1543 1.0657 1.0096 1.3598 1.4986 1.0426 0.7501 0.5995 0.6117 1.1287 0.8884 1.3723 0.9135 0.8360 0.8600 0.9228 0.8741 1.2030 0.9580 0.8919 1.0039 1.4806 1.3790 1.0103 1.2570 1.5330 1.5484 1.0155 1.3285 1.8330 1.7339 1.8340 1.2841 1.7639 1.4087 1.2373 1.1808 1.6343 2.5024 1.7882 2.1868 1.1857 1.3578 1.3181 1.2611 1.3777 1.4389 1.4925 1.8318 1.6376 1.5251 1.6057 1.4749 1.7952 1.8950 1.4514 3.1641 1.5642 1.9179 1.6115 1.3966 1.3252 1.3428 2.9054 1.3529 1.3654 1.3750 1.3790 1.3443 1.3461 1.4352 1.3745 1.3867 1.4021 11.5032 10.6259 5.0769 5.0922 5.2832 5.3851 5.5438 5.4031 5.4851 5.4828 5.5614 5.7013 5.7487 5.8232 5.8268 5.9805 6.0138 6.0392 6.0758 6.0829 6.0877 6.1067 6.1253 6.1453 6.1744 6.2132 6.4713 6.5263 7.9407 0.3494 0.1252 0.5452 0.1454 1.8312 0.2152 0.4895 0.0926 0.0138 0.1491 0.2429 2.5898 4.5836 0.5306 0.2433 8.5774 4.7017 1.0233 9.0087 60.7437 1.5665 2.6801 37.2160 3.8285 11.5435 28.2090 31.8425 6.1458 0.8654 0.9637 6.1198 1.0066 3.7113 5.1270 1.3679 9.6134 5.2599 11.1457 3.5341 19.0224 7.1234 2.3440 1.6822 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