Gaussian 09 GINC-KIMIK2020 CBGUSER 000251634 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 312.2335999999998 0 1 AuxInfo=1/0/N:23,15,19,16,14,13,10,11,9,21,20,25,18,22,17,6,8,5,7,24,4,12,3,1,2/CRV:10.3,11.3,12.3,13.3,14.3,15.3,20.3,23.1,24.1,25.1/rA:53O1O1O1CCCCCCCCCCCCCC3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s5;s7s9;s7;s8s10;s6;s4;s14;s12s16;s1s8;s12;s12;s17;s20;s18;s2s21s22;s3s22;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s19;s19;s19;s20;s21;s23;s23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13405.inp" -scrdir="/scratch/" chk=000251634.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251634 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 19 19 19 20 20 21 21 22 22 23 23 23 25 18 24 25 5 8 9 15 6 10 26 7 14 27 11 12 28 13 18 29 11 30 31 13 32 33 34 35 17 19 20 36 37 16 38 39 40 41 42 17 43 44 21 23 45 46 47 22 48 24 49 24 25 50 51 52 53 1.2106 1.2151 1.2129 1.5633 1.5632 1.5396 1.5356 1.535 1.5367 1.1213 1.5573 1.5369 1.1173 1.5447 1.5658 1.1201 1.5525 1.5208 1.1142 1.5381 1.1062 1.1081 1.5465 1.1006 1.1029 1.108 1.1086 1.5286 1.5404 1.5155 1.108 1.101 1.5333 1.1071 1.1079 1.0959 1.0984 1.0949 1.5019 1.111 1.1099 1.3422 1.5046 1.0976 1.097 1.0968 1.342 1.0998 1.4751 1.0921 1.4908 1.4911 1.0979 1.0994 1.1002 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 14 6 6 6 11 11 12 4 4 4 13 13 18 4 4 4 11 11 30 5 5 5 13 13 32 7 7 7 9 9 34 7 7 7 17 17 19 8 8 8 10 10 36 6 6 6 16 16 38 4 4 4 40 40 41 14 14 14 17 17 43 12 12 16 1 1 8 12 12 12 45 45 46 12 12 22 17 17 24 20 20 24 18 18 18 50 50 51 2 2 21 3 3 22 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 8 9 15 9 15 15 6 10 26 10 26 26 7 14 27 14 27 27 11 12 28 12 28 28 13 18 29 18 29 29 11 30 31 30 31 31 13 32 33 32 33 33 9 34 35 34 35 35 17 19 20 19 20 20 10 36 37 36 37 37 16 38 39 38 39 39 40 41 42 41 42 42 17 43 44 43 44 44 16 21 21 8 23 23 45 46 47 46 47 47 22 48 48 24 49 49 24 25 25 50 51 52 51 52 52 21 22 22 22 53 53 100.8291 107.1675 113.4164 115.242 109.561 110.3868 110.808 103.7021 108.0729 119.4686 107.3834 106.9045 107.5084 111.2633 109.5442 110.5878 109.1094 108.7965 111.633 110.7909 107.7304 112.019 107.7392 106.6578 104.3201 113.0507 109.3815 112.5347 109.1732 108.2792 110.166 110.5054 110.5311 109.9853 109.9257 105.6386 104.1664 112.0346 111.5883 111.6434 110.9886 106.5288 113.2236 109.9037 109.6775 109.2041 108.7124 105.8478 108.3099 112.944 108.7554 108.3834 111.9807 106.5225 107.491 110.4212 110.5145 110.8522 111.3663 106.2325 111.2526 109.9144 110.3989 109.6765 109.7425 105.7065 111.8265 111.5224 111.8231 106.973 107.3822 107.0257 110.6799 110.414 109.6661 109.5583 111.299 105.0889 115.9114 122.6425 121.4461 122.9267 121.4924 115.5726 111.2992 111.4266 111.8216 107.6233 107.3769 107.0551 124.427 115.6008 119.9636 123.4886 122.3957 114.1141 121.6564 121.5311 116.8123 111.1257 112.4215 111.0269 107.4816 106.6626 107.8625 122.9145 121.6668 115.4168 121.94 122.7769 115.2831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 26 26 26 4 4 4 6 6 6 26 26 26 5 5 5 14 14 14 27 27 27 5 5 5 7 7 7 27 27 27 6 6 6 12 12 12 28 28 28 6 6 6 11 11 11 28 28 28 4 4 4 18 18 18 29 29 29 4 4 13 13 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 7 7 19 19 20 20 7 7 7 17 17 17 20 20 20 7 7 17 17 19 19 6 6 6 38 38 38 39 39 39 14 14 43 43 44 44 12 12 16 16 1 1 1 8 8 8 12 12 48 48 17 17 49 49 20 20 25 25 20 20 24 24 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 21 21 21 21 23 23 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 6 10 26 6 10 26 6 10 26 13 18 29 13 18 29 13 18 29 11 30 31 11 30 31 11 30 31 40 41 42 40 41 42 40 41 42 7 14 27 7 14 27 7 14 27 13 32 33 13 32 33 13 32 33 11 12 28 11 12 28 11 12 28 16 38 39 16 38 39 16 38 39 9 34 35 9 34 35 9 34 35 17 19 20 17 19 20 17 19 20 10 36 37 10 36 37 10 36 37 1 23 1 23 1 23 7 34 35 7 34 35 7 34 35 8 36 37 8 36 37 8 36 37 16 21 16 21 16 21 45 46 47 45 46 47 45 46 47 22 48 22 48 22 48 17 43 44 17 43 44 17 43 44 12 21 12 21 12 21 24 49 24 49 50 51 52 50 51 52 24 25 24 25 2 22 2 22 2 21 2 21 3 53 3 53 173.7987 44.4274 -68.8006 -65.3031 165.3256 52.0976 56.7777 -72.5936 174.1784 -36.2425 -158.8224 80.4448 -151.2304 86.1897 -34.543 83.5833 -38.9966 -159.7293 58.8623 -62.8787 -179.4548 170.1498 48.4088 -68.1673 -65.0931 173.166 56.5899 -51.7084 68.0259 -172.1749 -163.4957 -43.7614 76.0377 68.5632 -171.7025 -51.9034 62.63 -176.1437 -55.8107 -176.9862 -55.7598 64.5732 -55.1921 66.0342 -173.6328 -35.147 -155.9796 84.6656 -159.047 80.1204 -39.2344 78.9217 -41.9108 -161.2656 -54.985 179.424 63.109 -176.6339 57.7751 -58.5399 63.7355 -61.8555 -178.1705 -176.2868 62.0343 -54.1917 -56.879 -178.5578 65.2162 62.9399 -58.739 -174.965 52.4742 -69.9399 174.0887 177.384 54.9699 -61.0015 -65.6145 171.9714 56.0 -54.482 65.5718 -176.4015 -179.8561 -59.8024 58.2244 62.4945 -177.4517 -59.4249 15.5211 -105.5144 137.241 138.4381 17.4026 -99.842 -101.3107 137.6538 20.4092 106.4938 -74.5441 -11.3834 167.5787 -132.149 46.8131 -54.5049 68.2976 -176.6596 67.5442 -169.6533 -54.6104 -176.5468 -53.7443 61.2985 12.0582 132.8225 -109.1288 133.1521 -106.0836 11.9651 -108.1589 12.6054 130.6541 54.3955 -125.672 -68.4703 111.4621 174.3155 -5.7521 -175.4623 -55.3249 64.4451 -55.4507 64.6867 -175.5433 65.2127 -174.6499 -54.8799 125.204 -55.8648 5.545 -175.5239 -112.7804 66.1508 53.9269 -67.5586 177.1021 175.7442 54.2586 -61.0806 -68.5478 169.9667 54.6274 -54.4773 125.5894 67.5114 -112.4219 -176.7024 3.3643 1.2457 -179.246 -178.8256 0.6827 102.7375 -136.7447 -15.8075 -76.2408 44.2769 165.2141 -0.7618 179.0659 -179.6492 0.1785 -176.5838 3.9106 3.8711 -175.6345 176.3356 -4.152 -3.4998 176.0126 1.9663 -178.0498 -178.1981 1.7858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 18560 LenP2D= 58510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.79D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00231 0.00299 0.00426 0.00448 0.00467 0.00517 0.00542 0.00703 0.00844 0.00883 0.01182 0.01253 0.01360 0.01428 0.01563 0.01637 0.01914 0.02058 0.02132 0.02265 0.02541 0.02823 0.03202 0.03426 0.03524 0.03822 0.03983 0.04057 0.04251 0.04333 0.04496 0.04629 0.04640 0.04708 0.04762 0.04873 0.05011 0.05121 0.05131 0.05255 0.05307 0.05388 0.05434 0.05469 0.05519 0.05545 0.05618 0.05919 0.06020 0.06600 0.06867 0.06990 0.07080 0.07179 0.07281 0.07363 0.07463 0.07784 0.07919 0.08067 0.08142 0.08288 0.08497 0.09010 0.10092 0.10828 0.11092 0.11622 0.12227 0.13692 0.13890 0.14712 0.15095 0.15651 0.15785 0.15945 0.15998 0.16000 0.16000 0.16003 0.16012 0.16054 0.16167 0.16224 0.16334 0.16683 0.18017 0.18795 0.19423 0.21269 0.21833 0.22320 0.23277 0.23979 0.24606 0.24915 0.25003 0.25078 0.25315 0.26147 0.26557 0.26739 0.26903 0.27324 0.27424 0.27748 0.28083 0.28315 0.28689 0.28862 0.29092 0.29496 0.30204 0.30796 0.31261 0.31466 0.31631 0.31900 0.31953 0.32156 0.32479 0.32590 0.32721 0.32798 0.32830 0.32846 0.32905 0.32936 0.33032 0.33050 0.33327 0.33396 0.33565 0.33624 0.33654 0.33716 0.33789 0.33874 0.33936 0.33967 0.34027 0.34114 0.34212 0.34256 0.34421 0.34588 0.36306 0.53040 0.56653 0.79084 0.98005 0.99133 RFO step: Lambda=-6.68270887D-07. 1 2 3 0.00139267 0.00000118 0.00000000 0.00000078 0.00000022 0.00000022 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 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 2.38497 2.41218 2.38510 2.95790 2.99769 2.92358 2.93293 2.91914 2.92268 2.10780 2.95818 2.92166 2.09777 2.93924 3.02583 2.10373 2.95819 2.89325 2.09701 2.93584 2.09850 2.09353 2.95972 2.08656 2.09119 2.09091 2.08857 2.89382 2.96933 2.85077 2.08550 2.08722 2.93402 2.08998 2.09665 2.08490 2.08403 2.08878 2.85940 2.09620 2.08749 2.58927 2.88050 2.08587 2.08408 2.08542 2.59000 2.07785 2.78497 2.07293 2.82234 2.82368 2.09431 2.08840 2.08126 2.10190 1.72971 1.88226 1.97400 2.01884 1.91853 1.93321 1.97866 1.81527 1.84815 2.08477 1.85677 1.86516 1.88822 1.94660 1.89699 1.94212 1.90740 1.88186 1.95320 1.95249 1.85604 1.98038 1.87311 1.83844 1.81517 1.99215 1.85833 1.98549 1.92502 1.88346 1.94450 1.90742 1.94252 1.90313 1.89421 1.87021 1.81128 1.96131 1.93136 1.95288 1.93738 1.87091 1.96709 1.91992 1.92109 1.90536 1.88576 1.86131 1.88031 1.94435 1.91522 1.91183 1.95772 1.85538 1.86210 1.90885 1.92384 1.95165 1.94516 1.87259 1.95052 1.91919 1.90870 1.90934 1.90505 1.86919 1.95648 1.95409 1.92633 1.88482 1.87428 1.86360 1.92241 1.89510 1.92738 1.92675 1.92378 1.86754 2.02898 2.13489 2.11812 2.12617 2.11269 2.04431 1.92115 1.94530 1.93556 1.88977 1.88305 1.88716 2.18535 2.05353 2.04357 2.15673 2.10702 2.01936 2.10757 2.10530 2.07028 1.90574 1.94721 1.92777 1.86234 1.89541 1.92347 2.13282 2.12647 2.02388 2.15745 2.12479 2.00095 3.11562 0.82431 -1.13836 -1.05867 2.93321 0.97053 1.08526 -1.20606 3.11445 -0.69930 -2.87272 1.33439 -2.70506 1.40470 -0.67137 1.37302 -0.80040 -2.87648 0.97951 -1.12474 3.09629 2.89636 0.79211 -1.27005 -1.18918 2.98976 0.92760 -0.98692 1.13445 -3.07533 -2.90209 -0.78072 1.29268 1.12846 -3.03336 -0.95996 1.03202 -3.10969 -1.03730 -3.10190 -0.96042 1.11196 -0.99209 1.14939 -3.06142 -0.62942 -2.74251 1.44988 -2.85665 1.31344 -0.77735 1.32094 -0.79215 -2.88295 -0.93816 3.10044 1.10206 -3.08237 0.95623 -1.04215 1.12453 -1.12006 -3.11843 -3.06925 1.08996 -0.95788 -0.95895 -3.08292 1.15243 1.13255 -0.99143 -3.03926 0.92660 -1.20411 3.03304 -3.12681 1.02567 -1.02036 -1.10330 3.04917 1.00314 -0.91923 1.17806 -3.05524 3.13381 -1.05209 0.99780 1.08995 -3.09595 -1.04606 0.33520 -1.77866 2.44974 2.51290 0.39905 -1.65574 -1.65131 2.51803 0.46324 1.57997 -1.56693 -0.49948 2.63681 -2.64144 0.49485 -0.95226 1.18665 -3.07880 1.15451 -2.98977 -0.97204 -3.09696 -0.95805 1.05968 0.17393 2.26028 -1.92698 2.29267 -1.90416 0.19176 -1.90124 0.18511 2.28103 0.96114 -2.12852 -1.15655 2.03697 3.07073 -0.01893 -3.02857 -0.93143 1.17213 -0.94997 1.14717 -3.03246 1.16884 -3.01720 -0.91365 2.11221 -1.07178 0.02289 3.12209 -2.06630 1.03289 0.94451 -1.16723 3.07344 3.07415 0.96241 -1.08010 -1.16899 3.00247 0.95995 -0.98636 2.10384 1.10632 -2.08667 -3.11742 -0.02723 0.00471 3.13312 -3.08234 0.04607 1.85084 -2.37810 -0.23233 -1.28549 0.76875 2.91453 -0.01189 3.12122 -3.11130 0.02181 -3.13982 0.00806 0.01435 -3.12095 -3.13999 -0.00466 0.00992 -3.13794 0.01430 -3.12768 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-0.00018 0.00017 0.00005 0.00009 0.00003 -0.00003 0.00006 0.00003 0.00001 0.00020 0.00004 -0.00005 0.00028 0.00003 0.00008 -0.00002 -0.00003 -0.00003 -0.00005 -0.00006 0.00001 -0.00004 0.00004 -0.00031 0.00002 0.00005 -0.00002 0.00015 -0.00003 -0.00002 0.00002 -0.00007 -0.00003 0.00008 -0.00006 -0.00003 0.00004 0.00005 0.00003 -0.00001 0.00003 0.00003 0.00001 0.00004 0.00000 0.00010 0.00015 -0.00003 -0.00004 -0.00004 -0.00001 0.00033 -0.00037 0.00007 0.00016 0.00012 -0.00025 -0.00015 0.00044 0.00003 -0.00006 -0.00005 -0.00021 -0.00012 0.00020 -0.00011 0.00000 0.00005 -0.00004 0.00000 -0.00023 0.00027 -0.00021 0.00018 0.00004 -0.00001 0.00027 -0.00017 0.00002 0.00009 -0.00020 -0.00015 0.00004 0.00001 0.00010 -0.00003 0.00004 0.00020 -0.00003 0.00001 -0.00004 -0.00004 -0.00009 0.00012 -0.00004 -0.00006 -0.00009 0.00005 0.00001 -0.00046 -0.00017 -0.00022 0.00051 0.00004 0.00031 0.00026 -0.00002 0.00000 0.00000 -0.00007 -0.00016 0.00002 0.00004 -0.00005 -0.00004 -0.00003 0.00005 -0.00010 0.00017 0.00011 -0.00005 -0.00011 -0.00003 -0.00016 -0.00008 -0.00001 0.00008 0.00009 0.00009 -0.00004 -0.00002 0.00003 0.00000 -0.00010 0.00011 0.00015 0.00017 0.00006 -0.00013 -0.00010 -0.00017 0.00002 0.00001 -0.00001 0.00000 -0.00005 0.00004 -0.00004 0.00006 -0.00002 0.00012 -0.00022 0.00004 -0.00009 0.00025 -0.00009 -0.00002 0.00000 0.00003 0.00016 -0.00017 0.00001 -0.00112 -0.00128 -0.00124 -0.00093 -0.00109 -0.00105 -0.00146 -0.00162 -0.00159 0.00055 0.00037 0.00057 0.00072 0.00054 0.00075 0.00084 0.00065 0.00086 0.00063 0.00057 0.00049 0.00088 0.00083 0.00075 0.00096 0.00090 0.00082 0.00054 0.00053 0.00068 0.00004 0.00003 0.00017 -0.00007 -0.00008 0.00007 0.00049 0.00054 0.00055 0.00093 0.00098 0.00099 0.00057 0.00062 0.00063 0.00157 0.00151 0.00164 0.00143 0.00137 0.00150 0.00170 0.00165 0.00178 0.00024 0.00072 0.00062 0.00006 0.00054 0.00045 0.00008 0.00055 0.00046 0.00008 0.00009 0.00003 0.00008 0.00008 0.00002 0.00012 0.00012 0.00006 -0.00036 -0.00031 -0.00026 -0.00086 -0.00080 -0.00076 -0.00081 -0.00075 -0.00070 -0.00093 -0.00070 -0.00056 -0.00056 -0.00033 -0.00019 -0.00069 -0.00047 -0.00033 0.00041 0.00028 0.00049 0.00076 0.00062 0.00083 0.00058 0.00044 0.00065 -0.00037 0.00141 -0.00058 0.00120 -0.00056 0.00122 -0.00014 -0.00016 -0.00017 -0.00012 -0.00015 -0.00016 -0.00003 -0.00006 -0.00007 -0.00123 -0.00109 -0.00135 -0.00116 -0.00103 -0.00129 -0.00133 -0.00120 -0.00146 0.00099 0.00162 0.00118 0.00181 0.00044 0.00106 -0.00049 -0.00045 -0.00051 -0.00085 -0.00080 -0.00086 -0.00032 -0.00028 -0.00033 -0.00201 -0.00142 -0.00131 -0.00072 -0.00215 -0.00157 -0.00027 -0.00022 -0.00028 -0.00023 -0.00018 -0.00024 -0.00021 -0.00016 -0.00022 -0.00042 -0.00104 -0.00058 -0.00120 -0.00036 -0.00098 0.00024 0.00002 0.00090 0.00068 0.00418 0.00401 0.00377 0.00241 0.00224 0.00200 0.00023 0.00031 -0.00036 -0.00028 0.00153 -0.00138 0.00175 -0.00117 -0.00176 0.00114 -0.00184 0.00106 0.00024 0.00009 0.00032 0.00017 2.38503 2.41217 2.38513 2.95800 2.99792 2.92340 2.93310 2.91919 2.92277 2.10783 2.95815 2.92172 2.09780 2.93925 3.02603 2.10377 2.95815 2.89353 2.09704 2.93592 2.09848 2.09350 2.95970 2.08651 2.09113 2.09092 2.08853 2.89386 2.96902 2.85079 2.08555 2.08720 2.93417 2.08996 2.09664 2.08492 2.08396 2.08875 2.85948 2.09614 2.08746 2.58930 2.88055 2.08590 2.08407 2.08545 2.59003 2.07787 2.78501 2.07293 2.82244 2.82383 2.09429 2.08836 2.08121 2.10190 1.73004 1.88189 1.97407 2.01900 1.91864 1.93297 1.97850 1.81571 1.84817 2.08470 1.85672 1.86496 1.88811 1.94680 1.89688 1.94211 1.90745 1.88182 1.95320 1.95226 1.85632 1.98018 1.87330 1.83849 1.81517 1.99242 1.85815 1.98551 1.92511 1.88326 1.94435 1.90746 1.94253 1.90324 1.89418 1.87025 1.81148 1.96128 1.93136 1.95283 1.93734 1.87082 1.96721 1.91989 1.92103 1.90526 1.88581 1.86132 1.87985 1.94417 1.91500 1.91234 1.95776 1.85569 1.86236 1.90883 1.92384 1.95165 1.94509 1.87243 1.95054 1.91923 1.90865 1.90930 1.90503 1.86924 1.95638 1.95426 1.92644 1.88477 1.87416 1.86357 1.92225 1.89502 1.92737 1.92684 1.92387 1.86763 2.02894 2.13487 2.11815 2.12617 2.11259 2.04442 1.92130 1.94547 1.93563 1.88964 1.88295 1.88699 2.18537 2.05355 2.04356 2.15674 2.10697 2.01941 2.10753 2.10536 2.07026 1.90586 1.94700 1.92781 1.86225 1.89566 1.92338 2.13280 2.12647 2.02391 2.15761 2.12462 2.00096 3.11451 0.82303 -1.13961 -1.05959 2.93212 0.96948 1.08379 -1.20768 3.11287 -0.69875 -2.87235 1.33496 -2.70434 1.40524 -0.67063 1.37386 -0.79975 -2.87562 0.98014 -1.12416 3.09678 2.89724 0.79294 -1.26930 -1.18823 2.99066 0.92842 -0.98637 1.13498 -3.07465 -2.90205 -0.78069 1.29286 1.12839 -3.03344 -0.95989 1.03251 -3.10914 -1.03675 -3.10097 -0.95944 1.11295 -0.99152 1.15001 -3.06078 -0.62785 -2.74100 1.45152 -2.85522 1.31482 -0.77585 1.32264 -0.79050 -2.88117 -0.93792 3.10115 1.10268 -3.08230 0.95677 -1.04170 1.12461 -1.11950 -3.11797 -3.06917 1.09004 -0.95785 -0.95887 -3.08285 1.15245 1.13266 -0.99131 -3.03920 0.92624 -1.20442 3.03278 -3.12767 1.02486 -1.02112 -1.10411 3.04842 1.00244 -0.92016 1.17735 -3.05581 3.13325 -1.05242 0.99761 1.08925 -3.09641 -1.04639 0.33561 -1.77838 2.45023 2.51366 0.39967 -1.65491 -1.65073 2.51847 0.46389 1.57960 -1.56552 -0.50006 2.63801 -2.64200 0.49607 -0.95239 1.18649 -3.07897 1.15439 -2.98992 -0.97219 -3.09699 -0.95811 1.05961 0.17270 2.25919 -1.92834 2.29151 -1.90519 0.19048 -1.90257 0.18391 2.27958 0.96213 -2.12690 -1.15537 2.03878 3.07116 -0.01787 -3.02907 -0.93188 1.17162 -0.95082 1.14637 -3.03332 1.16852 -3.01748 -0.91398 2.11021 -1.07320 0.02159 3.12137 -2.06846 1.03133 0.94423 -1.16745 3.07316 3.07392 0.96224 -1.08034 -1.16919 3.00231 0.95973 -0.98678 2.10280 1.10574 -2.08787 -3.11778 -0.02820 0.00495 3.13313 -3.08143 0.04675 1.85501 -2.37409 -0.22856 -1.28309 0.77099 2.91653 -0.01166 3.12153 -3.11166 0.02153 -3.13829 0.00668 0.01610 -3.12212 3.14143 -0.00352 0.00807 -3.13688 0.01455 -3.12758 -3.13527 0.00579 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000026 0.009617 0.001393 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.370108e-06 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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 19 19 19 20 20 21 21 22 22 23 23 23 25 18 24 25 5 8 9 15 6 10 26 7 14 27 11 12 28 13 18 29 11 30 31 13 32 33 34 35 17 19 20 36 37 16 38 39 40 41 42 17 43 44 21 23 45 46 47 22 48 24 49 24 25 50 51 52 53 1.2621 1.2765 1.2621 1.5653 1.5863 1.5471 1.552 1.5447 1.5466 1.1154 1.5654 1.5461 1.1101 1.5554 1.6012 1.1132 1.5654 1.531 1.1097 1.5536 1.1105 1.1078 1.5662 1.1042 1.1066 1.1065 1.1052 1.5313 1.5713 1.5086 1.1036 1.1045 1.5526 1.106 1.1095 1.1033 1.1028 1.1053 1.5131 1.1093 1.1047 1.3702 1.5243 1.1038 1.1029 1.1036 1.3706 1.0996 1.4737 1.0969 1.4935 1.4942 1.1083 1.1051 1.1014 1.1123 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 14 6 6 6 11 11 12 4 4 4 13 13 18 4 4 4 11 11 30 5 5 5 13 13 32 7 7 7 9 9 34 7 7 7 17 17 19 8 8 8 10 10 36 6 6 6 16 16 38 4 4 4 40 40 41 14 14 14 17 17 43 12 12 16 1 1 8 12 12 12 45 45 46 12 12 22 17 17 24 20 20 24 18 18 18 50 50 51 2 2 21 3 3 22 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 8 9 15 9 15 15 6 10 26 10 26 26 7 14 27 14 27 27 11 12 28 12 28 28 13 18 29 18 29 29 11 30 31 30 31 31 13 32 33 32 33 33 9 34 35 34 35 35 17 19 20 19 20 20 10 36 37 36 37 37 16 38 39 38 39 39 40 41 42 41 42 42 17 43 44 43 44 44 16 21 21 8 23 23 45 46 47 46 47 47 22 48 48 24 49 49 24 25 25 50 51 52 51 52 52 21 22 22 22 53 53 99.105 107.8455 113.1019 115.6712 109.9234 110.7651 113.3687 104.0071 105.891 119.4484 106.3848 106.866 108.1873 111.532 108.6892 111.2751 109.2857 107.8226 111.91 111.8696 106.3434 113.4676 107.3216 105.335 104.0018 114.1417 106.4743 113.7601 110.2958 107.9145 111.4119 109.2874 111.2979 109.0415 108.5302 107.1551 103.7786 112.3747 110.6587 111.8916 111.0036 107.1952 112.706 110.0034 110.0704 109.1689 108.046 106.6451 107.7339 111.4028 109.734 109.54 112.1689 106.3054 106.6905 109.3691 110.2281 111.8216 111.4497 107.2916 111.7567 109.9614 109.3602 109.397 109.1516 107.097 112.0979 111.9609 110.3708 107.9921 107.3881 106.7765 110.1462 108.5811 110.4308 110.3948 110.2246 107.0019 116.2521 122.3202 121.3592 121.8207 121.0481 117.1305 110.074 111.4575 110.8995 108.2761 107.891 108.1262 125.211 117.6589 117.0882 123.5718 120.7233 115.7009 120.7551 120.6246 118.6185 109.191 111.5671 110.4532 106.7044 108.5991 110.2066 122.2014 121.8376 115.96 123.6128 121.7414 114.6458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 8 8 8 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 26 26 26 4 4 4 6 6 6 26 26 26 5 5 5 14 14 14 27 27 27 5 5 5 7 7 7 27 27 27 6 6 6 12 12 12 28 28 28 6 6 6 11 11 11 28 28 28 4 4 4 18 18 18 29 29 29 4 4 13 13 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 7 7 19 19 20 20 7 7 7 17 17 17 20 20 20 7 7 17 17 19 19 6 6 6 38 38 38 39 39 39 14 14 43 43 44 44 12 12 16 16 1 1 1 8 8 8 12 12 48 48 17 17 49 49 20 20 25 25 20 20 24 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 21 21 21 21 23 23 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 6 10 26 6 10 26 6 10 26 13 18 29 13 18 29 13 18 29 11 30 31 11 30 31 11 30 31 40 41 42 40 41 42 40 41 42 7 14 27 7 14 27 7 14 27 13 32 33 13 32 33 13 32 33 11 12 28 11 12 28 11 12 28 16 38 39 16 38 39 16 38 39 9 34 35 9 34 35 9 34 35 17 19 20 17 19 20 17 19 20 10 36 37 10 36 37 10 36 37 1 23 1 23 1 23 7 34 35 7 34 35 7 34 35 8 36 37 8 36 37 8 36 37 16 21 16 21 16 21 45 46 47 45 46 47 45 46 47 22 48 22 48 22 48 17 43 44 17 43 44 17 43 44 12 21 12 21 12 21 24 49 24 49 50 51 52 50 51 52 24 25 24 25 2 22 2 22 2 21 2 21 3 53 3 178.5121 47.2295 -65.2234 -60.6571 168.0604 55.6074 62.1806 -69.102 178.445 -40.0667 -164.5947 76.4549 -154.9885 80.4835 -38.4669 78.6683 -45.8596 -164.81 56.1217 -64.4426 177.4042 165.9491 45.3848 -72.7683 -68.1352 171.3005 53.1473 -56.5463 64.9992 -176.2036 -166.2775 -44.7319 74.0652 64.6557 -173.7988 -55.0016 59.1304 -178.1719 -59.4332 -177.7258 -55.0281 63.7106 -56.8426 65.8551 -175.4062 -36.0629 -157.1342 83.0721 -163.6739 75.2548 -44.5388 75.6843 -45.3869 -165.1806 -53.7525 177.6419 63.1433 -176.6066 54.7879 -59.7108 64.4311 -64.1745 -178.6731 -175.8553 62.45 -54.8823 -54.9438 -176.6385 66.0292 64.8902 -56.8045 -174.1368 53.0905 -68.9904 173.7807 -179.1528 58.7663 -58.4626 -63.2143 174.7047 57.4759 -52.6682 67.4976 -175.0526 179.5541 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 0 312.2335999999998 AuxInfo=1/0/N:23,15,19,16,14,13,10,11,9,21,20,25,18,22,17,6,8,5,7,24,4,12,3,1,2/CRV:10.3,11.3,12.3,13.3,14.3,15.3,20.3,23.1,24.1,25.1/rA:53O1O1O1CCCCCCCCCCCCCC3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s5;s7s9;s7;s8s10;s6;s4;s14;s12s16;s1s8;s12;s12;s17;s20;s18;s2s21s22;s3s22;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s19;s19;s19;s20;s21;s23;s23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4859877 0.1174809 0.1026037 -9.98123 -9.94741 -9.93749 -9.93698 -9.92651 -9.92428 -9.92074 -9.91549 -9.91544 -9.91006 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-0.00036 0.01720 -0.00465 0.00692 0.00509 -0.00370 -0.00319 0.00117 0.00289 0.00218 0.00271 0.00121 -0.00085 -0.00056 -0.00303 0.00034 0.00009 -0.00025 -0.00274 -0.00094 0.00150 0.00420 0.00587 0.01900 -0.00043 0.00507 0.00101 0.00000 -0.00021 0.00000 0.00159 0.00261 0.00159 0.00074 -0.00172 0.00044 0.00005 -0.00033 -0.00002 0.00016 0.00039 0.00002 0.00000 0.00008 0.00030 0.00046 -0.00004 0.00002 0.00003 0.00004 0.00005 0.00005 -0.01198 0.01195 -0.00259 -0.00005 0.00519 -0.00151 0.00796 -0.00406 0.00475 0.00394 0.00354 0.00196 -0.00217 0.00049 -0.00637 -0.00273 0.00867 0.01248 -0.01534 0.00115 -0.01567 -0.01003 0.00975 -0.01416 -0.01015 0.02700 -0.04167 0.00171 0.01263 0.01829 -0.00096 -0.02798 0.04593 0.00341 0.03206 -0.00252 -0.01178 -0.05843 -0.02944 -0.07384 -0.01340 0.02817 -0.05177 0.03530 0.01432 0.01782 -0.01389 -0.01001 -0.01481 0.01570 -0.01092 0.00116 -0.00222 -0.00411 0.00067 -0.00069 -0.00346 -0.00374 0.00110 0.00139 0.00567 -0.00402 0.00585 -0.22141 -0.00669 0.14595 -0.00034 0.00228 -0.00092 -0.00471 0.00083 0.03043 -0.01290 0.11664 0.01484 -0.03776 -0.02980 0.00452 -0.15996 0.03567 0.02479 -0.05713 -0.03136 -0.02373 -0.19046 -0.27069 -0.05689 -0.10673 0.10703 -0.19903 -0.01521 0.17362 -0.25237 0.07058 -0.10217 -0.36425 0.07192 0.29772 0.39315 0.33216 -0.07770 0.01198 0.09677 0.05534 0.03587 -0.20920 0.06075 -0.04096 0.00080 0.37273 -0.32685 0.06132 0.25180 0.05467 0.37323 -0.38639 0.00945 -0.10786 0.09564 -0.22676 -0.00135 0.55556 0.20578 0.65383 0.36086 0.14043 -0.85970 -0.54239 0.33124 0.30919 0.34004 0.85428 0.51946 -0.41458 0.40871 0.20072 -0.42459 0.23880 0.70451 0.71737 -0.35896 -0.10493 0.35066 0.02752 -0.13392 -0.22020 0.47781 -0.48415 0.04629 0.55127 -0.26921 -1.52237 0.48480 0.09520 -0.99382 -0.01571 0.06680 -0.97799 0.16785 -0.86070 -0.22785 -0.19905 0.23581 0.24529 0.64006 -0.07681 0.12744 -0.92869 0.21006 0.56467 0.19736 -0.11713 -0.33712 -0.60785 0.48061 -0.02413 0.41059 -0.01207 0.02257 -0.26539 0.44840 -0.17721 -0.14333 -0.35328 0.42432 -0.07092 0.42239 0.17943 0.30154 1.02487 -0.41616 0.42403 0.13980 0.04586 -0.47062 0.48216 0.48267 -0.08311 0.47439 0.37541 -0.08220 -0.51208 -0.48953 -0.25919 0.48085 -0.77652 -1.25737 0.01698 0.85655 -1.04423 0.00868 0.54789 0.18556 0.48602 -0.37035 0.12671 0.01363 -0.08164 -0.11475 0.26367 -0.39072 0.28377 0.37028 0.17331 -0.80425 0.49435 0.04147 -1.00678 0.65491 -0.64104 -0.80757 1.01051 -2.00830 -1.11193 0.71074 -0.36607 0.70316 -0.04479 0.20559 -0.07010 0.01242 -0.09661 0.32752 -0.04094 0.01464 0.04131 0.50908 0.17863 -0.24963 0.04901 -0.21863 -0.72404 -1.38991 -0.68263 -0.03875 -0.07196 0.01937 -0.03040 -0.04190 0.05951 0.07201 -0.01102 -0.04684 -0.05860 -0.06030 -0.01518 0.02411 0.01541 0.04209 -0.01724 0.01213 0.02600 0.05579 0.00429 0.00130 -0.06724 -0.03882 -0.12426 0.00145 -0.00753 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 3.2691 2.0400 -0.3196 3.8666 -207.2694 -153.0690 -144.5242 -14.7096 11.8021 -1.6584 -38.9819 15.2185 23.7633 -14.7096 11.8021 -1.6584 -74.2265 74.6576 25.4995 40.0998 -4.3492 21.2451 -18.0571 1.1179 9.6288 -0.2848 -13099.4891 -2571.1286 -779.4727 -123.0591 213.8967 -320.9593 -27.2854 -147.0827 -34.1120 -2211.2951 -1843.6142 -516.0653 -68.3486 -67.6187 0.3770 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2335999999998 AuxInfo=1/0/N:23,15,19,16,14,13,10,11,9,21,20,25,18,22,17,6,8,5,7,24,4,12,3,1,2/CRV:10.3,11.3,12.3,13.3,14.3,15.3,20.3,23.1,24.1,25.1/rA:53O1O1O1CCCCCCCCCCCCCC3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s5;s7s9;s7;s8s10;s6;s4;s14;s12s16;s1s8;s12;s12;s17;s20;s18;s2s21s22;s3s22;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s19;s19;s19;s20;s21;s23;s23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4572084 0.1149132 0.1010660 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 291 293 293 294 295 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 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= 18474 LenP2D= 58069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.09D-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= 291 291 291 293 293 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1078.79802508892 -1078.98249067379 -0.184465584876 -1079.16237752135 -0.179886847563 -1076.73414915954 2.428228361817 -1079.05853733872 -2.324388179182 -1079.31439805636 -0.255860717644 -1079.33366278815 -0.019264731783 -1079.33709035961 -0.003427571462 -1079.33736698402 -0.000276624408 -1079.33743209991 -0.000065115896 -1079.33837892936 -0.000946829443 -1079.33839109405 -0.000012164696 -1079.33838556594 0.000005528114 -1079.33839308834 -0.000007522405 -1079.33839339008 -0.000000301737 -1079.33839339789 -0.000000007808 -1079.33839339912 -0.000000001233 -1079.33839339942 -0.000000000298 -1079.33839339951 -0.000000000090 -1079.33839340 19 1.075072754808e+03 -7.104230384302e+03 2.653792745942e+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. 1.28616909e+00 8.02606616e-01 -1.25745882e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.057050974 0.035527186 -0.034087309 -0.081000293 0.006795269 0.026722324 0.021844600 -0.070302329 -0.010566829 -0.003504581 -0.006779237 0.011849091 0.002283634 -0.001271621 -0.003843690 -0.000364678 0.001350624 0.005939017 0.004629752 -0.000598478 0.000915624 0.001360116 0.007167353 0.007011730 0.001946953 -0.004232307 -0.001506843 -0.003213526 0.006009977 0.000824899 -0.003448986 -0.009195248 -0.002090151 -0.014602440 -0.002547322 0.009145887 0.009395619 0.005915866 0.000271238 0.006910744 0.005468766 -0.001532168 0.000193546 0.008218628 -0.003651084 -0.004848836 0.012324646 -0.002385873 0.016610416 0.000165160 -0.007691717 -0.046857753 -0.031413914 0.032767193 0.004133184 0.000195923 -0.010667725 0.024757161 0.002599656 -0.009411679 -0.022616124 -0.000558502 0.009177034 -0.022254446 0.002570631 0.008344305 0.003074607 -0.016297897 -0.007202676 0.073894247 -0.003356813 -0.024232337 -0.014714311 0.054675880 0.007134002 0.001678649 -0.001857715 -0.004815417 -0.001328222 0.001706689 0.006756758 0.001566290 0.001728109 -0.004291367 -0.001922732 -0.001588693 -0.004095377 -0.000438143 0.002138089 0.002645373 -0.004551436 0.000013997 -0.001796457 -0.000996220 0.002254023 0.001411828 -0.000639649 -0.000032146 -0.003105159 0.000443026 -0.000034990 0.001452641 0.002664588 0.001100192 0.000367666 -0.000919258 -0.002572353 0.001645380 0.000468175 0.000191705 0.002407234 -0.000017689 -0.000127429 -0.001017744 -0.000883661 -0.002463708 0.000691523 -0.001995369 -0.000967945 -0.003932694 0.002754056 0.002792174 -0.000873121 0.002405035 -0.006385793 -0.001219580 0.003198721 -0.001003994 0.000711712 -0.001327800 -0.003695855 -0.000251237 -0.004051699 0.000686837 -0.000463682 0.002193125 0.003323421 -0.001679644 0.000630754 -0.004427734 -0.001302722 -0.004856486 -0.000819946 -0.000289483 0.000543987 0.004421047 0.000147454 -0.000529206 0.000171770 0.006815117 -0.001177617 -0.000313540 0.002151283 0.002654118 0.001239760 -0.001684291 -0.006224916 0.002092129 0.002381743 0.081000293 0.015179773 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1079.36056559840 -1079.36060757489 -0.000041976485 -1079.36060756423 0.000000010661 -1079.36060776120 -0.000000196971 -1079.36060803445 -0.000000273246 -1079.36060806440 -0.000000029956 -1079.36060806555 -0.000000001146 -1079.36060806561 -0.000000000061 -1079.36060806559 0.000000000022 -1079.36060807 9 1.073835767743e+03 -7.044448544851e+03 2.624648670426e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.766119 -18.759400 -18.750688 -9.993581 -9.989931 -9.985771 -9.955298 -9.945461 -9.944288 -9.932446 -9.931761 -9.929841 -9.920294 -9.920256 -9.917318 -9.917184 -9.915874 -9.914242 -9.913167 -9.911811 -9.910141 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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 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1.17435 0.81389 0.71770 0.61690 0.86756 0.85773 0.88562 0.04274 0.04622 0.09212 1.17430 0.81391 0.71730 0.61813 0.86542 0.85601 0.90048 0.05114 0.02674 0.09575 1.17440 0.81395 0.71948 0.62414 0.82267 0.86833 0.89563 -0.01836 0.05707 0.15872 1.17434 0.81392 0.72104 0.63569 0.86406 0.87501 0.88360 0.04427 0.04859 0.17312 1.17429 0.81408 0.71944 0.66853 0.86278 0.88981 0.90478 0.11674 0.15576 0.22886 1.17428 0.81417 0.71983 0.65189 0.84858 0.89208 0.91902 0.08950 0.16196 0.28702 1.17426 0.81410 0.71688 0.67692 0.87229 0.88672 0.90704 0.11716 0.16477 0.18800 1.17432 0.81372 0.71565 0.65608 0.87211 0.86712 0.85618 0.05382 -0.12989 -0.00534 1.17429 0.81419 0.71937 0.64868 0.89808 0.82822 0.92898 0.16008 0.08188 0.22063 1.17429 0.81414 0.72126 0.65905 0.86133 0.89745 0.90011 0.08259 0.18247 0.19159 1.17421 0.81422 0.71960 0.73938 0.92449 0.92787 0.86740 0.22855 0.26759 0.16018 1.17423 0.81411 0.71814 0.71082 0.88226 0.88695 0.91672 0.16746 0.14476 0.23493 1.17450 0.81376 0.75940 0.39324 0.88990 0.88867 0.75535 -0.10492 -0.22108 0.06357 1.17469 0.81376 0.79342 0.38344 0.81518 0.90089 0.71437 0.08934 0.05083 0.10571 1.17424 0.81422 0.72213 0.73748 0.93490 0.93378 0.83522 0.25428 0.23870 0.13521 1.17449 0.81367 0.75915 0.57673 0.88463 0.93791 0.73498 0.10014 0.18313 0.15930 1.17438 0.81391 0.74777 0.61152 0.89178 0.91631 0.81486 0.18790 0.24170 0.23775 1.17437 0.81381 0.75087 0.49992 0.89229 0.90149 0.81411 -0.03241 -0.13216 0.15078 1.17421 0.81423 0.72636 0.72276 0.93608 0.87628 0.92357 0.23312 0.15740 0.23623 1.17457 0.81376 0.78570 0.38196 0.83020 0.92614 0.73368 0.09022 0.05701 0.14645 1.17463 0.81388 0.79368 0.51524 0.91370 0.85757 0.71074 0.18252 0.08442 0.16588 0.51596 0.26816 0.51769 0.25915 0.51353 0.25691 0.51546 0.24822 0.51325 0.27970 0.51524 0.27322 0.51657 0.27090 0.51584 0.24892 0.51645 0.25807 0.51662 0.25575 0.51026 0.22552 0.51580 0.27188 0.51563 0.25030 0.51307 0.26545 0.51508 0.26555 0.51123 0.23496 0.51094 0.26075 0.51101 0.26414 0.51384 0.24615 0.50925 0.24267 0.51237 0.25824 0.51112 0.25341 0.50996 0.20676 0.51049 0.22332 0.50223 0.25348 0.50776 0.24365 0.50556 0.23850 0.50755 0.26401 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 C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.212260 -0.236512 -0.211149 0.380414 -0.114832 -0.119173 -0.116022 -0.233647 -0.535091 -0.558332 -0.518132 0.126235 -0.474405 -0.484290 -0.823489 -0.650376 0.587602 0.158358 -0.780161 -0.324109 -0.637876 0.166920 -0.800233 0.060304 -0.212250 0.215879 0.223158 0.229562 0.236325 0.207055 0.211532 0.212523 0.235238 0.225477 0.227632 0.264229 0.212325 0.234073 0.221476 0.219373 0.253807 0.228309 0.224850 0.240006 0.248087 0.229392 0.235472 0.283277 0.266184 0.244282 0.248595 0.255946 0.228444 0.00000 1.48225765e+00 1.02910114e+00 -1.09995526e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7675 2.6157 -0.2796 4.5950 -208.5670 -153.1937 -146.2731 -14.8873 17.2262 -3.6545 -39.2224 16.1509 23.0715 -14.8873 17.2262 -3.6545 -50.0482 84.5150 20.7799 46.1394 17.6588 21.1492 -7.4785 3.0073 15.8619 1.6137 -13224.5514 -2637.3443 -889.9161 -95.5510 442.0245 -326.2141 -31.2700 -91.8126 -23.9086 -2272.9146 -1949.9652 -543.5972 -118.7436 -77.6751 8.4289 0 -1079.3606081 7.112E-9 5.892E-5 -29.1609215,12.0078229,17.1530986,-11.0683288,12.8072652,-2.7170265 C01 [X(C22H28O3)] 1.4822576 1.0291011 -0.1099955 @ -0.000014506 -0.000028404 -0.000131138 -0.000112424 0.000016303 -0.000105240 -0.000017406 -0.000090532 0.000024723 -0.000043341 -0.000031276 0.000127133 -0.000092495 0.000004718 -0.000077031 -0.000020600 -0.000010119 -0.000031008 0.000012079 0.000019480 0.000046724 -0.000067366 0.000032895 -0.000089499 0.000086887 0.000059859 0.000019960 0.000016832 0.000064774 0.000105338 -0.000050152 0.000028096 -0.000000771 -0.000082139 -0.000007829 -0.000111031 -0.000037001 -0.000000803 -0.000067486 0.000001135 0.000031609 -0.000009347 0.000062770 -0.000022663 -0.000059197 -0.000021557 0.000016231 -0.000020375 0.000030646 -0.000015281 -0.000010207 0.000202247 0.000065316 0.000318885 0.000037858 -0.000035490 0.000054794 0.000042264 -0.000000468 -0.000050868 -0.000119936 0.000032752 -0.000067449 -0.000058779 -0.000002302 -0.000077851 0.000026577 -0.000081286 -0.000059173 0.000228120 -0.000030973 0.000295728 -0.000023452 0.000041727 0.000004531 -0.000014034 0.000020119 0.000026910 0.000014368 -0.000003239 -0.000013949 -0.000024283 -0.000007028 0.000032889 0.000003675 -0.000002176 0.000012554 0.000000446 -0.000001527 -0.000006451 0.000002459 0.000013384 0.000035248 0.000022880 -0.000006219 -0.000048556 -0.000019275 0.000012023 0.000022371 0.000016915 -0.000017882 0.000004487 0.000028231 0.000011772 -0.000000163 0.000005059 0.000044451 0.000008411 -0.000023273 0.000027171 -0.000002776 -0.000019323 -0.000006094 -0.000021733 0.000000262 0.000004161 -0.000036335 -0.000002903 -0.000016980 0.000016678 -0.000023883 -0.000048717 -0.000023027 -0.000009039 0.000031260 0.000003312 -0.000004452 -0.000013914 0.000001320 0.000001510 -0.000002944 -0.000031610 0.000016554 -0.000025309 -0.000027484 -0.000006839 -0.000034931 -0.000023045 0.000014726 -0.000007009 -0.000013828 0.000006523 -0.000015260 0.000034443 0.000000207 -0.000016654 -0.000034885 -0.000034513 0.000031207 0.000008570 0.000048998 0.000018141 0.000012053 -0.000013633 0.000020899 0.000045579 0.000026371 -0.000065042 -0.000011129 312.2335999999998 AuxInfo=1/0/N:23,15,19,16,14,13,10,11,9,21,20,25,18,22,17,6,8,5,7,24,4,12,3,1,2/CRV:10.3,11.3,12.3,13.3,14.3,15.3,20.3,23.1,24.1,25.1/rA:53O1O1O1CCCCCCCCCCCCCC3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s5;s7s9;s7;s8s10;s6;s4;s14;s12s16;s1s8;s12;s12;s17;s20;s18;s2s21s22;s3s22;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s19;s19;s19;s20;s21;s23;s23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000251634 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H28O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.2335999999998 0 1 AuxInfo=1/0/N:23,15,19,16,14,13,10,11,9,21,20,25,18,22,17,6,8,5,7,24,4,12,3,1,2/CRV:10.3,11.3,12.3,13.3,14.3,15.3,20.3,23.1,24.1,25.1/rA:53O1O1O1CCCCCCCCCCCCCC3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s5;s7s9;s7;s8s10;s6;s4;s14;s12s16;s1s8;s12;s12;s17;s20;s18;s2s21s22;s3s22;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s19;s19;s19;s20;s21;s23;s23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14243.inp" -scrdir="/scratch/" chk=000251634-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 000251634 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000368 0.000072 0.053056 0.012844 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.084771e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2266.6035438367 306 712 306 92 92 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 C22H28O3 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 0 312.2335999999998 AuxInfo=1/0/N:23,15,19,16,14,13,10,11,9,21,20,25,18,22,17,6,8,5,7,24,4,12,3,1,2/CRV:10.3,11.3,12.3,13.3,14.3,15.3,20.3,23.1,24.1,25.1/rA:53O1O1O1CCCCCCCCCCCCCC3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s5;s7s9;s7;s8s10;s6;s4;s14;s12s16;s1s8;s12;s12;s17;s20;s18;s2s21s22;s3s22;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s19;s19;s19;s20;s21;s23;s23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4572084 0.1149132 0.1010660 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= 18474 LenP2D= 58069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.09D-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= 288 288 290 290 291 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1078.82852852523 -1078.99267365907 -0.164145133836 -1079.09605671643 -0.103383057364 -1076.73042935880 2.365627357630 -1077.07634571016 -0.345916351360 -1079.16018815670 -2.083842446538 -1079.28168301193 -0.121494855228 -1079.28140877658 0.000274235344 -1079.32656247178 -0.045153695193 -1079.35894011060 -0.032377638828 -1079.35941654029 -0.000476429688 -1079.35946387779 -0.000047337502 -1079.35947711856 -0.000013240766 -1079.36058518315 -0.001108064587 -1079.36059564913 -0.000010465980 -1079.36058895941 0.000006689718 -1079.36059669389 -0.000007734486 -1079.36059700482 -0.000000310928 -1079.36059702830 -0.000000023479 -1079.36059703128 -0.000000002979 -1079.36059703163 -0.000000000352 -1079.36059703172 -0.000000000086 -1079.36059703176 -0.000000000044 -1079.36059703 23 1.073835893101e+03 -7.044448765487e+03 2.624648731517e+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= 760000000 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= 1.97D-14 1.00D-09 XBig12= 5.70D+02 1.14D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 3.22D+02 3.81D+00. 159 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 6.79D-01 4.19D-02. 159 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 4.51D-04 1.64D-03. 85 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 6.17D-08 2.29D-05. 7 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 9.83D-12 3.41D-07. 2 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 4.27D-15 4.62D-09. InvSVY: IOpt=1 It= 1 EMax= 9.36D-15 Solved reduced A of dimension 730 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.184 -7.437 230.755 25.919 0.390 179.418 541.416 -26.171 400.646 114.712 -5.121 363.281 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11890.700S Thu Feb 8 22:52:02 2018 -18.76612 -18.75940 -18.75069 -9.99358 -9.98993 -9.98577 -9.95530 -9.94546 -9.94429 -9.93244 -9.93176 -9.92984 -9.92029 -9.92025 -9.91732 -9.91719 -9.91588 -9.91424 -9.91317 -9.91181 -9.91014 -9.90575 -9.90121 -9.89888 -9.89098 -0.95483 -0.95442 -0.94174 -0.81762 -0.79547 -0.75403 -0.74033 -0.71582 -0.71051 -0.69242 -0.67543 -0.66260 -0.64077 -0.62766 -0.61814 -0.60521 -0.57448 -0.55568 -0.54777 -0.53493 -0.52567 -0.50383 -0.49557 -0.47049 -0.45941 -0.44734 -0.44313 -0.43410 -0.43085 -0.42206 -0.41995 -0.41335 -0.40288 -0.39800 -0.39457 -0.38652 -0.38420 -0.38252 -0.37719 -0.37443 -0.36790 -0.36253 -0.36018 -0.35673 -0.35433 -0.34853 -0.34285 -0.34196 -0.33781 -0.33355 -0.32779 -0.32312 -0.31860 -0.31045 -0.30555 -0.30012 -0.29948 -0.29221 -0.28451 -0.28192 -0.27416 -0.26233 -0.25478 -0.23987 -0.21890 -0.20403 -0.19414 -0.12010 -0.09551 -0.07151 -0.02197 0.05071 0.05210 0.06216 0.06608 0.06735 0.07182 0.07974 0.08635 0.08749 0.09198 0.09489 0.09967 0.10674 0.11355 0.11510 0.11603 0.11805 0.12350 0.12414 0.12953 0.13243 0.13322 0.13719 0.14192 0.14506 0.15025 0.15420 0.15879 0.15921 0.17176 0.17350 0.17929 0.18040 0.18242 0.18655 0.18955 0.19564 0.19634 0.19926 0.20800 0.20942 0.21206 0.21635 0.22387 0.22637 0.22957 0.23879 0.23996 0.24452 0.25242 0.25539 0.26219 0.26593 0.26960 0.27185 0.27586 0.28082 0.28734 0.29701 0.30019 0.30296 0.31381 0.31694 0.32392 0.32833 0.33051 0.33547 0.34293 0.35168 0.35958 0.36533 0.36918 0.37300 0.37378 0.38119 0.38805 0.38960 0.39851 0.40379 0.41133 0.41335 0.42543 0.43099 0.43285 0.44280 0.44564 0.44725 0.44864 0.45921 0.46560 0.46878 0.47635 0.48025 0.48848 0.49223 0.49743 0.51062 0.51709 0.52573 0.53521 0.54232 0.54692 0.55027 0.56303 0.56493 0.57309 0.58092 0.58674 0.59359 0.60981 0.61752 0.61955 0.63930 0.65168 0.66771 0.69756 0.70743 0.71853 0.73131 0.74329 0.77057 0.77288 0.78760 0.79148 0.80109 0.81340 0.82860 0.83676 0.84207 0.85344 0.86426 0.87110 0.87643 0.90181 0.91543 0.92427 0.93325 0.94807 0.95428 0.96401 0.96585 0.97820 0.99890 1.00708 1.01157 1.01921 1.03691 1.04639 1.05619 1.06945 1.07469 1.08363 1.09497 1.09977 1.10840 1.11071 1.11478 1.12448 1.14108 1.15646 1.17388 1.17498 1.18654 1.19923 1.21055 1.22273 1.22960 1.24995 1.26200 1.26938 1.29562 1.31737 1.33200 1.34930 1.36575 1.37817 1.43145 1.45108 1.49717 1.54500 1.60258 1.63256 1.65735 1.71096 1.71262 22.33242 22.43325 22.49486 22.51986 22.54318 22.58170 22.58981 22.59456 22.61000 22.61036 22.62092 22.63708 22.65637 22.66459 22.67323 22.69330 22.70971 22.71652 22.73139 22.74544 22.76091 22.77558 41.51999 41.54868 41.56189 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 C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.212246 -0.236515 -0.211148 0.380537 -0.114870 -0.119139 -0.116128 -0.233573 -0.535240 -0.558314 -0.517928 0.126403 -0.474398 -0.484210 -0.823540 -0.650435 0.587485 0.158324 -0.780245 -0.324066 -0.637856 0.166849 -0.800201 0.060314 -0.212228 0.215898 0.223152 0.229572 0.236285 0.207048 0.211519 0.212522 0.235245 0.225390 0.227601 0.264217 0.212326 0.234057 0.221449 0.219371 0.253825 0.228312 0.224870 0.240013 0.248111 0.229412 0.235484 0.283282 0.266173 0.244275 0.248590 0.255941 0.228431 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 C C C C C C C C C C C C C C C C C C C C C C -0.212246 -0.236515 -0.211148 0.380537 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.7229 35.6401 50.1093 64.1283 72.5384 96.9100 117.3637 125.7033 145.7348 153.8842 161.6652 178.3469 190.9991 205.4616 216.1013 230.9685 242.6994 255.1742 265.9369 276.0165 282.5641 305.7783 315.3112 327.4874 349.2297 362.2967 383.7305 384.9635 415.2197 424.8115 453.4354 461.0749 491.2355 499.2803 530.1770 551.0256 566.6372 580.5186 611.9878 619.8213 641.0854 657.4581 684.0419 705.7779 728.0125 743.1528 798.6842 812.0050 829.0690 845.3199 848.1083 893.0969 903.5052 913.0750 915.3759 920.2042 933.9354 939.1094 948.0469 966.7472 971.6859 979.2040 998.7101 1003.9674 1013.0670 1016.6437 1031.8195 1033.3746 1047.3716 1065.5432 1073.0602 1084.5636 1090.7284 1109.7786 1117.1765 1125.0279 1128.8247 1136.7217 1156.6115 1169.2137 1184.2378 1185.7772 1206.1000 1216.2203 1225.2059 1234.6168 1243.1605 1244.1151 1256.3716 1267.3043 1276.5291 1283.6632 1291.6012 1301.6466 1317.2465 1324.3599 1329.2936 1332.3566 1334.5952 1335.3085 1346.2734 1352.3454 1356.6108 1364.7272 1370.3898 1389.2097 1400.8456 1404.4389 1444.0998 1452.6444 1459.8920 1464.7508 1466.8616 1467.8719 1473.8532 1478.6741 1481.5822 1485.6152 1490.8419 1491.6033 1547.1667 1582.6010 1618.3599 1622.5350 1661.0737 2913.2660 2940.7008 2957.7351 2966.6101 2967.1583 2972.0282 2973.1814 2977.6172 2978.6461 2989.4694 2993.1699 2994.3892 2996.7267 3014.4616 3022.1681 3041.7943 3050.1915 3051.4703 3052.5096 3061.4529 3074.1589 3079.4695 3092.7947 3094.8328 3097.1436 3104.9994 3118.2026 3132.6555 6.8302 4.3407 5.3286 5.0355 4.8430 2.8870 3.0389 1.1289 2.4776 2.5782 4.8185 4.2666 2.0757 2.1304 2.4789 1.2431 4.0707 1.8744 2.6937 2.3774 2.8436 3.1018 5.3048 3.7043 3.2246 2.4103 2.9330 3.6907 3.7289 3.7191 3.1571 2.7946 2.5842 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