Gaussian 09 GINC-KIMIK2069 CBGUSER 000260695 EM64L-G09RevD.01 19-Feb-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 349.1480999999998 0 1 AuxInfo=1/0/N:18,17,9,8,25,23,24,21,22,10,11,15,16,19,20,12,13,14,6,7,5,4,1,2,3/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3/rA:52ClClNC3C3C3C3CCC3C3CCC3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s4;s5;s6;s6;s3;s3;s5;s7s10;s7s11;s8;s9;s1s12;s2s13;s14;s14;s21;s22;s23s24;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15482.inp" -scrdir="/scratch/" chk=000260695.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 000260695 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 35 35 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 1 34.9688527 34.9688527 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 1.0078250 3 3 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 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 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 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 19 20 7 12 13 5 6 8 9 14 10 11 15 16 17 26 27 18 28 29 15 30 16 31 19 32 33 20 34 35 21 22 36 37 38 39 40 41 42 43 44 45 46 47 23 48 24 49 25 50 25 51 52 1.7924 1.7877 1.4292 1.4904 1.4845 1.3456 1.4816 1.509 1.5086 1.4838 1.4033 1.4016 1.4139 1.4117 1.5284 1.1104 1.1093 1.5285 1.1102 1.1098 1.3924 1.0903 1.3943 1.0904 1.5324 1.1133 1.1153 1.5328 1.1179 1.1149 1.4036 1.4036 1.0885 1.0879 1.0959 1.0954 1.0972 1.0954 1.0964 1.0967 1.1067 1.1059 1.1077 1.105 1.3973 1.0881 1.3972 1.0879 1.3987 1.0886 1.3987 1.0886 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 12 5 5 6 4 4 9 4 4 10 3 3 15 4 4 4 17 17 26 5 5 5 18 18 28 6 6 15 6 6 16 3 3 3 19 19 32 3 3 3 20 20 34 5 5 21 7 7 10 7 7 11 8 8 8 38 38 39 9 9 9 41 41 42 1 1 1 12 12 44 2 2 2 13 13 46 14 14 23 14 14 24 21 21 25 22 22 25 23 23 24 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 13 13 6 8 8 9 14 14 10 11 11 15 16 16 17 26 27 26 27 27 18 28 29 28 29 29 15 30 30 16 31 31 19 32 33 32 33 33 20 34 35 34 35 35 21 22 22 10 36 36 11 37 37 38 39 40 39 40 40 41 42 43 42 43 43 12 44 45 44 45 45 13 46 47 46 47 47 23 48 48 24 49 49 25 50 50 25 51 51 24 52 52 118.2979 118.051 113.9006 122.2023 123.242 114.5547 123.44 122.2073 114.3522 120.3039 120.5661 119.1257 119.938 120.9581 118.9091 111.3131 110.3319 109.9502 109.6515 109.8453 105.5918 111.283 110.4899 109.7672 109.6718 109.8474 105.6278 120.7241 119.5929 119.6829 120.7713 119.6134 119.6153 107.3475 111.207 112.4228 109.8574 110.4478 105.5802 113.1901 108.5699 108.6285 110.1477 110.5241 105.4678 120.2163 119.9585 119.8195 120.2556 120.5902 119.1445 120.2132 120.9577 118.8287 111.47 111.1163 111.1355 107.6848 107.6847 107.5657 111.1207 111.225 111.3836 107.6443 107.651 107.6327 107.928 108.1821 108.174 112.3167 112.1173 107.9781 108.0849 108.0328 107.9182 112.0551 112.5814 107.9981 119.9307 119.788 120.2812 119.9254 119.8425 120.2321 120.2259 119.847 119.9271 120.2308 119.8455 119.9237 119.8676 120.0679 120.0644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 13 7 7 7 13 13 13 7 7 7 12 12 12 6 6 8 8 5 5 8 8 5 5 5 6 6 6 4 4 4 14 14 14 4 4 9 9 4 4 11 11 4 4 10 10 3 3 16 16 3 3 15 15 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 30 30 6 6 31 31 3 3 3 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 5 5 22 22 5 5 21 21 14 14 48 48 14 14 49 49 21 21 50 50 22 22 51 51 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 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 15 16 15 16 19 32 33 19 32 33 20 34 35 20 34 35 9 14 9 14 10 11 10 11 17 26 27 17 26 27 18 28 29 18 28 29 21 22 21 22 15 30 15 30 16 31 16 31 10 36 10 36 11 37 11 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 7 36 7 36 7 37 7 37 1 44 45 1 44 45 1 44 45 2 46 47 2 46 47 2 46 47 23 48 23 48 24 49 24 49 25 50 25 50 25 51 25 51 24 52 24 52 23 52 23 52 169.3666 -15.7607 25.439 -159.6883 96.3658 -143.4406 -25.2914 -118.2714 1.9222 120.0714 68.3403 -54.2902 -168.5042 -77.1137 160.2558 46.0418 -0.3425 179.952 -179.9559 0.3386 92.2504 -88.5111 -88.1051 91.1335 89.4151 -32.5592 -148.6276 -90.2253 147.8004 31.732 -95.7938 26.2952 142.3915 83.9327 -153.9783 -37.882 84.4908 -96.378 -95.2395 83.8917 179.0366 -1.0099 -0.2128 179.7406 -179.022 0.9784 0.2255 -179.7742 174.72 -4.1399 -0.2575 -179.1174 -174.6547 5.1104 0.2698 -179.9651 59.6801 179.8007 -60.4535 -177.9521 -57.8315 61.9143 -62.338 57.7827 177.5284 -179.4673 60.6251 -59.4447 57.9711 -61.9365 177.9936 -57.6992 -177.6068 62.3233 0.2324 179.1086 -179.7211 -0.8448 -0.2577 179.9722 179.742 -0.0281 -179.0558 -59.8915 61.9091 59.8965 179.0609 -59.1386 -56.1707 62.9936 -175.2058 -179.862 -60.9371 61.0383 -58.1122 60.8128 -177.2119 58.0354 176.9604 -61.0643 179.1423 -0.7923 0.0099 -179.9247 -179.2196 0.7813 -0.085 179.9159 0.0591 -179.9253 179.9934 0.009 0.0914 -179.9446 -179.9094 0.0545 -0.053 179.977 179.9314 -0.0386 -0.0225 179.9474 -179.9864 -0.0165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 312 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 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 111289 LenC2= 18113 LenP2D= 54805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 5.43D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00254 0.00281 0.00347 0.00366 0.00394 0.00408 0.00730 0.00787 0.00823 0.01000 0.01501 0.01592 0.01754 0.01824 0.01937 0.01948 0.01996 0.02055 0.02078 0.02083 0.02094 0.02104 0.02106 0.02114 0.02116 0.02118 0.02131 0.02145 0.02184 0.02602 0.02766 0.03426 0.04140 0.04242 0.04479 0.04669 0.04827 0.05398 0.05460 0.05492 0.05514 0.05525 0.05531 0.05609 0.05611 0.05641 0.05719 0.05779 0.08997 0.09247 0.09330 0.09355 0.12762 0.12818 0.12889 0.13003 0.15612 0.15903 0.15950 0.15986 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.16008 0.16016 0.16028 0.16063 0.16077 0.16116 0.16142 0.16351 0.19871 0.21345 0.21961 0.21999 0.22004 0.22076 0.22108 0.22373 0.22458 0.23010 0.23467 0.23658 0.24528 0.24686 0.24881 0.24990 0.25037 0.25119 0.25361 0.26897 0.27597 0.29307 0.29453 0.29542 0.29784 0.31174 0.31789 0.32049 0.32142 0.32297 0.32338 0.32522 0.32606 0.32753 0.32775 0.32929 0.32995 0.33111 0.33144 0.33397 0.33712 0.34012 0.34072 0.34111 0.34173 0.34197 0.34278 0.34657 0.34772 0.34815 0.34902 0.34976 0.34976 0.35045 0.35073 0.35117 0.35185 0.35799 0.39579 0.40939 0.41301 0.41627 0.41699 0.43125 0.43791 0.44761 0.45298 0.45726 0.45841 0.45964 0.46387 0.47934 0.52555 0.57337 RFO step: Lambda=-2.50200299D-07. 1 2 3 0.00137255 0.00000104 0.00000000 0.00000078 0.00000042 0.00000042 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 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 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 3.57763 3.57731 2.67743 2.78120 2.78152 2.60056 2.83926 2.89289 2.89209 2.84575 2.68288 2.68344 2.69893 2.69816 2.93310 2.08362 2.09639 2.93279 2.08361 2.09784 2.66075 2.07214 2.66119 2.07145 2.91165 2.08704 2.08729 2.91153 2.08714 2.08706 2.68613 2.68574 2.06775 2.06784 2.08748 2.08929 2.08876 2.08930 2.08897 2.08673 2.07726 2.07893 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1.84883 1.84726 1.96325 1.95941 1.92938 1.90970 1.84878 1.84661 1.96208 1.96040 1.92911 2.11226 2.07713 2.09372 2.11227 2.08231 2.08848 2.09813 2.09020 2.09484 2.09811 2.09042 2.09465 2.08403 2.09980 2.09935 3.09355 -0.04370 -0.03508 3.11085 1.47104 -2.71398 -0.66705 -1.68301 0.41515 2.46208 1.46526 -0.67266 -2.71858 -1.66387 2.48139 0.43548 -0.06850 3.11610 3.13511 0.03652 2.16145 -1.03790 -1.03709 2.04674 1.93221 -0.19802 -2.24858 -1.15227 3.00068 0.95012 -2.02691 0.10425 2.15297 1.07493 -3.07710 -1.02837 1.17309 -2.01872 -1.92946 1.16192 3.10649 -0.04979 0.01943 -3.13684 -3.10546 0.02162 -0.01921 3.10787 -3.14023 -0.00224 -0.00280 3.13519 3.14044 0.00387 0.00301 -3.13356 1.01637 3.11525 -1.07865 -3.12115 -1.02227 1.06701 -1.09557 1.00330 3.09258 -3.12621 1.06836 -1.02916 1.01288 -1.07573 3.10993 -1.01294 -3.10154 1.08411 -0.00887 3.13624 -3.13591 0.00920 0.00842 -3.13806 -3.11869 0.01801 -3.12520 -1.07617 1.11324 1.05729 3.10632 -0.98745 -0.97526 1.07377 -3.02001 -3.11147 -1.06248 1.12642 -0.96222 1.08677 -3.00751 1.07038 3.11938 -0.97491 3.10629 -0.02235 0.01390 -3.11474 -3.11243 0.04600 -0.01931 3.13912 -0.00171 -3.13865 3.12681 -0.01013 0.01256 -3.12842 3.13726 -0.00372 -0.00546 3.14055 3.13147 -0.00571 0.00010 3.13729 3.14108 -0.00492 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000020 0.007432 0.001373 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.121081e-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 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 19 20 7 12 13 5 6 8 9 14 10 11 15 16 17 26 27 18 28 29 15 30 16 31 19 32 33 20 34 35 21 22 36 37 38 39 40 41 42 43 44 45 46 47 23 48 24 49 25 50 25 51 52 1.8932 1.893 1.4168 1.4717 1.4719 1.3762 1.5025 1.5308 1.5304 1.5059 1.4197 1.42 1.4282 1.4278 1.5521 1.1026 1.1094 1.552 1.1026 1.1101 1.408 1.0965 1.4082 1.0962 1.5408 1.1044 1.1045 1.5407 1.1045 1.1044 1.4214 1.4212 1.0942 1.0943 1.1046 1.1056 1.1053 1.1056 1.1054 1.1042 1.0992 1.1001 1.0992 1.1002 1.413 1.0963 1.413 1.0967 1.4142 1.0961 1.4144 1.0961 1.0958 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 7 7 12 5 5 6 4 4 9 4 4 10 3 3 15 4 4 4 17 17 26 5 5 5 18 18 28 6 6 15 6 6 16 3 3 3 19 19 32 3 3 3 20 20 34 5 5 21 7 7 10 7 7 11 8 8 8 38 38 39 9 9 9 41 41 42 1 1 1 12 12 44 2 2 2 13 13 46 14 14 23 14 14 24 21 21 25 22 22 25 23 23 24 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 13 13 6 8 8 9 14 14 10 11 11 15 16 16 17 26 27 26 27 27 18 28 29 28 29 29 15 30 30 16 31 31 19 32 33 32 33 33 20 34 35 34 35 35 21 22 22 10 36 36 11 37 37 38 39 40 39 40 40 41 42 43 42 43 43 12 44 45 44 45 45 13 46 47 46 47 47 23 48 48 24 49 49 25 50 50 25 51 51 24 52 52 121.3371 121.3248 117.3337 122.787 123.0261 114.1037 123.8532 122.2793 113.8275 121.0043 122.3656 116.5535 121.4219 121.4306 117.147 112.3405 110.5912 109.3867 109.0223 108.4327 106.896 112.701 110.3404 109.3265 109.0031 108.316 106.9711 122.1747 119.3589 118.4614 122.1411 119.0532 118.8006 110.8367 109.294 111.0881 109.0714 109.9096 106.5258 110.8342 111.0578 109.284 109.9285 109.1256 106.496 121.623 120.198 118.1199 120.9746 120.859 118.1661 120.9996 120.853 118.1468 111.2822 110.6538 110.5407 108.1453 108.0195 108.0847 110.4785 110.6749 111.4272 108.0788 108.0777 107.9838 109.3315 105.9248 105.8257 112.4877 112.2886 110.5575 109.411 105.9149 105.7814 112.4221 112.3505 110.5351 121.0191 119.0112 119.9655 121.0183 119.3096 119.6651 120.2133 119.7619 120.0243 120.2131 119.7733 120.0137 119.4082 120.308 120.2834 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 12 12 13 13 7 7 7 13 13 13 7 7 7 12 12 12 6 6 8 8 5 5 8 8 5 5 5 6 6 6 4 4 4 14 14 14 4 4 9 9 4 4 11 11 4 4 10 10 3 3 16 16 3 3 15 15 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 30 30 6 6 31 31 3 3 3 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 5 5 22 22 5 5 21 21 14 14 48 48 14 14 49 49 21 21 50 50 22 22 51 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 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 15 16 15 16 19 32 33 19 32 33 20 34 35 20 34 35 9 14 9 14 10 11 10 11 17 26 27 17 26 27 18 28 29 18 28 29 21 22 21 22 15 30 15 30 16 31 16 31 10 36 10 36 11 37 11 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 7 36 7 36 7 37 7 37 1 44 45 1 44 45 1 44 45 2 46 47 2 46 47 2 46 47 23 48 23 48 24 49 24 49 25 50 25 50 25 51 25 51 24 52 24 52 23 52 23 177.2822 -2.4828 -1.9376 178.2975 84.3373 -155.4207 -38.1622 -96.413 23.829 141.0875 83.8563 -38.6444 -155.8424 -95.3935 142.1058 24.9078 -3.9104 178.5321 179.6033 2.0458 123.7936 -59.5008 -59.4334 117.2722 110.8407 -11.2209 -128.6943 -65.9235 172.0149 54.5414 -116.0932 6.0148 123.3958 61.6495 -176.2425 -58.8615 67.2057 -115.6454 -110.577 66.5719 178.0004 -2.8335 1.111 -179.723 -177.9367 1.233 -1.0933 178.0764 -179.9256 -0.1283 -0.151 179.6463 179.9425 0.232 0.1679 -179.5426 58.2035 178.469 -61.8278 -178.8481 -58.5826 61.1206 -62.8109 57.4546 177.1578 -179.0709 61.2598 -58.9123 58.0702 -61.5991 178.2288 -57.9821 -177.6514 62.1765 -0.5139 179.6835 -179.6872 0.5102 0.4788 -179.8031 -178.6929 1.0252 -179.0458 -61.6638 63.8159 60.5797 177.9617 -56.5586 -55.8637 61.5183 -173.002 -178.2023 -60.8211 64.6257 -55.0473 62.3339 -172.2193 61.4022 178.7834 -55.7698 177.9933 -1.2655 0.7872 -178.4716 -178.3449 2.6141 -1.0975 179.8615 -0.0925 -179.8297 179.1593 -0.5779 0.7148 -179.2482 179.7524 -0.2105 -0.3139 179.9319 179.4226 -0.3315 0.0067 179.7609 179.9696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 349.1480999999998 AuxInfo=1/0/N:18,17,9,8,25,23,24,21,22,10,11,15,16,19,20,12,13,14,6,7,5,4,1,2,3/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3/rA:52ClClNC3C3C3C3CCC3C3CCC3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s4;s5;s6;s6;s3;s3;s5;s7s10;s7s11;s8;s9;s1s12;s2s13;s14;s14;s21;s22;s23s24;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3029417 0.0713211 0.0638228 -9.95291 -9.95196 -9.94894 -9.90620 -9.90281 -9.90240 -9.90236 -9.90202 -9.90086 -9.90066 -9.90058 -9.89954 -9.89864 -9.89819 -9.89413 -9.89355 -9.88708 -9.88641 -9.87459 -9.87425 -9.17858 -9.17402 -7.00405 -6.99932 -6.99047 -6.99023 -6.98599 -6.98577 -0.88075 -0.80397 -0.79815 -0.78955 -0.78019 -0.74591 -0.70464 -0.69688 -0.68561 -0.67729 -0.67654 -0.67241 -0.64421 -0.62327 -0.58528 -0.58040 -0.56714 -0.55192 -0.54661 -0.54216 -0.53012 -0.52178 -0.49625 -0.47982 -0.45764 -0.45075 -0.43380 -0.43076 -0.42409 -0.41694 -0.41244 -0.40364 -0.40018 -0.39856 -0.39287 -0.38244 -0.38139 -0.38000 -0.37416 -0.37277 -0.36923 -0.36204 -0.36030 -0.34692 -0.34245 -0.33653 -0.33180 -0.32820 -0.32326 -0.32104 -0.31353 -0.31091 -0.30211 -0.30020 -0.28682 -0.27963 -0.27056 -0.26650 -0.26180 -0.26077 -0.25739 -0.25092 -0.23128 -0.22596 -0.21978 -0.19989 -0.17600 -0.04045 -0.03407 -0.03219 -0.02452 -0.00689 -0.00534 0.01226 0.06471 0.06619 0.08314 0.08503 0.09258 0.09688 0.09924 0.10160 0.10214 0.10396 0.11321 0.11751 0.11866 0.12107 0.12342 0.13565 0.13772 0.14290 0.14585 0.15158 0.15267 0.15341 0.15938 0.15981 0.16723 0.16892 0.17343 0.17677 0.17874 0.18383 0.18911 0.19446 0.19914 0.20420 0.20771 0.20930 0.21199 0.21915 0.22129 0.22314 0.23342 0.23478 0.23815 0.24530 0.25331 0.25847 0.26178 0.26507 0.27080 0.27602 0.27759 0.28441 0.28498 0.29668 0.30099 0.31079 0.31149 0.31749 0.32097 0.32313 0.32813 0.33710 0.34411 0.35853 0.35930 0.36266 0.36628 0.36930 0.37237 0.37977 0.38149 0.38756 0.39249 0.40012 0.40416 0.41310 0.41598 0.41954 0.42637 0.42795 0.43840 0.43952 0.44524 0.45148 0.45499 0.45695 0.46234 0.46786 0.47412 0.48481 0.49422 0.49599 0.49970 0.51017 0.52198 0.52793 0.52993 0.53746 0.55317 0.56183 0.57033 0.58032 0.58505 0.59974 0.60219 0.61855 0.62550 0.63303 0.63748 0.64190 0.65211 0.65560 0.66278 0.67461 0.68192 0.69155 0.69975 0.70332 0.71149 0.71700 0.72484 0.75389 0.76538 0.77167 0.78720 0.79752 0.83162 0.85750 0.86776 0.87439 0.87944 0.88724 0.91384 0.92343 0.92642 0.92966 0.93702 0.93975 0.96416 0.97011 0.97642 0.99619 1.01641 1.02947 1.03859 1.04031 1.04704 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0.01111 -0.00237 -0.00293 -0.00004 0.00011 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00005 -0.00116 -0.00003 -0.00001 0.00009 0.00004 0.00223 0.00006 0.00196 0.00140 -0.00062 -0.00067 0.00099 -0.00062 0.00016 0.00006 0.00004 0.00013 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00027 0.00141 -0.00560 0.00246 0.00069 0.00163 -0.00006 0.00180 -0.00003 0.00046 -0.00644 0.00188 -0.00467 0.00374 0.00310 -0.00037 0.00134 0.00374 0.00483 -0.00385 0.00709 0.00896 0.03346 -0.00649 -0.06135 -0.01721 -0.00464 0.05014 -0.03251 0.02602 -0.00368 -0.00131 0.00002 0.03570 0.02009 0.01694 0.00645 0.00805 0.00507 0.02025 -0.09820 -0.02258 -0.01800 -0.00703 0.05599 0.03973 0.04102 0.00919 -0.06520 -0.07523 0.11025 -0.01981 -0.00625 0.03031 -0.00271 0.03613 -0.04867 -0.01528 -0.00941 0.00255 0.00488 0.00046 -0.00077 0.00409 -0.00096 0.00001 -0.00169 0.00233 -0.00174 0.00646 0.00411 0.00203 0.00234 0.02341 0.02570 0.09742 -0.34432 -0.08746 -0.40833 -0.31254 -0.14897 -0.12525 -0.05108 -0.09364 0.02217 0.14651 0.20099 0.29743 0.56545 -0.16966 0.01316 0.00980 0.05482 -0.07653 0.13982 0.40054 -0.15170 -0.12520 -0.11909 0.13029 0.02288 -0.06612 0.15643 0.23648 -0.02632 -0.11416 -0.04708 0.20951 0.05452 0.06013 0.20636 0.03813 0.04512 -0.03928 1.02668 -0.26120 0.03641 -0.27063 -0.53453 0.10817 -0.14091 0.00110 -0.22909 -0.13609 0.32496 0.04366 0.06623 0.12871 0.22210 -0.53856 -0.45804 0.08210 0.49311 -0.55683 -0.18989 -0.83724 -0.45950 1.08428 -0.79704 -0.06453 -0.09625 1.03762 -0.17592 -1.13756 1.25570 1.02697 0.62047 0.23342 -0.67351 -0.29418 -0.47234 0.35034 -0.26415 -0.17491 -0.13056 0.11456 0.11538 -0.13571 0.40973 -0.01066 -0.04794 -0.26485 -0.12427 0.02542 -0.22783 0.18699 -0.13163 0.09067 0.23187 -0.74233 -0.03414 0.45598 -0.17576 0.07551 -0.07698 0.04927 -0.65785 -1.25434 -1.15674 1.06032 2.22867 -0.37894 2.42625 0.24220 0.08641 0.72472 -0.60513 0.34823 -0.10326 -0.13096 0.01280 0.01567 0.01853 0.04311 -0.28290 -0.20645 0.12977 0.30106 0.06959 -0.07422 -0.21400 -0.28734 0.12712 0.18116 -0.02123 -0.04944 0.36357 0.58687 0.79547 -0.05220 -0.17862 0.13473 0.45266 0.18880 0.07798 0.23278 -0.18988 0.17947 0.33141 -0.06353 -0.35403 0.17253 -0.13318 -0.38620 1.07930 -0.49645 -0.47900 0.31676 -1.00726 1.26712 -0.04481 0.53660 0.00876 -1.14175 0.49594 -0.63905 1.03913 0.14096 1.42669 -1.08563 -1.10587 1.96288 1.78640 -0.84982 0.65149 0.21622 -0.29892 -0.91299 -0.00042 -0.22390 -1.92654 0.11880 0.04750 -0.00035 -0.00047 -0.00037 -0.00027 -0.00034 0.00051 -0.00060 0.00007 -0.06035 -0.07771 -0.00916 0.00549 0.07208 -0.00443 -0.02793 0.00478 -0.07348 -0.04243 0.03669 0.03190 0.04933 0.02476 -0.01974 0.02115 -0.00292 -0.05195 0.00682 -0.01947 0.00938 0.03479 0.00076 -0.00010 0.00002 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 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 52 H 1S 2S 1 -0.9568 0.2519 -0.0689 0.9918 -168.0375 -172.1589 -165.0687 0.7477 -2.7862 -3.6610 0.3842 -3.7372 3.3530 0.7477 -2.7862 -3.6610 -414.5534 12.3355 -13.1883 -201.7473 8.7929 -6.1582 -65.9928 -1.4599 -11.6244 2.0758 -17560.1343 -3325.2242 -1438.8707 77.4791 -291.5644 142.6858 -140.4992 -128.1788 -63.5676 -3933.9216 -3208.3601 -758.4451 -146.9033 -73.8241 14.8025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.1480999999998 AuxInfo=1/0/N:18,17,9,8,25,23,24,21,22,10,11,15,16,19,20,12,13,14,6,7,5,4,1,2,3/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3/rA:52ClClNC3C3C3C3CCC3C3CCC3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s4;s5;s6;s6;s3;s3;s5;s7s10;s7s11;s8;s9;s1s12;s2s13;s14;s14;s21;s22;s23s24;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2870591 0.0690228 0.0600568 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= 290 290 290 290 290 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 111289 LenC2= 17870 LenP2D= 53856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 5.49D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 287 288 288 289 289 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1827.52879352463 -1827.67262762413 -0.143834099497 -1827.92605080909 -0.253423184960 -1827.91164592590 0.014404883192 -1827.94732071205 -0.035674786152 -1827.95225659047 -0.004935878419 -1827.95231328585 -0.000056695382 -1827.95236347695 -0.000050191099 -1827.95245080028 -0.000087323330 -1827.95246042424 -0.000009623956 -1827.95245860478 0.000001819455 -1827.95246107889 -0.000002474108 -1827.95246112454 -0.000000045649 -1827.95246112618 -0.000000001644 -1827.95246112638 -0.000000000198 -1827.95246112646 -0.000000000078 -1827.95246112646 0.000000000004 -1827.95246113 17 1.821553123457e+03 -8.968388878428e+03 2.981614883576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329694 IEndB= 329694 NGot= 402653184 MDV= 402442851 LenX= 402442851 LenY= 402340010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.76418365e-01 9.91109170e-02 -2.71042930e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 17 17 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 1 0.018436905 -0.031872001 0.011541152 0.020017983 0.032292038 -0.002679507 0.009089007 0.004910816 0.019218636 0.007723276 0.009730252 0.008314838 -0.007763438 -0.009490911 -0.008815981 -0.009810958 -0.002614672 -0.001413091 0.015140728 -0.002363696 -0.008986322 -0.007060905 0.013956758 0.001822242 0.007953205 -0.013378995 -0.001159114 -0.001250425 0.004774713 -0.000117792 -0.000858361 -0.003898116 0.003569016 -0.005168949 0.004651513 -0.003914633 -0.004526378 -0.005029204 -0.017519236 0.009546504 0.002487026 0.001124254 0.003865787 0.004153387 -0.001870013 0.004565224 -0.004989779 0.001380201 -0.001494066 -0.003602530 0.006611475 -0.000680525 0.003017352 -0.006840168 -0.013811206 0.018185953 -0.013792749 -0.018786001 -0.023093414 0.010474670 0.000196331 0.004060658 -0.001956560 0.000004171 -0.004245529 0.000179751 -0.005932088 0.009187253 -0.002100265 -0.005420724 -0.008955858 0.003133830 -0.010003058 0.000868303 0.001171582 0.000723845 -0.003130465 0.000869672 0.000438772 -0.002041981 -0.000310556 -0.001296345 0.002941351 -0.000177759 -0.000729620 0.001957318 -0.000278698 -0.002076673 0.003200242 -0.000706332 -0.001991705 -0.002706060 0.000798689 -0.004691038 0.000021707 -0.004413567 0.001982214 0.001666303 -0.004872600 0.006306049 -0.003050036 0.006508386 -0.005043667 0.001250297 0.004210345 0.000496914 0.002768276 -0.001160157 0.001203396 -0.003581512 -0.000052961 0.005747540 -0.002683618 0.000775354 -0.001447797 0.002488338 0.006419949 -0.003548369 -0.002331485 -0.001969891 0.001477395 -0.002588735 -0.006322430 0.004135798 0.003292702 0.001992772 -0.005384514 0.002007442 -0.000550591 0.002605296 0.002489722 0.002830484 -0.000959299 0.001133492 0.004087818 0.003056507 -0.001589990 -0.003343401 -0.000116498 -0.000293169 -0.002914504 0.003173418 0.003958732 -0.001209031 0.003190453 -0.004515169 0.000861008 -0.002765550 0.004374624 -0.000963964 -0.002797215 -0.004052727 0.001810943 -0.005661347 0.000273083 0.000704806 0.032292038 0.007325316 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1827.97345051026 -1827.97364900147 -0.000198491215 -1827.97364889052 0.000000110956 -1827.97384248096 -0.000193590439 -1827.97384799674 -0.000005515788 -1827.97384331901 0.000004677730 -1827.97384957515 -0.000006256132 -1827.97384973178 -0.000000156636 -1827.97384973273 -0.000000000949 -1827.97384973311 -0.000000000375 -1827.97384973312 -0.000000000013 -1827.97384973307 0.000000000053 -1827.97384973 12 1.820456623433e+03 -8.879856652304e+03 2.937939132265e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329694 IEndB= 329694 NGot= 402653184 MDV= 402442851 LenX= 402442851 LenY= 402340010 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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 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 V V V V V V V V -100.694291 -100.694266 -14.041816 -9.965155 -9.965113 -9.959329 -9.959308 -9.958052 -9.912418 -9.907948 -9.907694 -9.907598 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15.954028 15.953329 15.954052 15.954472 15.954670 15.955787 15.955698 15.954774 15.956348 15.955322 15.954701 15.954557 15.956979 15.956906 15.957462 15.957393 21.398438 21.398430 20.479987 20.479972 20.497426 20.497430 20.497778 20.497777 1.785317 1.592843 2.231527 1.670635 2.162169 1.533766 1.717807 1.898322 1.585570 1.686029 1.604974 1.571459 1.779049 1.728484 1.652326 1.606167 1.413752 1.442869 1.449128 1.460302 1.420271 1.434070 1.067822 1.224123 1.318536 1.167933 1.173202 1.125282 1.211048 1.261029 1.104898 1.359061 1.279368 1.302120 1.230241 1.330227 1.246005 1.190936 1.119638 1.105227 1.563786 1.376014 1.658985 1.304678 1.338972 1.248796 1.120022 1.281228 1.094615 1.175812 1.222847 1.171844 1.377348 1.338527 1.116593 1.213144 1.561316 1.796879 2.337469 2.266404 2.294030 1.822454 1.147111 1.212928 1.167252 1.354496 1.563117 1.861669 1.610000 1.925013 1.418497 1.768486 2.162318 1.609029 1.151189 1.102061 1.376434 1.224795 1.170999 1.390288 1.310216 1.298300 1.274807 1.333295 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2.876766 2.504381 2.848839 2.414533 2.468726 2.636365 2.670653 2.944210 2.838110 2.644852 2.872361 2.932572 3.010728 2.976064 2.972647 2.900756 2.998019 3.028907 2.966509 2.973322 3.225007 3.001976 2.918248 2.960220 2.941618 2.979850 3.077123 2.849427 2.673543 2.758395 2.730704 2.801884 2.668923 2.706830 2.691704 2.771812 2.740120 2.738464 2.682608 2.731852 2.605315 2.814172 2.799245 2.812291 2.542542 2.728070 2.693154 2.724225 2.956220 2.864600 2.893274 2.746333 2.856558 2.834170 2.884571 2.873238 2.931811 3.004450 4.108406 16.531138 16.521408 16.521922 16.527447 16.557932 16.564093 34.760804 34.768359 57.409952 57.407068 57.408897 57.407367 57.413586 57.406740 57.384731 57.402938 57.408930 57.403711 57.401726 57.387415 57.398556 57.375306 57.389849 57.393792 57.395190 57.401974 57.400679 57.381667 57.405033 57.385733 80.069968 561.709316 561.728073 1.820456623433D+03 PT12249.800S 2018-02-19T11:12:57.000+01:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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 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|52 H 1S|2S 0.74381 1.22407 0.97365 1.01219 1.08006 0.92183 1.79800 1.79134 1.79935 0.22784 0.22825 0.22772 0.86176 0.77817 0.87875 0.85642 0.72329 0.89356 0.74381 1.22406 0.97373 1.01203 1.08133 0.92269 1.79732 1.78908 1.80221 0.22782 0.22836 0.22747 0.85399 0.75045 0.91528 0.83698 0.66596 0.95501 1.15924 0.83098 0.81466 0.77854 0.92550 0.93785 1.18673 0.03813 0.10171 0.40139 1.17434 0.81376 0.74678 0.44203 0.90175 0.80600 0.89462 -0.09626 0.18933 -0.01071 1.17434 0.81377 0.74722 0.44232 0.90053 0.80742 0.89493 -0.10912 0.19292 -0.01479 1.17429 0.81381 0.74964 0.44764 0.91825 0.90114 0.80883 -0.12452 -0.15964 0.13482 1.17439 0.81403 0.76431 0.32977 0.82776 0.93431 0.81744 -0.10380 -0.13275 0.12065 1.17424 0.81411 0.72078 0.69041 0.93044 0.88733 0.86476 0.19867 0.14284 0.10150 1.17424 0.81411 0.72064 0.69277 0.93169 0.88787 0.86300 0.20193 0.14295 0.09857 1.17436 0.81391 0.74996 0.55913 0.92558 0.91604 0.78592 0.10061 0.19236 0.22661 1.17436 0.81388 0.74976 0.55967 0.92552 0.91428 0.78752 0.09609 0.17761 0.24253 1.17434 0.81420 0.73313 0.64686 0.91129 0.82270 0.89400 0.18531 0.05729 0.14120 1.17436 0.81421 0.73327 0.64170 0.90884 0.82346 0.89127 0.20628 0.11820 0.10801 1.17434 0.81377 0.75410 0.45088 0.92168 0.91130 0.77880 -0.14073 -0.14655 0.15955 1.17428 0.81402 0.74510 0.53039 0.92869 0.90644 0.81864 0.07997 0.13090 0.25317 1.17427 0.81402 0.74498 0.53279 0.92824 0.90748 0.81940 0.06929 0.14760 0.24263 1.17423 0.81430 0.72675 0.68475 0.92730 0.89404 0.89740 0.23464 0.18224 0.18893 1.17423 0.81431 0.72694 0.68280 0.92924 0.89486 0.89469 0.23721 0.18266 0.18474 1.17440 0.81407 0.73477 0.76726 0.92068 0.78919 0.91228 0.26673 0.09366 0.15699 1.17435 0.81414 0.73187 0.76494 0.91408 0.79323 0.92908 0.24424 0.11085 0.14325 1.17436 0.81395 0.75220 0.53530 0.92605 0.91803 0.78498 0.07032 0.19430 0.24872 1.17436 0.81396 0.75200 0.53744 0.92507 0.92137 0.78319 0.07416 0.20857 0.23539 1.17439 0.81410 0.75529 0.51090 0.92580 0.92292 0.77273 0.02384 0.11635 0.22080 1.17439 0.81410 0.75524 0.51197 0.92532 0.92128 0.77489 0.02740 0.09490 0.23580 1.17438 0.81414 0.75449 0.52278 0.94015 0.90386 0.77916 0.14800 -0.00452 0.21621 0.51206 0.25422 0.51368 0.26977 0.51185 0.25559 0.51349 0.26813 0.51863 0.23448 0.51851 0.23469 0.51076 0.23952 0.50944 0.24864 0.50980 0.24762 0.50956 0.23893 0.52051 0.24924 0.52072 0.24289 0.51657 0.25201 0.51570 0.26015 0.51537 0.24345 0.51565 0.26036 0.51576 0.25153 0.51576 0.24726 0.50872 0.19948 0.50819 0.21783 0.50750 0.19694 0.51044 0.21819 0.51951 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-0.13374 -0.56364 -0.35297 -0.19331 0.06625 -0.04656 0.13814 -0.08030 -0.14427 0.01772 -0.13970 0.11150 -0.10675 0.16062 -0.12551 -0.45721 0.10587 0.02494 -0.00586 -0.03237 0.46020 -0.22478 -0.97625 0.19143 0.00624 -0.50223 0.12971 -0.08785 0.09750 -0.06759 -0.45618 -0.02381 -0.10180 -0.01630 0.05291 -0.09321 0.32972 0.34098 -0.69462 0.35701 -1.06597 -1.26975 -0.23236 -0.42050 0.36520 -1.09069 -0.63932 -0.02600 0.26681 0.84388 -1.10496 0.97075 1.83912 2.00633 -1.50998 0.82183 0.35640 0.09692 0.50941 -0.39599 -0.48076 0.06384 -0.04107 1.91561 0.95127 0.14683 -0.00030 0.00007 -0.00064 0.00022 -0.00092 -0.00013 -0.00023 0.00008 -0.06317 -0.08325 -0.00576 -0.00117 0.07622 -0.00812 0.03099 -0.03775 -0.05879 -0.02983 -0.00411 0.01402 -0.04747 0.02486 -0.02083 0.00170 -0.03354 -0.05823 0.01521 -0.02346 0.02469 0.01363 0.00121 -0.00002 0.00001 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 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 52 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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 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|52 H 1S|2S 0.74383 1.22404 0.97397 1.01234 1.08141 0.92872 1.79861 1.78633 1.80244 0.22810 0.22903 0.22781 0.86568 0.70966 0.91409 0.89306 0.65844 0.98410 0.74383 1.22404 0.97397 1.01234 1.08140 0.92877 1.79660 1.78854 1.80224 0.22826 0.22886 0.22782 0.84016 0.73776 0.91153 0.85487 0.70123 0.97946 1.15909 0.83119 0.80408 0.73308 0.93795 0.92631 1.22619 0.04328 0.06201 0.45038 1.17441 0.81381 0.74489 0.49020 0.88593 0.81620 0.86510 -0.10611 0.15087 0.01029 1.17441 0.81383 0.74396 0.49803 0.88544 0.81731 0.86564 -0.11445 0.16285 0.01663 1.17433 0.81388 0.74671 0.47120 0.90722 0.90975 0.78847 -0.12027 -0.25526 0.22842 1.17440 0.81408 0.76375 0.33010 0.82131 0.95037 0.79678 -0.09882 -0.19250 0.19809 1.17426 0.81412 0.71979 0.70076 0.93367 0.88832 0.84817 0.20657 0.16033 0.07867 1.17426 0.81412 0.72046 0.69229 0.93088 0.89083 0.84785 0.20546 0.16400 0.07764 1.17439 0.81393 0.74939 0.57764 0.91838 0.93503 0.75541 0.10086 0.18008 0.24329 1.17440 0.81390 0.75008 0.57637 0.92245 0.92977 0.75487 0.09155 0.15863 0.24459 1.17432 0.81424 0.73463 0.63237 0.92724 0.81682 0.89547 0.19633 0.09451 0.10273 1.17432 0.81424 0.73463 0.63245 0.90286 0.84268 0.89383 0.17784 0.11494 0.10312 1.17439 0.81384 0.75102 0.48152 0.91074 0.91222 0.76375 -0.13203 -0.19334 0.20879 1.17430 0.81405 0.74335 0.54711 0.92361 0.90795 0.80719 0.08515 0.09326 0.28149 1.17430 0.81406 0.74322 0.54367 0.91872 0.91305 0.80751 0.06504 0.12193 0.28099 1.17427 0.81433 0.72538 0.68836 0.92322 0.90501 0.86906 0.23155 0.20659 0.15863 1.17426 0.81433 0.72503 0.69099 0.92252 0.90703 0.86890 0.22738 0.20872 0.15893 1.17450 0.81406 0.73721 0.77134 0.92196 0.73057 0.92308 0.25943 0.11363 0.13949 1.17450 0.81407 0.73719 0.77059 0.89082 0.76326 0.92189 0.23725 0.13704 0.13816 1.17440 0.81397 0.75204 0.55274 0.92087 0.91971 0.76730 0.06241 0.18413 0.24533 1.17440 0.81399 0.75124 0.55817 0.91720 0.92444 0.76703 0.07271 0.19674 0.24359 1.17442 0.81414 0.75461 0.52302 0.91782 0.92672 0.75876 0.01694 0.10588 0.24207 1.17442 0.81413 0.75472 0.52625 0.91838 0.92503 0.75937 0.03413 0.07991 0.24492 1.17442 0.81417 0.75429 0.53718 0.93559 0.90486 0.76248 0.14220 -0.01832 0.23775 0.51496 0.23737 0.51445 0.28102 0.51526 0.23826 0.51329 0.28124 0.51683 0.24963 0.51632 0.23503 0.51378 0.23877 0.51256 0.23909 0.51253 0.23849 0.51380 0.23858 0.51810 0.25226 0.51805 0.25193 0.51081 0.26057 0.51154 0.27271 0.51051 0.26888 0.51148 0.27350 0.51055 0.27157 0.51070 0.25657 0.51111 0.19400 0.51076 0.22114 0.51104 0.19431 0.51082 0.22123 0.51593 0.23775 0.51649 0.24795 0.51626 0.25855 0.51630 0.25970 0.51602 0.25648 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 52 Cl Cl 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 H -0.061663 -0.061682 -0.173553 0.154408 0.136366 0.335540 0.442442 -0.524669 -0.517787 -0.448404 -0.416597 -0.388653 -0.390900 0.309114 -0.377450 -0.382507 -0.696404 -0.698082 -0.585272 -0.584763 -0.392901 -0.419494 -0.234375 -0.231268 -0.244628 0.247665 0.204529 0.246472 0.205474 0.233546 0.248644 0.247454 0.248356 0.248979 0.247618 0.229642 0.230022 0.228618 0.215755 0.220604 0.215020 0.217884 0.232724 0.294893 0.268099 0.294649 0.267950 0.246319 0.235560 0.225192 0.224005 0.227507 0.00000 -3.50655322e-01 2.03003722e-02 2.60499343e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8913 0.0516 0.0662 0.8952 -169.1251 -172.2179 -168.2898 -0.6269 -0.9459 -4.7072 0.7525 -2.3403 1.5878 -0.6269 -0.9459 -4.7072 -447.1648 14.9842 -0.5230 -217.5899 -10.6141 5.0266 -69.1053 1.5710 2.9047 -27.0205 -18505.8165 -3328.0198 -1653.3174 -140.9583 -312.6589 48.0909 -578.4856 -249.2170 -471.0730 -4126.6440 -3458.9760 -833.5322 -412.6062 -66.8197 -4.6253 0 -1827.9738497 2.8E-9 3.998E-5 0.5594525,-1.7399247,1.1804721,-0.4661119,-0.7032722,-3.4996686 C01 [X(C22H27Cl2N1)] -0.3506553 0.0203004 0.0260499 @ -0.000074971 0.000122736 -0.000028494 -0.000061689 -0.000095472 0.000013978 0.000007996 0.000011349 0.000043247 0.000045419 0.000076086 0.000023762 -0.000066022 -0.000099760 -0.000043598 -0.000040334 -0.000001797 -0.000030796 0.000018957 -0.000007709 -0.000032506 -0.000070542 0.000080436 0.000061780 0.000067203 -0.000052727 -0.000059828 0.000044255 -0.000001019 0.000017406 0.000035672 0.000001261 -0.000005325 -0.000047642 0.000027725 0.000088257 -0.000018008 0.000001486 -0.000121408 0.000101977 0.000001191 0.000028858 -0.000023218 -0.000009191 0.000010566 0.000011222 0.000006373 0.000002223 -0.000016775 -0.000041521 0.000008903 -0.000001525 0.000029335 0.000005289 0.000091116 -0.000193604 0.000002317 0.000080444 0.000142008 0.000033110 -0.000073858 -0.000003293 0.000004872 -0.000074758 0.000032360 -0.000024017 0.000036068 0.000006250 -0.000000427 0.000027845 -0.000009677 -0.000000065 -0.000005416 0.000003063 0.000004785 0.000038572 -0.000032630 -0.000005051 0.000034539 -0.000020821 0.000004137 -0.000030949 0.000036467 0.000010238 -0.000030438 0.000014551 0.000013587 -0.000000130 0.000007806 -0.000010341 0.000001332 -0.000011435 0.000003371 0.000009890 0.000002254 -0.000060824 -0.000021235 0.000004583 -0.000007311 -0.000004916 -0.000037572 0.000047627 0.000021628 0.000017306 0.000025413 -0.000006130 0.000012158 0.000006006 -0.000011623 -0.000011805 -0.000009193 0.000023677 0.000004896 -0.000000899 -0.000006767 0.000024975 -0.000002294 -0.000002770 -0.000010322 -0.000009247 0.000014187 -0.000021122 -0.000001902 0.000003181 0.000012377 0.000005421 -0.000017454 -0.000004929 0.000003079 0.000006238 0.000000872 -0.000004808 -0.000009440 0.000023273 0.000013866 0.000001043 -0.000005774 -0.000006889 -0.000011894 -0.000039952 -0.000017834 0.000003672 0.000017685 -0.000003661 0.000003593 -0.000014679 0.000006476 0.000005184 0.000007785 0.000000882 0.000001410 -0.000002747 0.000000867 -0.000007814 0.000000911 -0.000003601 349.1480999999998 AuxInfo=1/0/N:18,17,9,8,25,23,24,21,22,10,11,15,16,19,20,12,13,14,6,7,5,4,1,2,3/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3/rA:52ClClNC3C3C3C3CCC3C3CCC3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s4;s5;s6;s6;s3;s3;s5;s7s10;s7s11;s8;s9;s1s12;s2s13;s14;s14;s21;s22;s23s24;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000260695 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H27Cl2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 349.1480999999998 0 1 AuxInfo=1/0/N:18,17,9,8,25,23,24,21,22,10,11,15,16,19,20,12,13,14,6,7,5,4,1,2,3/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3/rA:52ClClNC3C3C3C3CCC3C3CCC3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s4;s5;s6;s6;s3;s3;s5;s7s10;s7s11;s8;s9;s1s12;s2s13;s14;s14;s21;s22;s23s24;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16468.inp" -scrdir="/scratch/" chk=000260695-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 000260695 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 35 35 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 1 34.9688527 34.9688527 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 1.0078250 3 3 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 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 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| 0.000297 0.000067 0.096251 0.023849 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.535457e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2293.4870249749 320 732 320 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C22H27Cl2N 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 0 349.1480999999998 AuxInfo=1/0/N:18,17,9,8,25,23,24,21,22,10,11,15,16,19,20,12,13,14,6,7,5,4,1,2,3/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3/rA:52ClClNC3C3C3C3CCC3C3CCC3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s4;s5;s6;s6;s3;s3;s5;s7s10;s7s11;s8;s9;s1s12;s2s13;s14;s14;s21;s22;s23s24;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2870591 0.0690228 0.0600568 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 111289 LenC2= 17870 LenP2D= 53856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 5.49D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 291 291 291 291 291 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1827.57139422141 -1827.70289796657 -0.131503745160 -1827.94470177072 -0.241803804154 -1827.93378580807 0.010915962652 -1827.96725624394 -0.033470435867 -1827.97374774000 -0.006491496056 -1827.97381020576 -0.000062465766 -1827.97385378304 -0.000043577280 -1827.97375212682 0.000101656221 -1827.97376147284 -0.000009346021 -1827.97375886364 0.000002609202 -1827.97376221688 -0.000003353237 -1827.97376231220 -0.000000095326 -1827.97376231453 -0.000000002326 -1827.97376231475 -0.000000000225 -1827.97376231481 -0.000000000059 -1827.97376231475 0.000000000058 -1827.97376231 17 1.820457052544e+03 -8.879857555261e+03 2.937939715427e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330226 IEndB= 330226 NGot= 402653184 MDV= 402442319 LenX= 402442319 LenY= 402339478 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652340 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= 680000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 6.93D+02 1.41D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 1.18D+02 2.41D+00. 156 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 3.99D-01 5.51D-02. 156 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 1.81D-04 1.05D-03. 91 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 3.45D-08 1.96D-05. 7 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 3.65D-12 1.16D-07. 2 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 2.02D-15 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 724 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 409.614 3.298 256.780 2.612 23.282 183.015 624.839 9.731 484.272 7.618 94.275 315.869 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10225.400S 2018-02-19T11:55:49.000+01:00 -100.69429 -100.69428 -14.04178 -9.96515 -9.96512 -9.95933 -9.95931 -9.95804 -9.91241 -9.90794 -9.90768 -9.90759 -9.90741 -9.90711 -9.90540 -9.90510 -9.90453 -9.90447 -9.90352 -9.90309 -9.90241 -9.89087 -9.88973 -9.87660 -9.87659 -9.17288 -9.17287 -6.99854 -6.99854 -6.98511 -6.98511 -6.98486 -6.98485 -0.88872 -0.78515 -0.78203 -0.77780 -0.76964 -0.73917 -0.70296 -0.70214 -0.68471 -0.67613 -0.67164 -0.66826 -0.64567 -0.62526 -0.59028 -0.58523 -0.56882 -0.55177 -0.54510 -0.53945 -0.53122 -0.51775 -0.49735 -0.48101 -0.46337 -0.44982 -0.43728 -0.43437 -0.42390 -0.41596 -0.40959 -0.40133 -0.39935 -0.39476 -0.39114 -0.38220 -0.37907 -0.37695 -0.37147 -0.36934 -0.36691 -0.36227 -0.35775 -0.34765 -0.34155 -0.33679 -0.33231 -0.32816 -0.31937 -0.31770 -0.31127 -0.30844 -0.30301 -0.29840 -0.29009 -0.28276 -0.27439 -0.26726 -0.26341 -0.25991 -0.25951 -0.25603 -0.22944 -0.22550 -0.22347 -0.20014 -0.17429 -0.04573 -0.04527 -0.03947 -0.03653 -0.03520 -0.02212 0.00303 0.06144 0.06263 0.08144 0.08773 0.09096 0.09188 0.09451 0.10038 0.10137 0.10597 0.10807 0.11183 0.11266 0.11489 0.12585 0.13180 0.13907 0.14060 0.14869 0.14996 0.15217 0.15863 0.16020 0.16401 0.16899 0.17055 0.17386 0.17656 0.18002 0.18148 0.18522 0.18901 0.19236 0.19516 0.19992 0.20466 0.20625 0.21070 0.21561 0.22187 0.22436 0.22827 0.23126 0.23877 0.24534 0.25467 0.25588 0.26048 0.26378 0.27116 0.27219 0.27947 0.28597 0.29269 0.29805 0.30137 0.30798 0.31004 0.31686 0.32064 0.32472 0.32866 0.34549 0.34685 0.34941 0.35106 0.35748 0.36413 0.36614 0.36892 0.37145 0.37919 0.38152 0.38992 0.40005 0.40105 0.40595 0.40849 0.41423 0.41728 0.42437 0.42654 0.43453 0.44046 0.44154 0.44843 0.45306 0.45933 0.46406 0.46923 0.47609 0.48148 0.49501 0.50061 0.51023 0.52689 0.53572 0.54144 0.54441 0.56066 0.57239 0.57849 0.58128 0.58859 0.59575 0.60550 0.61594 0.61975 0.62420 0.62954 0.63718 0.64306 0.65470 0.66914 0.67227 0.68246 0.68678 0.70436 0.70796 0.70960 0.71649 0.72226 0.75032 0.76237 0.78026 0.80389 0.81877 0.85513 0.86806 0.87116 0.88459 0.89157 0.90392 0.91588 0.91797 0.92785 0.93312 0.94522 0.95276 0.96305 0.97016 0.98546 0.99332 1.01331 1.02611 1.03490 1.03834 1.04569 1.06457 1.07421 1.08630 1.09367 1.10162 1.10289 1.10708 1.11093 1.12378 1.14097 1.15023 1.15568 1.16315 1.16791 1.17334 1.18680 1.20380 1.21187 1.22042 1.25074 1.26669 1.29598 1.30934 1.31597 1.34557 1.38874 1.40330 1.43842 1.45614 1.50820 1.51884 1.55582 5.89769 5.89910 5.90006 5.90324 5.91780 5.91875 8.65251 8.66760 22.30947 22.40625 22.47150 22.48246 22.52111 22.55626 22.57093 22.57415 22.58176 22.59561 22.60591 22.61022 22.61267 22.64489 22.66010 22.67999 22.69015 22.71203 22.74584 22.78168 22.79994 22.80167 31.54214 217.52601 217.54310 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 52 Cl Cl 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 H -0.061668 -0.061687 -0.173652 0.154675 0.136271 0.335556 0.442496 -0.524826 -0.517875 -0.448339 -0.416634 -0.388667 -0.390789 0.309213 -0.377431 -0.382558 -0.696427 -0.698098 -0.585189 -0.584779 -0.393032 -0.419446 -0.234291 -0.231231 -0.244702 0.247671 0.204526 0.246476 0.205505 0.233492 0.248677 0.247466 0.248357 0.248961 0.247583 0.229627 0.230046 0.228633 0.215762 0.220611 0.215032 0.217880 0.232743 0.294879 0.268066 0.294660 0.267945 0.246308 0.235528 0.225148 0.223986 0.227541 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 Cl Cl N C C C C C C C C C C C C C C C C C C C C C C -0.061668 -0.061687 -0.173652 0.154675 0.136271 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