Gaussian 09 GINC-KIMIK2064 CBGUSER 000298405 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.24819999999977 0 1 AuxInfo=1/0/N:24,25,21,18,19,14,15,16,17,22,23,9,5,10,6,4,7,11,8,13,20,12,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.3,25.1/rA:51O1NNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s2;s5;s6s8;s7;s8;s1s10;s12;s11;s11;s13;s13;s14;s15;s3;s18s19;s16s20;s17s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;s14;s15;s16;s17;s18;s19;s22;s23;s21;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22162.inp" -scrdir="/scratch/" chk=000298405.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000298405 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R53 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 24 24 25 25 25 12 4 6 7 20 24 25 5 26 27 8 28 29 9 30 31 10 32 33 9 11 34 12 35 36 14 15 13 16 17 18 37 19 38 22 39 23 40 21 41 21 42 22 23 45 43 44 46 47 48 49 50 51 1.218 1.4991 1.5023 1.499 1.4117 1.4866 1.4866 1.5382 1.1116 1.1111 1.5034 1.1119 1.1069 1.5014 1.1156 1.1165 1.5376 1.1115 1.1144 1.3402 1.4804 1.0888 1.5138 1.1074 1.1122 1.4038 1.4039 1.4831 1.404 1.4091 1.3973 1.0885 1.3971 1.0885 1.3888 1.0918 1.3873 1.0963 1.3985 1.0886 1.3988 1.0886 1.4198 1.419 1.0878 1.0869 1.087 1.1028 1.1019 1.1051 1.1026 1.1053 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 20 20 24 2 2 2 5 5 26 4 4 4 8 8 28 2 2 2 9 9 30 2 2 2 10 10 32 5 5 9 6 6 8 7 7 7 12 12 35 8 8 14 1 1 10 12 12 16 11 11 18 11 11 19 13 13 22 13 13 23 14 14 21 15 15 21 3 3 22 18 18 19 16 16 20 17 17 20 3 3 3 46 46 47 3 3 3 49 49 50 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 6 7 7 24 25 25 5 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 9 11 11 8 34 34 12 35 36 35 36 36 14 15 15 10 13 13 16 17 17 18 37 37 19 38 38 22 39 39 23 40 40 21 41 41 21 42 42 22 23 23 19 45 45 20 43 43 20 44 44 46 47 48 47 48 48 49 50 51 50 51 51 111.6928 110.7681 110.8208 117.9923 117.9585 112.4308 109.0166 108.0986 112.9606 109.5409 109.8847 107.2726 111.0054 109.6228 109.8487 108.7242 111.1061 106.4135 113.6727 112.6188 105.9407 108.5616 108.886 106.8636 108.7553 113.8004 109.6371 110.0018 108.7213 105.7993 121.2717 116.4336 122.2913 123.4325 114.5611 122.0058 111.4159 110.533 108.9872 110.0022 110.2568 105.4751 120.0867 120.2145 119.6986 121.1283 121.1581 117.712 123.614 117.8986 118.4865 120.0207 119.8095 120.1695 120.0004 119.8658 120.1324 121.1122 120.168 118.7186 121.3242 118.5373 120.138 120.1915 119.8454 119.963 120.2146 119.8424 119.943 120.5653 120.6737 118.5088 119.8739 120.0708 120.0553 120.4029 119.2689 120.3239 120.1597 119.2951 120.5417 109.6175 113.3304 109.8237 108.5191 106.826 108.5071 109.6531 109.7719 113.3503 106.8222 108.5418 108.4834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 24 24 25 25 20 20 20 25 25 25 20 20 20 24 24 24 2 2 2 26 26 26 27 27 27 4 4 28 28 29 29 2 2 30 30 31 31 2 2 2 32 32 32 33 33 33 5 5 11 11 5 5 9 9 7 7 35 35 36 36 8 8 15 15 8 8 14 14 1 1 10 10 12 12 17 17 12 12 16 16 11 11 37 37 11 11 38 38 13 13 39 39 13 13 40 40 14 14 41 41 15 15 42 42 3 3 23 23 3 3 22 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 20 20 20 20 24 24 24 24 24 24 25 25 25 25 25 25 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 5 26 27 5 26 27 9 30 31 9 30 31 10 32 33 10 32 33 22 23 22 23 46 47 48 46 47 48 49 50 51 49 50 51 8 28 29 8 28 29 8 28 29 9 11 9 11 9 11 8 34 8 34 8 34 12 35 36 12 35 36 12 35 36 6 34 6 34 14 15 14 15 1 13 1 13 1 13 18 37 18 37 19 38 19 38 16 17 16 17 22 39 22 39 23 40 23 40 21 41 21 41 21 42 21 42 20 43 20 43 20 44 20 44 19 45 19 45 18 45 18 45 16 43 16 43 17 44 17 44 -62.0415 178.9563 60.4201 173.9042 54.9019 -63.6342 38.8929 -85.1068 158.4162 162.9177 38.918 -77.559 -155.3737 81.631 -36.6195 80.0747 -42.9206 -161.1711 23.1627 -162.6932 163.6379 -22.218 -170.4119 68.1924 -53.3373 47.0437 -74.352 164.1183 170.7298 53.6692 -67.806 -46.7121 -163.7727 74.7521 53.1969 -66.933 176.4746 171.2956 51.1657 -65.4266 -71.0968 168.7733 52.1809 -23.4454 157.2069 97.2172 -82.1306 -145.9977 34.6545 -7.7695 171.9397 118.4007 -61.8901 -125.6038 54.1054 170.6921 -66.6752 48.8042 -64.0584 58.5744 174.0537 51.3641 173.9969 -70.5237 0.4283 -179.2598 179.7374 0.0493 -117.5439 62.2805 63.1156 -117.06 0.0718 179.6241 -122.8652 56.6871 121.2216 -59.2261 179.7294 -0.0736 -0.0959 -179.899 -179.8814 0.5429 -0.0563 -179.632 -174.2815 5.3533 6.1663 -174.1989 179.6365 0.0566 0.0037 -179.5762 -179.7841 -0.0317 -0.1301 179.6223 0.1383 -179.8802 179.9406 -0.0779 0.1669 -179.803 179.7415 -0.2284 0.5245 179.7775 -179.8897 -0.6367 -0.2729 -179.5947 179.9786 0.6568 -0.028 179.9453 179.9905 -0.0361 -0.1249 179.9017 179.8449 -0.1284 173.3591 -5.886 -0.9097 179.8451 -173.4787 5.8345 0.7837 -179.9031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 286 306 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 51 51 51 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= 20503 NPrTT= 103888 LenC2= 14737 LenP2D= 45135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.31D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00275 0.00396 0.00495 0.00550 0.00577 0.00602 0.00668 0.00751 0.00985 0.01305 0.01377 0.01541 0.01642 0.01718 0.01758 0.01820 0.01859 0.01963 0.02003 0.02020 0.02058 0.02076 0.02083 0.02098 0.02103 0.02108 0.02112 0.02116 0.02118 0.02144 0.02150 0.02157 0.03389 0.03420 0.04216 0.04309 0.04390 0.04575 0.05349 0.05412 0.05465 0.06018 0.06550 0.06982 0.06998 0.07130 0.07268 0.08510 0.08947 0.09149 0.09200 0.09398 0.10137 0.10408 0.12045 0.12769 0.12983 0.15271 0.15807 0.15958 0.15982 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16017 0.16035 0.16054 0.16100 0.16159 0.16467 0.17820 0.20227 0.21960 0.21994 0.22005 0.22230 0.22705 0.22975 0.23124 0.23354 0.23954 0.24613 0.24981 0.25000 0.25059 0.25077 0.26466 0.27892 0.28648 0.28922 0.29849 0.30707 0.31230 0.31769 0.31931 0.31994 0.32135 0.32190 0.32344 0.32408 0.32450 0.32469 0.32498 0.32593 0.32889 0.32938 0.32999 0.33029 0.33230 0.33381 0.33392 0.33471 0.33497 0.33789 0.34097 0.34389 0.34611 0.34627 0.34950 0.34974 0.34975 0.35040 0.35065 0.35266 0.35442 0.35866 0.36770 0.40362 0.41247 0.41668 0.41826 0.43544 0.44192 0.45446 0.45728 0.45777 0.45943 0.46443 0.47056 0.49366 0.55909 0.84435 RFO step: Lambda=-1.79238392D-07. 1 2 3 0.00208761 0.00000253 0.00000000 0.00000386 0.00000364 0.00000364 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 R53 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 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0.00000 -0.00004 -0.00004 -0.00008 0.00007 0.00061 0.00003 0.00056 -0.00018 -0.00066 -0.00018 -0.00067 -0.00001 -0.00008 -0.00007 -0.00014 0.00006 0.00013 0.00010 0.00017 -0.00063 -0.00117 -0.00068 -0.00122 0.00069 0.00118 0.00073 0.00123 2.40603 2.80103 2.79643 2.80219 2.63347 2.77745 2.77873 2.91008 2.08896 2.11867 2.88316 2.09460 2.09347 2.85666 2.12991 2.09497 2.90786 2.11463 2.08648 2.58007 2.81833 2.07458 2.90146 2.09406 2.09538 2.69388 2.69118 2.81264 2.68940 2.69160 2.66334 2.07080 2.66836 2.06964 2.65081 2.07022 2.64394 2.07034 2.67531 2.07147 2.67015 2.07133 2.71084 2.71444 2.07053 2.06613 2.06623 2.08069 2.09492 2.09511 2.08069 2.09461 2.09463 1.94050 1.96812 1.96785 2.09740 2.09816 2.08763 1.92708 1.88792 1.95068 1.91903 1.90570 1.87254 1.94509 1.90073 1.90616 1.91917 1.92147 1.86952 1.97979 1.94053 1.90265 1.89409 1.89565 1.84589 1.95402 1.95688 1.89159 1.90963 1.89198 1.85596 2.07432 2.07006 2.13873 2.17159 2.00889 2.10217 1.96642 1.94052 1.89393 1.89329 1.91214 1.85412 2.12967 2.10201 2.05149 2.10161 2.11308 2.06849 2.15283 2.07935 2.05099 2.11642 2.08671 2.07971 2.11692 2.08871 2.07742 2.12245 2.09553 2.06519 2.12474 2.05341 2.10504 2.10132 2.08851 2.09327 2.10038 2.08842 2.09439 2.11569 2.11519 2.05230 2.07969 2.10122 2.10224 2.10825 2.07618 2.09876 2.10764 2.07714 2.09840 1.91026 1.94917 1.95074 1.88307 1.88309 1.88510 1.90909 1.95000 1.94984 1.88372 1.88379 1.88504 -1.11210 3.07049 1.01286 2.94122 0.84062 -1.21701 0.72463 -1.41580 2.83912 2.95465 0.81422 -1.21405 -2.88548 1.24366 -0.79957 1.18229 -0.97175 -3.01499 0.00331 -3.13685 -3.14051 0.00251 3.13362 1.04959 -1.06453 -0.00576 -2.08979 2.07928 -3.14019 1.05839 -1.05561 -0.00081 -2.08542 2.08377 0.90402 -1.21620 3.03079 2.98586 0.86564 -1.17056 -1.24730 2.91567 0.87947 -0.34720 2.80771 1.76226 -1.36602 -2.46508 0.68983 -0.16475 2.94136 2.00114 -1.17593 -2.28317 0.82295 2.96659 -1.18695 0.84608 -1.13616 0.99349 3.02652 0.88091 3.01056 -1.23960 -0.01827 -3.12260 3.10945 0.00512 -2.75075 0.38494 0.40469 -2.74281 -0.00888 3.13557 -2.16498 0.97946 2.10126 -1.03749 -3.12875 0.04144 0.01859 -3.09441 3.12867 0.00509 -0.01857 3.14104 -3.10605 0.02953 0.03267 -3.11493 3.13404 -0.00164 -0.00163 -3.13731 -3.13650 0.00410 -0.00057 3.14002 -0.00719 -3.13480 3.10592 -0.02169 0.00715 -3.13327 3.13084 -0.00957 0.00145 -3.13822 3.13723 -0.00244 0.00294 -3.14027 -3.13762 0.00235 -0.00485 -3.13665 3.12272 -0.00908 0.00487 3.13667 -3.13790 -0.00610 -3.13933 0.00031 0.00089 3.14053 3.13717 -0.00278 -0.00305 3.14019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000017 0.009637 0.002088 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.711314e-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 R53 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 24 24 25 25 25 12 4 6 7 20 24 25 5 26 27 8 28 29 9 30 31 10 32 33 9 11 34 12 35 36 14 15 13 16 17 18 37 19 38 22 39 23 40 21 41 21 42 22 23 45 43 44 46 47 48 49 50 51 1.2732 1.4823 1.4799 1.483 1.3936 1.4697 1.4704 1.5399 1.1054 1.1211 1.5257 1.1084 1.1078 1.5117 1.1271 1.1086 1.5387 1.119 1.1041 1.3653 1.4915 1.0978 1.5354 1.1081 1.1088 1.4256 1.4241 1.4885 1.4232 1.4243 1.4094 1.0958 1.4121 1.0952 1.4028 1.0955 1.3991 1.0956 1.4157 1.0962 1.4129 1.0961 1.4345 1.4364 1.0957 1.0933 1.0934 1.1011 1.1086 1.1087 1.1011 1.1084 1.1084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 4 4 6 20 20 24 2 2 2 5 5 26 4 4 4 8 8 28 2 2 2 9 9 30 2 2 2 10 10 32 5 5 9 6 6 8 7 7 7 12 12 35 8 8 14 1 1 10 12 12 16 11 11 18 11 11 19 13 13 22 13 13 23 14 14 21 15 15 21 3 3 22 18 18 19 16 16 20 17 17 20 3 3 3 46 46 47 3 3 3 49 49 50 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 6 7 7 24 25 25 5 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 9 11 11 8 34 34 12 35 36 35 36 36 14 15 15 10 13 13 16 17 17 18 37 37 19 38 38 22 39 39 23 40 40 21 41 41 21 42 42 22 23 23 19 45 45 20 43 43 20 44 44 46 47 48 47 48 48 49 50 51 50 51 51 111.1604 112.7452 112.7517 120.1879 120.2082 119.6038 110.4108 108.1719 111.7594 109.9541 109.1928 107.2902 111.4506 108.9115 109.2059 109.9681 110.081 107.1154 113.4278 111.1806 109.0121 108.5373 108.6027 105.7694 111.9582 112.1184 108.3688 109.4223 108.3994 106.346 118.8406 118.5974 122.5572 124.4294 115.0899 120.4487 112.6648 111.1877 108.5154 108.474 109.5552 106.2375 122.0405 120.4269 117.5318 120.4179 121.0709 118.511 123.3501 119.1347 117.5144 121.2648 119.5701 119.1453 121.2977 119.674 119.0205 121.6048 120.0687 118.3257 121.7386 117.6521 120.6093 120.3999 119.6609 119.9344 120.3422 119.6545 120.0033 121.2334 121.1792 117.5874 119.1544 120.3905 120.4526 120.7953 118.9487 120.2559 120.7591 119.0121 120.2288 109.4527 111.6803 111.7828 107.884 107.8833 108.0068 109.389 111.7365 111.7119 107.9286 107.9286 107.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 24 24 25 25 20 20 20 25 25 25 20 20 20 24 24 24 2 2 2 26 26 26 27 27 27 4 4 28 28 29 29 2 2 30 30 31 31 2 2 2 32 32 32 33 33 33 5 5 11 11 5 5 9 9 7 7 35 35 36 36 8 8 15 15 8 8 14 14 1 1 10 10 12 12 17 17 12 12 16 16 11 11 37 37 11 11 38 38 13 13 39 39 13 13 40 40 14 14 41 41 15 15 42 42 3 3 23 23 3 3 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 20 20 20 20 24 24 24 24 24 24 25 25 25 25 25 25 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 5 26 27 5 26 27 9 30 31 9 30 31 10 32 33 10 32 33 22 23 22 23 46 47 48 46 47 48 49 50 51 49 50 51 8 28 29 8 28 29 8 28 29 9 11 9 11 9 11 8 34 8 34 8 34 12 35 36 12 35 36 12 35 36 6 34 6 34 14 15 14 15 1 13 1 13 1 13 18 37 18 37 19 38 19 38 16 17 16 17 22 39 22 39 23 40 23 40 21 41 21 41 21 42 21 42 20 43 20 43 20 44 20 44 19 45 19 45 18 45 18 45 16 43 16 43 17 44 17 -63.7519 175.8912 57.9978 168.5177 48.1608 -69.7326 41.5535 -81.0955 162.6867 169.2804 46.6314 -69.5864 -165.34 71.2323 -45.8366 67.7714 -55.6563 -172.7252 0.1994 -179.7217 -179.9538 0.125 179.4971 60.0984 -61.0403 -0.3505 -119.7493 119.112 -179.8289 60.7231 -60.3964 0.0188 -119.4293 119.4513 51.7953 -69.7021 173.633 171.0777 49.5802 -67.0846 -71.4588 167.0437 50.3789 -19.8486 160.9328 101.0328 -78.1857 -141.1783 39.6032 -9.44 168.504 114.6585 -67.3975 -130.8031 47.141 169.9473 -68.0367 48.4556 -65.1191 56.897 173.3893 50.4619 172.4779 -71.0298 -1.0914 -178.9315 178.0945 0.2544 -157.8043 21.8597 23.0078 -157.3282 -0.4882 179.6523 -124.0244 56.1161 120.411 -59.4486 -179.2713 2.3615 1.0554 -177.3118 179.2639 0.2937 -1.0573 179.9724 -177.9856 1.6758 1.873 -178.4656 179.5451 -0.1187 -0.1214 -179.7853 -179.6887 0.2541 -0.0076 179.9352 -0.4058 -179.6084 177.9682 -1.2345 0.4095 -179.5207 179.3863 -0.5438 0.0789 -179.8412 179.7484 -0.1716 0.179 -179.8862 -179.7622 0.1726 -0.2775 -179.7125 178.9229 -0.5121 0.2758 179.7105 -179.7943 -0.3596 -179.8338 0.0852 0.0901 180.0091 179.7071 -0.2269 -0.2168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.24819999999977 AuxInfo=1/0/N:24,25,21,18,19,14,15,16,17,22,23,9,5,10,6,4,7,11,8,13,20,12,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.3,25.1/rA:51O1NNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s2;s5;s6s8;s7;s8;s1s10;s12;s11;s11;s13;s13;s14;s15;s3;s18s19;s16s20;s17s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;s14;s15;s16;s17;s18;s19;s22;s23;s21;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6765933 0.0543923 0.0517691 -9.93379 -9.93317 -9.91507 -9.90958 -9.90646 -9.90644 -9.90371 -9.90124 -9.89982 -9.89941 -9.89765 -9.89720 -9.89627 -9.89604 -9.89531 -9.89526 -9.89473 -9.88876 -9.88763 -9.88753 -0.95960 -0.87325 -0.82963 -0.78166 -0.77760 -0.73399 -0.70116 -0.68648 -0.68257 -0.67721 -0.67213 -0.66098 -0.65755 -0.61743 -0.58987 -0.56507 -0.55190 -0.54839 -0.53925 -0.52903 -0.51982 -0.49137 -0.47079 -0.46703 -0.45019 -0.44172 -0.43359 -0.42300 -0.41709 -0.41140 -0.40483 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-0.01407 -0.09541 -0.06634 0.02299 -0.04505 -0.06234 0.09226 -0.04258 0.07102 -0.09812 -0.10141 0.03562 -0.03233 -0.09569 0.14642 0.01156 0.05115 -0.05111 -0.07761 -0.28111 0.08714 0.03970 -0.33360 0.00941 -0.24833 -0.07435 -0.01863 0.03296 -0.00261 0.07050 0.09845 0.00177 0.18354 0.25327 -0.53418 0.19496 -0.00509 -0.10135 0.06700 -0.12894 -0.03760 -0.12972 -0.22248 -0.24361 0.32961 -0.43338 -0.15130 -0.31720 -1.02358 0.11632 0.70448 -0.10769 0.27843 -0.07175 0.08866 0.22673 -0.02619 -0.33458 -1.03329 0.13929 -0.29315 -0.32060 -0.64154 0.55904 -0.03815 -0.25457 0.23742 0.36839 -0.79910 0.62185 0.61308 -0.56874 -0.79696 0.05718 -0.12180 -0.65277 -0.32642 -0.12984 0.14349 -0.22725 -0.12848 0.11248 0.21995 0.08030 0.04788 0.05787 -0.05089 -0.12238 0.72721 0.04321 -0.15965 0.35732 0.44203 0.09357 0.16692 0.03533 0.48903 0.09153 0.02564 0.03120 -0.00268 -0.00146 -0.00109 -0.10293 -0.02624 0.01117 -0.07509 0.11488 -0.09112 0.00573 -0.00024 0.00672 0.00347 0.00092 -0.00170 -0.00064 0.00015 0.00026 0.01876 -0.00207 0.00015 -0.00582 0.05669 0.00029 -0.00018 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 51 H 1S 2S 1 -3.5013 -3.3864 1.2365 5.0255 -100.3419 -151.6978 -145.7247 15.2560 -9.3473 -2.5143 32.2463 -19.1097 -13.1366 15.2560 -9.3473 -2.5143 -352.5814 -17.3763 20.5962 -17.1465 -95.4666 52.8788 43.9627 -1.4989 26.4867 11.1684 -19787.5868 -1703.0049 -679.5974 81.3648 -392.4802 47.9240 197.7775 14.7012 174.6114 -4267.2439 -4122.8318 -392.4154 -225.9836 -33.3509 -89.4444 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.24819999999977 AuxInfo=1/0/N:24,25,21,18,19,14,15,16,17,22,23,9,5,10,6,4,7,11,8,13,20,12,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.3,25.1/rA:51O1NNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s2;s5;s6s8;s7;s8;s1s10;s12;s11;s11;s13;s13;s14;s15;s3;s18s19;s16s20;s17s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;s14;s15;s16;s17;s18;s19;s22;s23;s21;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6105669 0.0542701 0.0512103 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= 275 275 275 275 275 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 20503 NPrTT= 103888 LenC2= 14689 LenP2D= 44911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.16D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 275 275 275 275 275 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1036.79841414835 -1036.89424963794 -0.095835489591 -1037.10867991255 -0.214430274606 -1033.86852303823 3.240156874320 -1036.87463438946 -3.006111351230 -1037.19862783531 -0.323993445854 -1037.21464653430 -0.016018698987 -1037.21567976817 -0.001033233866 -1037.21627872903 -0.000598960863 -1037.21629105409 -0.000012325063 -1037.21652957528 -0.000238521189 -1037.21653456186 -0.000004986578 -1037.21653226181 0.000002300045 -1037.21653573991 -0.000003478095 -1037.21653588941 -0.000000149502 -1037.21653589200 -0.000000002587 -1037.21653589218 -0.000000000186 -1037.21653589221 -0.000000000025 -1037.21653589 18 1.032641937784e+03 -6.248575539322e+03 2.260477865021e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 402653184 MDV= 402465443 LenX= 402465443 LenY= 402373798 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. -1.37750565e+00 -1.33231267e+00 4.86466696e-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 51 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001344758 0.074352311 -0.021772018 0.004570946 0.014774301 -0.012247833 -0.009791562 0.001679451 0.018213713 -0.003826056 -0.005654413 0.008992710 -0.005061676 0.007044923 0.007797976 -0.011330876 -0.002857800 0.012059653 0.000683848 -0.004998370 0.013063319 0.011986828 0.002135649 0.008005434 -0.013081196 -0.001854452 -0.011327446 0.008027378 -0.001927193 0.001406551 -0.010325610 0.000251913 -0.003934356 -0.001899664 -0.065608066 0.017705874 0.003921431 0.007289018 -0.002235069 0.000025196 0.000594179 -0.006003518 -0.001020404 0.000988991 0.006282901 0.008516867 -0.005010969 0.002727359 -0.002183355 0.009736963 -0.002676777 0.006919268 0.000512895 -0.007826767 0.002629946 -0.003742398 0.009446983 -0.011125886 -0.011496202 -0.006297751 0.010195626 -0.002991969 0.000608685 -0.002661079 -0.004777431 0.002628634 -0.004196663 0.002281019 -0.000360858 0.003051445 -0.004192685 -0.012529853 0.002517628 -0.003123519 -0.012885573 -0.000069748 -0.002615121 -0.002931775 0.001354580 0.001062726 -0.004290869 -0.001069407 0.002724337 -0.000657764 0.000676075 -0.000510746 -0.001193136 -0.002064362 0.002747822 -0.002419451 0.002798672 0.002122231 -0.004065082 0.002463914 -0.000357299 -0.002359180 0.001991770 -0.006149343 -0.001715710 0.004866693 -0.004449137 -0.002494369 -0.001324360 -0.000218685 -0.000540513 0.000839301 0.002132285 -0.002324110 -0.002418047 0.002212143 -0.003619839 -0.003434124 -0.000573768 0.003628236 0.001921709 -0.001152481 0.000541898 0.001423935 -0.000565180 0.000405212 0.003507230 0.000497378 -0.003852573 0.001683555 -0.002325065 0.004314682 0.001249678 -0.002656562 0.001576999 -0.002149219 0.002339650 -0.000672487 0.005329841 -0.001585341 0.000586084 -0.000830019 0.001428636 -0.000733004 0.000878800 0.002744369 0.005320686 -0.002958533 0.000119739 0.001014465 0.001003307 -0.001536668 0.000528222 -0.001640133 -0.001724976 0.001901350 0.000771269 0.002882910 0.005210054 0.074352311 0.009831257 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1037.23607379535 -1037.23621119836 -0.000137403008 -1037.23621220787 -0.000001009513 -1037.23622937922 -0.000017171343 -1037.23621573637 0.000013642846 -1037.23623619778 -0.000020461407 -1037.23623608458 0.000000113201 -1037.23623678673 -0.000000702159 -1037.23623679870 -0.000000011962 -1037.23623679913 -0.000000000431 -1037.23623679919 -0.000000000063 -1037.23623679921 -0.000000000019 -1037.23623680 12 1.031816228921e+03 -6.219032418667e+03 2.246147654437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 402653184 MDV= 402465443 LenX= 402465443 LenY= 402373798 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 V V V V V V V -18.731361 -14.037919 -13.980121 -9.969674 -9.956188 -9.941543 -9.940912 -9.917901 -9.910757 -9.910386 -9.910162 -9.906923 -9.904854 -9.903836 -9.903209 -9.902804 -9.900735 -9.900665 -9.900328 -9.899464 -9.898020 -9.897258 -9.893393 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0.189997 0.199257 0.200707 0.205470 0.209337 0.212489 0.215776 0.221001 0.225299 0.226629 0.235481 0.244714 0.254238 0.254369 0.259894 0.268798 0.270716 0.279294 0.283887 0.284653 0.289970 0.296733 0.304170 0.307378 0.313727 0.314487 0.318569 0.322045 0.328592 0.334624 0.335963 0.337154 0.339444 0.340443 0.347112 0.351441 0.353983 0.356722 0.365060 0.369439 0.375248 0.379294 0.382310 0.385768 0.389608 0.390542 0.398438 0.401976 0.405551 0.409536 0.413484 0.418802 0.423794 0.424858 0.427880 0.428931 0.432291 0.436112 0.453060 0.458659 0.466379 0.471645 0.477083 0.480849 0.491019 0.499837 0.504277 0.507096 0.509714 0.523724 0.535962 0.543239 0.557593 0.560126 0.568600 0.583796 0.598236 0.605133 0.616746 0.625996 0.634258 0.641148 0.645847 0.654674 0.667024 0.672509 0.680098 0.687814 0.716129 0.721755 0.747946 0.771210 0.778135 0.794875 0.812273 0.816793 0.830452 0.837180 0.859645 0.865420 0.879494 0.902115 0.913721 0.918035 0.932664 0.935714 0.947154 0.951273 0.959458 0.974859 0.975945 0.987070 1.001399 1.010095 1.014668 1.038096 1.042398 1.045266 1.046849 1.049462 1.062144 1.074639 1.089870 1.099000 1.111193 1.119022 1.121985 1.144683 1.158531 1.163223 1.172299 1.177332 1.187233 1.206767 1.215352 1.224739 1.280464 1.288476 1.301704 1.305036 1.337607 1.350117 1.354502 1.389133 1.457384 1.466250 1.493646 1.511044 1.544565 1.622708 1.693808 22.313665 22.346531 22.500209 22.514443 22.531170 22.558433 22.561423 22.565718 22.575544 22.592662 22.604283 22.612277 22.631577 22.676494 22.686114 22.700984 22.703509 22.708652 22.754771 22.762429 22.790168 22.794224 31.538236 31.565192 41.566751 29.117367 22.047361 22.049013 15.956064 15.957068 15.957777 15.957785 15.957358 15.958044 15.954157 15.954688 15.957856 15.954152 15.955032 15.954207 15.954228 15.953274 15.955682 15.955473 15.956276 15.954574 15.954493 15.954510 15.954872 15.956045 2.600819 1.834073 1.694962 1.487539 1.537570 1.509260 1.608890 1.490481 1.536586 1.475094 1.597126 1.566998 1.635377 1.579807 1.561893 1.419512 1.535818 1.524061 1.512584 1.529779 1.426992 1.146069 1.569640 1.044821 1.162616 1.347178 1.238011 1.005771 1.219759 1.248792 1.203623 1.284155 1.094320 1.554590 1.291189 1.323155 1.159667 0.996538 1.312802 1.190938 1.192505 1.379532 1.183950 1.549422 1.247947 1.358956 1.156322 1.436670 1.136038 1.376005 1.278517 1.448447 1.386773 1.517927 1.338308 1.496047 1.450434 1.458301 1.129072 1.143146 1.133670 1.517482 2.031671 1.593080 1.671680 1.819620 1.367769 1.372036 1.373491 1.765139 1.486576 1.458395 1.129104 1.198840 1.214860 1.145989 1.157572 1.266187 1.181507 1.609209 1.685040 1.263142 1.301472 1.346904 1.312154 0.776817 1.290414 1.164196 1.164740 1.226536 1.309288 1.179965 1.331536 1.308990 1.119397 1.403938 1.407029 1.286878 1.216032 1.399373 1.268973 1.371350 1.193826 1.586294 1.568481 1.141151 1.618562 1.318359 1.397512 1.429260 1.350982 1.289898 1.423374 1.479857 1.334892 1.513794 1.280104 1.784378 1.363243 1.626746 1.436689 1.738318 1.593280 1.679888 1.867362 1.449422 1.154721 1.662494 1.569374 1.756154 1.887198 1.841361 1.519341 1.537070 1.531692 1.525938 1.956926 1.736876 1.374004 1.690137 1.588542 1.607150 1.628512 1.572781 1.705691 1.832276 2.012980 1.789720 1.746875 2.014362 1.692343 1.916510 1.679313 2.098884 1.826548 1.859717 2.212517 1.854934 2.243135 2.164632 1.921739 2.129076 2.107612 1.938490 1.966207 2.209176 1.845540 1.721085 2.206894 1.742654 2.136047 1.815287 2.349603 2.051453 2.329625 2.239817 2.317650 2.584207 2.359733 2.132052 2.795168 3.413032 2.536930 2.173353 2.251454 2.055135 2.028719 2.274950 2.403418 2.440305 2.246916 2.458665 2.289895 2.338840 2.256077 2.536000 2.574617 2.628568 2.316623 2.662916 2.563346 2.904009 2.916370 2.908106 2.841620 2.872426 2.910979 2.869888 2.929695 2.912618 2.995231 2.892982 2.944747 3.000390 2.748626 2.893943 3.012355 2.544185 3.046278 2.886563 3.022501 2.543720 2.845916 2.553586 2.679779 2.751233 2.689699 2.749882 2.633572 2.647518 2.702889 2.733413 2.909450 2.714804 2.761582 3.005103 2.694344 2.724730 2.773336 2.652175 2.788316 2.830545 2.701287 2.844746 2.827633 2.920475 3.075023 2.984057 3.197578 3.896365 3.752349 5.101292 57.410207 57.410013 57.407780 57.392218 57.414921 57.394806 57.406136 57.402255 57.406211 57.410206 57.410879 57.399039 57.400901 57.388792 57.394637 57.389917 57.389747 57.389190 57.401035 57.397128 57.378992 57.380964 80.069786 80.072112 105.844454 1.031816228921D+03 PT7808.900S 2018-04-19T03:49:53.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|51 H 1S|2S 1.13243 0.85925 0.97012 0.84574 1.34988 1.07967 0.98059 0.44258 0.20694 0.33886 1.15952 0.83074 0.83756 0.78352 0.90378 0.96502 1.10608 0.09325 0.13880 0.27947 1.15926 0.83101 0.82111 0.75237 0.92649 0.97065 1.14697 0.07479 0.12417 0.36303 1.17435 0.81418 0.73060 0.63377 0.84367 0.85526 0.92292 0.08987 0.13224 0.19834 1.17424 0.81410 0.72345 0.65684 0.89885 0.88541 0.90148 0.14601 0.15829 0.17203 1.17431 0.81416 0.73185 0.64745 0.90301 0.87522 0.86489 0.09741 0.12474 0.14572 1.17434 0.81412 0.72982 0.65179 0.80190 0.88983 0.93226 0.03554 0.10560 0.23254 1.17434 0.81389 0.75149 0.39439 0.90272 0.84677 0.85763 -0.08861 0.01180 0.03648 1.17435 0.81400 0.74384 0.55301 0.88715 0.86744 0.86691 0.08238 0.22543 0.19310 1.17422 0.81406 0.72381 0.65070 0.87397 0.90387 0.91915 0.09552 0.16841 0.22054 1.17435 0.81383 0.75633 0.43995 0.91144 0.78950 0.91170 -0.09427 0.15336 -0.17041 1.17453 0.81371 0.78913 0.31857 0.94859 0.86137 0.69299 0.05894 0.07156 0.16715 1.17428 0.81384 0.75022 0.44785 0.91158 0.90287 0.82602 -0.08830 -0.20626 0.16910 1.17437 0.81397 0.75313 0.53745 0.91414 0.79576 0.91666 0.06134 0.24267 0.20515 1.17436 0.81399 0.75205 0.53850 0.92211 0.79353 0.91455 0.12193 0.20544 0.17211 1.17436 0.81391 0.75111 0.57307 0.94610 0.90858 0.77094 0.12297 0.09821 0.21435 1.17438 0.81393 0.75284 0.56750 0.92382 0.93413 0.75769 0.06812 0.19227 0.21277 1.17439 0.81412 0.75581 0.50686 0.92169 0.78251 0.91651 0.06590 0.19763 0.09250 1.17439 0.81411 0.75553 0.50941 0.91323 0.78790 0.91998 0.00242 0.22801 0.12876 1.17443 0.81400 0.77042 0.31806 0.86430 0.90077 0.80121 -0.11678 -0.15691 0.15262 1.17438 0.81415 0.75488 0.51834 0.93071 0.79037 0.90147 0.14785 0.21248 0.00308 1.17427 0.81401 0.74398 0.53167 0.90804 0.91934 0.82578 0.03334 0.18702 0.24958 1.17428 0.81403 0.74519 0.53693 0.94716 0.89290 0.81200 0.14055 0.07161 0.23760 1.17426 0.81435 0.73383 0.70424 0.95978 0.83271 0.89236 0.21776 0.13227 0.17829 1.17426 0.81435 0.73377 0.70480 0.81632 0.91531 0.95330 0.12570 0.18645 0.21622 0.51462 0.26871 0.51456 0.29444 0.50835 0.26929 0.51137 0.27007 0.51036 0.29693 0.51125 0.26729 0.51308 0.28460 0.50986 0.26118 0.51833 0.24656 0.51087 0.24579 0.50420 0.24824 0.51880 0.23136 0.51964 0.24010 0.52035 0.23385 0.51065 0.21753 0.51993 0.25199 0.51993 0.25209 0.52034 0.25724 0.52009 0.25393 0.51993 0.24925 0.51263 0.25982 0.51259 0.25784 0.51378 0.25178 0.51269 0.26043 0.51333 0.25033 0.51256 0.25753 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 51 O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.206055 -0.097737 -0.169852 -0.395195 -0.530698 -0.378759 -0.367741 0.299091 -0.407618 -0.544259 0.314232 0.103433 0.298805 -0.414653 -0.408561 -0.373604 -0.397448 -0.227913 -0.233736 0.477874 -0.247711 -0.387036 -0.372249 -0.639851 -0.640478 0.216673 0.190997 0.222358 0.218559 0.192707 0.221456 0.202319 0.228959 0.235113 0.243341 0.247564 0.249842 0.240253 0.245802 0.271820 0.228084 0.227977 0.222415 0.225973 0.230827 0.227549 0.229564 0.234438 0.226884 0.236334 0.229913 0.00000 -9.94154 -9.94091 -9.91790 -9.91076 -9.91039 -9.91016 -9.90692 -9.90485 -9.90384 -9.90321 -9.90280 -9.90074 -9.90066 -9.90033 -9.89946 -9.89802 -9.89726 -9.89339 -9.89259 -9.89018 -0.92485 -0.88060 -0.83614 -0.77312 -0.77141 -0.72942 -0.69981 -0.68720 -0.68236 -0.67737 -0.66656 -0.66541 -0.65707 -0.62036 -0.59176 -0.56809 -0.55191 -0.54734 -0.53142 -0.52885 -0.51816 -0.48942 -0.47349 -0.46680 -0.45167 -0.44634 -0.43441 -0.42659 -0.41828 -0.40870 -0.40583 -0.39986 -0.39844 -0.38851 -0.38706 -0.38355 -0.37976 -0.37639 -0.37151 -0.36712 -0.36398 -0.36165 -0.35076 -0.34436 -0.34169 -0.33413 -0.33189 -0.32777 -0.31796 -0.31591 -0.30636 -0.30557 -0.29713 -0.29190 -0.28767 -0.27907 -0.27326 -0.25330 -0.24136 -0.22782 -0.21974 -0.18779 -0.18433 -0.17548 -0.15504 -0.07244 -0.05194 -0.03663 -0.03082 0.01465 0.01865 0.05900 0.07177 0.08269 0.08475 0.08746 0.09356 0.10177 0.10585 0.11415 0.11633 0.11923 0.12110 0.12692 0.12983 0.13115 0.13201 0.13502 0.14092 0.14448 0.14926 0.15149 0.15516 0.16669 0.16786 0.17413 0.17440 0.17606 0.17806 0.18306 0.18681 0.19000 0.19926 0.20071 0.20547 0.20934 0.21249 0.21578 0.22100 0.22530 0.22663 0.23548 0.24471 0.25424 0.25437 0.25989 0.26880 0.27072 0.27929 0.28389 0.28465 0.28997 0.29673 0.30417 0.30738 0.31373 0.31449 0.31857 0.32204 0.32859 0.33462 0.33596 0.33715 0.33944 0.34044 0.34711 0.35144 0.35398 0.35672 0.36506 0.36944 0.37525 0.37929 0.38231 0.38577 0.38961 0.39054 0.39844 0.40198 0.40555 0.40954 0.41348 0.41880 0.42379 0.42486 0.42788 0.42893 0.43229 0.43611 0.45306 0.45866 0.46638 0.47165 0.47708 0.48085 0.49102 0.49984 0.50428 0.50710 0.50971 0.52372 0.53596 0.54324 0.55759 0.56013 0.56860 0.58380 0.59824 0.60513 0.61675 0.62600 0.63426 0.64115 0.64585 0.65467 0.66702 0.67251 0.68010 0.68781 0.71613 0.72176 0.74795 0.77121 0.77813 0.79487 0.81227 0.81679 0.83045 0.83718 0.85964 0.86542 0.87949 0.90212 0.91372 0.91804 0.93266 0.93571 0.94715 0.95127 0.95946 0.97486 0.97595 0.98707 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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 51 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|51 H 1S|2S 1.13253 0.85918 0.97330 0.87004 1.34491 1.05124 0.97105 0.45691 0.22049 0.36503 1.15939 0.83087 0.82972 0.75678 0.90244 0.97088 1.13863 0.07252 0.13008 0.29104 1.15908 0.83122 0.80884 0.70185 0.94131 0.94155 1.21039 0.06804 0.06042 0.42721 1.17433 0.81416 0.72889 0.64384 0.83777 0.86091 0.92868 0.06642 0.13077 0.21526 1.17424 0.81412 0.72133 0.66601 0.89720 0.87887 0.90583 0.13910 0.14430 0.17788 1.17430 0.81415 0.72923 0.66408 0.90384 0.87861 0.86519 0.10621 0.11306 0.14016 1.17433 0.81415 0.73052 0.63831 0.79841 0.88843 0.94348 0.02661 0.10304 0.24095 1.17440 0.81391 0.75301 0.39484 0.89301 0.84935 0.83672 -0.07805 -0.02701 0.06930 1.17437 0.81400 0.74224 0.58512 0.88595 0.87211 0.84224 0.08104 0.19958 0.20386 1.17423 0.81409 0.72244 0.66010 0.86695 0.90136 0.92113 0.09882 0.16860 0.21321 1.17439 0.81385 0.75547 0.46640 0.88939 0.81136 0.88959 -0.05331 0.10829 -0.17283 1.17463 0.81374 0.78635 0.36947 0.93253 0.85499 0.66876 0.06147 0.05597 0.18685 1.17431 0.81388 0.74772 0.46745 0.90341 0.90338 0.81574 -0.10167 -0.26423 0.23433 1.17438 0.81401 0.75124 0.55135 0.90061 0.80723 0.90475 0.10190 0.19409 0.17725 1.17437 0.81401 0.75014 0.56509 0.89727 0.82172 0.89552 0.07099 0.22509 0.17082 1.17440 0.81392 0.75072 0.58856 0.94091 0.92142 0.74380 0.11842 0.06811 0.23832 1.17441 0.81395 0.75342 0.57585 0.91630 0.95821 0.72625 0.06152 0.18578 0.21525 1.17442 0.81412 0.75404 0.52751 0.89573 0.81156 0.89680 0.04214 0.22053 0.10585 1.17441 0.81410 0.75360 0.53123 0.89779 0.80688 0.89997 0.07474 0.15751 0.13743 1.17444 0.81406 0.76820 0.32754 0.86382 0.91550 0.78024 -0.09815 -0.13814 0.18565 1.17442 0.81417 0.75492 0.52863 0.91072 0.81113 0.88117 0.16158 0.18645 0.02230 1.17430 0.81404 0.74282 0.54647 0.89837 0.92989 0.80980 0.00670 0.16525 0.28315 1.17431 0.81406 0.74408 0.55020 0.94167 0.89035 0.80484 0.12226 0.03727 0.27980 1.17426 0.81439 0.73367 0.70657 0.96166 0.77556 0.94932 0.23003 0.08849 0.21261 1.17426 0.81438 0.73372 0.70680 0.80412 0.92828 0.95386 0.11943 0.19399 0.21618 0.51664 0.26478 0.51090 0.30281 0.51014 0.26635 0.51115 0.27723 0.50535 0.30853 0.51465 0.25824 0.51041 0.29898 0.51352 0.25085 0.51678 0.27080 0.51127 0.25125 0.50542 0.24765 0.51779 0.25684 0.51904 0.23879 0.51880 0.24024 0.51034 0.21722 0.51655 0.26124 0.51659 0.26119 0.51795 0.24503 0.51773 0.24304 0.51614 0.25685 0.51318 0.26698 0.51055 0.25106 0.51059 0.25182 0.51322 0.26835 0.51049 0.25024 0.51046 0.24999 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 51 O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.244660 -0.082355 -0.149910 -0.401042 -0.518886 -0.388838 -0.358212 0.320541 -0.400515 -0.540934 0.317400 0.095247 0.305672 -0.376797 -0.385017 -0.358561 -0.380935 -0.242689 -0.247655 0.406839 -0.245484 -0.370793 -0.358828 -0.646549 -0.645006 0.218577 0.186284 0.223511 0.211616 0.186112 0.227111 0.190614 0.235632 0.212424 0.237485 0.246933 0.225361 0.242171 0.240960 0.272431 0.222209 0.222218 0.237023 0.239224 0.227004 0.219836 0.238389 0.237587 0.218435 0.239270 0.239550 0.00000 -1.82457839e+00 -1.77460340e+00 4.76604230e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6376 -4.5106 0.1211 6.4705 -94.1209 -149.9910 -148.1737 21.2478 -2.1250 4.4221 36.6410 -19.2291 -17.4119 21.2478 -2.1250 4.4221 -453.6044 -40.3533 0.8679 -20.9985 -148.7767 45.4930 46.7106 1.5672 3.8285 33.3507 -19394.7833 -2062.3025 -553.7974 329.4001 54.7127 152.2167 56.7430 1.8846 47.8712 -4115.5442 -4198.6024 -425.1432 80.0124 -93.5102 -59.8301 0 -1037.2362368 5.994E-9 2.022E-5 27.2416545,-14.2963519,-12.9453026,15.7971947,-1.5798602,3.2876922 C01 [X(C22H26N2O1)] -1.8245784 -1.7746034 0.0476604 @ 0.000007130 -0.000015121 0.000021883 -0.000006540 0.000040393 -0.000057992 -0.000047880 -0.000033263 -0.000035347 -0.000004199 -0.000032977 0.000015837 0.000036924 0.000024246 -0.000044996 -0.000041646 0.000045412 0.000082721 0.000067287 -0.000042661 0.000035811 0.000012890 -0.000009086 0.000015259 0.000039476 -0.000023310 0.000012497 -0.000022403 -0.000003371 0.000008453 -0.000015530 0.000004500 -0.000022340 -0.000033290 -0.000005300 -0.000048588 0.000022450 0.000023456 0.000015720 -0.000023697 0.000024301 0.000005027 -0.000000821 -0.000002828 0.000006147 -0.000020149 -0.000009214 0.000003612 -0.000005329 -0.000001837 0.000005723 0.000004668 -0.000009369 -0.000005066 -0.000020850 0.000003860 0.000003074 -0.000023248 -0.000021490 0.000005203 0.000014657 -0.000005058 -0.000010160 0.000021593 -0.000027835 -0.000021506 -0.000001304 0.000040540 -0.000023960 0.000020700 -0.000020820 0.000032715 -0.000005001 0.000033120 0.000024972 0.000004268 -0.000007488 0.000005602 0.000008216 0.000004074 0.000000539 -0.000015220 -0.000014745 0.000006352 -0.000010189 -0.000003735 0.000017980 0.000004974 -0.000002010 -0.000020016 -0.000011645 0.000010144 -0.000010301 -0.000007002 0.000010143 -0.000007541 -0.000003956 -0.000002396 -0.000014471 0.000003349 -0.000014026 -0.000000741 0.000006039 -0.000004806 -0.000000205 0.000009926 -0.000000643 -0.000000632 -0.000020469 0.000010664 -0.000012175 0.000000281 -0.000000467 0.000005230 0.000002165 0.000007410 0.000001051 0.000001506 0.000002569 0.000000352 0.000000015 0.000000335 -0.000004149 0.000005155 0.000000327 -0.000001182 -0.000022782 0.000000666 0.000028026 0.000007243 -0.000004260 0.000031848 -0.000000698 -0.000004265 0.000000970 0.000008357 0.000019063 0.000000734 0.000006404 0.000006735 -0.000010163 0.000022742 0.000013779 -0.000022424 0.000012710 -0.000001447 -0.000004951 0.000012312 0.000001225 -0.000013187 0.000000413 -0.000003130 -0.000001247 308.24819999999977 AuxInfo=1/0/N:24,25,21,18,19,14,15,16,17,22,23,9,5,10,6,4,7,11,8,13,20,12,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.3,25.1/rA:51O1NNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s2;s5;s6s8;s7;s8;s1s10;s12;s11;s11;s13;s13;s14;s15;s3;s18s19;s16s20;s17s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;s14;s15;s16;s17;s18;s19;s22;s23;s21;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000298405 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C22H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.24819999999977 0 1 AuxInfo=1/0/N:24,25,21,18,19,14,15,16,17,22,23,9,5,10,6,4,7,11,8,13,20,12,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.3,25.1/rA:51O1NNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s2;s5;s6s8;s7;s8;s1s10;s12;s11;s11;s13;s13;s14;s15;s3;s18s19;s16s20;s17s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;s14;s15;s16;s17;s18;s19;s22;s23;s21;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23015.inp" -scrdir="/scratch/" chk=000298405-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 000298405 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000174 0.000036 0.049536 0.019323 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.786777e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1903.8323292739 302 704 302 90 90 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 51 51 51 1.00e+00 60 F C22H26N2O 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 0 308.24819999999977 AuxInfo=1/0/N:24,25,21,18,19,14,15,16,17,22,23,9,5,10,6,4,7,11,8,13,20,12,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.3,25.1/rA:51O1NNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s2;s5;s6s8;s7;s8;s1s10;s12;s11;s11;s13;s13;s14;s15;s3;s18s19;s16s20;s17s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;s14;s15;s16;s17;s18;s19;s22;s23;s21;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6105670 0.0542701 0.0512103 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= 20503 NPrTT= 103888 LenC2= 14689 LenP2D= 44911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.16D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 275 275 275 275 275 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1036.82884276482 -1036.88395808408 -0.055115319262 -1037.09533595869 -0.211377874613 -1033.99819528227 3.097140676423 -1036.90282837210 -2.904633089833 -1037.21885792658 -0.316029554480 -1037.23390004698 -0.015042120398 -1037.23528344360 -0.001383396615 -1037.23626279307 -0.000979349476 -1037.23629123860 -0.000028445524 -1037.23624063778 0.000050600814 -1037.23624473319 -0.000004095405 -1037.23624278951 0.000001943672 -1037.23624756764 -0.000004778130 -1037.23624806603 -0.000000498390 -1037.23624807335 -0.000000007313 -1037.23624807356 -0.000000000215 -1037.23624807367 -0.000000000112 -1037.23624807368 -0.000000000007 -1037.23624807 19 1.031816212368e+03 -6.219032502518e+03 2.246147712802e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296392 IEndB= 296392 NGot= 402653184 MDV= 402464939 LenX= 402464939 LenY= 402373294 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652368 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= 580000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 9.39D+02 2.00D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 3.01D+02 2.86D+00. 153 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 9.86D-01 1.37D-01. 153 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 3.02D-04 1.95D-03. 93 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 4.54D-08 2.39D-05. 6 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 4.87D-12 1.34D-07. 3 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 2.46D-15 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 714 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 426.550 10.838 235.785 15.844 10.144 174.796 682.095 55.757 484.678 46.528 27.018 338.907 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7066.100S 2018-04-19T04:19:33.000+02:00 -18.73136 -14.03791 -13.98013 -9.96967 -9.95618 -9.94154 -9.94091 -9.91790 -9.91076 -9.91038 -9.91016 -9.90692 -9.90485 -9.90385 -9.90321 -9.90280 -9.90073 -9.90066 -9.90032 -9.89946 -9.89802 -9.89725 -9.89340 -9.89258 -9.89019 -0.92485 -0.88060 -0.83614 -0.77312 -0.77141 -0.72943 -0.69981 -0.68720 -0.68236 -0.67737 -0.66656 -0.66541 -0.65707 -0.62036 -0.59176 -0.56809 -0.55191 -0.54734 -0.53142 -0.52885 -0.51816 -0.48942 -0.47349 -0.46679 -0.45167 -0.44634 -0.43441 -0.42658 -0.41828 -0.40870 -0.40583 -0.39986 -0.39844 -0.38851 -0.38706 -0.38355 -0.37976 -0.37639 -0.37151 -0.36712 -0.36398 -0.36165 -0.35076 -0.34436 -0.34169 -0.33413 -0.33189 -0.32777 -0.31796 -0.31591 -0.30636 -0.30557 -0.29713 -0.29190 -0.28767 -0.27907 -0.27326 -0.25330 -0.24136 -0.22782 -0.21974 -0.18779 -0.18433 -0.17548 -0.15505 -0.07244 -0.05194 -0.03663 -0.03082 0.01465 0.01865 0.05901 0.07177 0.08268 0.08475 0.08746 0.09356 0.10177 0.10585 0.11414 0.11633 0.11923 0.12110 0.12692 0.12983 0.13120 0.13201 0.13503 0.14092 0.14448 0.14926 0.15149 0.15516 0.16669 0.16785 0.17413 0.17440 0.17606 0.17806 0.18306 0.18681 0.19000 0.19925 0.20071 0.20548 0.20933 0.21249 0.21578 0.22100 0.22531 0.22663 0.23549 0.24471 0.25425 0.25437 0.25990 0.26879 0.27072 0.27931 0.28390 0.28467 0.28997 0.29674 0.30418 0.30737 0.31372 0.31447 0.31857 0.32205 0.32860 0.33463 0.33597 0.33715 0.33944 0.34044 0.34710 0.35143 0.35398 0.35671 0.36505 0.36943 0.37524 0.37928 0.38230 0.38576 0.38961 0.39055 0.39844 0.40197 0.40555 0.40955 0.41349 0.41880 0.42379 0.42486 0.42788 0.42894 0.43230 0.43611 0.45306 0.45866 0.46639 0.47165 0.47708 0.48085 0.49102 0.49984 0.50428 0.50709 0.50973 0.52372 0.53597 0.54324 0.55759 0.56012 0.56860 0.58380 0.59823 0.60513 0.61675 0.62599 0.63425 0.64115 0.64585 0.65467 0.66702 0.67250 0.68008 0.68780 0.71612 0.72176 0.74796 0.77121 0.77814 0.79488 0.81227 0.81679 0.83045 0.83717 0.85965 0.86541 0.87950 0.90211 0.91372 0.91804 0.93268 0.93571 0.94715 0.95127 0.95946 0.97485 0.97594 0.98707 1.00140 1.01011 1.01467 1.03809 1.04241 1.04526 1.04684 1.04947 1.06215 1.07465 1.08987 1.09900 1.11120 1.11903 1.12199 1.14468 1.15853 1.16322 1.17230 1.17733 1.18723 1.20678 1.21536 1.22474 1.28046 1.28848 1.30170 1.30504 1.33761 1.35011 1.35450 1.38912 1.45739 1.46625 1.49364 1.51104 1.54457 1.62271 1.69382 22.31367 22.34653 22.50021 22.51445 22.53117 22.55844 22.56143 22.56572 22.57555 22.59266 22.60428 22.61228 22.63158 22.67649 22.68612 22.70098 22.70351 22.70865 22.75477 22.76242 22.79017 22.79423 31.53824 31.56519 41.56675 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 51 O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.244670 -0.082295 -0.149970 -0.401020 -0.518824 -0.388966 -0.358164 0.320262 -0.400412 -0.540924 0.317384 0.095231 0.305735 -0.376848 -0.384823 -0.358582 -0.380983 -0.242671 -0.247676 0.406939 -0.245481 -0.370867 -0.358814 -0.646483 -0.644963 0.218549 0.186298 0.223536 0.211613 0.186106 0.227140 0.190615 0.235619 0.212415 0.237478 0.246926 0.225373 0.242152 0.240952 0.272448 0.222196 0.222224 0.237042 0.239212 0.227005 0.219812 0.238369 0.237581 0.218423 0.239263 0.239535 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N C C C C C C C C C C C C C C C C C C C C C C -0.244670 -0.082295 -0.149970 0.003827 -0.083675 0.024279 0.068070 0.320262 -0.187998 -0.056520 0.317384 0.095231 0.305735 -0.151475 -0.142671 -0.117630 -0.108535 -0.020475 -0.025451 0.406939 -0.018476 -0.133825 -0.119602 0.049279 0.052259 0.00000 -1.85026845e+00 -1.74824238e+00 -2.79411876e-02 4.26549571e+02 1.08376964e+01 2.35784905e+02 1.58444087e+01 1.01439089e+01 1.74795858e+02 -1.7546 -0.0013 -0.0010 0.0008 5.0517 8.8084 18.0291 22.3942 25.2098 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9273 21.8420 25.1579 43.5047 53.4816 68.1317 71.6773 83.3675 108.1550 122.3044 123.9626 128.0559 150.9661 177.7049 193.6660 198.6418 220.0016 240.1472 260.1360 279.3866 304.4983 309.4539 341.1752 360.5347 391.7446 404.4206 421.7402 440.3086 449.7878 462.6324 497.1000 501.4938 518.7206 535.9088 564.5928 571.9816 584.5699 616.6038 630.3694 677.5242 697.5115 714.0373 737.9488 751.7137 755.6689 786.4115 796.6211 809.7667 817.1462 829.4892 837.1071 847.6678 912.9970 936.8807 940.0728 951.1013 959.6638 966.8662 972.7097 982.8581 988.4234 989.5030 991.2770 993.4455 1003.8394 1032.4419 1042.7322 1052.1659 1055.3127 1078.5584 1086.1734 1091.1390 1106.4581 1111.8995 1130.1798 1134.6104 1156.2062 1165.7362 1172.5112 1192.8777 1196.1435 1197.1150 1203.6465 1226.7752 1238.1951 1257.6115 1264.3172 1269.4638 1298.1608 1306.1548 1314.2384 1320.2124 1323.4882 1335.9232 1363.5081 1365.2445 1369.1016 1378.4761 1380.1297 1396.8619 1429.4247 1436.8193 1440.2664 1448.7306 1450.7577 1458.8328 1459.0895 1463.5002 1465.5787 1477.7482 1478.3957 1488.4299 1492.1148 1504.6210 1531.7557 1540.2114 1575.6101 1582.0219 1611.2556 1631.3686 1666.9976 2778.3195 2845.0003 2871.9879 2946.6839 2954.2095 2972.6391 2973.9173 2981.3570 3014.7668 3018.4959 3025.2071 3026.8670 3034.0506 3057.2481 3098.5982 3109.1658 3116.7373 3120.4365 3127.3226 3137.5549 3141.4315 3144.0584 3149.3461 3163.7190 3166.2900 3170.4076 4.5754 3.8054 3.9623 4.4487 3.5720 3.6891 4.3062 2.7810 2.9479 2.1047 2.3560 3.2596 4.1365 3.5396 2.0781 1.1546 2.3827 2.7290 2.9763 5.2208 5.0938 3.3841 2.0485 4.5839 3.1562 2.8237 2.9689 3.0842 3.3076 3.8370 2.9720 3.4589 3.5785 4.0312 3.4236 2.1325 4.6678 6.3394 7.1510 5.0038 1.8030 4.8337 2.8318 3.5113 1.9196 2.2021 1.7083 1.3227 2.3811 1.5680 1.7046 1.2565 1.5205 3.2822 3.1350 1.4119 2.4957 3.3459 1.4168 2.4206 4.7113 1.4110 1.5379 1.8844 2.5843 2.0974 1.9000 2.0602 1.5050 2.3095 1.6394 2.6275 1.2370 1.3270 1.5054 1.9567 1.6753 1.7024 1.0525 1.1743 1.3359 1.1269 1.4490 1.2870 1.7265 2.8926 2.2612 1.5129 1.3635 1.5645 1.4638 1.4157 1.5278 1.4383 2.0092 2.0753 2.0435 4.5892 5.4672 1.5000 1.2751 2.3231 1.1186 2.7091 1.1023 1.1108 1.1977 1.0916 1.0403 1.0458 1.0968 2.2696 1.1030 1.1501 2.6276 6.1075 7.7470 5.7167 5.9715 6.2246 6.8165 1.0715 1.0713 1.0710 1.0366 1.0390 1.0600 1.0623 1.0798 1.0999 1.1025 1.0959 1.0979 1.0908 1.0905 1.0968 1.0946 1.0898 1.0847 1.0872 1.0877 1.0921 1.0879 1.0954 1.1013 1.0939 1.0951 0.0009 0.0011 0.0015 0.0050 0.0060 0.0101 0.0130 0.0114 0.0203 0.0185 0.0213 0.0315 0.0555 0.0659 0.0459 0.0268 0.0679 0.0927 0.1187 0.2401 0.2783 0.1909 0.1405 0.3511 0.2854 0.2721 0.3111 0.3523 0.3943 0.4839 0.4327 0.5125 0.5673 0.6821 0.6430 0.4111 0.9398 1.4201 1.6742 1.3533 0.5168 1.4520 0.9086 1.1690 0.6458 0.8024 0.6387 0.5110 0.9367 0.6357 0.7038 0.5319 0.7467 1.6974 1.6324 0.7525 1.3542 1.8429 0.7898 1.3777 2.7119 0.8140 0.8904 1.0957 1.5343 1.3172 1.2172 1.3438 0.9876 1.5829 1.1395 1.8431 0.8923 0.9666 1.1329 1.4841 1.3195 1.3630 0.8525 0.9845 1.1261 0.9515 1.2369 1.1412 1.5596 2.6955 2.1296 1.4365 1.3538 1.5726 1.4897 1.4538 1.5767 1.5124 2.2009 2.2790 2.2568 5.1379 6.1356 1.7244 1.5351 2.8257 1.3671 3.3501 1.3669 1.3928 1.5023 1.3776 1.3165 1.3456 1.4124 2.9625 1.4469 1.5341 3.6323 8.5364 11.3314 8.4298 9.1341 9.7604 11.1604 4.8732 5.1089 5.2048 5.3031 5.3428 5.5187 5.5353 5.6550 5.8901 5.9185 5.9090 5.9268 5.9160 6.0053 6.2045 6.2345 6.2371 6.2227 6.2645 6.3086 6.3496 6.3363 6.4011 6.4946 6.4613 6.4856 0.3487 1.2364 0.2480 0.9706 0.5232 1.0307 0.4077 0.0369 4.5815 3.1712 1.2351 0.5170 1.8288 2.5445 1.4120 0.1391 3.8918 0.4727 1.8717 2.2215 11.7780 3.4397 7.4271 0.7277 1.5520 0.0047 0.0176 2.3936 1.7713 10.1935 5.3935 1.1302 12.6790 1.2873 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