Gaussian 09 GINC-KIMIK2106 CBGUSER 000131620 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 375.2481031999997 0 1 AuxInfo=1/0/N:19,18,20,25,26,27,28,10,11,17,12,13,14,15,23,9,29,21,16,24,22,1,8,5,7,6,2,4,3/E:(4,5)(6,7)(8,9)(11,12)/CRV:4.3,5.3,6.3,7.3,15.3,17.3,18.3,19.3,20.3,21.3,23.2,27.1,28.1,29.1/rA:54FO1O1O1NNNN2CCCCCCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s5s10;s5s11;s5;s6s14;s2s9;s7;s17;s18;s19;s7s8s20;s3s6s7;s16;s4s6s8;s23;s23;s25;s26;s1s27s28;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s20;s20;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22691.inp" -scrdir="/scratch/" chk=000131620.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131620 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 19 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R54 R55 R56 R57 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 25 25 26 26 27 27 28 28 29 16 22 24 12 13 14 15 22 24 17 21 22 21 24 10 11 16 30 12 31 32 13 33 34 35 36 37 38 15 39 40 41 42 23 18 43 44 19 45 46 20 47 48 21 49 50 25 26 27 51 28 52 29 53 29 54 1.3393 1.2289 1.2341 1.2324 1.4683 1.4684 1.463 1.4591 1.4087 1.4072 1.4666 1.3807 1.4088 1.2938 1.3745 1.5281 1.5282 1.5013 1.0961 1.531 1.099 1.0969 1.5317 1.0939 1.0988 1.0965 1.0929 1.0971 1.098 1.5216 1.0981 1.0977 1.0967 1.0926 1.4901 1.5174 1.0964 1.0975 1.5152 1.0969 1.0953 1.5147 1.0953 1.0967 1.517 1.0976 1.0963 1.3773 1.3773 1.3948 1.0838 1.3948 1.0857 1.3949 1.086 1.3948 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 12 12 13 15 15 22 17 17 21 21 10 10 10 11 11 16 9 9 9 12 12 31 9 9 9 13 13 33 5 5 5 10 10 35 5 5 5 11 11 37 5 5 5 15 15 39 6 6 6 14 14 41 2 2 9 7 7 7 18 18 43 17 17 17 19 19 45 18 18 18 20 20 47 19 19 19 21 21 49 7 7 8 3 3 6 16 16 25 4 4 6 23 23 27 23 23 28 25 25 29 26 26 29 1 1 27 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 26 26 26 27 27 27 28 28 28 29 29 29 13 14 14 22 24 24 21 22 22 24 11 16 30 16 30 30 12 31 32 31 32 32 13 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 15 39 40 39 40 40 14 41 42 41 42 42 9 23 23 18 43 44 43 44 44 19 45 46 45 46 46 20 47 48 47 48 48 21 49 50 49 50 50 8 20 20 6 7 7 25 26 26 6 8 8 27 51 51 28 52 52 29 53 53 29 54 54 27 28 28 110.9219 110.4393 110.4363 118.4616 117.8686 123.5649 122.1927 116.8111 120.6755 120.3112 111.4929 110.2689 106.1772 111.1843 109.9593 107.5612 112.6807 108.323 111.4929 108.3347 109.7739 105.9513 112.9839 113.1226 107.9859 108.5817 108.0723 105.7274 111.1224 111.0836 112.0139 110.9447 104.2769 107.1441 111.3263 109.7485 110.9153 107.923 109.6765 107.115 110.3427 111.2014 109.5304 110.4573 108.6287 106.5734 111.2343 109.449 105.6995 110.3808 112.6475 107.2345 120.8648 120.0383 119.0969 114.7356 109.1333 106.4105 109.6163 109.9507 106.6543 109.1356 110.0164 109.9393 109.9695 110.4637 107.3009 108.9391 110.2819 110.1048 109.9461 110.1842 107.3757 114.3984 109.8475 109.7475 106.8679 108.9095 106.7644 123.9203 119.1099 116.8985 123.1379 123.1096 113.735 118.7061 118.7232 122.5707 121.8588 120.5402 117.6002 118.7175 123.4831 117.7889 118.7154 122.0245 119.2593 119.9985 120.0549 119.946 120.0016 120.0286 119.9697 120.0066 119.9971 119.9963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 13 13 13 14 14 14 12 12 12 14 14 14 12 12 12 13 13 13 22 22 22 24 24 24 15 15 24 24 15 15 22 22 21 21 21 22 22 22 17 17 22 22 17 17 21 21 24 24 21 21 11 11 11 16 16 16 30 30 30 10 10 10 16 16 16 30 30 30 10 10 11 11 30 30 9 9 9 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 5 5 5 39 39 39 40 40 40 2 2 9 9 7 7 7 43 43 43 44 44 44 17 17 17 45 45 45 46 46 46 18 18 18 47 47 47 48 48 48 19 19 49 49 50 50 16 16 26 26 16 16 25 25 23 23 51 51 23 23 52 52 25 25 53 53 26 26 54 54 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 24 24 24 24 17 17 17 17 17 17 21 21 21 21 22 22 22 22 21 21 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 23 23 23 23 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 10 35 36 10 35 36 11 37 38 11 37 38 15 39 40 15 39 40 14 41 42 14 41 42 3 7 3 7 4 8 4 8 18 43 44 18 43 44 8 20 8 20 3 6 3 6 7 20 4 6 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 2 23 2 23 2 23 5 35 36 5 35 36 5 35 36 5 37 38 5 37 38 5 37 38 6 41 42 6 41 42 6 41 42 25 26 25 26 19 45 46 19 45 46 19 45 46 20 47 48 20 47 48 20 47 48 21 49 50 21 49 50 21 49 50 7 8 7 8 7 8 27 51 27 51 28 52 28 52 29 53 29 53 29 54 29 54 1 28 1 28 1 27 1 27 60.4368 -63.5947 176.6271 -176.784 59.1845 -60.5938 -59.8125 -179.2296 62.6102 177.4066 57.9894 -60.1708 61.6092 -61.3224 -178.8532 -175.3285 61.7399 -55.7909 86.4055 -151.3562 -36.1648 -90.0043 32.234 147.4254 -2.7738 178.7064 173.417 -5.1028 1.3925 -178.9456 -174.8194 4.8425 -22.192 -145.633 99.6325 164.2746 40.8335 -73.901 -174.5091 8.6605 -1.2205 -178.0509 -1.6811 176.8392 -175.3188 3.2015 0.7398 177.6346 177.2527 -2.4139 46.9779 -72.8594 170.9387 -77.0384 163.1243 46.9224 166.7279 46.8907 -69.3112 -46.4344 -170.3161 73.0361 77.0636 -46.8181 -163.4659 -163.9227 72.1956 -44.4522 2.3352 -177.6843 -121.859 58.1215 117.7007 -62.3188 -54.2549 69.8555 -175.1148 65.5756 -170.314 -55.2843 -179.16 -55.0496 59.9801 53.0785 173.5761 -70.0557 179.4209 -60.0814 56.2868 -66.3423 54.1554 170.5236 178.793 57.0955 -62.7383 -57.8419 -179.5393 60.6268 58.711 -62.9865 177.1797 -150.0188 29.8936 30.0005 -150.0871 48.75 -71.9895 170.051 171.9326 51.1931 -66.7665 -71.1276 168.1328 50.1733 -62.077 177.1721 58.8579 58.6913 -62.0597 179.6261 176.9415 56.1905 -62.1237 49.6448 -70.5187 172.3911 170.6016 50.4382 -66.652 -71.2414 168.5951 51.505 -22.9328 160.0162 98.8773 -78.1737 -146.1323 36.8168 179.9208 1.1269 0.012 -178.7819 -179.9242 0.4005 -0.0154 -179.6907 0.0047 -179.734 178.8676 -0.8711 0.0021 -179.9337 179.6866 -0.2492 -179.9349 -0.0174 -0.1959 179.7215 179.9314 0.0139 -0.1327 179.9499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 25200 NPrTT= 128955 LenC2= 18598 LenP2D= 56443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 6.12D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00234 0.00525 0.00589 0.00616 0.00688 0.00834 0.00906 0.01051 0.01128 0.01139 0.01312 0.01368 0.01519 0.01589 0.01694 0.01931 0.02155 0.02157 0.02158 0.02159 0.02201 0.02208 0.02259 0.02261 0.02294 0.02349 0.02841 0.03265 0.03404 0.03608 0.04121 0.04151 0.04347 0.04448 0.04484 0.04536 0.04615 0.04886 0.05010 0.05048 0.05108 0.05312 0.05390 0.05581 0.05716 0.05742 0.05770 0.05927 0.06101 0.06171 0.06268 0.07328 0.07694 0.07874 0.08021 0.08178 0.08419 0.08681 0.08891 0.08982 0.09220 0.09374 0.09440 0.09548 0.09560 0.09886 0.11711 0.12179 0.12358 0.12652 0.12851 0.13862 0.15381 0.15876 0.15948 0.16000 0.16006 0.16606 0.18483 0.18696 0.19016 0.20436 0.21492 0.21839 0.22040 0.23184 0.23880 0.24177 0.24790 0.24960 0.24963 0.24993 0.24999 0.25048 0.25088 0.25535 0.25843 0.27344 0.28071 0.28433 0.29287 0.29418 0.29494 0.29646 0.30096 0.30210 0.30685 0.32405 0.33273 0.33651 0.33815 0.33827 0.33872 0.33944 0.33955 0.33965 0.34011 0.34023 0.34026 0.34047 0.34078 0.34084 0.34099 0.34182 0.34210 0.34234 0.34252 0.34491 0.34615 0.34630 0.34968 0.35060 0.35282 0.35313 0.35387 0.35542 0.35704 0.37008 0.39097 0.40813 0.41744 0.42583 0.42761 0.43783 0.45947 0.46492 0.46937 0.48697 0.49272 0.49911 0.51754 0.66895 0.88202 0.89919 0.91114 RFO step: Lambda=-7.31715107D-08. 1 2 0.00152663 0.00000093 0.00000037 0.00000006 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 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 2.65712 2.39637 2.38282 2.37371 2.81127 2.80061 2.79203 2.80979 2.64841 2.73117 2.83071 2.63890 2.70620 2.50603 2.66139 2.92979 2.95960 2.90326 2.09627 2.91569 2.09156 2.08927 2.91219 2.08965 2.09098 2.10636 2.08870 2.08882 2.11801 2.92770 2.11016 2.08733 2.08030 2.08049 2.85255 2.89969 2.08260 2.09185 2.91321 2.09247 2.08810 2.91213 2.08680 2.09315 2.86993 2.09494 2.08370 2.68820 2.68924 2.66454 2.06728 2.65850 2.06848 2.65700 2.06648 2.65981 2.06670 1.93766 1.97225 1.99064 2.05934 2.05747 2.16549 2.16886 2.00915 2.10359 2.10166 1.91387 1.97489 1.88773 1.93855 1.87655 1.86844 1.98025 1.88406 1.91807 1.89378 1.89786 1.88761 1.95289 1.93969 1.88381 1.91328 1.88658 1.88535 1.93832 1.93839 1.89756 1.90786 1.90403 1.87634 1.92218 1.89357 1.95223 1.90435 1.91566 1.87460 1.92013 1.96005 1.90527 1.90837 1.88697 1.88127 1.95112 1.88106 1.87624 1.90109 1.93231 1.92133 2.12099 2.08365 2.07854 1.95671 1.86743 1.88162 1.95781 1.93129 1.86443 1.92335 1.92294 1.88747 1.91567 1.94245 1.87117 1.90524 1.93781 1.91399 1.91330 1.92588 1.86754 2.00161 1.91620 1.96343 1.86056 1.86482 1.84817 2.15808 2.07951 2.04517 2.16349 2.11688 2.00279 2.15272 2.05633 2.07402 2.09204 2.15739 2.03375 2.10983 2.10482 2.06850 2.11523 2.05725 2.11070 2.06236 2.12667 2.09416 2.05880 2.12907 2.09531 2.06760 2.06946 2.14612 1.03950 -1.08756 3.13456 -2.98162 1.17451 -0.88656 -1.08552 3.11442 1.04977 2.94537 0.86212 -1.20252 1.50479 -0.62510 -2.71044 -2.54366 1.60964 -0.47570 1.66953 -2.52506 -0.45451 -1.42894 0.65966 2.73020 0.00167 3.13647 3.09724 -0.05114 -0.00179 3.13842 -3.09742 0.04280 -0.35686 -2.51023 1.77303 2.84508 0.69170 -1.30822 -3.08609 0.08747 -0.00794 -3.11756 -0.03160 3.11659 -3.11530 0.03289 -0.00206 3.10814 3.12631 -0.01385 0.83810 -1.26124 2.96693 -1.33672 2.84712 0.79211 2.87964 0.78031 -1.27471 -0.87640 -3.02165 1.19717 1.31935 -0.82591 -2.89028 -2.92496 1.21298 -0.85139 0.28351 -2.85910 -1.87784 1.26274 2.36150 -0.78112 -0.92690 1.21786 -3.01811 1.16692 -2.97150 -0.92429 -3.06695 -0.92218 1.12503 1.00989 3.08657 -1.14684 -3.11312 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0.00004 0.00000 0.00004 -0.00007 -0.00019 0.00000 -0.00012 -0.00009 -0.00021 -0.00009 -0.00010 -0.00006 -0.00005 -0.00007 -0.00002 -0.00010 -0.00011 -0.00007 -0.00001 -0.00006 -0.00004 0.00006 0.00001 0.00004 -0.00005 -0.00010 -0.00008 0.00030 0.00032 0.00032 0.00030 0.00032 0.00032 0.00042 0.00045 0.00044 0.00028 0.00034 0.00040 0.00046 -0.00024 -0.00025 -0.00021 -0.00023 -0.00025 -0.00020 -0.00021 -0.00023 -0.00019 0.00014 0.00013 0.00014 0.00016 0.00016 0.00016 0.00012 0.00011 0.00012 0.00021 0.00015 0.00010 0.00019 0.00013 0.00008 0.00018 0.00012 0.00007 -0.00049 0.00017 -0.00046 0.00020 -0.00040 0.00026 0.00004 0.00017 -0.00002 0.00011 -0.00001 -0.00005 0.00005 0.00001 0.00000 -0.00003 -0.00012 -0.00016 -0.00006 -0.00006 -0.00002 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00003 0.00004 0.00003 0.00004 0.00017 0.00000 -0.00001 -0.00003 -0.00003 -0.00008 -0.00004 0.00004 0.00000 0.00004 0.00006 -0.00010 0.00000 0.00003 -0.00005 0.00005 -0.00019 -0.00001 0.00000 0.00002 0.00008 0.00000 0.00002 0.00001 0.00004 -0.00004 0.00002 0.00002 -0.00004 0.00003 -0.00008 0.00002 0.00001 0.00002 0.00007 -0.00005 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00010 -0.00006 0.00009 -0.00001 0.00002 -0.00001 -0.00005 0.00001 -0.00001 0.00001 0.00010 -0.00007 0.00022 -0.00001 -0.00003 0.00004 0.00002 -0.00002 0.00002 0.00000 -0.00003 -0.00017 -0.00004 0.00019 -0.00007 0.00013 0.00002 0.00001 0.00008 -0.00005 0.00003 -0.00010 0.00015 0.00005 0.00003 -0.00004 -0.00011 -0.00009 -0.00004 0.00002 0.00002 0.00000 -0.00004 0.00004 -0.00009 0.00000 0.00007 -0.00008 0.00010 0.00000 -0.00022 0.00002 0.00008 0.00012 -0.00001 0.00001 0.00010 -0.00006 0.00003 -0.00001 0.00001 -0.00008 -0.00009 -0.00001 0.00010 0.00006 -0.00002 -0.00007 -0.00001 0.00008 -0.00004 0.00006 0.00001 -0.00002 -0.00003 0.00001 -0.00004 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00007 0.00003 -0.00005 0.00004 -0.00002 0.00007 0.00003 -0.00001 -0.00003 0.00001 0.00003 -0.00004 -0.00017 0.00005 0.00013 0.00001 0.00004 -0.00004 -0.00005 0.00008 -0.00003 -0.00007 0.00006 0.00002 -0.00005 0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00003 -0.00004 0.00006 0.00002 0.00003 -0.00004 0.00035 0.00037 0.00029 0.00006 0.00021 0.00017 -0.00011 0.00004 0.00000 0.00147 0.00146 0.00138 0.00174 0.00173 0.00165 -0.00015 -0.00014 -0.00024 -0.00019 -0.00018 -0.00028 -0.00024 -0.00006 -0.00020 -0.00002 0.00038 0.00043 0.00035 0.00039 -0.00002 -0.00003 0.00006 -0.00028 -0.00029 -0.00019 -0.00009 0.00048 0.00018 0.00074 0.00015 -0.00003 -0.00010 -0.00027 0.00023 -0.00033 -0.00044 -0.00049 -0.00008 -0.00003 0.00003 -0.00018 -0.00013 -0.00007 -0.00021 -0.00016 -0.00010 0.00006 -0.00003 0.00003 -0.00004 -0.00013 -0.00007 0.00017 0.00008 0.00014 -0.00085 -0.00058 -0.00084 -0.00057 -0.00092 -0.00065 0.00006 0.00006 0.00009 0.00005 0.00005 0.00008 -0.00008 -0.00008 -0.00005 -0.00008 -0.00019 -0.00018 0.00006 -0.00005 -0.00005 -0.00014 -0.00024 -0.00024 0.00040 0.00042 0.00051 0.00036 0.00038 0.00047 0.00043 0.00045 0.00055 0.00103 0.00107 0.00077 0.00081 -0.00030 -0.00032 -0.00026 -0.00029 -0.00031 -0.00026 -0.00030 -0.00032 -0.00026 0.00015 0.00014 0.00013 0.00020 0.00018 0.00018 0.00013 0.00012 0.00011 0.00028 0.00025 0.00017 0.00028 0.00025 0.00016 0.00027 0.00023 0.00015 -0.00059 -0.00007 -0.00056 -0.00004 -0.00047 0.00006 0.00002 0.00018 -0.00002 0.00014 -0.00002 -0.00004 0.00002 0.00000 0.00001 -0.00007 -0.00014 -0.00022 -0.00001 -0.00006 0.00001 -0.00004 -0.00001 0.00000 0.00007 0.00007 0.00000 0.00000 0.00006 0.00006 2.65730 2.39637 2.38280 2.37367 2.81124 2.80054 2.79198 2.80984 2.64841 2.73121 2.83077 2.63880 2.70620 2.50607 2.66134 2.92984 2.95941 2.90325 2.09627 2.91571 2.09164 2.08926 2.91221 2.08967 2.09103 2.10633 2.08871 2.08884 2.11796 2.92773 2.11008 2.08734 2.08031 2.08051 2.85262 2.89964 2.08262 2.09185 2.91323 2.09247 2.08811 2.91214 2.08681 2.09316 2.86994 2.09495 2.08367 2.68810 2.68917 2.66463 2.06727 2.65852 2.06847 2.65696 2.06649 2.65980 2.06671 1.93775 1.97218 1.99087 2.05934 2.05744 2.16554 2.16888 2.00913 2.10361 2.10166 1.91384 1.97472 1.88769 1.93874 1.87648 1.86856 1.98027 1.88407 1.91815 1.89372 1.89789 1.88752 1.95304 1.93974 1.88384 1.91324 1.88647 1.88526 1.93827 1.93841 1.89758 1.90786 1.90399 1.87638 1.92210 1.89356 1.95231 1.90427 1.91576 1.87460 1.91992 1.96006 1.90535 1.90850 1.88696 1.88129 1.95122 1.88100 1.87627 1.90108 1.93232 1.92125 2.12091 2.08364 2.07864 1.95677 1.86741 1.88154 1.95780 1.93137 1.86439 1.92342 1.92295 1.88745 1.91565 1.94246 1.87113 1.90526 1.93779 1.91401 1.91331 1.92584 1.86754 2.00155 1.91623 1.96338 1.86061 1.86480 1.84824 2.15811 2.07950 2.04514 2.16350 2.11691 2.00275 2.15255 2.05638 2.07415 2.09204 2.15743 2.03371 2.10978 2.10491 2.06846 2.11516 2.05730 2.11071 2.06231 2.12670 2.09418 2.05878 2.12907 2.09533 2.06758 2.06942 2.14618 1.03952 -1.08752 3.13452 -2.98127 1.17488 -0.88627 -1.08546 3.11463 1.04995 2.94526 0.86216 -1.20252 1.50626 -0.62364 -2.70906 -2.54192 1.61137 -0.47405 1.66938 -2.52520 -0.45476 -1.42913 0.65948 2.72992 0.00143 3.13641 3.09704 -0.05116 -0.00141 3.13885 -3.09707 0.04319 -0.35688 -2.51027 1.77310 2.84480 0.69142 -1.30841 -3.08618 0.08795 -0.00776 -3.11682 -0.03145 3.11656 -3.11540 0.03261 -0.00184 3.10782 3.12587 -0.01434 0.83802 -1.26128 2.96696 -1.33690 2.84699 0.79204 2.87944 0.78014 -1.27480 -0.87634 -3.02168 1.19719 1.31931 -0.82604 -2.89035 -2.92478 1.21305 -0.85125 0.28266 -2.85969 -1.87867 1.26217 2.36057 -0.78177 -0.92684 1.21792 -3.01802 1.16697 -2.97145 -0.92421 -3.06702 -0.92226 1.12498 1.00981 3.08638 -1.14702 -3.11307 -1.03650 1.01329 -1.06216 1.01440 3.06419 -3.09174 1.11469 -1.00023 -0.93152 -3.00827 1.15999 1.11229 -0.96446 -3.07938 -3.02576 0.09964 0.11657 -3.04122 0.85053 -1.26595 2.97734 2.95223 0.83575 -1.20415 -1.25076 2.91595 0.87605 -1.09039 3.08156 1.02143 1.03044 -1.08080 -3.14093 3.09892 0.98768 -1.07245 0.81890 -1.27504 2.95476 2.94500 0.85106 -1.20233 -1.28568 2.90356 0.85017 -0.32628 2.84575 1.79828 -1.31287 -2.51464 0.65739 3.12427 -0.00811 -0.00097 -3.13335 -3.12898 0.00767 -0.00283 3.13382 0.00398 -3.13698 3.13655 -0.00442 0.00341 -3.14034 -3.13309 0.00635 3.13980 -0.00342 -0.00241 3.13756 3.13972 -0.00024 0.00024 -3.13972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000011 0.005985 0.001527 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.211365e-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 R54 R55 R56 R57 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 25 25 26 26 27 27 28 28 29 16 22 24 12 13 14 15 22 24 17 21 22 21 24 10 11 16 30 12 31 32 13 33 34 35 36 37 38 15 39 40 41 42 23 18 43 44 19 45 46 20 47 48 21 49 50 25 26 27 51 28 52 29 53 29 54 1.4061 1.2681 1.2609 1.2561 1.4877 1.482 1.4775 1.4869 1.4015 1.4453 1.4979 1.3964 1.4321 1.3261 1.4083 1.5504 1.5662 1.5363 1.1093 1.5429 1.1068 1.1056 1.5411 1.1058 1.1065 1.1146 1.1053 1.1054 1.1208 1.5493 1.1167 1.1046 1.1008 1.1009 1.5095 1.5344 1.1021 1.107 1.5416 1.1073 1.105 1.541 1.1043 1.1076 1.5187 1.1086 1.1026 1.4225 1.4231 1.41 1.094 1.4068 1.0946 1.406 1.0935 1.4075 1.0936 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 12 12 13 15 15 22 17 17 21 21 10 10 10 11 11 16 9 9 9 12 12 31 9 9 9 13 13 33 5 5 5 10 10 35 5 5 5 11 11 37 5 5 5 15 15 39 6 6 6 14 14 41 2 2 9 7 7 7 18 18 43 17 17 17 19 19 45 18 18 18 20 20 47 19 19 19 21 21 49 7 7 8 3 3 6 16 16 25 4 4 6 23 23 27 23 23 28 25 25 29 26 26 29 1 1 27 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 26 26 26 27 27 27 28 28 28 29 29 29 13 14 14 22 24 24 21 22 22 24 11 16 30 16 30 30 12 31 32 31 32 32 13 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 15 39 40 39 40 40 14 41 42 41 42 42 9 23 23 18 43 44 43 44 44 19 45 46 45 46 46 20 47 48 47 48 48 21 49 50 49 50 50 8 20 20 6 7 7 25 26 26 6 8 8 27 51 51 28 52 52 29 53 53 29 54 54 27 28 28 111.0195 113.0018 114.0555 117.9917 117.8844 124.0737 124.2668 115.1157 120.5269 120.4163 109.6565 113.1528 108.1592 111.0709 107.5187 107.0535 113.4598 107.9487 109.8973 108.5055 108.7394 108.1523 111.8923 111.1362 107.9344 109.6228 108.0932 108.0227 111.0573 111.0614 108.7221 109.3123 109.0927 107.5064 110.1329 108.4935 111.8548 109.1114 109.7594 107.4066 110.0156 112.3025 109.1639 109.3418 108.1155 107.789 111.791 107.7765 107.5004 108.9245 110.7133 110.0839 121.524 119.3845 119.0915 112.1115 106.9961 107.8088 112.1744 110.6549 106.8241 110.2 110.1762 108.1441 109.7599 111.2941 107.2104 109.1621 111.0284 109.6638 109.6239 110.3446 107.0019 114.684 109.79 112.496 106.6024 106.8465 105.8924 123.6489 119.1474 117.1798 123.9589 121.2884 114.7515 123.3418 117.819 118.8328 119.865 123.6094 116.5256 120.8845 120.5974 118.5161 121.1939 117.8716 120.9339 118.1643 121.8492 119.9865 117.9603 121.9869 120.0527 118.465 118.5713 122.9636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 13 13 13 14 14 14 12 12 12 14 14 14 12 12 12 13 13 13 22 22 22 24 24 24 15 15 24 24 15 15 22 22 21 21 21 22 22 22 17 17 22 22 17 17 21 21 24 24 21 21 11 11 11 16 16 16 30 30 30 10 10 10 16 16 16 30 30 30 10 10 11 11 30 30 9 9 9 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 5 5 5 39 39 39 40 40 40 2 2 9 9 7 7 7 43 43 43 44 44 44 17 17 17 45 45 45 46 46 46 18 18 18 47 47 47 48 48 48 19 19 49 49 50 50 16 16 26 26 16 16 25 25 23 23 51 51 23 23 52 52 25 25 53 53 26 26 54 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 24 24 24 24 17 17 17 17 17 17 21 21 21 21 22 22 22 22 21 21 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 23 23 23 23 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 10 35 36 10 35 36 11 37 38 11 37 38 15 39 40 15 39 40 14 41 42 14 41 42 3 7 3 7 4 8 4 8 18 43 44 18 43 44 8 20 8 20 3 6 3 6 7 20 4 6 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 2 23 2 23 2 23 5 35 36 5 35 36 5 35 36 5 37 38 5 37 38 5 37 38 6 41 42 6 41 42 6 41 42 25 26 25 26 19 45 46 19 45 46 19 45 46 20 47 48 20 47 48 20 47 48 21 49 50 21 49 50 21 49 50 7 8 7 8 7 8 27 51 27 51 28 52 28 52 29 53 29 53 29 54 29 54 1 28 1 28 1 27 1 59.5592 -62.3123 179.597 -170.834 67.2945 -50.7962 -62.1956 178.4429 60.1476 168.7576 49.3961 -68.8992 86.218 -35.8154 -155.2966 -145.741 92.2256 -27.2557 95.6571 -144.6751 -26.0416 -81.8723 37.7955 156.4291 0.0955 179.7062 177.459 -2.9303 -0.1027 179.8184 -177.4688 2.4523 -20.4463 -143.8258 101.5873 163.0111 39.6316 -74.9553 -176.8202 5.0116 -0.4547 -178.6229 -1.8105 178.5673 -178.4936 1.8842 -0.1182 178.0834 179.1242 -0.7937 48.0194 -72.2638 169.9926 -76.5886 163.1282 45.3846 164.9915 44.7082 -73.0353 -50.2139 -173.1279 68.5925 75.5929 -47.3211 -165.6006 -167.5876 69.4984 -48.7812 16.2439 -163.8144 -107.5922 72.3495 135.3037 -44.7546 -53.1076 69.7782 -172.9249 66.8596 -170.2546 -52.9577 -175.723 -52.8373 64.4597 57.8627 176.8473 -65.7088 -178.3687 -59.3841 58.0598 -60.8497 58.1349 175.5788 -177.1668 63.8432 -57.3382 -53.3928 -172.3829 66.4357 63.7048 -55.2852 -176.4666 -173.4223 5.6474 6.6347 -174.2956 48.749 -72.5151 170.6042 169.167 47.9029 -68.9778 -71.6459 167.09 50.2093 -62.4834 176.5526 58.5157 59.0286 -61.9354 -179.9723 177.5473 56.5833 -61.4535 46.9036 -73.0687 169.2856 168.7202 48.748 -68.8977 -73.6797 166.3481 48.7024 -18.6607 163.0534 103.0661 -75.2198 -144.0515 37.6626 179.0061 -0.475 -0.0548 -179.5358 -179.276 0.4416 -0.1631 179.5545 0.2276 -179.732 179.7192 -0.2403 0.196 -179.9245 -179.513 0.3665 179.8977 -0.1958 -0.142 179.7645 179.8926 -0.0138 0.0107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 375.2481031999997 AuxInfo=1/0/N:19,18,20,25,26,27,28,10,11,17,12,13,14,15,23,9,29,21,16,24,22,1,8,5,7,6,2,4,3/E:(4,5)(6,7)(8,9)(11,12)/CRV:4.3,5.3,6.3,7.3,15.3,17.3,18.3,19.3,20.3,21.3,23.2,27.1,28.1,29.1/rA:54FO1O1O1NNNN2CCCCCCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s5s10;s5s11;s5;s6s14;s2s9;s7;s17;s18;s19;s7s8s20;s3s6s7;s16;s4s6s8;s23;s23;s25;s26;s1s27s28;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s20;s20;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4000325 0.0517393 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0.00003 0.00046 0.00019 0.00037 0.00022 0.02244 0.00012 0.00001 0.00763 0.00021 0.00000 0.00002 -0.00118 -0.00233 0.00009 -0.00055 -0.00335 0.00869 0.00845 -0.00357 0.00353 -0.00534 0.00415 -0.00889 0.00699 -0.00946 0.01288 -0.00368 0.00079 -0.00867 0.00366 -0.01447 -0.00290 -0.00890 0.00732 0.00083 0.01236 0.02045 -0.02281 0.00014 -0.01903 0.02112 0.00991 0.04583 -0.07518 0.00089 0.03078 0.03269 -0.08739 0.00518 -0.02508 -0.01885 0.00585 0.01099 0.00459 0.05582 0.04379 0.06236 0.00411 -0.07286 -0.02359 -0.01027 0.01400 -0.01329 0.00193 -0.07073 -0.01235 0.07432 -0.00683 -0.00159 0.03986 0.00673 0.01337 0.00128 -0.00341 -0.00303 0.00884 -0.00036 0.00016 -0.00031 -0.02927 0.01544 -0.02914 0.00063 -0.00964 -0.00081 0.02956 0.02108 -0.40387 0.15053 0.07423 -0.10242 0.20156 0.10551 0.11226 0.24288 -0.10703 0.03555 0.01775 0.06444 0.11223 0.30556 0.23985 -0.15506 0.32817 0.25308 0.51468 -0.21530 0.16837 -0.19249 -0.05366 0.06443 0.11478 -0.45647 0.03084 -0.03319 0.03668 0.00356 -0.00531 -0.01902 0.09179 -0.19576 0.10143 -0.00886 0.11954 0.37936 0.01363 0.26678 -0.02108 -0.22080 0.43499 -0.03175 0.43355 0.23826 0.28924 -0.39461 -0.09008 -0.07625 0.35767 -0.49891 -0.00043 0.19427 -0.01354 0.48766 -0.41171 -0.84405 -0.92627 -0.66307 -0.38390 -0.38528 0.00042 -0.16702 0.49213 0.13882 0.59100 -0.28532 -0.39461 -0.12956 1.23565 0.74998 -0.11684 -0.14467 0.90637 -0.20434 0.88280 -0.47572 0.89023 0.66602 0.26905 -0.66806 -0.43830 0.05298 -0.76185 0.43729 -0.70788 -0.40805 0.04621 -0.09388 -0.15300 0.01574 0.24103 -0.17299 -0.17358 -0.14605 -0.37346 0.06511 -0.25152 0.35202 -0.17182 -0.67999 -0.02304 -0.11219 -0.19764 0.95533 0.03076 0.50044 -0.06227 0.36190 -0.09492 -0.10964 0.17201 0.01164 -0.06836 -1.95742 1.59635 -1.03005 0.24329 0.04003 1.06274 -0.91748 -0.01638 -0.64692 0.27840 1.69145 -0.49718 -0.34516 -0.02413 0.62457 -0.32126 -0.20795 -0.20085 0.55255 0.49659 -0.38956 0.04959 -0.25617 0.11337 -0.06202 0.14291 -0.25662 -0.60618 0.66336 0.47058 -0.08330 0.22233 0.16224 0.25975 -0.62857 0.48211 -0.29743 0.00236 -0.61740 0.03884 0.05893 0.74347 0.38392 -0.68432 0.06592 -0.43020 0.00612 -0.09388 -0.10746 0.00996 -0.08876 -1.08481 -1.75497 -1.53597 -0.64019 0.28778 0.12490 -0.11193 -1.49084 -1.50780 0.08080 0.83871 -1.48950 1.06050 -0.05815 -0.43475 -0.22820 -0.54312 0.17430 0.97286 -1.83626 0.80277 -0.22155 -0.17279 1.84461 0.33521 1.00722 0.37765 0.20664 -0.05701 0.04552 0.04064 -0.01139 0.12745 -0.08715 0.00523 0.00103 0.00018 -0.06586 -0.00613 -0.02163 0.14778 -0.02931 -0.02730 -0.02218 0.01759 -0.01200 0.01866 -0.01464 0.01373 -0.03848 0.01829 -0.01758 0.01093 0.07178 0.00061 0.00022 -0.00103 0.00019 0.00117 -0.00092 -0.00089 -0.00971 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 2.4886 -3.4395 -0.3997 4.2642 -135.3676 -171.0993 -180.2267 -40.2215 -11.4505 -13.9988 26.8636 -8.8681 -17.9955 -40.2215 -11.4505 -13.9988 333.9935 -66.0193 6.5186 -55.8795 -87.9396 -63.9594 0.7409 3.5935 -21.8702 -40.0495 -21949.6159 -2255.7352 -1280.6817 -1446.9260 37.0958 31.2226 -61.6831 -45.6604 -31.6890 -4101.9799 -4355.1406 -626.5814 -90.2949 -102.5348 -68.8780 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.2481031999997 AuxInfo=1/0/N:19,18,20,25,26,27,28,10,11,17,12,13,14,15,23,9,29,21,16,24,22,1,8,5,7,6,2,4,3/E:(4,5)(6,7)(8,9)(11,12)/CRV:4.3,5.3,6.3,7.3,15.3,17.3,18.3,19.3,20.3,21.3,23.2,27.1,28.1,29.1/rA:54FO1O1O1NNNN2CCCCCCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s5s10;s5s11;s5;s6s14;s2s9;s7;s17;s18;s19;s7s8s20;s3s6s7;s16;s4s6s8;s23;s23;s25;s26;s1s27s28;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s20;s20;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5043387 0.0450070 0.0441279 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= 310 310 310 310 310 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 25200 NPrTT= 128955 LenC2= 18041 LenP2D= 54772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 6.68D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 306 306 306 309 310 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1357.39430792335 -1357.53063067324 -0.136322749890 -1357.71635597235 -0.185725299111 -1354.80245333033 2.913902642025 -1357.67195103498 -2.869497704655 -1357.86252728209 -0.190576247115 -1358.00966542818 -0.147138146083 -1358.03902449571 -0.029359067532 -1358.04246179455 -0.003437298843 -1358.04294217827 -0.000480383713 -1358.04298043657 -0.000038258306 -1358.04299073637 -0.000010299796 -1358.04288542987 0.000105306494 -1358.04288558460 -0.000000154731 -1358.04288601334 -0.000000428739 -1358.04288633206 -0.000000318713 -1358.04288638083 -0.000000048777 -1358.04288638238 -0.000000001548 -1358.04288638265 -0.000000000270 -1358.04288638271 -0.000000000053 -1358.04288638266 0.000000000042 -1358.04288638 21 1.353639045729e+03 -8.511762691001e+03 3.129737442305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1700485393. IVT= 370218 IEndB= 370218 NGot= 2818572288 MDV= 1137912636 LenX= 1137912636 LenY= 1137796595 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57970 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.79091084e-01 -1.35322262e+00 -1.57255846e-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 52 53 54 9 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.038146782 -0.015421022 0.025227740 0.022123874 -0.037263860 -0.035443283 -0.016890334 -0.019051220 -0.023844885 -0.021632471 0.034164103 0.012654236 0.004116274 0.007020193 0.002349761 0.003802787 -0.007848821 -0.006200347 0.007469560 -0.001161138 -0.002327272 0.013642942 0.009220528 0.014869290 0.000720739 0.004367343 -0.008657725 0.003399613 0.006800762 0.001409132 0.004835482 0.011604120 0.009838286 -0.010130358 0.008167115 -0.011400281 -0.005570819 0.009058971 -0.000807073 0.000442409 0.006752726 0.004792132 0.002216845 0.001540478 -0.009886399 -0.018835079 0.012006245 0.019247176 -0.006597072 -0.016580755 -0.011071666 0.000885231 0.000938689 -0.000612477 0.007712823 -0.004302870 0.001158663 -0.002382591 0.001346789 0.004719883 0.024014759 -0.013242735 0.001118038 0.003563300 0.020359847 0.018247984 0.034970306 0.019275921 -0.020479676 0.004920712 -0.001138180 0.002264884 -0.024446701 0.008834509 0.013717307 -0.008596729 -0.023942838 0.007551486 -0.014299900 0.011670364 0.005397656 -0.001003881 -0.018005562 0.003321513 0.033617472 0.014060560 -0.022209508 -0.008617400 0.005607433 0.002498094 0.002314620 0.005675787 0.002178420 -0.002198108 -0.005045393 -0.002938792 -0.006514829 -0.003988134 0.002027595 0.002486229 0.005572959 0.000622859 -0.002025275 -0.011868769 -0.002161396 0.009008964 0.001265190 0.000501704 0.004020806 0.001405453 0.004568118 -0.001603302 -0.015795221 -0.000303676 0.001542243 -0.013930134 -0.003570672 0.000351063 0.003906677 0.005101751 0.001515202 0.002787811 0.004769083 -0.003802147 -0.003943152 -0.004325359 -0.004904170 0.002061432 -0.003255920 -0.002856722 -0.007287924 0.001399459 0.004196730 0.003347613 -0.004394175 -0.002193487 -0.005750183 -0.003546808 0.005704336 -0.001237622 0.002868150 -0.002905518 -0.004696411 0.004440800 0.004195463 0.004555418 -0.002876209 -0.002642176 0.006269293 0.002729174 0.003760099 0.005264962 -0.002127971 0.005142598 -0.000131090 -0.004198746 -0.005642728 0.002576435 0.002578220 -0.002254907 -0.005852690 0.002471721 0.038146782 0.011388627 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1358.07610705640 -1358.07615176401 -0.000044707612 -1358.07615177804 -0.000000014026 -1358.07615197050 -0.000000192468 -1358.07615205677 -0.000000086267 -1358.07615206545 -0.000000008677 -1358.07615206573 -0.000000000287 -1358.07615206582 -0.000000000088 -1358.07615206582 0.000000000005 -1358.07615207 9 1.351612719292e+03 -8.375713742883e+03 3.063121117119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1700485393. IVT= 370218 IEndB= 370218 NGot= 2818572288 MDV= 1137912636 LenX= 1137912636 LenY= 1137796595 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57970 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 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 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 V V V V V V V V V V V V V V -24.286907 -18.761259 -18.757138 -18.744742 -14.082145 -14.064200 -14.006796 -13.983620 -10.053410 -10.032487 -10.016007 -10.008513 -9.992108 -9.960484 -9.937646 -9.934122 -9.933385 -9.932500 -9.930365 -9.929971 -9.928430 -9.926420 -9.923648 -9.917141 -9.917122 -9.916546 -9.906098 -9.903218 -9.892269 -1.115967 -1.002018 -0.966020 -0.952363 -0.924163 -0.869627 -0.841745 -0.836330 -0.806321 -0.761147 -0.739987 -0.711618 -0.707287 -0.706131 -0.685399 -0.678614 -0.636849 -0.615575 -0.606731 -0.604233 -0.583621 -0.578507 -0.562743 -0.551945 -0.546821 -0.528963 -0.517909 -0.500026 -0.478625 -0.475777 -0.462767 -0.452553 -0.445767 -0.437785 -0.431119 -0.425170 -0.420387 -0.419235 -0.416719 -0.408228 -0.405858 -0.403561 -0.402326 -0.398953 -0.392248 -0.384721 -0.383295 -0.373715 -0.371425 -0.365127 -0.363427 -0.361734 -0.349577 -0.348632 -0.346268 -0.337642 -0.333920 -0.325219 -0.321150 -0.319071 -0.318609 -0.315942 -0.308872 -0.304560 -0.299948 -0.297713 -0.280192 -0.272769 -0.254402 -0.249843 -0.241679 -0.238427 -0.233251 -0.232219 -0.218283 -0.205731 -0.159033 -0.101943 -0.083699 -0.063701 -0.047369 -0.016666 0.037214 0.039352 0.057020 0.066879 0.071927 0.078609 0.082426 0.087441 0.088851 0.093029 0.098845 0.101277 0.105679 0.111963 0.116262 0.119677 0.120381 0.128229 0.130117 0.132588 0.135280 0.139490 0.143118 0.145974 0.147530 0.151433 0.152982 0.157456 0.160847 0.164434 0.166168 0.170281 0.175698 0.181034 0.182653 0.186593 0.189700 0.190952 0.195230 0.201034 0.204881 0.208652 0.210594 0.217899 0.218525 0.221530 0.230014 0.231241 0.240623 0.246732 0.252947 0.256834 0.260308 0.265651 0.266411 0.267126 0.272250 0.279895 0.282730 0.286632 0.288989 0.297389 0.304537 0.306401 0.310304 0.315669 0.321471 0.324394 0.331006 0.335690 0.338330 0.340220 0.345139 0.346332 0.353887 0.358380 0.359845 0.361886 0.367273 0.371043 0.376617 0.379239 0.385012 0.393130 0.396156 0.403718 0.404720 0.407916 0.410110 0.415543 0.425403 0.432032 0.436219 0.441859 0.445011 0.457267 0.458549 0.469607 0.477436 0.478066 0.485364 0.489532 0.494124 0.499007 0.503455 0.509016 0.515004 0.515394 0.524751 0.530146 0.533232 0.551966 0.565459 0.572426 0.587752 0.604927 0.612638 0.617078 0.635853 0.641638 0.645050 0.655623 0.672554 0.677188 0.698917 0.714040 0.719039 0.735912 0.744875 0.761481 0.774582 0.779525 0.786151 0.804521 0.804828 0.813132 0.834431 0.842899 0.853613 0.857818 0.870103 0.883623 0.885777 0.886758 0.892211 0.907702 0.915308 0.918177 0.930803 0.935290 0.946090 0.952088 0.956856 0.962572 0.970012 0.974669 0.983347 0.989297 1.000907 1.022391 1.031963 1.040674 1.049828 1.063143 1.066039 1.078962 1.093943 1.099096 1.103394 1.113541 1.118376 1.128704 1.139073 1.156045 1.167598 1.173236 1.180200 1.190794 1.210364 1.216196 1.243470 1.256438 1.278041 1.302997 1.310424 1.321728 1.341026 1.368385 1.392913 1.410094 1.429544 1.452421 1.470903 1.499837 1.515652 1.592215 1.695790 1.708934 1.728611 1.916129 22.283427 22.375449 22.403698 22.424471 22.463005 22.503457 22.510203 22.544250 22.555809 22.564719 22.567590 22.601798 22.619788 22.626327 22.644135 22.654793 22.667077 22.674390 22.680543 22.700309 22.755705 31.444712 31.500189 31.551935 31.557013 41.541717 41.552823 41.557381 52.976472 37.167828 29.117246 29.116716 29.117086 22.044698 22.044522 22.043983 22.049016 15.957821 15.957797 15.957144 15.957559 15.955493 15.958153 15.954358 15.954121 15.953455 15.954213 15.957165 15.954454 15.955853 15.957419 15.957948 15.957714 15.956938 15.958083 15.957739 15.956985 15.957027 3.669947 2.179160 2.510631 2.609188 2.192803 2.143338 2.057810 1.801497 1.571183 1.427507 1.486692 1.630161 1.674239 1.698532 1.583580 1.458952 1.608136 1.617906 1.742341 1.863022 1.635136 1.581777 1.433759 1.557965 1.575377 1.498813 1.375714 1.569812 1.726351 1.595960 1.216617 1.259934 1.452171 1.216675 1.339706 1.435619 1.058360 1.222942 1.213770 1.496911 1.657456 1.412509 1.439321 1.497135 1.303798 1.770433 1.755474 1.567400 1.570771 1.703979 1.528019 2.099383 1.757705 1.858582 1.457366 1.487671 1.322986 1.408567 1.187307 1.382538 1.684019 1.965593 1.440425 1.481808 1.278649 1.292109 1.493255 1.401400 1.170143 2.347197 2.043248 1.726716 2.031732 2.057776 2.445780 2.294861 1.704723 1.863807 1.961250 1.400433 2.295693 1.863001 2.377375 2.267581 1.865419 1.408698 1.501521 1.405708 1.430054 1.622977 1.239927 1.261716 1.260325 1.393123 1.305949 1.624034 1.414262 1.618885 1.303183 1.286258 1.137889 1.343969 1.350796 1.320121 1.711874 1.390587 1.532776 1.538927 1.520675 1.373735 1.746527 1.407609 1.315315 1.634528 1.519093 1.344661 1.535087 1.452667 1.445405 1.401188 1.510759 1.257727 1.480439 1.426649 1.380415 1.496051 1.255763 1.440718 1.345095 1.438291 1.612016 1.799864 1.881666 1.590942 1.336910 1.996938 1.608946 1.716112 1.639633 1.532738 1.631213 1.485023 1.230336 1.744016 1.615520 1.370771 1.820864 1.841921 1.735990 1.820581 1.556972 1.522672 2.078816 1.831414 1.804364 1.643494 1.763125 1.946846 2.013422 1.861147 1.794856 1.916156 1.817834 2.000750 1.893918 2.013903 1.911741 2.236956 2.203682 2.045679 2.175079 2.287332 2.218825 2.202560 2.334236 2.355639 2.161730 2.312611 1.914024 2.717543 2.230979 2.113113 2.187158 2.021614 2.089872 2.847160 2.404314 2.211824 2.426736 2.893168 2.182668 2.203451 1.947109 2.001222 2.029075 2.050718 2.525608 2.872243 2.390470 2.430415 2.259784 2.079052 2.045634 2.115190 2.074850 2.385278 2.372846 2.056438 2.021935 2.342066 2.335384 2.417766 2.667057 2.444046 2.691202 2.535045 2.266589 2.657286 2.688445 2.823305 2.994379 2.808484 2.860930 3.213198 2.790879 2.811565 2.815583 2.909493 2.584629 2.796128 2.864102 2.824240 2.931518 2.927765 2.881141 3.049482 2.997724 2.784089 2.904135 2.637717 2.929032 2.962746 3.026239 2.999839 2.771175 2.841095 3.024610 2.654231 2.624434 3.156857 2.682722 2.652112 2.901869 2.697009 2.900925 2.751087 2.679782 2.838078 2.717018 2.760080 2.860873 2.821856 2.824178 2.923802 2.782269 2.915276 2.894613 2.892421 2.778793 2.891100 3.273531 3.699088 3.038607 2.957916 3.970268 3.122878 3.756333 4.042887 5.154516 5.028191 5.057077 6.417070 57.407842 57.394989 57.404052 57.402987 57.411216 57.409718 57.408035 57.407329 57.410415 57.403021 57.404613 57.412880 57.391647 57.383772 57.378520 57.392297 57.394236 57.382200 57.391518 57.386343 57.381750 80.074659 80.073696 80.069546 80.072399 105.844014 105.844487 105.842979 135.435071 1.351612719292D+03 PT11720.300S 2017-07-16T07:05:28.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13093 0.86135 1.02501 0.90594 1.22511 1.40106 1.31778 0.38038 0.46961 0.44589 1.13246 0.85919 0.97195 0.85752 1.16050 1.20995 1.02594 0.34991 0.33545 0.28118 1.13247 0.85921 0.97153 0.84877 1.17447 1.17280 1.05455 0.34090 0.35227 0.31306 1.13247 0.85920 0.97397 0.83934 1.24980 1.04315 1.10468 0.39189 0.25218 0.35582 1.15937 0.83084 0.83165 0.75740 0.90360 1.21431 0.91013 0.04233 0.37383 0.01045 1.15919 0.83095 0.82728 0.69909 1.02194 1.01062 1.06717 0.21461 0.15349 0.26262 1.15915 0.83099 0.82799 0.68920 1.01231 1.02337 1.07735 0.14215 0.17645 0.26133 1.15962 0.83031 0.88358 0.71243 0.99474 0.97658 1.02106 0.05745 0.02456 0.27591 1.17421 0.81401 0.72266 0.60138 0.90136 0.88949 0.88368 0.11142 0.09939 0.00628 1.17423 0.81413 0.72042 0.65365 0.85972 0.91649 0.90908 0.07531 0.18177 0.17664 1.17423 0.81412 0.72232 0.64534 0.89357 0.92738 0.86593 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40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 F O O O N N N N C C C C C C C C C C C C C C C C C C C C C 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 -0.163065 -0.184054 -0.220020 -0.202500 -0.033894 -0.246974 -0.200286 0.063760 -0.203872 -0.481441 -0.457034 -0.398847 -0.392366 -0.371366 -0.375798 0.060431 -0.363623 -0.410888 -0.431632 -0.472427 0.080290 0.261901 0.390647 -0.025949 -0.347775 -0.369377 -0.415117 -0.385224 0.320557 0.242312 0.215542 0.221666 0.228379 0.223393 0.248495 0.207368 0.224509 0.186270 0.214721 0.254058 0.267463 0.249490 0.266484 0.243563 0.219336 0.229762 0.241025 0.217455 0.247562 0.268592 0.256715 0.281172 0.259843 0.260769 0.00000 -14.06420 -14.00680 -13.98362 -10.05341 -10.03249 -10.01601 -10.00851 -9.99211 -9.96048 -9.93765 -9.93412 -9.93339 -9.93250 -9.93037 -9.92997 -9.92843 -9.92642 -9.92365 -9.91714 -9.91712 -9.91655 -9.90610 -9.90322 -9.89227 -1.11597 -1.00202 -0.96602 -0.95236 -0.92416 -0.86963 -0.84175 -0.83633 -0.80632 -0.76115 -0.73999 -0.71162 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1.17427 0.81429 0.72114 0.63214 0.92615 0.88412 0.85627 0.23167 0.12976 0.04761 1.17423 0.81418 0.72511 0.64186 0.85859 0.89694 0.93516 0.09064 0.12955 0.20612 1.17451 0.81415 0.78355 0.32433 0.90582 0.80086 0.80862 0.01743 0.12037 0.12576 1.17443 0.81432 0.78904 0.13738 0.83499 0.81856 0.85483 0.10640 0.12321 0.06261 1.17436 0.81384 0.75106 0.48384 0.88238 0.91412 0.80881 -0.04967 -0.26636 0.17354 1.17448 0.81426 0.79058 0.23905 0.86145 0.81308 0.82252 0.14167 0.12855 0.19617 1.17440 0.81398 0.75402 0.56502 0.89023 0.94399 0.77182 0.05806 0.14162 0.20296 1.17441 0.81400 0.75594 0.55926 0.88973 0.95168 0.75947 0.09638 0.14405 0.18627 1.17433 0.81411 0.74867 0.55227 0.90335 0.92222 0.80946 0.12986 0.11346 0.23130 1.17434 0.81412 0.74952 0.55968 0.90027 0.92844 0.80446 0.09908 0.12610 0.21658 1.17457 0.81395 0.78569 0.32621 0.70142 0.97671 0.79475 0.04188 -0.10613 0.15886 0.51534 0.25582 0.51299 0.27717 0.51118 0.28073 0.51477 0.26702 0.51122 0.26830 0.51008 0.24815 0.51839 0.26838 0.51646 0.26213 0.51113 0.29836 0.51238 0.28192 0.51428 0.23980 0.50779 0.23877 0.51078 0.24285 0.50928 0.22170 0.51193 0.24406 0.51212 0.27135 0.51176 0.26373 0.51391 0.25124 0.51252 0.27255 0.50623 0.24765 0.50729 0.22356 0.51659 0.23512 0.50834 0.20691 0.50916 0.23062 0.50886 0.22938 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 53 54 F O O O N N N N C C C C C C C C C C C C C C C C C C C C C 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 -0.196382 -0.216660 -0.252721 -0.218276 -0.072484 -0.239344 -0.227163 0.010023 -0.196508 -0.445637 -0.438507 -0.399127 -0.385852 -0.353229 -0.352939 0.093880 -0.345922 -0.405639 -0.417413 -0.472381 0.124613 0.284242 0.314068 0.018179 -0.316078 -0.331175 -0.399021 -0.372595 0.332102 0.228834 0.209842 0.208090 0.218204 0.220477 0.241766 0.213230 0.221410 0.190511 0.205703 0.245927 0.253439 0.246369 0.269018 0.244003 0.216525 0.224513 0.234855 0.214937 0.246117 0.269150 0.248292 0.284751 0.260222 0.261762 0.00000 1.42857432e+00 -6.90200041e-01 -7.34908827e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6311 -1.7543 -1.8680 4.4443 -129.4262 -166.0521 -186.0542 -29.8505 -10.3848 -11.5939 31.0846 -5.5413 -25.5434 -29.8505 -10.3848 -11.5939 575.4036 -26.4261 -49.4843 -38.3036 -88.5270 -96.7935 -27.7355 -14.7250 -17.5796 -26.1740 -25872.3212 -1408.5793 -1556.2494 -644.3725 284.2319 329.5616 -158.9712 22.2814 -188.3781 -4297.7507 -5104.9555 -528.0678 -136.1414 -89.3245 -3.1867 0 -1358.0761521 5.791E-9 2.594E-5 23.1106575,-4.1197853,-18.9908722,-22.193131,-7.7208123,-8.6197469 C01 [X(C21H25F1N4O3)] 1.4285743 -0.6902 -0.7349088 @ -0.000068556 -0.000001552 0.000032507 -0.000002320 0.000004425 -0.000007134 0.000007869 -0.000000582 0.000020689 0.000006788 -0.000012599 -0.000022819 -0.000010414 0.000036591 0.000006269 0.000012743 -0.000012197 -0.000023056 0.000015989 0.000019717 0.000068902 -0.000026513 0.000044739 -0.000005237 -0.000038762 0.000010528 0.000057606 -0.000004004 -0.000055185 0.000012004 -0.000002510 -0.000036990 -0.000092964 0.000014375 -0.000037008 -0.000006154 -0.000007212 -0.000026445 0.000004790 0.000012655 -0.000046945 -0.000016461 -0.000023035 -0.000008004 0.000008680 0.000038946 0.000023087 0.000005493 0.000036529 -0.000015263 0.000002788 -0.000019546 0.000001121 0.000004885 -0.000000957 0.000004249 0.000005748 0.000018201 0.000027120 0.000015053 -0.000034751 -0.000057202 -0.000052778 -0.000019909 -0.000001629 -0.000046074 -0.000109317 -0.000025794 0.000037155 0.000021742 0.000019432 0.000060595 0.000100171 -0.000023186 -0.000041341 0.000042559 0.000014026 -0.000012324 -0.000053760 -0.000014457 0.000014317 -0.000013334 0.000006421 0.000017754 0.000092863 0.000026891 -0.000041112 0.000020256 0.000007012 -0.000003980 0.000008392 0.000016633 -0.000019641 0.000003707 -0.000000862 -0.000010911 -0.000001649 0.000009902 0.000007532 0.000004078 0.000016180 0.000003384 -0.000000018 0.000008938 0.000004000 -0.000003234 -0.000000046 -0.000009091 -0.000000873 0.000017710 0.000000277 0.000012968 0.000018365 0.000003868 -0.000006541 0.000011813 0.000010163 -0.000001125 0.000011387 0.000003252 0.000004053 0.000008280 -0.000009054 0.000001964 0.000010046 -0.000009947 -0.000004734 -0.000005687 -0.000001259 -0.000008585 -0.000002080 0.000005639 0.000005530 -0.000004820 -0.000000290 0.000000718 -0.000006526 0.000003904 0.000002160 0.000003583 0.000006113 -0.000002291 0.000001519 0.000011407 0.000000179 0.000006647 -0.000003995 -0.000003273 0.000003160 -0.000006334 -0.000012205 0.000001835 -0.000009214 -0.000004663 -0.000000415 0.000011126 0.000000333 0.000006820 0.000001133 -0.000001677 -0.000002701 0.000004136 375.2481031999997 AuxInfo=1/0/N:19,18,20,25,26,27,28,10,11,17,12,13,14,15,23,9,29,21,16,24,22,1,8,5,7,6,2,4,3/E:(4,5)(6,7)(8,9)(11,12)/CRV:4.3,5.3,6.3,7.3,15.3,17.3,18.3,19.3,20.3,21.3,23.2,27.1,28.1,29.1/rA:54FO1O1O1NNNN2CCCCCCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s5s10;s5s11;s5;s6s14;s2s9;s7;s17;s18;s19;s7s8s20;s3s6s7;s16;s4s6s8;s23;s23;s25;s26;s1s27s28;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s20;s20;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000131620 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C21H25FN4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 375.2481031999997 0 1 AuxInfo=1/0/N:19,18,20,25,26,27,28,10,11,17,12,13,14,15,23,9,29,21,16,24,22,1,8,5,7,6,2,4,3/E:(4,5)(6,7)(8,9)(11,12)/CRV:4.3,5.3,6.3,7.3,15.3,17.3,18.3,19.3,20.3,21.3,23.2,27.1,28.1,29.1/rA:54FO1O1O1NNNN2CCCCCCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s5s10;s5s11;s5;s6s14;s2s9;s7;s17;s18;s19;s7s8s20;s3s6s7;s16;s4s6s8;s23;s23;s25;s26;s1s27s28;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s20;s20;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1149.inp" -scrdir="/scratch/" chk=000131620-Freq.chk nprocshared=8 mem=21GB #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 000131620 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 19 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 0.000071 0.059483 0.023506 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.241095e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2602.9037547841 340 796 340 106 106 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 54 54 54 1.00e+00 60 F C21H25FN4O3 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 0 0 375.2481031999997 AuxInfo=1/0/N:19,18,20,25,26,27,28,10,11,17,12,13,14,15,23,9,29,21,16,24,22,1,8,5,7,6,2,4,3/E:(4,5)(6,7)(8,9)(11,12)/CRV:4.3,5.3,6.3,7.3,15.3,17.3,18.3,19.3,20.3,21.3,23.2,27.1,28.1,29.1/rA:54FO1O1O1NNNN2CCCCCCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s5s10;s5s11;s5;s6s14;s2s9;s7;s17;s18;s19;s7s8s20;s3s6s7;s16;s4s6s8;s23;s23;s25;s26;s1s27s28;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s20;s20;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5043387 0.0450070 0.0441279 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= 25200 NPrTT= 128955 LenC2= 18041 LenP2D= 54772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 6.68D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 305 305 305 305 305 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1357.45305761499 -1357.47198403763 -0.018926422641 -1355.34258499227 2.129399045360 -1357.62407965603 -2.281494663761 -1357.89395625322 -0.269876597182 -1357.82229422283 0.071662030386 -1358.01506970287 -0.192775480035 -1358.07003769209 -0.054967989221 -1358.07524371893 -0.005206026840 -1358.07579626556 -0.000552546630 -1358.07583426503 -0.000037999468 -1358.07584553755 -0.000011272529 -1358.07614466876 -0.000299131207 -1358.07614117811 0.000003490647 -1358.07614607845 -0.000004900339 -1358.07614600527 0.000000073185 -1358.07614620127 -0.000000196000 -1358.07614621586 -0.000000014593 -1358.07614621716 -0.000000001296 -1358.07614621732 -0.000000000157 -1358.07614621734 -0.000000000025 -1358.07614622 21 1.351612724951e+03 -8.375713622622e+03 3.063120996669e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1700485957. IVT= 370782 IEndB= 370782 NGot= 2818572288 MDV= 1137912072 LenX= 1137912072 LenY= 1137796031 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57970 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 2818571404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1700131270. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57970 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.48D-14 1.00D-09 XBig12= 5.16D+02 1.30D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.48D-14 1.00D-09 XBig12= 2.40D+02 4.48D+00. 162 vectors produced by pass 2 Test12= 2.48D-14 1.00D-09 XBig12= 1.02D+00 9.72D-02. 162 vectors produced by pass 3 Test12= 2.48D-14 1.00D-09 XBig12= 5.06D-04 2.53D-03. 108 vectors produced by pass 4 Test12= 2.48D-14 1.00D-09 XBig12= 6.64D-08 2.30D-05. 11 vectors produced by pass 5 Test12= 2.48D-14 1.00D-09 XBig12= 8.09D-12 1.98D-07. 3 vectors produced by pass 6 Test12= 2.48D-14 1.00D-09 XBig12= 2.90D-15 4.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 770 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.213 31.605 236.449 -3.949 7.069 193.469 533.641 94.802 522.195 -12.721 22.026 353.801 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6052.400S 2017-07-16T07:27:51.000+02:00 -24.28690 -18.76125 -18.75713 -18.74475 -14.08215 -14.06420 -14.00681 -13.98362 -10.05341 -10.03250 -10.01602 -10.00851 -9.99210 -9.96049 -9.93764 -9.93412 -9.93338 -9.93250 -9.93037 -9.92996 -9.92843 -9.92642 -9.92364 -9.91714 -9.91713 -9.91655 -9.90609 -9.90323 -9.89226 -1.11596 -1.00202 -0.96602 -0.95236 -0.92417 -0.86963 -0.84175 -0.83633 -0.80632 -0.76114 -0.73999 -0.71162 -0.70729 -0.70613 -0.68540 -0.67861 -0.63685 -0.61558 -0.60673 -0.60424 -0.58362 -0.57851 -0.56274 -0.55195 -0.54682 -0.52897 -0.51791 -0.50002 -0.47863 -0.47578 -0.46277 -0.45255 -0.44576 -0.43779 -0.43112 -0.42517 -0.42039 -0.41923 -0.41672 -0.40823 -0.40586 -0.40356 -0.40232 -0.39895 -0.39225 -0.38472 -0.38329 -0.37372 -0.37143 -0.36513 -0.36343 -0.36174 -0.34958 -0.34863 -0.34627 -0.33764 -0.33392 -0.32522 -0.32115 -0.31907 -0.31861 -0.31594 -0.30887 -0.30456 -0.29995 -0.29771 -0.28019 -0.27277 -0.25440 -0.24984 -0.24168 -0.23842 -0.23326 -0.23222 -0.21829 -0.20573 -0.15904 -0.10194 -0.08370 -0.06370 -0.04736 -0.01666 0.03722 0.03934 0.05701 0.06688 0.07192 0.07860 0.08243 0.08744 0.08885 0.09303 0.09884 0.10128 0.10567 0.11197 0.11627 0.11967 0.12038 0.12823 0.13010 0.13259 0.13528 0.13950 0.14312 0.14596 0.14753 0.15143 0.15298 0.15745 0.16084 0.16444 0.16614 0.17028 0.17569 0.18103 0.18265 0.18658 0.18969 0.19094 0.19523 0.20103 0.20479 0.20864 0.21059 0.21789 0.21853 0.22150 0.22999 0.23121 0.24062 0.24674 0.25296 0.25683 0.26031 0.26565 0.26637 0.26713 0.27223 0.27989 0.28273 0.28654 0.28899 0.29735 0.30449 0.30648 0.31028 0.31567 0.32147 0.32441 0.33101 0.33571 0.33833 0.34022 0.34516 0.34636 0.35391 0.35838 0.35986 0.36187 0.36726 0.37105 0.37664 0.37924 0.38504 0.39312 0.39615 0.40373 0.40472 0.40794 0.41011 0.41554 0.42541 0.43205 0.43624 0.44187 0.44501 0.45728 0.45856 0.46962 0.47745 0.47805 0.48537 0.48955 0.49411 0.49900 0.50345 0.50902 0.51500 0.51539 0.52475 0.53014 0.53324 0.55195 0.56546 0.57241 0.58775 0.60493 0.61265 0.61708 0.63584 0.64164 0.64508 0.65560 0.67255 0.67720 0.69894 0.71404 0.71904 0.73592 0.74488 0.76150 0.77459 0.77952 0.78619 0.80452 0.80483 0.81312 0.83442 0.84289 0.85361 0.85782 0.87010 0.88363 0.88577 0.88676 0.89221 0.90768 0.91532 0.91816 0.93080 0.93529 0.94610 0.95209 0.95685 0.96258 0.97002 0.97468 0.98335 0.98930 1.00090 1.02239 1.03197 1.04070 1.04982 1.06315 1.06603 1.07896 1.09394 1.09910 1.10339 1.11355 1.11839 1.12870 1.13905 1.15605 1.16760 1.17321 1.18020 1.19079 1.21035 1.21619 1.24346 1.25642 1.27805 1.30300 1.31041 1.32170 1.34101 1.36837 1.39291 1.41002 1.42952 1.45244 1.47089 1.49984 1.51564 1.59222 1.69577 1.70892 1.72862 1.91613 22.28343 22.37545 22.40369 22.42446 22.46301 22.50346 22.51020 22.54426 22.55581 22.56472 22.56759 22.60180 22.61979 22.62633 22.64414 22.65479 22.66708 22.67439 22.68054 22.70031 22.75571 31.44470 31.50019 31.55192 31.55701 41.54173 41.55282 41.55738 52.97648 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 53 54 F O O O N N N N C C C C C C C C C C C C C C C C C C C C C 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 -0.196379 -0.216705 -0.252786 -0.218264 -0.072435 -0.239297 -0.227074 0.010277 -0.196891 -0.445523 -0.438454 -0.398985 -0.386003 -0.353121 -0.353007 0.094146 -0.346042 -0.405567 -0.417252 -0.472420 0.124287 0.284341 0.313925 0.018087 -0.316097 -0.330972 -0.399062 -0.372537 0.332050 0.228876 0.209784 0.208093 0.218217 0.220504 0.241731 0.213187 0.221363 0.190548 0.205726 0.245882 0.253483 0.246370 0.269014 0.244023 0.216501 0.224492 0.234813 0.214890 0.246121 0.269163 0.248286 0.284693 0.260247 0.261753 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 F O O O N N N N C C C C C C C C C C C C C C C C C C C C C -0.196379 -0.216705 -0.252786 -0.218264 -0.072435 -0.239297 -0.227074 0.010277 0.031985 -0.027647 0.000267 0.055933 0.025908 0.098487 0.146845 0.094146 0.166995 0.035426 0.032451 0.042864 0.124287 0.284341 0.313925 0.018087 -0.067811 -0.046279 -0.138815 -0.110784 0.332050 0.00000 -1.45618347e+00 -9.67950590e-01 9.10673251e-03 3.63212725e+02 3.16049299e+01 2.36448719e+02 -3.94947368e+00 7.06921725e+00 1.93469435e+02 -1.0647 -0.0009 -0.0005 0.0009 1.4194 8.0508 10.9048 15.2765 20.0012 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2380 14.8192 19.9547 29.4908 39.4994 59.4182 62.7939 78.9682 91.6751 95.2594 100.7087 113.5080 136.0009 179.0618 186.6977 236.0390 242.0136 260.3638 264.7959 275.6906 298.9091 308.5559 314.8669 332.1539 356.1874 369.3724 374.9796 382.3788 399.2431 411.5666 427.7967 429.3081 449.2947 461.7833 489.2688 499.8090 518.3438 522.6260 559.7276 584.9016 606.8587 617.4121 624.7441 665.3685 671.0537 695.6886 715.4433 733.0069 750.0036 762.3642 777.3916 789.3768 806.9736 809.8437 819.2798 823.3229 837.6252 846.8343 861.6285 897.0176 905.2252 913.2343 918.0153 954.1506 969.3934 976.2963 989.4543 995.5724 1004.9956 1015.1830 1018.3177 1041.9609 1056.5791 1064.0378 1073.4703 1086.7960 1089.0507 1099.3012 1106.9675 1113.1303 1136.8851 1137.8622 1148.6103 1157.7243 1164.1774 1177.0585 1185.9434 1190.0180 1204.5412 1217.0161 1224.0303 1241.2394 1254.4602 1266.5115 1272.9318 1281.0153 1295.1564 1301.0900 1303.0574 1314.8143 1326.1630 1329.7794 1335.1692 1337.6359 1342.0770 1347.5404 1351.9708 1354.6381 1365.1774 1375.7273 1380.2839 1395.9933 1403.0860 1409.4924 1441.3379 1444.7744 1450.4007 1453.8001 1469.6251 1469.6947 1475.6486 1481.5999 1487.6550 1489.4779 1492.4964 1558.9594 1565.0493 1598.5856 1604.9848 1610.5158 1647.1971 2851.1602 2892.2208 2917.7464 2972.1190 2990.1301 2993.1494 2995.0435 2996.1801 3000.9696 3001.3815 3031.8593 3036.7892 3046.3186 3056.3541 3058.9133 3060.7383 3061.9360 3064.6106 3079.6517 3084.4125 3127.6731 3153.8019 3157.1851 3177.1951 3180.2417 5.7464 7.1640 4.4680 5.9533 5.3447 4.2087 3.7116 3.5672 3.2731 7.4079 7.7253 4.9508 5.8045 3.2202 4.5999 4.5623 3.5383 3.7012 3.7632 3.8946 3.7725 1.8090 2.8937 3.2184 3.0905 2.7756 5.0311 6.0750 3.6044 2.9720 4.2733 5.2537 3.0875 4.7727 4.0515 3.1862 4.1144 2.9453 3.2793 5.4617 3.9234 5.0314 7.0514 4.3134 4.9421 3.4643 10.0733 4.0380 4.1683 4.0666 1.7063 3.2936 1.7065 2.2044 1.5004 1.4947 4.0634 2.2826 2.2917 2.6928 2.7678 1.4069 2.6978 1.3625 3.3364 2.4836 1.3520 2.5559 2.4568 2.0589 1.9044 3.7611 4.4650 2.3896 1.9892 1.9973 2.9876 1.8906 1.3706 1.6838 2.4033 2.2421 1.6972 1.4690 1.6412 1.6998 1.1704 3.0330 2.1162 2.5539 2.0441 1.4032 1.2677 1.5093 1.2419 1.9560 1.2945 1.4543 1.3925 1.7830 1.3938 1.3751 1.8088 1.5865 1.3646 1.5186 1.5177 1.4092 1.5563 2.0530 2.1788 1.3939 2.0672 4.0103 1.0949 1.0894 1.1167 1.0949 1.0868 1.0824 1.0995 1.0823 1.1707 2.2487 1.1436 9.6239 8.4356 7.2065 11.8456 7.0380 10.6135 1.0709 1.0699 1.0683 1.0779 1.0699 1.0660 1.0602 1.0618 1.0641 1.0658 1.0885 1.0907 1.0888 1.0598 1.1027 1.0972 1.1021 1.0997 1.0947 1.0995 1.1069 1.0889 1.0889 1.0962 1.0973 0.0004 0.0009 0.0010 0.0031 0.0049 0.0088 0.0086 0.0131 0.0162 0.0396 0.0462 0.0376 0.0633 0.0608 0.0945 0.1498 0.1221 0.1478 0.1555 0.1744 0.1986 0.1015 0.1690 0.2092 0.2310 0.2231 0.4168 0.5233 0.3385 0.2966 0.4608 0.5705 0.3672 0.5996 0.5714 0.4690 0.6513 0.4740 0.6053 1.1009 0.8513 1.1300 1.6215 1.1251 1.3112 0.9879 3.0379 1.2783 1.3814 1.3925 0.6075 1.2092 0.6548 0.8518 0.5934 0.5970 1.6797 0.9644 1.0024 1.2766 1.3363 0.6913 1.3396 0.7309 1.8472 1.3948 0.7799 1.4926 1.4620 1.2502 1.1635 2.4058 2.9368 1.5940 1.3506 1.3899 2.0877 1.3461 0.9895 1.2292 1.8302 1.7103 1.3193 1.1601 1.3105 1.3875 0.9698 2.5306 1.8090 2.2287 1.8044 1.2737 1.1754 1.4264 1.1857 1.8912 1.2794 1.4505 1.3931 1.8161 1.4442 1.4327 1.8998 1.6725 1.4481 1.6247 1.6344 1.5236 1.7089 2.2893 2.4457 1.6004 2.3978 4.6941 1.3401 1.3398 1.3840 1.3634 1.3830 1.3775 1.4106 1.3998 1.5265 2.9394 1.5008 13.7808 12.1737 10.8505 17.9783 10.7554 16.9668 5.1291 5.2728 5.3585 5.6099 5.6358 5.6267 5.6034 5.6159 5.6463 5.6567 5.8953 5.9263 5.9534 5.8330 6.0794 6.0563 6.0878 6.0851 6.1171 6.1629 6.3798 6.3813 6.3952 6.5199 6.5390 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40.2069 25.2678 8.5994 25.9000 22.1975 29.2040 19.2553 58.9436 40.8719 30.0778 12.9469 16.5874 29.7905 41.6025 39.7093 34.3596 6.0459 16.8421 1.6839 8.3300 0.0683 3.7629 4.6315 9 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.06 0.12 0.11 0.08 -0.02 -0.05 -0.10 -0.02 0.05 0.09 -0.07 -0.12 0.00 -0.10 -0.08 0.00 -0.04 -0.04 -0.07 0.03 0.04 0.03 -0.01 -0.05 0.00 -0.03 -0.04 0.01 -0.07 -0.06 -0.02 -0.05 -0.05 0.02 -0.09 -0.08 -0.01 -0.07 -0.07 0.00 -0.11 -0.07 0.01 -0.08 -0.06 0.04 -0.01 -0.03 -0.14 0.06 0.12 -0.14 0.13 0.15 -0.12 0.08 0.11 -0.03 0.07 0.03 -0.02 0.03 0.00 -0.06 -0.01 0.02 0.05 0.02 0.00 0.04 -0.04 -0.08 0.00 0.04 0.02 0.10 0.03 0.02 0.01 0.07 0.06 0.10 0.06 0.06 0.06 0.08 0.07 -0.02 -0.02 -0.03 -0.01 -0.08 -0.07 0.03 -0.06 -0.07 -0.02 -0.03 -0.04 -0.05 -0.05 -0.06 0.05 -0.09 -0.08 0.02 -0.11 -0.09 -0.02 -0.08 -0.07 0.02 -0.07 -0.07 -0.01 -0.12 -0.05 -0.01 -0.13 -0.09 0.04 -0.08 -0.07 0.00 -0.07 -0.06 -0.14 0.09 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