Gaussian 09 GINC-KIMIK2033 CBGUSER 000102178 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 316.2222999999998 0 1 AuxInfo=1/0/N:25,20,16,18,14,22,11,19,13,23,12,21,17,24,7,5,15,8,10,6,9,3,4,2,1/CRV:10.3,12.3,13.3,14.3,17.3,22.1,23.1,24.1/rA:53OO1O1O1CCCCCCCCCCC3CC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s1s6;s8;s5;s6;s9s11;s7;s2s8s12;s6;s10;s14s17;s10;s10;s3s9;s19;s17;s4s22s23;s21;s5;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;s1;s22;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14748.inp" -scrdir="/scratch/" chk=000102178.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102178 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 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 16 17 17 18 18 19 19 19 20 20 20 21 22 22 22 23 23 25 25 25 9 47 15 21 24 6 7 11 26 9 12 16 8 14 27 10 15 28 13 21 17 19 20 13 29 30 15 31 32 33 34 18 35 36 37 38 39 18 23 40 41 22 42 43 44 45 46 25 24 48 49 24 50 51 52 53 1.4248 0.9726 1.2297 1.23 1.2293 1.548 1.5355 1.5271 1.1024 1.5494 1.5317 1.554 1.5583 1.5338 1.0956 1.5741 1.5469 1.1023 1.5432 1.4987 1.5379 1.5577 1.5457 1.5415 1.0949 1.0958 1.5242 1.0954 1.0952 1.0953 1.0961 1.5222 1.0962 1.0978 1.0942 1.0942 1.0962 1.5105 1.3438 1.097 1.097 1.5208 1.0992 1.0951 1.0966 1.0944 1.0938 1.5047 1.5046 1.0957 1.0944 1.48 1.0849 1.0929 1.0911 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A107 A108 A109 A110 A111 A112 9 6 6 6 7 7 11 5 5 5 9 9 12 5 5 5 8 8 14 7 7 7 10 10 15 1 1 1 6 6 13 8 8 8 17 17 19 5 5 5 13 13 29 6 6 6 15 15 31 9 9 9 11 11 33 7 7 7 18 18 35 2 2 8 6 6 6 37 37 38 10 10 18 14 14 14 17 17 40 10 10 10 22 22 42 10 10 10 44 44 45 3 3 9 19 19 19 24 24 48 17 17 24 4 4 22 21 21 21 51 51 52 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 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 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 47 7 11 26 11 26 26 9 12 16 12 16 16 8 14 27 14 27 27 10 15 28 15 28 28 6 13 21 13 21 21 17 19 20 19 20 20 13 29 30 29 30 30 15 31 32 31 32 32 11 33 34 33 34 34 18 35 36 35 36 36 8 12 12 37 38 39 38 39 39 18 23 23 17 40 41 40 41 41 22 42 43 42 43 43 44 45 46 45 46 46 9 25 25 24 48 49 48 49 49 24 50 50 22 23 23 51 52 53 52 53 53 108.4428 113.0302 103.525 108.6704 118.2515 106.6368 106.2878 99.5453 107.7048 113.3595 116.2726 110.615 109.1447 109.2935 111.162 108.8501 110.014 109.8184 107.6744 113.1008 109.9615 106.7195 115.8427 106.5067 103.8115 110.9801 109.4876 104.4234 104.2583 114.7783 112.9864 109.1471 108.556 112.3039 109.5064 107.6206 109.6761 104.5468 111.8463 111.4984 111.1214 110.3769 107.4941 109.6453 112.6337 110.9583 107.2791 108.513 107.6573 106.1912 113.4058 111.5987 108.6916 109.6968 107.2086 111.1354 110.2505 110.1505 108.6357 109.7146 106.8474 123.7536 119.6179 116.5155 112.528 112.6912 110.6578 107.0619 106.1776 107.3598 116.7542 124.1378 119.0951 112.0288 109.5685 108.6069 108.9492 111.3288 106.1824 113.7145 109.4002 111.1452 107.9631 108.0068 106.2993 111.4455 112.2863 112.066 106.7288 106.6954 107.2745 121.6409 121.6336 116.7254 110.3345 109.1063 111.8713 108.48 108.8333 108.1311 121.4275 121.8848 116.5951 121.8925 119.91 118.0837 110.1265 111.2223 108.9594 110.4005 108.4014 107.6429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 47 47 47 7 7 7 11 11 11 26 26 26 6 6 6 11 11 11 26 26 26 6 6 6 7 7 7 26 26 26 5 5 5 12 12 12 16 16 16 5 5 5 9 9 9 16 16 16 5 5 5 9 9 9 12 12 12 5 5 5 14 14 14 27 27 27 5 5 5 8 8 8 27 27 27 7 7 7 15 15 15 28 28 28 7 7 10 10 28 28 1 1 1 6 6 6 21 21 21 1 1 6 6 13 13 8 8 19 19 20 20 8 8 8 17 17 17 20 20 20 8 8 8 17 17 17 19 19 19 5 5 5 29 29 29 30 30 30 6 6 31 31 32 32 7 7 7 35 35 35 36 36 36 10 10 10 23 23 23 10 10 18 18 10 10 10 42 42 42 43 43 43 3 3 3 9 9 9 19 19 48 48 49 49 17 17 50 50 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 24 24 24 24 24 24 24 24 24 24 6 13 21 9 12 16 9 12 16 9 12 16 8 14 27 8 14 27 8 14 27 13 29 30 13 29 30 13 29 30 1 13 21 1 13 21 1 13 21 15 31 32 15 31 32 15 31 32 37 38 39 37 38 39 37 38 39 10 15 28 10 15 28 10 15 28 18 35 36 18 35 36 18 35 36 17 19 20 17 19 20 17 19 20 2 12 2 12 2 12 11 33 34 11 33 34 11 33 34 3 25 3 25 3 25 18 23 18 23 18 23 22 42 43 22 42 43 22 42 43 44 45 46 44 45 46 44 45 46 9 33 34 9 33 34 9 33 34 2 8 2 8 2 8 17 40 41 17 40 41 17 40 41 14 40 41 14 40 41 24 50 24 50 24 48 49 24 48 49 24 48 49 51 52 53 51 52 53 4 23 4 23 4 23 4 22 4 22 -166.7934 -52.2421 69.0055 175.5351 -62.8065 58.049 46.3919 168.0504 -71.0941 -66.2993 55.3592 176.2147 59.515 -178.8604 -60.4245 -179.3593 -57.7347 60.7011 -59.8301 61.7945 -179.7697 -34.2355 -154.5744 85.0283 -160.1123 79.5488 -40.8484 80.1771 -40.1618 -160.559 76.9693 -40.8116 -164.9424 -38.3028 -156.0837 79.7855 -163.504 78.715 -45.4158 56.8637 -62.5125 176.7157 167.4557 48.0795 -72.6923 -66.5997 174.0241 53.2523 -61.458 59.7218 179.9386 -172.2796 -51.0998 69.117 58.5814 179.7613 -60.022 178.5421 -50.2251 61.7561 56.2266 -172.5406 -60.5595 -62.1154 69.1174 -178.9015 -179.0666 60.4168 -57.2571 -57.8634 -178.38 63.9462 61.7915 -58.7251 -176.399 -49.4343 -168.7353 69.826 -177.6765 63.0225 -58.4162 67.4772 -51.8238 -173.2626 -133.4039 50.4857 -3.6323 -179.7427 112.7377 -63.3727 -98.0208 142.6835 21.4791 20.7823 -98.5134 140.2821 146.0588 26.7631 -94.4413 -148.7883 31.1066 89.4826 -90.6225 -29.8892 150.0057 47.4173 -133.9037 166.1271 -15.194 -74.7096 103.9694 164.3185 43.5335 -73.5467 45.2431 -75.5419 167.3779 -72.644 166.571 49.4909 -171.5056 -51.8218 69.0038 -51.3561 68.3277 -170.8467 67.6988 -172.6174 -51.7917 8.1978 130.5358 -112.5376 129.0195 -108.6424 8.2842 -111.8201 10.5179 127.4445 129.36 -54.3597 -108.0258 68.2545 8.0241 -175.6956 55.0733 -65.9645 178.4557 176.5389 55.5012 -60.0787 -66.9899 171.9724 56.3925 -51.3191 70.0757 -173.1555 129.9322 -108.673 8.0958 -4.3485 179.2692 174.3015 -2.0807 -55.6092 -174.6954 65.7053 65.9785 -53.1076 -172.7069 -179.4633 61.4505 -58.1488 103.6249 -133.6527 -15.1509 -76.27 46.4524 164.9542 -148.6307 35.2523 -29.1643 154.7186 88.2656 -87.8515 177.7888 -6.0145 -5.6464 170.5504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 21321 NPrTT= 107562 LenC2= 18691 LenP2D= 59049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.21D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00223 0.00235 0.00261 0.00372 0.00489 0.00565 0.00612 0.00761 0.00788 0.00808 0.00842 0.01186 0.01361 0.01506 0.01690 0.01967 0.02182 0.02376 0.02683 0.02804 0.02842 0.03291 0.03371 0.03464 0.03630 0.04034 0.04216 0.04298 0.04429 0.04608 0.04762 0.04825 0.04913 0.04927 0.04976 0.05026 0.05151 0.05241 0.05380 0.05419 0.05472 0.05526 0.05569 0.05694 0.05803 0.05949 0.05964 0.06188 0.06274 0.06480 0.06707 0.06944 0.06983 0.07112 0.07286 0.07563 0.07624 0.08152 0.08160 0.08465 0.08625 0.08817 0.08877 0.09349 0.09454 0.09484 0.09985 0.11534 0.11640 0.11790 0.12975 0.14011 0.14447 0.14932 0.15728 0.15890 0.15987 0.15995 0.15999 0.16012 0.16050 0.16068 0.16132 0.16227 0.16315 0.16642 0.17077 0.18751 0.18971 0.19645 0.19971 0.21917 0.22133 0.23128 0.24588 0.24988 0.25034 0.25357 0.25567 0.26025 0.26527 0.26899 0.27102 0.27321 0.27564 0.27897 0.28308 0.28671 0.29055 0.29200 0.29285 0.29389 0.30272 0.30548 0.31479 0.32457 0.32508 0.32801 0.33227 0.33468 0.33668 0.33800 0.33944 0.34021 0.34047 0.34088 0.34100 0.34113 0.34148 0.34165 0.34181 0.34199 0.34228 0.34243 0.34249 0.34290 0.34313 0.34337 0.34346 0.34431 0.34461 0.34588 0.34644 0.35314 0.35791 0.41653 0.44417 0.52934 0.54527 0.86485 0.91261 0.93525 RFO step: Lambda=-1.18466148D-07. 1 2 3 0.00084199 0.00000176 0.00000000 0.00000169 0.00000007 0.00000007 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 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 A107 A108 A109 A110 A111 A112 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 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 2.80271 1.87138 2.38275 2.38299 2.39960 2.95300 2.91333 2.92455 2.10028 2.99109 2.92970 2.93076 2.97337 2.91931 2.09681 2.98026 2.92550 2.11029 2.95247 2.92509 2.91381 2.95252 2.95607 2.95739 2.08525 2.09066 2.89684 2.09235 2.08655 2.08418 2.09169 2.92174 2.09091 2.09658 2.08609 2.08373 2.08666 2.86780 2.59265 2.09955 2.08811 2.91395 2.09732 2.08247 2.08700 2.08799 2.08148 2.87394 2.88277 2.08673 2.09649 2.79271 2.07542 2.09298 2.08158 2.08196 1.89837 1.97880 1.81303 1.84411 2.07575 1.86849 1.86882 1.73893 1.89084 1.97455 2.01860 1.92464 1.91240 1.90907 1.94203 1.91208 1.91054 1.90439 1.88529 1.99850 1.93464 1.82388 2.00834 1.85804 1.81902 1.84202 1.94510 1.90752 1.80265 1.98460 1.97629 1.89405 1.89357 1.94925 1.91442 1.88288 1.92927 1.81621 1.95605 1.93447 1.95458 1.93202 1.87170 1.90965 1.89673 1.96437 1.91965 1.87375 1.89956 1.86615 1.90472 1.92057 1.95479 1.94932 1.86840 1.94683 1.91608 1.90595 1.91012 1.91357 1.86967 2.15943 2.09398 2.02978 1.93419 1.96459 1.93473 1.89080 1.86499 1.87051 2.04763 2.13837 2.09602 1.96481 1.88768 1.93085 1.89684 1.92015 1.85990 1.98473 1.89210 1.90245 1.88966 1.92103 1.87024 1.92721 1.95368 1.91951 1.87157 1.89772 1.89258 2.10610 2.12238 2.05470 1.95053 1.94493 1.92781 1.89930 1.88023 1.85752 2.16735 2.09966 2.01506 2.13720 2.12114 2.02399 1.91548 1.95117 1.91020 1.85599 1.88524 1.94390 -2.77717 -0.83223 1.36535 3.09376 -1.07303 1.05092 0.81579 2.93219 -1.22704 -1.14846 0.96794 3.09189 1.00508 3.11810 -1.08160 -3.13981 -1.02680 1.05669 -1.02155 1.09147 -3.10823 -0.59071 -2.70614 1.48663 -2.80947 1.35829 -0.73213 1.35561 -0.75981 -2.85023 1.32277 -0.72105 -2.86986 -0.69867 -2.74249 1.39188 -2.88038 1.35898 -0.78983 0.98543 -1.11092 3.06701 2.91891 0.82256 -1.28269 -1.17627 3.01057 0.90531 -1.05843 1.06208 -3.12626 -2.98872 -0.86821 1.22663 1.05337 -3.10931 -1.01446 3.10943 -0.86623 1.08361 0.97742 -2.99825 -1.04841 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-0.00017 -0.00010 -0.00013 0.00010 0.00006 0.00008 0.00014 0.00009 0.00012 0.00005 0.00001 0.00003 0.00006 0.00008 0.00004 0.00002 0.00005 0.00001 -0.00001 0.00001 -0.00003 0.00034 0.00021 0.00042 0.00028 0.00042 0.00029 -0.00023 -0.00034 -0.00036 -0.00020 -0.00031 -0.00033 -0.00016 -0.00027 -0.00029 0.00029 0.00038 0.00020 0.00029 0.00017 0.00026 0.00009 -0.00001 0.00015 0.00005 0.00006 -0.00004 -0.00007 -0.00010 -0.00009 -0.00007 -0.00010 -0.00009 0.00001 -0.00002 0.00000 0.00032 0.00033 0.00034 0.00032 0.00032 0.00034 0.00022 0.00023 0.00024 0.00015 0.00024 0.00034 0.00014 0.00022 0.00032 0.00012 0.00020 0.00031 -0.00029 -0.00016 -0.00032 -0.00019 -0.00029 -0.00016 0.00002 -0.00001 -0.00004 0.00006 0.00003 0.00000 0.00001 -0.00002 -0.00005 -0.00013 -0.00007 -0.00010 -0.00003 0.00002 0.00000 0.00006 0.00003 -0.00004 -0.00007 -0.00002 0.00003 0.00001 0.00006 0.00012 0.00009 0.00001 0.00006 0.00004 -0.00259 -0.00217 -0.00212 -0.00268 -0.00226 -0.00222 0.00003 0.00007 -0.00002 0.00002 0.00004 0.00008 -0.00008 -0.00013 -0.00006 -0.00010 0.00015 0.00000 0.00005 0.00005 0.00001 0.00005 0.00004 0.00004 -0.00005 0.00018 0.00006 -0.00011 0.00016 0.00001 -0.00002 0.00001 -0.00015 -0.00003 -0.00013 -0.00040 -0.00003 0.00005 0.00000 0.00002 0.00002 0.00002 0.00004 -0.00005 0.00000 0.00002 -0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00002 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00006 0.00001 -0.00002 0.00004 -0.00003 0.00006 -0.00005 0.00006 -0.00003 -0.00005 -0.00006 0.00000 0.00004 0.00003 0.00003 0.00000 -0.00001 -0.00007 0.00008 -0.00003 0.00002 0.00001 -0.00003 0.00006 -0.00001 -0.00007 0.00005 -0.00003 -0.00013 -0.00010 0.00011 0.00002 0.00015 -0.00012 -0.00029 0.00019 0.00009 -0.00008 0.00018 0.00002 0.00003 0.00003 0.00001 0.00001 -0.00009 0.00005 -0.00002 -0.00002 0.00002 0.00005 -0.00008 -0.00019 0.00004 0.00003 0.00005 0.00003 0.00004 -0.00001 0.00023 -0.00015 -0.00002 -0.00005 0.00001 0.00010 -0.00003 -0.00002 -0.00005 -0.00002 0.00002 0.00005 -0.00001 -0.00005 0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00003 -0.00005 0.00008 -0.00002 0.00006 0.00003 -0.00011 0.00008 0.00000 -0.00007 0.00003 0.00006 -0.00004 -0.00001 0.00003 -0.00008 -0.00004 0.00005 0.00001 0.00000 -0.00011 0.00010 -0.00005 -0.00008 0.00012 -0.00002 -0.00001 -0.00001 -0.00005 0.00007 0.00003 -0.00006 0.00001 0.00006 0.00001 -0.00001 0.00000 -0.00008 0.00031 -0.00003 0.00036 -0.00052 -0.00007 -0.00509 -0.00519 -0.00503 -0.00010 -0.00001 -0.00004 -0.00007 0.00001 -0.00001 -0.00009 0.00000 -0.00003 -0.00007 -0.00011 -0.00003 -0.00016 -0.00020 -0.00012 -0.00007 -0.00010 -0.00003 -0.00016 -0.00020 -0.00007 -0.00007 -0.00012 0.00001 -0.00016 -0.00021 -0.00008 -0.00016 0.00018 -0.00005 -0.00018 0.00015 -0.00008 -0.00025 0.00009 -0.00014 0.00024 0.00027 0.00017 0.00028 0.00031 0.00021 0.00032 0.00035 0.00025 0.00014 0.00012 0.00012 0.00019 0.00017 0.00018 0.00010 0.00008 0.00008 -0.00014 -0.00014 -0.00008 -0.00009 -0.00009 -0.00003 -0.00010 -0.00010 -0.00004 0.00025 0.00027 0.00028 0.00023 0.00025 0.00025 0.00017 0.00018 0.00019 -0.00014 -0.00018 -0.00011 -0.00002 -0.00006 0.00001 -0.00028 -0.00031 -0.00024 0.00038 0.00044 0.00031 0.00037 0.00048 0.00054 -0.00008 -0.00017 -0.00023 -0.00029 -0.00039 -0.00045 -0.00023 -0.00033 -0.00039 0.00009 0.00004 0.00017 0.00011 -0.00002 -0.00007 0.00017 0.00020 0.00022 0.00025 0.00013 0.00015 -0.00020 -0.00025 -0.00017 -0.00024 -0.00029 -0.00021 -0.00020 -0.00025 -0.00017 -0.00024 -0.00024 -0.00008 -0.00020 -0.00020 -0.00004 -0.00023 -0.00023 -0.00007 0.00028 0.00054 0.00050 0.00030 0.00056 0.00052 0.00024 0.00050 0.00046 -0.00044 -0.00050 -0.00048 -0.00054 -0.00039 -0.00044 -0.00015 -0.00032 -0.00020 -0.00016 -0.00032 -0.00020 -0.00018 -0.00034 -0.00022 0.00000 0.00014 0.00010 -0.00003 0.00011 0.00007 0.00004 -0.00003 0.00006 0.00000 -0.00004 0.00005 0.00003 0.00005 0.00014 0.00012 -0.00003 0.00006 0.00003 -0.00416 -0.00357 -0.00346 -0.00410 -0.00351 -0.00341 0.00029 0.00032 0.00023 0.00025 0.00028 0.00030 -0.00032 -0.00034 -0.00025 -0.00028 2.80286 1.87138 2.38280 2.38303 2.39960 2.95305 2.91337 2.92459 2.10023 2.99127 2.92976 2.93065 2.97353 2.91932 2.09678 2.98026 2.92535 2.11026 2.95234 2.92469 2.91378 2.95257 2.95607 2.95741 2.08527 2.09068 2.89688 2.09229 2.08655 2.08420 2.09164 2.92175 2.09092 2.09657 2.08608 2.08373 2.08666 2.86776 2.59267 2.09954 2.08814 2.91395 2.09733 2.08247 2.08703 2.08797 2.08148 2.87396 2.88271 2.08674 2.09647 2.79275 2.07539 2.09304 2.08154 2.08201 1.89834 1.97875 1.81297 1.84412 2.07579 1.86852 1.86885 1.73893 1.89083 1.97448 2.01868 1.92461 1.91242 1.90908 1.94200 1.91214 1.91052 1.90432 1.88534 1.99847 1.93451 1.82378 2.00844 1.85805 1.81917 1.84190 1.94480 1.90771 1.80274 1.98451 1.97646 1.89407 1.89359 1.94928 1.91443 1.88289 1.92918 1.81627 1.95604 1.93445 1.95460 1.93207 1.87162 1.90946 1.89677 1.96439 1.91970 1.87379 1.89960 1.86614 1.90496 1.92041 1.95477 1.94927 1.86841 1.94693 1.91606 1.90593 1.91007 1.91355 1.86969 2.15948 2.09397 2.02973 1.93423 1.96454 1.93472 1.89078 1.86499 1.87054 2.04758 2.13845 2.09599 1.96486 1.88772 1.93074 1.89692 1.92015 1.85983 1.98476 1.89215 1.90242 1.88965 1.92106 1.87016 1.92717 1.95373 1.91952 1.87156 1.89761 1.89268 2.10605 2.12230 2.05483 1.95050 1.94492 1.92780 1.89924 1.88030 1.85755 2.16728 2.09967 2.01511 2.13721 2.12113 2.02399 1.91540 1.95149 1.91017 1.85635 1.88472 1.94383 -2.78226 -0.83741 1.36032 3.09366 -1.07304 1.05089 0.81572 2.93221 -1.22706 -1.14855 0.96794 3.09186 1.00501 3.11799 -1.08162 -3.13997 -1.02700 1.05657 -1.02162 1.09136 -3.10825 -0.59087 -2.70634 1.48656 -2.80955 1.35817 -0.73212 1.35545 -0.76002 -2.85031 1.32262 -0.72087 -2.86991 -0.69886 -2.74234 1.39180 -2.88063 1.35907 -0.78997 0.98567 -1.11065 3.06718 2.91919 0.82287 -1.28248 -1.17595 3.01092 0.90557 -1.05829 1.06220 -3.12613 -2.98853 -0.86804 1.22681 1.05347 -3.10923 -1.01438 3.10929 -0.86638 1.08353 0.97733 -2.99834 -1.04844 -1.08244 1.22507 -3.10821 -3.08412 1.07873 -0.96627 -0.97198 -3.09232 1.14587 1.09960 -1.02074 -3.06573 -0.87186 -2.95100 1.20155 3.13961 1.06047 -1.07016 1.13400 -0.94514 -3.07577 -2.25515 0.88754 0.04726 -3.09324 2.07518 -1.06531 -1.59329 2.57212 0.52673 0.37629 -1.74149 2.49631 2.53066 0.41288 -1.63251 -2.66037 0.48322 1.56987 -1.56973 -0.48095 2.66264 0.82379 -2.36959 2.88979 -0.30359 -1.29102 1.79879 2.87355 0.77089 -1.25925 0.80726 -1.29540 2.95765 -1.26679 2.91374 0.88360 -3.06475 -0.98100 1.12424 -0.98470 1.09905 -3.07891 1.10839 -3.09104 -0.98581 0.12579 2.21173 -1.97589 2.24222 -1.95502 0.14054 -1.95326 0.13268 2.22825 2.19143 -0.95121 -2.00954 1.13100 0.05479 -3.08785 0.92978 -1.16638 3.08602 3.05359 0.95743 -1.07335 -1.18364 3.00338 0.97260 -0.87853 1.21231 -3.04065 2.31353 -1.87882 0.15140 -0.06827 3.12652 3.02014 -0.06825 -0.95622 -3.08538 1.13687 1.14784 -0.98132 -3.04225 -3.09639 1.05763 -1.00330 1.66356 -2.56405 -0.40179 -1.48005 0.57553 2.73778 -2.62263 0.56290 -0.46742 2.71811 1.53980 -1.55786 3.12150 -0.06359 -0.07096 3.02713 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000013 0.006832 0.000842 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.905057e-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 1 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 16 17 17 18 18 19 19 19 20 20 20 21 22 22 22 23 23 25 25 25 9 47 15 21 24 6 7 11 26 9 12 16 8 14 27 10 15 28 13 21 17 19 20 13 29 30 15 31 32 33 34 18 35 36 37 38 39 18 23 40 41 22 42 43 44 45 46 25 24 48 49 24 50 51 52 53 1.4831 0.9903 1.2609 1.261 1.2698 1.5627 1.5417 1.5476 1.1114 1.5828 1.5503 1.5509 1.5734 1.5448 1.1096 1.5771 1.5481 1.1167 1.5624 1.5479 1.5419 1.5624 1.5643 1.565 1.1035 1.1063 1.5329 1.1072 1.1042 1.1029 1.1069 1.5461 1.1065 1.1095 1.1039 1.1027 1.1042 1.5176 1.372 1.111 1.105 1.542 1.1099 1.102 1.1044 1.1049 1.1015 1.5208 1.5255 1.1043 1.1094 1.4778 1.0983 1.1076 1.1015 1.1017 -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 = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A107 A108 A109 A110 A111 A112 9 6 6 6 7 7 11 5 5 5 9 9 12 5 5 5 8 8 14 7 7 7 10 10 15 1 1 1 6 6 13 8 8 8 17 17 19 5 5 5 13 13 29 6 6 6 15 15 31 9 9 9 11 11 33 7 7 7 18 18 35 2 2 8 6 6 6 37 37 38 10 10 18 14 14 14 17 17 40 10 10 10 22 22 42 10 10 10 44 44 45 3 3 9 19 19 19 24 24 48 17 17 24 4 4 22 21 21 21 51 51 52 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 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 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 47 7 11 26 11 26 26 9 12 16 12 16 16 8 14 27 14 27 27 10 15 28 15 28 28 6 13 21 13 21 21 17 19 20 19 20 20 13 29 30 29 30 30 15 31 32 31 32 32 11 33 34 33 34 34 18 35 36 35 36 36 8 12 12 37 38 39 38 39 39 18 23 23 17 40 41 40 41 41 22 42 43 42 43 43 44 45 46 45 46 46 9 25 25 24 48 49 48 49 49 24 50 50 22 23 23 51 52 53 52 53 53 108.7686 113.3766 103.879 105.6599 118.932 107.0565 107.0753 99.6334 108.3373 113.1333 115.6572 110.2736 109.5723 109.3818 111.2703 109.5538 109.4658 109.1133 108.019 114.5054 110.8468 104.5006 115.0693 106.4577 104.2224 105.5399 111.4458 109.2931 103.2842 113.7091 113.2329 108.5213 108.4933 111.684 109.6881 107.8813 110.539 104.0614 112.0736 110.8371 111.9893 110.6964 107.2405 109.4147 108.6746 112.5498 109.9877 107.3582 108.8367 106.9226 109.1326 110.0403 112.0012 111.688 107.0515 111.5452 109.7835 109.2032 109.4416 109.6394 107.1242 123.726 119.9762 116.2978 110.8207 112.5625 110.8518 108.3348 106.8563 107.1726 117.3208 122.5197 120.0928 112.5751 108.1562 110.6296 108.6808 110.0164 106.5642 113.7167 108.4092 109.0026 108.2696 110.0666 107.1566 110.4209 111.9375 109.9799 107.2329 108.7314 108.437 120.6708 121.6032 117.7259 111.7571 111.4362 110.4555 108.8218 107.7292 106.428 124.1799 120.3014 115.4544 122.4525 121.5323 115.966 109.749 111.7939 109.4465 106.3405 108.0163 111.3771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 47 47 47 7 7 7 11 11 11 26 26 26 6 6 6 11 11 11 26 26 26 6 6 6 7 7 7 26 26 26 5 5 5 12 12 12 16 16 16 5 5 5 9 9 9 16 16 16 5 5 5 9 9 9 12 12 12 5 5 5 14 14 14 27 27 27 5 5 5 8 8 8 27 27 27 7 7 7 15 15 15 28 28 28 7 7 10 10 28 28 1 1 1 6 6 6 21 21 21 1 1 6 6 13 13 8 8 19 19 20 20 8 8 8 17 17 17 20 20 20 8 8 8 17 17 17 19 19 19 5 5 5 29 29 29 30 30 30 6 6 31 31 32 32 7 7 7 35 35 35 36 36 36 10 10 10 23 23 23 10 10 18 18 10 10 10 42 42 42 43 43 43 3 3 3 9 9 9 19 19 48 48 49 49 17 17 50 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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20 17 19 20 17 19 20 2 12 2 12 2 12 11 33 34 11 33 34 11 33 34 3 25 3 25 3 25 18 23 18 23 18 23 22 42 43 22 42 43 22 42 43 44 45 46 44 45 46 44 45 46 9 33 34 9 33 34 9 33 34 2 8 2 8 2 8 17 40 41 17 40 41 17 40 41 14 40 41 14 40 41 24 50 24 50 24 48 49 24 48 49 24 48 49 51 52 53 51 52 53 4 23 4 23 4 23 4 22 4 -159.1198 -47.6831 78.2288 177.2594 -61.48 60.2134 46.7416 168.0021 -70.3044 -65.8018 55.4587 177.1522 57.587 178.6539 -61.9709 -179.898 -58.8311 60.544 -58.5304 62.5364 -178.0884 -33.8452 -155.0502 85.1776 -160.971 77.824 -41.9482 77.6708 -43.5342 -163.3063 75.7893 -41.313 -164.4309 -40.031 -157.1333 79.7489 -165.0339 77.8638 -45.254 56.4608 -63.6511 175.7268 167.2411 47.1292 -73.4929 -67.3954 172.4927 51.8706 -60.6434 60.8528 -179.1214 -171.2411 -49.745 70.2809 60.3537 -178.1502 -58.1243 178.1574 -49.6316 62.086 56.0019 -171.7871 -60.0695 -62.0136 70.1974 -178.085 -176.7214 61.7911 -55.3788 -55.7037 -177.1912 65.6389 62.9929 -58.4946 -175.6645 -49.9459 -169.0696 68.8497 179.8878 60.7641 -61.3166 64.9893 -54.1344 -176.2151 -129.2327 50.8268 2.6898 -177.2507 118.8717 -61.0689 -91.2842 147.3816 30.1928 21.5768 -99.7574 143.0538 145.0097 23.6755 -93.5133 -152.4335 27.6841 89.9373 -89.9451 -27.5552 152.5624 47.1898 -135.7788 165.5597 -17.409 -73.9771 103.0542 164.6535 44.1831 -72.1401 46.2663 -74.2041 169.4726 -72.5699 166.9597 50.6364 -175.5834 -56.1934 64.4183 -56.4079 62.9821 -176.4062 63.5198 -177.0902 -56.4786 7.1914 126.692 -113.2385 128.4526 -112.0468 8.0227 -111.9275 7.5731 127.6426 125.5852 -54.4718 -115.1102 64.8327 3.1615 -176.8955 53.2814 -66.8105 176.8274 174.967 54.8751 -61.487 -67.8074 172.1007 55.7386 -50.3362 69.4525 -174.2225 132.5569 -107.6545 8.6705 -3.9141 179.1383 173.0375 -3.9101 -54.785 -176.7826 65.1361 65.764 -56.2336 -174.3149 -177.4081 60.5943 -57.487 95.5535 -146.7046 -22.8225 -84.5653 33.1766 157.0587 -150.2823 32.2338 -26.7944 155.7217 88.2081 -89.2758 178.8672 -3.6238 -4.0514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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0.15773 0.16658 0.16820 0.16926 0.17285 0.18010 0.18171 0.18581 0.19265 0.19539 0.19590 0.20036 0.20273 0.20640 0.21138 0.21392 0.21991 0.22301 0.23204 0.23518 0.23801 0.24173 0.24960 0.25168 0.25866 0.26281 0.26915 0.27562 0.27801 0.28100 0.28693 0.28970 0.29645 0.30661 0.31126 0.31365 0.31842 0.32502 0.32743 0.33946 0.34494 0.35162 0.36075 0.36511 0.37472 0.37921 0.38017 0.38828 0.39550 0.40442 0.40845 0.41254 0.42225 0.42810 0.43037 0.43917 0.44434 0.44656 0.45073 0.45403 0.46769 0.46936 0.47217 0.47748 0.49196 0.49745 0.50547 0.51184 0.51594 0.52200 0.52996 0.54175 0.54432 0.55687 0.55845 0.56189 0.57034 0.57914 0.58136 0.59462 0.60074 0.60946 0.61547 0.61905 0.63232 0.63441 0.65995 0.66564 0.67189 0.68632 0.70124 0.73108 0.74379 0.76968 0.78447 0.79920 0.80084 0.82401 0.83537 0.84030 0.85716 0.86421 0.87489 0.88230 0.88693 0.89177 0.90775 0.91469 0.92448 0.94086 0.94723 0.95333 0.96520 0.97083 0.98588 0.99537 1.00283 1.00529 1.01942 1.02844 1.04473 1.05482 1.06374 1.07477 1.08035 1.09755 1.11620 1.12321 1.13144 1.13528 1.15316 1.16795 1.17110 1.18163 1.18489 1.19842 1.20621 1.21538 1.22458 1.24645 1.25463 1.25978 1.28207 1.29658 1.30701 1.34048 1.34722 1.36402 1.38214 1.38784 1.44518 1.47370 1.47751 1.54218 1.59386 1.64836 1.70794 1.72847 1.74171 1.84397 22.36938 22.45443 22.51285 22.54393 22.56449 22.59404 22.60611 22.61567 22.63111 22.63756 22.64924 22.65314 22.68004 22.68906 22.69132 22.69686 22.72213 22.74634 22.74882 22.76458 22.79309 41.55226 41.56479 41.57374 41.58203 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 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-0.10245 0.07867 0.16586 0.13244 -0.23304 -0.04492 -0.06611 0.12140 0.21196 0.13213 -0.09037 -0.11036 0.06173 -0.15588 -0.61823 0.29190 -0.34563 -0.14325 -0.12259 -0.02526 0.18431 -0.09353 0.02965 0.00127 -0.05136 0.10105 0.02489 -0.00808 -0.02784 -0.01430 0.03156 -0.02314 0.06973 0.00596 -0.00613 0.00539 -0.00002 -0.00291 -0.00391 -0.00137 -0.00134 0.00862 0.00525 -0.00023 0.00079 -0.00288 -0.00091 0.00173 0.00059 0.00031 -0.00239 -0.00060 0.00094 -0.00009 0.00197 0.00300 -0.00013 0.00192 -0.00021 0.00026 0.00000 -0.00001 0.00043 -0.00113 0.00081 0.00010 0.00000 0.00009 0.00005 0.00015 0.00037 0.00029 -0.00009 0.00006 0.00030 0.00016 -0.00007 0.00309 0.00006 0.00054 0.00011 0.00009 0.00003 -0.00139 0.00025 0.01068 0.00009 -0.00756 0.00454 0.00439 0.00196 -0.00034 -0.00480 0.00143 0.00296 0.00796 0.00834 0.00864 -0.00218 0.00136 0.00018 -0.01421 0.01670 0.01182 0.01069 -0.00306 0.00539 -0.01820 -0.00115 -0.01411 0.00809 -0.01188 0.00397 -0.00517 -0.01096 -0.00364 0.00320 -0.04456 -0.05376 -0.00438 -0.02791 0.03498 -0.00669 0.04744 -0.02962 -0.01324 -0.00650 0.00193 0.02752 0.10976 0.04314 -0.06548 -0.05013 -0.04652 0.02849 -0.02056 0.01730 -0.04018 -0.01969 -0.03333 0.01083 0.01959 -0.00225 0.00740 0.00705 -0.00939 -0.07435 -0.00398 -0.00772 0.00583 -0.00013 -0.00152 0.06165 0.03317 0.04393 0.22494 0.06857 -0.08994 -0.07431 0.09782 -0.09711 0.01712 0.04731 -0.11733 0.06453 0.10756 -0.00300 -0.01062 -0.09119 0.09475 0.19147 -0.17440 0.21818 0.23841 0.01736 0.01586 0.09816 -0.12751 -0.37105 -0.24584 1.33393 1.11141 -0.44730 0.11953 0.74928 0.21691 -0.62520 0.17735 -0.01970 0.40552 0.09133 0.13761 0.03922 0.33536 -0.03326 0.00533 0.14821 -0.29881 -0.06624 0.17320 0.54899 0.10308 -0.21736 -0.20314 -0.12374 -0.53433 0.00012 0.22537 -0.01365 -0.45321 -0.11269 -0.21769 0.39639 -0.20121 0.23515 0.22372 -0.41762 0.21657 -0.08411 -0.06090 -0.03679 -0.03694 -0.00568 -0.22009 0.09412 -0.22332 -0.07609 0.21973 -0.09105 -0.16912 -0.09121 -0.12670 0.14904 0.48356 -0.37138 0.35172 0.17016 0.51347 -0.23022 0.38089 -0.18210 0.23699 -0.10989 0.71358 0.16647 -0.07950 -0.25268 0.29551 0.15503 -0.18424 0.26807 -0.17388 0.16856 0.05435 0.13854 -0.05492 -0.00541 0.25315 0.14137 0.14059 0.53283 0.13416 -0.14765 -0.02656 -0.32945 0.26106 0.20542 -0.02272 0.22629 -0.23929 -0.29835 -0.04900 0.53845 0.01719 -0.00449 -0.04038 0.01049 0.17487 -0.24981 -0.49209 0.37806 0.52686 0.33123 0.75111 0.20011 0.05903 -0.82663 0.36414 -0.29511 -0.01337 0.51056 0.19980 0.23377 0.06857 0.21123 0.40966 0.56892 0.10212 0.10863 0.13132 -0.15586 0.26374 0.28055 1.30896 -1.02006 1.43639 0.04897 -0.08528 -0.39594 -0.20969 0.41461 0.03272 0.08452 -0.04656 -0.23246 0.10371 0.21545 0.05788 0.13133 0.26822 0.90753 -0.50956 0.50280 0.23960 0.22806 0.07831 -0.28929 0.13030 -0.08321 0.06133 0.16313 0.18252 0.14799 0.09329 0.05385 0.02867 -0.08445 0.04287 0.01228 -0.03216 0.02149 -0.01302 -0.00208 0.01720 0.01860 0.00522 0.03503 -0.09596 -0.08881 0.01771 0.00371 0.02041 0.01714 0.02372 0.02811 -0.01640 -0.02531 0.00489 0.00396 0.00044 -0.00720 -0.00600 -0.00120 0.01974 1 O 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 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 53 H 1S 2S 1 -4.8048 2.7870 -0.6167 5.5887 -192.5491 -147.2515 -148.8021 -0.7745 24.2782 1.8826 -29.6815 15.6161 14.0655 -0.7745 24.2782 1.8826 -233.8530 27.2724 -9.6725 2.0250 -11.6386 -12.4616 -10.3187 4.1424 -12.8440 7.2016 -12552.5799 -1924.1035 -866.7174 -17.6868 952.2115 28.0288 9.3192 11.7303 -14.1349 -1811.7693 -1844.3327 -455.5167 -32.4966 -20.2600 -37.6938 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2222999999998 AuxInfo=1/0/N:25,20,16,18,14,22,11,19,13,23,12,21,17,24,7,5,15,8,10,6,9,3,4,2,1/CRV:10.3,12.3,13.3,14.3,17.3,22.1,23.1,24.1/rA:53OO1O1O1CCCCCCCCCCC3CC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s1s6;s8;s5;s6;s9s11;s7;s2s8s12;s6;s10;s14s17;s10;s10;s3s9;s19;s17;s4s22s23;s21;s5;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;s1;s22;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5438638 0.1197259 0.1100466 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= 294 294 294 294 295 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 21321 NPrTT= 107562 LenC2= 18619 LenP2D= 58738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.62D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 294 294 294 294 295 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1115.85521211276 -1116.05964598730 -0.204433874537 -1116.25364639467 -0.194000407379 -1114.97836715517 1.275279239506 -1116.31411137667 -1.335744221506 -1116.44112612728 -0.127014750610 -1116.44287850528 -0.001752378000 -1116.44319051749 -0.000312012207 -1116.44322278025 -0.000032262756 -1116.44323104205 -0.000008261806 -1116.44348457399 -0.000253531935 -1116.44349701588 -0.000012441894 -1116.44349405795 0.000002957932 -1116.44349726411 -0.000003206162 -1116.44349737334 -0.000000109233 -1116.44349737419 -0.000000000840 -1116.44349737441 -0.000000000221 -1116.44349737438 0.000000000030 -1116.44349737446 -0.000000000086 -1116.44349737 19 1.112360660051e+03 -7.396619283603e+03 2.770775132114e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 939524096 MDV= 939331443 LenX= 939331443 LenY= 939237366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.89036588e+00 1.09647275e+00 -2.42632513e-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 8 8 8 8 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 1 0.029830879 -0.010121633 -0.031958091 0.015722402 -0.035856249 0.020501106 -0.027478411 0.012971819 0.036743599 0.054520485 0.003508175 -0.025728770 0.007225567 0.004166241 0.005375822 0.008694696 -0.000323565 -0.003812710 -0.003772930 0.003084048 -0.009574060 0.000415390 0.000797804 0.011338305 -0.013121121 0.011412612 0.012688897 0.001745191 -0.008292760 -0.005201233 0.004157634 0.008558302 -0.000114646 -0.001565233 -0.002395060 0.003171431 0.001604462 0.010929785 0.009302066 -0.005302566 -0.000649068 0.003283946 -0.005258272 0.024252961 -0.016232918 -0.001923969 0.001484521 -0.004492796 -0.024034752 0.007904781 0.006781182 0.004356034 0.000647652 -0.002162013 -0.005171230 -0.002664751 0.003715077 -0.000142220 -0.001448693 0.006682411 0.006589002 -0.017501298 -0.007218074 -0.004419638 0.000030449 -0.006452847 0.012433609 -0.017224216 -0.004760717 -0.028495052 0.008419257 0.017746893 -0.006476088 -0.009394779 0.007216758 -0.001258925 -0.004802735 -0.005778084 0.000449141 -0.000959756 0.008522132 -0.000061812 0.003128068 -0.007969574 0.002831229 0.005337074 -0.001554957 0.002220076 0.001814865 0.006198025 -0.003790073 0.004707003 -0.008137065 0.000551591 -0.007136092 0.001952646 -0.006901905 -0.004855004 0.001867249 -0.004948352 -0.000281221 -0.005925845 -0.004849019 0.004924861 0.001864153 -0.000067417 -0.000463796 -0.007372969 0.007026367 -0.001212163 -0.000222242 -0.003897354 0.004348966 0.001317319 -0.003766460 -0.003749749 0.000573473 -0.002176366 0.000195518 0.008535763 0.006602324 0.002326715 -0.001130662 -0.002228054 0.002147739 -0.006364736 -0.006808320 -0.002083681 0.003080874 0.005771051 0.001869256 0.000274178 -0.003696263 0.005321867 0.003379373 -0.003933915 -0.005380406 -0.002351233 -0.009031510 0.007310080 -0.009149175 0.005874633 -0.004024015 -0.000596274 0.002085829 -0.001939854 0.007517758 0.003903257 0.006206864 -0.001942397 -0.000395820 -0.002512466 -0.008377740 0.006079127 -0.001466366 -0.008163084 -0.005716927 -0.001067904 0.003114475 0.054520485 0.010360398 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1116.46682507347 -1116.46683645023 -0.000011376761 -1116.46683566886 0.000000781366 -1116.46683658308 -0.000000914221 -1116.46683660132 -0.000000018233 -1116.46683660598 -0.000000004660 -1116.46683660684 -0.000000000868 -1116.46683660698 -0.000000000138 -1116.46683660698 0.000000000001 -1116.46683661 9 1.110877747665e+03 -7.345578041485e+03 2.746206718289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 939524096 MDV= 939331443 LenX= 939331443 LenY= 939237366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.786174 -18.771114 -18.765578 -18.737871 -10.001969 -9.999221 -9.981633 -9.973303 -9.940492 -9.934003 -9.933220 -9.928222 -9.924983 -9.915172 -9.914008 -9.913416 -9.911930 -9.909961 -9.909875 -9.907737 -9.902978 -9.896517 -9.895957 -9.895247 -9.888819 -0.969993 -0.961949 -0.952357 -0.929412 -0.807090 -0.787145 -0.740479 -0.726105 -0.711975 -0.694781 -0.683601 -0.666845 -0.654617 -0.641743 -0.623926 -0.609150 -0.583492 -0.557727 -0.550873 -0.545511 -0.512156 -0.502444 -0.491868 -0.484618 -0.461829 -0.451224 -0.443182 -0.434319 -0.429087 -0.426911 -0.418155 -0.414415 -0.407885 -0.399021 -0.392814 -0.390152 -0.382443 -0.379704 -0.378397 -0.368074 -0.363910 -0.362670 -0.360483 -0.353762 -0.348978 -0.347846 -0.345142 -0.333951 -0.330288 -0.327270 -0.325206 -0.323215 -0.320794 -0.312982 -0.311050 -0.307675 -0.301849 -0.293287 -0.291471 -0.289408 -0.284041 -0.274166 -0.267785 -0.259781 -0.229554 -0.209144 -0.204142 -0.184245 -0.087275 -0.085514 -0.075928 0.018021 0.020142 0.057712 0.064594 0.068234 0.068344 0.071677 0.076094 0.088594 0.094778 0.101546 0.102283 0.109855 0.112805 0.117760 0.119066 0.120428 0.123440 0.125160 0.128117 0.134578 0.137916 0.139922 0.145425 0.149325 0.153616 0.157244 0.161300 0.166987 0.167927 0.173622 0.174528 0.176579 0.184671 0.187823 0.190318 0.194185 0.198121 0.198866 0.206344 0.207531 0.213329 0.218283 0.221785 0.223548 0.227429 0.234050 0.237164 0.246563 0.252978 0.253473 0.258972 0.264183 0.270060 0.274975 0.281333 0.282540 0.288599 0.301889 0.306379 0.308846 0.310823 0.317012 0.320406 0.335424 0.342912 0.345961 0.351816 0.357466 0.363434 0.369041 0.370397 0.373240 0.386603 0.394948 0.395620 0.399290 0.404126 0.413802 0.420633 0.430750 0.431556 0.436321 0.446338 0.449449 0.454634 0.457562 0.464315 0.472099 0.481435 0.483553 0.493627 0.499812 0.503804 0.510963 0.517872 0.526859 0.530978 0.534049 0.546408 0.551911 0.563893 0.570909 0.573176 0.584704 0.592265 0.603709 0.613704 0.617688 0.627515 0.635335 0.651193 0.657111 0.671391 0.681223 0.705334 0.725153 0.744118 0.765169 0.781248 0.789267 0.799615 0.822400 0.831842 0.839229 0.847355 0.848130 0.858248 0.869528 0.879382 0.883800 0.897116 0.908164 0.921822 0.936784 0.939904 0.948549 0.958711 0.963046 0.982721 0.991213 1.003020 1.005186 1.014539 1.021794 1.038111 1.048849 1.056247 1.071740 1.073041 1.089856 1.101788 1.110742 1.120247 1.125063 1.140675 1.153431 1.165691 1.171383 1.173563 1.184499 1.191006 1.207162 1.220185 1.235870 1.244689 1.254054 1.263106 1.284661 1.297294 1.331639 1.339943 1.343637 1.373876 1.374615 1.437587 1.452527 1.467646 1.521877 1.588901 1.635589 1.708712 1.717901 1.734938 1.787644 22.361925 22.446895 22.499838 22.538982 22.558478 22.586594 22.602043 22.609600 22.611358 22.628189 22.640102 22.647164 22.670883 22.676567 22.679145 22.687325 22.708487 22.729175 22.742661 22.751395 22.786630 41.543918 41.551731 41.558697 41.569579 29.117305 29.116577 29.116239 29.117298 15.955102 15.955473 15.958589 15.956534 15.958115 15.958521 15.954794 15.955836 15.956949 15.956007 15.956523 15.955899 15.956758 15.953746 15.957252 15.954480 15.952724 15.955215 15.955302 15.956570 15.955560 2.549465 2.630839 2.582030 2.621518 1.366462 1.399047 1.444843 1.442842 1.425259 1.592062 1.483458 1.493842 1.511037 1.479761 1.462730 1.452891 1.412525 1.456353 1.350908 1.471279 1.360277 1.632766 1.576678 1.377637 1.209280 1.163786 1.298941 1.252112 1.109073 1.094238 1.230851 1.219790 1.237698 1.379864 1.363810 1.303648 1.228010 1.559385 1.483866 1.552529 1.206036 1.301002 1.331797 1.563025 1.343948 1.339741 1.369857 1.304872 1.450586 1.546926 1.361180 1.426558 1.510318 1.361802 1.474385 1.597295 1.346291 1.678361 1.559334 1.385311 1.398059 1.610772 1.556164 2.161238 1.472389 2.352839 2.294240 2.327789 1.851703 2.039093 2.025570 1.668406 1.418623 1.429656 1.317363 1.200161 1.129702 1.069345 1.186815 1.197155 1.290859 1.268517 1.284391 1.300283 1.382843 1.302290 1.226633 1.242192 1.139192 1.154810 1.172914 1.225586 1.320691 1.303463 1.243122 1.226386 1.322773 1.379236 1.274300 1.275558 1.403542 1.491891 1.308756 1.495847 1.519327 1.331095 1.489744 1.416434 1.380766 1.554566 1.459278 1.476376 1.459520 1.412572 1.581840 1.557847 1.570195 1.727989 1.315099 1.496097 1.591473 1.587807 1.663770 1.603737 1.757163 1.685092 1.525135 1.626964 1.664513 1.700124 1.628345 1.846144 1.660364 1.840525 1.759552 1.601928 1.809130 1.874001 2.203264 2.003305 2.166438 2.112388 2.008563 2.266773 2.181867 1.942805 2.415164 2.305338 2.420269 2.066740 2.025457 2.210420 1.808849 2.480979 2.038559 2.061933 2.121484 2.044415 2.207593 2.353081 2.045218 2.155608 2.081882 2.026902 2.456262 2.176447 2.333831 2.389449 2.459267 2.368844 2.188270 2.173418 2.206405 2.087207 2.140576 2.147208 2.342214 2.038261 2.007964 2.221935 2.158747 2.227385 2.362079 2.065986 2.034308 2.150657 2.089216 2.085357 2.400932 2.439116 2.504669 2.609935 2.537751 2.341585 2.418738 2.512399 2.731307 2.736226 2.717840 2.650046 2.842178 2.566386 2.716394 2.944254 2.793071 2.935343 2.947966 2.871520 2.953450 2.995871 2.873591 2.891980 2.953880 2.894886 2.983418 3.031803 2.782473 2.991768 2.923170 2.686816 2.904588 2.941942 2.696072 2.752484 2.902914 2.766260 2.725742 2.730388 2.753755 2.726219 2.715135 2.891212 2.889804 2.768983 2.845869 2.687147 2.795349 2.835034 2.792586 2.835590 2.761102 2.855444 2.851994 3.010216 2.859655 3.048929 2.851757 3.065606 3.319978 3.231318 3.426416 3.451691 5.126553 5.126038 5.088923 5.165173 57.419415 57.416786 57.414376 57.409024 57.414875 57.407949 57.406247 57.397295 57.390967 57.402278 57.388805 57.405757 57.381708 57.382647 57.395703 57.397643 57.394890 57.397523 57.396913 57.393540 57.406752 105.842739 105.843950 105.842680 105.842923 1.110877747665D+03 PT15222S 2017-07-27T06:19:15.000+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 1 O 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 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|53 H 1S|2S 1.13223 0.85949 0.93524 0.92705 1.17768 1.29391 1.00801 0.37657 0.46670 0.26565 1.13247 0.85917 0.97319 0.85748 1.30499 1.10994 0.97942 0.39145 0.24176 0.31897 1.13248 0.85917 0.97337 0.86054 1.13328 1.22127 1.03635 0.32587 0.38722 0.25186 1.13247 0.85920 0.97363 0.84733 1.06674 1.35437 0.97267 0.23309 0.44675 0.32306 1.17428 0.81388 0.71706 0.61143 0.87353 0.85189 0.91388 0.02811 0.03024 0.12697 1.17435 0.81379 0.72072 0.54737 0.84091 0.87640 0.86776 -0.01970 -0.01631 -0.12362 1.17427 0.81389 0.71762 0.61181 0.87287 0.85283 0.91053 0.04541 0.02846 0.12567 1.17431 0.81382 0.71687 0.66167 0.86031 0.86814 0.90285 0.02937 0.08975 0.17825 1.17437 0.81369 0.74194 0.52094 0.92255 0.90977 0.72714 0.06804 0.02202 -0.08555 1.17433 0.81374 0.71552 0.61558 0.85183 0.86402 0.86765 0.01103 -0.07542 -0.08314 1.17423 0.81415 0.72103 0.62364 0.85459 0.90581 0.92572 0.08955 0.18209 0.29869 1.17419 0.81395 0.72017 0.70514 0.86830 0.91234 0.93123 0.12388 0.15451 0.25899 1.17424 0.81410 0.72115 0.62956 0.89817 0.84653 0.94074 0.15196 0.08579 0.29427 1.17424 0.81411 0.72230 0.64266 0.87317 0.89721 0.91404 0.06439 0.17174 0.21955 1.17464 0.81361 0.79030 0.38684 0.90783 0.85788 0.68527 0.03513 0.08420 0.13260 1.17418 0.81419 0.71970 0.73935 0.93593 0.93673 0.86145 0.22556 0.26099 0.14870 1.17448 0.81375 0.76001 0.37894 0.91704 0.89779 0.73421 -0.12682 -0.22809 0.12191 1.17419 0.81409 0.71984 0.69145 0.89368 0.89425 0.91913 0.16047 0.15468 0.23515 1.17424 0.81414 0.71966 0.65316 0.86675 0.91103 0.90552 0.04606 0.21640 0.20591 1.17419 0.81419 0.72053 0.73458 0.93176 0.94301 0.85688 0.24270 0.26575 0.14764 1.17459 0.81359 0.79484 0.35204 0.83317 0.85337 0.79498 0.12154 0.08341 0.11105 1.17418 0.81409 0.72430 0.64153 0.88927 0.89345 0.93351 0.09897 0.15073 0.25395 1.17435 0.81387 0.74658 0.62577 0.91622 0.92365 0.80283 0.15393 0.22928 0.23959 1.17458 0.81385 0.79451 0.33604 0.84262 0.93861 0.70833 0.05358 0.03271 0.13649 1.17415 0.81421 0.72683 0.69723 0.94059 0.88821 0.93013 0.22757 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0.00629 -0.02883 -0.02460 0.00638 0.00054 -0.00282 -0.01069 0.01360 0.00126 0.00034 1 O 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 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 53 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 1 O 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 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|53 H 1S|2S 1.13234 0.85941 0.94079 0.93908 1.20381 1.26274 0.97219 0.42487 0.46417 0.26547 1.13253 0.85913 0.97483 0.87196 1.29304 1.09688 0.98081 0.40017 0.26088 0.32505 1.13254 0.85912 0.97621 0.87494 1.11009 1.23032 1.02436 0.33039 0.39912 0.26421 1.13255 0.85914 0.97674 0.86722 1.04332 1.35025 0.96656 0.24698 0.45714 0.33604 1.17432 0.81390 0.71623 0.62047 0.86497 0.84304 0.91211 0.02355 0.02452 0.12093 1.17441 0.81380 0.72049 0.56049 0.82648 0.86442 0.86541 -0.00155 -0.01420 -0.09827 1.17431 0.81390 0.71650 0.63001 0.86703 0.84429 0.90530 0.04431 0.02804 0.13701 1.17434 0.81383 0.71552 0.67510 0.85925 0.86102 0.89746 0.02249 0.08047 0.16387 1.17453 0.81369 0.73750 0.57586 0.89736 0.89614 0.69984 0.06171 0.03288 -0.04313 1.17436 0.81375 0.71427 0.62955 0.84714 0.86154 0.86226 0.01757 -0.05733 -0.07085 1.17428 0.81418 0.72000 0.64433 0.84224 0.89839 0.92063 0.09347 0.18235 0.26462 1.17423 0.81398 0.71820 0.72377 0.85889 0.90615 0.92722 0.11736 0.15069 0.25066 1.17429 0.81414 0.71994 0.64710 0.89386 0.83423 0.93244 0.15436 0.08568 0.27632 1.17428 0.81413 0.72106 0.65716 0.86113 0.89067 0.90906 0.06360 0.16644 0.21556 1.17470 0.81364 0.78988 0.40584 0.89691 0.84415 0.68414 0.03618 0.08183 0.12879 1.17420 0.81421 0.71871 0.74370 0.93034 0.93100 0.86126 0.22375 0.25464 0.14722 1.17453 0.81376 0.76064 0.40345 0.90497 0.89637 0.72415 -0.12676 -0.21673 0.12211 1.17423 0.81412 0.71867 0.70293 0.88484 0.88790 0.91315 0.16019 0.15276 0.23290 1.17427 0.81415 0.71857 0.66883 0.86016 0.90570 0.90060 0.04931 0.20012 0.19504 1.17422 0.81420 0.71945 0.74316 0.92906 0.93776 0.84517 0.24143 0.25448 0.14504 1.17470 0.81365 0.79359 0.38648 0.80486 0.84907 0.77757 0.11573 0.08562 0.08913 1.17424 0.81412 0.72196 0.66692 0.87697 0.88729 0.92423 0.10184 0.16086 0.23579 1.17438 0.81391 0.74576 0.63255 0.90415 0.91929 0.79901 0.14101 0.21133 0.24455 1.17465 0.81388 0.79281 0.35224 0.83355 0.92968 0.69447 0.04894 0.03277 0.14827 1.17419 0.81426 0.72589 0.71370 0.93645 0.87972 0.92287 0.22370 0.16789 0.21232 0.51364 0.22307 0.51737 0.23244 0.50679 0.26014 0.51659 0.25937 0.51550 0.24273 0.50269 0.22114 0.51035 0.24850 0.50840 0.21389 0.51374 0.27681 0.51583 0.25483 0.51337 0.26760 0.51314 0.25068 0.51200 0.24168 0.51025 0.25340 0.50936 0.26494 0.51366 0.24937 0.51402 0.28300 0.51108 0.22346 0.51192 0.26069 0.51351 0.27925 0.50668 0.21860 0.48702 0.17382 0.50858 0.24432 0.50758 0.25873 0.51124 0.23440 0.50130 0.25676 0.50679 0.22138 0.50495 0.24421 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 O O O O 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 H -0.464863 -0.195272 -0.201295 -0.235933 -0.114036 0.288530 -0.160713 -0.263351 0.153625 0.207733 -0.554492 -0.641146 -0.532351 -0.473091 0.143946 -0.799027 0.543511 -0.641699 -0.486752 -0.803975 0.109593 -0.564229 -0.585950 0.178768 -0.770967 0.263287 0.250183 0.233064 0.224039 0.241767 0.276166 0.241152 0.277713 0.209459 0.229342 0.219028 0.236182 0.246324 0.236352 0.225703 0.236967 0.202982 0.265456 0.227391 0.207237 0.274721 0.339155 0.247096 0.233688 0.254365 0.241944 0.271830 0.250839 0.00000 -2.12541905e+00 1.21232663e+00 -3.60892752e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4023 3.0814 -0.9173 6.2866 -195.5854 -147.1271 -148.9019 0.4036 25.6094 2.0402 -31.7139 16.7444 14.9695 0.4036 25.6094 2.0402 -259.6319 27.3863 -15.5282 -1.2900 -9.4710 -11.2829 -16.7545 7.3273 -14.6200 5.6279 -12972.2751 -1965.6152 -886.5819 41.1991 1001.7556 38.3688 8.7127 44.4013 -20.0591 -1836.9753 -1880.1952 -467.7518 -34.1569 -10.5096 -35.6481 0 -1116.4668366 4.708E-9 2.727E-5 -23.578515,12.4490317,11.1294833,0.3000873,19.0399261,1.516825 C01 [X(C21H28O4)] -2.125419 1.2123266 -0.3608928 @ 0.000054171 0.000041715 -0.000018726 -0.000000333 -0.000000418 0.000013971 -0.000043479 0.000033396 0.000076291 0.000009339 -0.000005006 -0.000005470 0.000007084 -0.000001894 -0.000031450 0.000022037 0.000049292 0.000042110 -0.000019678 0.000049045 0.000016121 0.000012450 -0.000026093 -0.000055077 -0.000101036 -0.000043062 0.000043741 -0.000015981 0.000003184 0.000041176 0.000034511 0.000031124 0.000030612 -0.000002284 -0.000051022 -0.000070740 -0.000052028 -0.000040005 -0.000012084 0.000011483 -0.000038812 0.000015759 0.000019603 -0.000022264 0.000056462 0.000022748 -0.000001419 -0.000043477 0.000021008 -0.000035616 -0.000021533 -0.000031971 -0.000017271 -0.000002817 0.000001789 0.000008590 0.000021769 -0.000020047 0.000012850 -0.000050251 0.000082780 0.000069823 -0.000081165 -0.000000100 -0.000006135 0.000039621 -0.000036815 0.000029253 0.000014904 0.000041549 -0.000022254 -0.000013759 0.000038448 0.000024268 -0.000060425 0.000000351 -0.000013239 0.000013265 0.000010661 -0.000016087 0.000004797 0.000001297 0.000017355 0.000009972 0.000009858 0.000018962 -0.000011333 0.000005024 0.000011715 0.000006628 -0.000012587 0.000017967 0.000016820 -0.000011112 -0.000014746 0.000004150 -0.000008168 0.000012270 0.000001785 -0.000003730 -0.000001052 -0.000012313 -0.000006992 0.000013666 0.000008649 0.000009602 0.000001464 -0.000017561 0.000000846 -0.000001002 0.000006795 -0.000007205 0.000019660 0.000000872 -0.000004311 0.000001242 0.000005667 0.000013231 0.000005083 0.000008276 0.000022321 0.000017663 -0.000013255 -0.000000162 -0.000018902 -0.000020581 -0.000016705 -0.000009099 0.000006662 0.000026778 -0.000006561 0.000010842 -0.000003725 0.000001636 0.000018071 -0.000007547 -0.000017416 0.000004608 -0.000033079 -0.000022735 -0.000003479 0.000002407 -0.000019850 -0.000022098 -0.000010177 -0.000010249 -0.000003151 0.000012042 0.000000596 -0.000005647 -0.000026518 0.000006268 0.000007258 0.000005355 -0.000022008 0.000004066 -0.000023001 -0.000013874 0.000024672 316.2222999999998 AuxInfo=1/0/N:25,20,16,18,14,22,11,19,13,23,12,21,17,24,7,5,15,8,10,6,9,3,4,2,1/CRV:10.3,12.3,13.3,14.3,17.3,22.1,23.1,24.1/rA:53OO1O1O1CCCCCCCCCCC3CC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s1s6;s8;s5;s6;s9s11;s7;s2s8s12;s6;s10;s14s17;s10;s10;s3s9;s19;s17;s4s22s23;s21;s5;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;s1;s22;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000102178 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H28O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.2222999999998 0 1 AuxInfo=1/0/N:25,20,16,18,14,22,11,19,13,23,12,21,17,24,7,5,15,8,10,6,9,3,4,2,1/CRV:10.3,12.3,13.3,14.3,17.3,22.1,23.1,24.1/rA:53OO1O1O1CCCCCCCCCCC3CC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s1s6;s8;s5;s6;s9s11;s7;s2s8s12;s6;s10;s14s17;s10;s10;s3s9;s19;s17;s4s22s23;s21;s5;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;s1;s22;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15785.inp" -scrdir="/scratch/" chk=000102178-Freq.chk nprocshared=4 mem=7GB #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 000102178 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 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000108 0.000034 0.021797 0.005368 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.512345e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2372.0267210315 306 712 306 93 93 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 53 53 53 1.00e+00 60 F C21H28O4 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 0 316.2222999999998 AuxInfo=1/0/N:25,20,16,18,14,22,11,19,13,23,12,21,17,24,7,5,15,8,10,6,9,3,4,2,1/CRV:10.3,12.3,13.3,14.3,17.3,22.1,23.1,24.1/rA:53OO1O1O1CCCCCCCCCCC3CC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s1s6;s8;s5;s6;s9s11;s7;s2s8s12;s6;s10;s14s17;s10;s10;s3s9;s19;s17;s4s22s23;s21;s5;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;s1;s22;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5438638 0.1197259 0.1100466 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= 21321 NPrTT= 107562 LenC2= 18619 LenP2D= 58738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.62D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 294 294 294 294 295 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1115.89599461165 -1116.08487655469 -0.188881943037 -1116.22207195029 -0.137195395601 -1115.20408976183 1.017982188460 -1116.37943591356 -1.175346151727 -1116.45218313245 -0.072747218892 -1116.46608552492 -0.013902392466 -1116.46667276042 -0.000587235502 -1116.46671928707 -0.000046526646 -1116.46673450980 -0.000015222735 -1116.46682718535 -0.000092675549 -1116.46683641943 -0.000009234080 -1116.46683352174 0.000002897686 -1116.46683674134 -0.000003219598 -1116.46683685066 -0.000000109319 -1116.46683685192 -0.000000001258 -1116.46683685249 -0.000000000576 -1116.46683685252 -0.000000000021 -1116.46683685251 0.000000000001 -1116.46683685 19 1.110877738780e+03 -7.345578014696e+03 2.746206718031e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303748 IEndB= 303748 NGot= 939524096 MDV= 939330931 LenX= 939330931 LenY= 939236854 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523256 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= 770000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 4.23D+02 1.20D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 1.83D+02 3.22D+00. 159 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 3.53D-01 5.63D-02. 159 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 1.47D-04 9.49D-04. 85 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 1.08D-08 5.77D-06. 5 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 1.00D-12 1.38D-07. 3 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 1.99D-15 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 729 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.065 -5.576 211.570 -13.206 1.093 178.621 471.685 -27.162 370.024 -57.860 -0.347 360.001 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12018.800S 2017-07-27T07:09:59.000+02:00 -18.78617 -18.77111 -18.76557 -18.73787 -10.00197 -9.99922 -9.98163 -9.97330 -9.94049 -9.93400 -9.93322 -9.92822 -9.92499 -9.91517 -9.91401 -9.91342 -9.91193 -9.90996 -9.90988 -9.90774 -9.90298 -9.89652 -9.89596 -9.89525 -9.88882 -0.96999 -0.96195 -0.95236 -0.92941 -0.80709 -0.78715 -0.74048 -0.72610 -0.71197 -0.69478 -0.68360 -0.66684 -0.65462 -0.64174 -0.62393 -0.60915 -0.58349 -0.55773 -0.55087 -0.54551 -0.51216 -0.50244 -0.49187 -0.48462 -0.46183 -0.45122 -0.44318 -0.43432 -0.42909 -0.42691 -0.41815 -0.41441 -0.40788 -0.39902 -0.39281 -0.39015 -0.38244 -0.37970 -0.37840 -0.36807 -0.36391 -0.36267 -0.36048 -0.35376 -0.34898 -0.34785 -0.34514 -0.33395 -0.33029 -0.32727 -0.32521 -0.32321 -0.32079 -0.31298 -0.31105 -0.30767 -0.30185 -0.29329 -0.29147 -0.28941 -0.28404 -0.27417 -0.26778 -0.25978 -0.22955 -0.20914 -0.20414 -0.18424 -0.08727 -0.08551 -0.07593 0.01802 0.02014 0.05771 0.06459 0.06824 0.06834 0.07168 0.07610 0.08859 0.09478 0.10155 0.10228 0.10985 0.11281 0.11776 0.11907 0.12043 0.12344 0.12516 0.12812 0.13458 0.13792 0.13992 0.14543 0.14932 0.15362 0.15724 0.16130 0.16699 0.16793 0.17362 0.17453 0.17658 0.18467 0.18782 0.19032 0.19418 0.19812 0.19887 0.20635 0.20753 0.21333 0.21828 0.22178 0.22355 0.22743 0.23405 0.23716 0.24656 0.25298 0.25347 0.25897 0.26418 0.27006 0.27498 0.28133 0.28254 0.28860 0.30189 0.30638 0.30885 0.31082 0.31701 0.32041 0.33543 0.34291 0.34596 0.35182 0.35747 0.36344 0.36904 0.37040 0.37324 0.38660 0.39495 0.39562 0.39929 0.40413 0.41380 0.42063 0.43075 0.43155 0.43632 0.44634 0.44945 0.45464 0.45756 0.46432 0.47210 0.48144 0.48355 0.49363 0.49981 0.50380 0.51096 0.51788 0.52686 0.53098 0.53405 0.54641 0.55191 0.56389 0.57091 0.57318 0.58470 0.59227 0.60371 0.61370 0.61769 0.62751 0.63534 0.65120 0.65711 0.67139 0.68122 0.70534 0.72515 0.74412 0.76517 0.78125 0.78927 0.79962 0.82240 0.83184 0.83922 0.84735 0.84813 0.85825 0.86953 0.87938 0.88380 0.89712 0.90817 0.92182 0.93678 0.93990 0.94855 0.95871 0.96305 0.98272 0.99121 1.00302 1.00518 1.01454 1.02179 1.03811 1.04885 1.05625 1.07174 1.07304 1.08986 1.10179 1.11074 1.12025 1.12506 1.14067 1.15343 1.16569 1.17138 1.17356 1.18450 1.19100 1.20716 1.22018 1.23587 1.24469 1.25405 1.26310 1.28466 1.29729 1.33164 1.33995 1.34363 1.37388 1.37462 1.43759 1.45253 1.46765 1.52188 1.58890 1.63559 1.70871 1.71790 1.73494 1.78764 22.36192 22.44690 22.49984 22.53898 22.55848 22.58659 22.60204 22.60960 22.61136 22.62819 22.64010 22.64716 22.67088 22.67657 22.67914 22.68733 22.70849 22.72918 22.74266 22.75139 22.78663 41.54392 41.55173 41.55870 41.56958 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 O O O O 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 H -0.464861 -0.195281 -0.201307 -0.235932 -0.114107 0.288593 -0.160758 -0.263378 0.153587 0.207739 -0.554477 -0.641169 -0.532325 -0.473069 0.143976 -0.799029 0.543525 -0.641721 -0.486749 -0.803973 0.109616 -0.564262 -0.585921 0.178779 -0.770974 0.263292 0.250217 0.233074 0.224041 0.241765 0.276167 0.241156 0.277705 0.209455 0.229338 0.219030 0.236190 0.246322 0.236349 0.225707 0.236965 0.202985 0.265460 0.227389 0.207237 0.274716 0.339156 0.247099 0.233695 0.254350 0.241947 0.271830 0.250842 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O C C C C C C C C C C C C C C C C C C C C C -0.125705 -0.195281 -0.201307 -0.235932 0.149185 0.288593 0.089459 -0.030304 0.153587 0.207739 -0.088671 -0.123846 -0.045166 -0.024701 0.143976 -0.080168 0.543525 -0.179049 -0.018304 -0.094630 0.109616 -0.083468 -0.331571 0.178779 -0.006356 0.00000 -2.12981305e+00 1.20407039e+00 -3.62738417e-01 3.00065079e+02 -5.57616011e+00 2.11569762e+02 -1.32057790e+01 1.09324560e+00 1.78621338e+02 -9.7788 -7.1151 -0.0009 -0.0007 0.0002 9.9451 30.6268 46.1143 64.8321 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5147 46.0452 64.8015 67.5680 90.8797 97.3084 111.3265 121.5507 152.0474 157.1336 178.4590 191.5016 201.8002 210.0370 226.2811 234.0872 246.7976 259.7720 269.3847 275.6973 281.7647 285.3131 322.3681 337.9523 351.9350 359.5408 374.6055 379.3334 406.7485 413.1407 427.5643 448.7156 462.7440 492.4849 495.8504 519.6521 529.5097 546.0501 571.8640 594.7254 613.8645 622.1531 638.5449 650.1519 676.8985 726.7983 746.5920 776.4080 790.3491 803.2712 818.6953 840.7769 869.7290 883.3345 904.9226 908.8514 915.7813 924.1952 939.1315 945.8755 951.8680 967.1130 972.7828 989.2433 999.6961 1015.8466 1023.6930 1030.8125 1042.4644 1045.7822 1061.7136 1071.7828 1091.3209 1102.9479 1111.6093 1117.9671 1122.2978 1127.7929 1152.0305 1164.7761 1177.8013 1179.9172 1191.6853 1206.8809 1209.7904 1214.5385 1218.5597 1233.0166 1242.3408 1256.6049 1263.6506 1276.3625 1279.5056 1285.5069 1291.1804 1293.3418 1305.4171 1309.1232 1324.2799 1329.3793 1333.8167 1342.3935 1348.2846 1351.3541 1368.7144 1371.8303 1383.1509 1408.0446 1437.4535 1443.3660 1444.8684 1450.3905 1452.7507 1463.6709 1467.8273 1474.8567 1476.9589 1479.4237 1480.5009 1489.9820 1492.4187 1584.9075 1611.6674 1615.4235 1625.3470 2910.2343 2954.4974 2955.3586 2968.1403 2972.6651 2982.3781 2983.2094 2990.4516 2991.1938 2993.5813 2995.4518 2997.9011 3002.8820 3037.7638 3043.1078 3059.6505 3062.8047 3070.4617 3073.9207 3078.6267 3080.1902 3081.0377 3082.8580 3100.4157 3109.7733 3116.1550 3130.1068 3563.9087 7.3131 4.4576 4.9724 3.1488 2.9190 3.8092 1.2739 4.0534 3.9979 2.8936 1.9508 3.0982 2.8090 2.0226 2.3204 1.3658 2.1670 2.9048 3.2623 2.7414 2.5042 1.3802 3.5106 3.2524 4.0688 2.8793 2.6601 3.3719 3.8254 3.3133 3.1815 3.3665 2.7215 4.0396 3.8631 3.1402 2.6772 3.8825 3.4947 3.2154 4.0204 3.0215 3.1531 3.4289 3.5853 3.6579 2.8751 2.1785 2.0102 2.2876 2.1122 2.7073 2.4092 1.4835 2.2763 2.0694 2.3108 2.4885 2.2047 1.8084 1.8267 2.5728 1.9900 2.3284 2.3001 1.9945 1.8728 1.8480 1.9973 1.9077 3.2247 2.9770 1.9215 2.0417 1.9780 1.5730 2.7954 1.7767 2.2375 1.7294 1.9429 1.5527 2.0751 1.7859 1.8826 1.8745 1.7346 1.7051 1.7155 1.6732 1.5326 1.7669 1.6794 1.4688 1.5475 1.3849 1.5136 1.5034 1.3839 1.5293 1.4573 1.8761 1.4423 1.3751 1.4343 1.2304 1.2284 1.1875 1.0699 1.0779 1.0666 1.0825 1.0874 1.0680 1.0872 1.0789 1.0751 1.0602 1.0576 1.0768 1.0574 10.0007 8.8457 8.9134 7.7900 1.0793 1.0666 1.0799 1.0641 1.0692 1.0721 1.0687 1.0390 1.0404 1.0576 1.0601 1.0411 1.0660 1.0968 1.0980 1.0984 1.0950 1.1017 1.0983 1.0998 1.0905 1.0940 1.0979 1.0989 1.0989 1.0911 1.1027 1.0663 0.0040 0.0056 0.0123 0.0085 0.0142 0.0213 0.0093 0.0353 0.0545 0.0421 0.0366 0.0669 0.0674 0.0526 0.0700 0.0441 0.0778 0.1155 0.1395 0.1228 0.1171 0.0662 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