Gaussian 09 GINC-KIMIK2031 CBGUSER 000239406 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 335.2207031999998 0 1 AuxInfo=1/0/N:26,17,21,19,16,23,20,24,14,12,22,18,25,8,7,15,13,10,6,11,9,1,4,5,3,2/CRV:8.3,11.3,12.3,13.3,23.1,24.1/rA:55FOOO1O1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s8;s6;s9;s6;s2s9s12;s7;s3s10s14;s8;s6;s11;s16s18;s11;s11;s4s10;s20;s18;s5s23s24;s22;s7;s8;s10;s12;s12;s13;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s23;s23;s2;s24;s3;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11587.inp" -scrdir="/scratch/" chk=000239406.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 000239406 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 19 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 1 18.9984033 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 1.0078250 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 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 23 23 23 24 24 26 26 26 9 13 50 15 52 22 25 7 10 12 17 8 14 27 9 16 28 11 13 15 22 29 18 20 21 13 30 31 32 15 33 34 35 19 36 37 38 39 40 19 24 41 42 23 43 44 45 46 47 26 25 48 49 25 51 53 54 55 1.3791 1.4278 0.9907 1.4387 0.9744 1.2111 1.2125 1.5633 1.5614 1.5366 1.5364 1.532 1.5365 1.1243 1.56 1.5386 1.1196 1.5722 1.5673 1.5544 1.5195 1.1211 1.5297 1.5522 1.5416 1.5409 1.1087 1.109 1.1228 1.5488 1.1013 1.1026 1.1099 1.5351 1.1069 1.1093 1.0985 1.0975 1.1001 1.5055 1.3399 1.1093 1.1097 1.5257 1.1089 1.1119 1.0947 1.1014 1.0969 1.5004 1.5153 1.1089 1.1096 1.4781 1.0909 1.0999 1.0975 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A113 A114 A115 A116 13 15 7 7 7 10 10 12 6 6 6 8 8 14 7 7 7 9 9 16 1 1 1 8 8 11 6 6 6 15 15 22 9 9 9 18 18 20 6 6 6 13 13 30 2 2 2 9 9 12 7 7 7 15 15 33 3 3 3 10 10 14 8 8 8 19 19 36 6 6 6 38 38 39 11 11 19 16 16 16 18 18 41 11 11 11 23 23 43 11 11 11 45 45 46 4 4 10 20 20 20 25 25 48 18 18 25 5 5 23 22 22 22 53 53 54 2 3 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 50 52 10 12 17 12 17 17 8 14 27 14 27 27 9 16 28 16 28 28 8 11 13 11 13 13 15 22 29 22 29 29 18 20 21 20 21 21 13 30 31 30 31 31 9 12 32 12 32 32 15 33 34 33 34 34 10 14 35 14 35 35 19 36 37 36 37 37 38 39 40 39 40 40 19 24 24 18 41 42 41 42 42 23 43 44 43 44 44 45 46 47 46 47 47 10 26 26 25 48 49 48 49 49 25 51 51 23 24 24 53 54 55 54 55 55 110.9857 111.0799 100.8259 107.7665 113.4589 114.9072 108.9789 110.6572 111.206 103.9719 107.936 119.2515 107.9847 105.9165 108.7618 111.3801 109.6498 111.4011 107.5155 108.046 107.3293 106.0346 103.2049 110.8823 113.894 114.612 104.3878 113.8447 109.9259 112.2652 107.2289 108.936 106.4922 112.4413 110.5996 112.1056 108.3224 106.8508 113.0597 110.0583 110.563 108.9946 108.3802 105.4872 111.4317 110.4408 100.8147 114.5845 109.0339 109.6381 103.7112 112.2821 111.5965 111.3869 111.0757 106.8787 103.8827 110.2478 109.166 107.6628 112.6462 112.8576 112.0802 109.5879 110.3386 109.5526 109.4779 105.5967 111.7957 111.717 112.1621 106.4439 106.9696 107.4201 115.1144 123.5436 121.3215 110.2583 110.7204 109.4232 110.1166 111.1592 105.0555 115.2644 109.8544 108.7533 109.8708 107.9111 104.6239 112.781 110.7288 111.0161 107.5292 107.3653 107.1694 122.1897 122.0867 115.7223 110.9924 111.901 110.3012 108.6247 109.8948 104.943 123.1593 122.5567 114.2653 121.9609 122.796 115.2066 111.0066 112.6466 111.1999 107.2793 106.5939 107.8299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D189 D190 D191 D192 D193 D194 D195 D196 D197 50 50 50 52 52 52 10 10 10 12 12 12 17 17 17 7 7 7 12 12 12 17 17 17 7 7 7 10 10 10 17 17 17 7 7 7 10 10 10 12 12 12 6 6 6 14 14 14 27 27 27 6 6 6 8 8 8 27 27 27 7 7 7 16 16 16 28 28 28 7 7 7 9 9 9 28 28 28 1 1 1 8 8 8 13 13 13 1 1 1 8 8 8 11 11 11 6 6 6 22 22 22 29 29 29 6 6 15 15 29 29 9 9 20 20 21 21 9 9 9 18 18 18 21 21 21 9 9 9 18 18 18 20 20 20 6 6 6 30 30 30 31 31 31 7 7 7 33 33 33 34 34 34 8 8 8 36 36 36 37 37 37 11 11 11 24 24 24 11 11 19 19 11 11 11 43 43 43 44 44 44 4 4 4 10 10 10 20 20 48 48 49 49 18 18 51 51 2 2 2 3 3 3 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 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 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 13 13 13 15 15 15 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 25 9 12 32 10 14 35 8 14 27 8 14 27 8 14 27 15 22 29 15 22 29 15 22 29 13 30 31 13 30 31 13 30 31 38 39 40 38 39 40 38 39 40 9 16 28 9 16 28 9 16 28 15 33 34 15 33 34 15 33 34 1 11 13 1 11 13 1 11 13 19 36 37 19 36 37 19 36 37 18 20 21 18 20 21 18 20 21 2 12 32 2 12 32 2 12 32 3 14 35 3 14 35 3 14 35 4 26 4 26 4 26 19 24 19 24 19 24 23 43 44 23 43 44 23 43 44 45 46 47 45 46 47 45 46 47 2 9 32 2 9 32 2 9 32 3 10 35 3 10 35 3 10 35 18 41 42 18 41 42 18 41 42 16 41 42 16 41 42 25 51 25 51 25 48 49 25 48 49 25 48 49 53 54 55 53 54 55 5 24 5 24 5 24 5 23 5 23 72.3084 -56.247 -172.1178 166.0194 -78.8743 45.6346 174.0573 44.5147 -67.6684 -65.1771 165.2804 53.0973 57.7022 -71.8404 175.9766 -35.5866 -158.3416 79.1372 -151.1379 86.107 -36.4141 84.0417 -38.7134 -161.2345 55.4465 -66.6956 177.1634 166.9304 44.7883 -71.3527 -69.1333 168.7246 52.5836 61.4706 -179.3574 -58.6811 -49.984 69.1879 -170.1358 -177.2577 -58.0858 62.5905 61.8552 -174.9945 -55.4543 -177.2051 -54.0549 65.4853 -56.3898 66.7605 -173.6993 -35.681 84.6919 -155.3295 -160.1928 -39.8199 80.1587 77.9563 -161.6707 -41.6922 64.062 179.4493 -49.5136 -59.0757 56.3117 -172.6512 -177.278 -61.8906 69.1465 -174.8181 63.332 -52.5334 -53.189 -175.0389 69.0956 64.6939 -57.156 -173.0214 59.3484 -63.806 176.8341 -56.8419 -179.9963 60.6438 172.4951 49.3407 -70.0192 160.1309 -73.558 49.7262 -83.8559 42.4553 165.7395 45.3243 171.6354 -65.0804 131.5121 14.5866 -110.4826 -104.7081 138.3663 13.2971 14.9019 -102.0236 132.9072 98.5464 -81.8484 -19.7816 159.8237 -138.3905 41.2148 59.2209 -119.1531 -177.4151 4.2109 -59.7634 121.8626 87.3803 -37.3713 -151.3299 -32.5714 -157.323 88.7185 -151.097 84.1514 -29.8072 -48.106 72.4393 -168.6455 68.2496 -171.205 -52.2898 -170.7864 -50.2411 68.6741 81.0252 -45.797 -168.7562 -156.2391 76.9386 -46.0206 -41.9113 -168.7335 68.3073 -99.7641 12.9324 137.8751 139.2583 -108.0452 16.8974 20.2392 132.9357 -102.1216 52.2515 -69.8606 174.8074 174.1216 52.0095 -63.3225 -70.522 167.3659 52.034 -57.5506 64.9172 -179.081 120.863 -116.6692 -0.6674 4.1973 -177.4663 -174.0792 4.2572 51.7582 -69.7714 173.8025 176.5013 54.9717 -61.4544 -69.9867 168.4838 52.0576 105.9865 -133.6844 -12.5074 -73.6192 46.7099 167.8868 139.4957 -42.6417 -97.0743 80.7883 17.2149 -164.9225 -166.2025 15.9548 15.3355 -162.5072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 330 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 55 55 55 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= 23005 NPrTT= 116073 LenC2= 20275 LenP2D= 63771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 7.29D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00231 0.00261 0.00271 0.00292 0.00478 0.00544 0.00574 0.00587 0.00712 0.00740 0.00772 0.00932 0.01164 0.01545 0.01696 0.01949 0.02021 0.02266 0.02428 0.02791 0.02843 0.03050 0.03167 0.03430 0.03656 0.03742 0.04005 0.04131 0.04293 0.04382 0.04464 0.04528 0.04726 0.04768 0.04877 0.04989 0.05061 0.05112 0.05140 0.05251 0.05277 0.05382 0.05421 0.05524 0.05599 0.05668 0.05801 0.05842 0.05959 0.06051 0.06278 0.06464 0.06757 0.06789 0.07162 0.07299 0.07466 0.07646 0.07918 0.07986 0.08344 0.08381 0.08416 0.08515 0.08814 0.08852 0.09129 0.09437 0.09726 0.10502 0.10898 0.11672 0.12458 0.13336 0.14155 0.14849 0.15263 0.15476 0.15786 0.15978 0.15997 0.16000 0.16005 0.16019 0.16035 0.16077 0.16195 0.16261 0.16513 0.16793 0.16959 0.17750 0.19017 0.19739 0.20570 0.20744 0.21495 0.22928 0.23309 0.24859 0.24900 0.24949 0.25117 0.25684 0.26245 0.26503 0.27029 0.27135 0.27437 0.28017 0.28334 0.28381 0.28647 0.28739 0.29114 0.29470 0.29900 0.30265 0.30481 0.30784 0.31173 0.31301 0.31518 0.31849 0.32278 0.32432 0.32471 0.32604 0.32633 0.32664 0.32696 0.32706 0.32747 0.32761 0.32819 0.32938 0.33141 0.33305 0.33440 0.33616 0.33675 0.33685 0.33732 0.33933 0.34011 0.34081 0.34195 0.34544 0.34678 0.36226 0.39163 0.41352 0.43440 0.49886 0.52431 0.55320 0.87866 0.99321 RFO step: Lambda=-1.47083846D-07. 1 2 3 0.00089742 0.00000146 0.00000000 0.00000145 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 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 A113 A114 A115 A116 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 D189 D190 D191 D192 D193 D194 D195 D196 D197 2.85141 2.78576 1.86829 2.79413 1.87141 2.38658 2.39883 2.95666 2.99195 2.92424 2.94092 2.91283 2.91579 2.09876 2.94777 2.93447 2.09507 2.98500 2.96141 2.94417 2.88977 2.09321 2.90820 2.95136 2.96120 2.93499 2.09168 2.09307 2.08451 2.95289 2.09235 2.08623 2.09255 2.94059 2.09018 2.09107 2.08419 2.09106 2.09173 2.86109 2.58685 2.09339 2.08738 2.91610 2.08614 2.09370 2.08344 2.08032 2.08863 2.87309 2.88483 2.09094 2.08688 2.79628 2.07492 2.09351 2.08963 2.08064 1.91563 1.90301 1.72804 1.87945 1.97293 1.99836 1.91322 1.96049 1.97923 1.80674 1.85156 2.08584 1.85834 1.86766 1.91148 1.94339 1.90568 1.94258 1.87439 1.88454 1.82565 1.83895 1.75645 1.96747 2.01416 2.02466 1.82813 2.00617 1.87564 1.98327 1.86003 1.90216 1.85060 1.98950 1.94165 1.93436 1.89711 1.85017 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0.00001 -0.00012 -0.00003 -0.00003 0.00002 0.00001 0.00002 -0.00001 0.00008 0.00002 0.00005 0.00020 0.00005 0.00006 -0.00007 0.00006 -0.00016 0.00006 0.00006 -0.00007 -0.00009 0.00005 0.00004 0.00001 -0.00007 0.00010 -0.00001 -0.00004 -0.00007 0.00011 0.00006 -0.00002 0.00016 -0.00004 -0.00002 -0.00013 -0.00002 -0.00012 -0.00005 0.00000 0.00000 0.00015 0.00002 -0.00013 -0.00001 0.00002 0.00001 0.00010 0.00010 0.00004 -0.00008 -0.00004 -0.00006 0.00004 -0.00004 -0.00005 -0.00008 0.00000 0.00014 0.00004 -0.00017 0.00006 0.00007 0.00007 0.00005 -0.00008 0.00007 -0.00007 0.00010 0.00011 -0.00031 0.00008 0.00013 -0.00007 0.00014 0.00002 -0.00014 -0.00008 -0.00005 -0.00002 0.00004 0.00007 -0.00003 -0.00001 -0.00008 0.00002 -0.00014 -0.00016 0.00009 0.00027 0.00004 -0.00005 0.00001 -0.00003 0.00008 -0.00004 0.00001 0.00003 -0.00004 -0.00001 0.00002 0.00013 -0.00007 0.00001 -0.00008 -0.00005 -0.00001 -0.00011 -0.00005 0.00011 0.00013 0.00003 0.00000 -0.00004 -0.00003 0.00009 0.00000 0.00003 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0.00055 0.00020 0.00061 0.00026 0.00053 0.00017 -0.00023 -0.00012 -0.00014 -0.00003 -0.00016 -0.00004 0.00004 0.00012 0.00014 -0.00009 0.00000 0.00001 -0.00001 0.00007 0.00009 0.00037 0.00026 0.00035 0.00040 0.00029 0.00038 0.00034 0.00023 0.00032 -0.00011 0.00001 -0.00004 -0.00019 -0.00007 -0.00012 -0.00008 0.00004 -0.00001 -0.00029 -0.00016 -0.00037 -0.00031 -0.00018 -0.00038 -0.00029 -0.00016 -0.00036 0.00023 0.00019 0.00022 0.00022 0.00018 0.00022 0.00023 0.00019 0.00022 0.00007 0.00015 0.00012 -0.00005 0.00003 0.00000 -0.00010 -0.00016 0.00002 -0.00003 0.00032 0.00023 0.00024 0.00028 0.00020 0.00021 0.00015 0.00007 0.00007 -0.00374 -0.00360 -0.00320 -0.00338 -0.00325 -0.00285 -0.00036 -0.00036 -0.00025 -0.00024 -0.00032 -0.00032 0.00029 0.00028 0.00033 0.00032 2.85194 2.78578 1.86827 2.79404 1.87137 2.38658 2.39864 2.95663 2.99209 2.92428 2.94098 2.91282 2.91578 2.09869 2.94779 2.93449 2.09503 2.98496 2.96151 2.94415 2.88969 2.09319 2.90834 2.95140 2.96125 2.93483 2.09168 2.09307 2.08443 2.95292 2.09236 2.08623 2.09255 2.94059 2.09020 2.09106 2.08426 2.09110 2.09167 2.86105 2.58678 2.09338 2.08739 2.91598 2.08611 2.09367 2.08346 2.08033 2.08865 2.87308 2.88492 2.09096 2.08693 2.79648 2.07497 2.09357 2.08956 2.08071 1.91547 1.90307 1.72810 1.87938 1.97284 1.99841 1.91325 1.96050 1.97916 1.80683 1.85156 2.08580 1.85827 1.86777 1.91153 1.94337 1.90584 1.94254 1.87437 1.88440 1.82563 1.83883 1.75640 1.96747 2.01417 2.02481 1.82815 2.00604 1.87563 1.98329 1.86003 1.90226 1.85070 1.98954 1.94157 1.93432 1.89705 1.85021 1.98154 1.89696 1.95642 1.87978 1.86991 1.87495 1.96952 1.96030 1.80853 1.97929 1.85160 1.88031 1.80334 1.94022 1.97018 1.93279 1.93344 1.88405 1.83355 1.96790 1.91870 1.86097 1.93086 1.94776 1.97534 1.90359 1.89544 1.91151 1.89902 1.87635 1.95205 1.93449 1.96485 1.84751 1.86329 1.89623 2.01134 2.14457 2.12507 1.90168 1.90553 1.91529 1.93762 1.93075 1.87272 2.01148 1.91974 1.86179 1.93610 1.88077 1.84443 1.98544 1.91095 1.89852 1.88619 1.87768 1.90356 2.11765 2.12091 2.04463 1.93633 1.93091 1.94195 1.87546 1.89655 1.88038 2.16271 2.10122 2.01693 2.13602 2.12062 2.02485 1.90348 1.94210 1.93178 1.85970 1.90193 1.92297 1.60380 -0.66002 -2.68448 2.94102 -1.32235 0.86311 3.11890 0.83254 -1.13086 -1.07995 2.91688 0.95348 1.09595 -1.19041 3.12937 -0.66134 -2.85031 1.31225 -2.65484 1.43937 -0.68124 1.40688 -0.78209 -2.90271 0.97161 -1.11984 3.09358 2.87445 0.78299 -1.28678 -1.21168 2.98005 0.91028 1.28789 -2.93803 -0.81010 -0.62167 1.43560 -2.71966 -2.86423 -0.80697 1.32096 0.99772 -3.12948 -1.05026 3.13618 -0.99102 1.08819 -1.03175 1.12424 -3.07974 -0.68442 1.38927 -2.77380 -2.90552 -0.83183 1.28828 1.26715 -2.94235 -0.82224 1.09771 3.08639 -0.81450 -1.05877 0.92991 -2.97098 -3.11784 -1.12916 1.25314 -3.02458 1.12615 -0.91383 -0.88634 -3.01881 1.22440 1.16666 -0.96580 -3.00578 1.00874 -1.12407 3.06829 -0.97190 -3.10471 1.08766 2.93387 0.80107 -1.28975 2.82395 -1.20514 0.85526 -1.50608 0.74801 2.80842 0.85093 3.10502 -1.11776 2.35552 0.26311 -1.85793 -1.72448 2.46630 0.34526 0.37088 -1.72153 2.44062 1.50607 -1.63538 -0.59975 2.54198 -2.67105 0.47068 1.05342 -2.01796 -3.06215 0.14965 -1.03551 2.17629 1.40155 -0.80264 -2.79496 -0.68460 -2.88879 1.40208 -2.74004 1.33895 -0.65336 -0.82458 1.28755 -2.91697 1.20676 -2.96428 -0.88562 -2.99630 -0.88416 1.19451 1.42634 -0.83244 -2.87613 -2.75566 1.26875 -0.77493 -0.74323 -3.00201 1.23749 -1.75035 0.25298 2.36325 2.45400 -1.82585 0.28442 0.36410 2.36743 -1.80549 0.91215 -1.20665 3.02855 3.04019 0.92138 -1.12660 -1.19657 2.96781 0.91983 -1.03481 1.06433 3.14144 2.03744 -2.14661 -0.06950 0.13609 -3.08202 -2.93081 0.13426 0.93123 -1.14859 3.04496 3.12703 1.04721 -1.04242 -1.14496 3.05841 0.96877 1.91004 -2.32659 -0.18218 -1.23169 0.81487 2.95927 2.57394 -0.62919 -1.59642 1.48364 0.43368 -2.76946 -3.08390 0.11865 0.13086 -2.94978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000013 0.008626 0.000897 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.016527e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 23 23 23 24 24 26 26 26 9 13 50 15 52 22 25 7 10 12 17 8 14 27 9 16 28 11 13 15 22 29 18 20 21 13 30 31 32 15 33 34 35 19 36 37 38 39 40 19 24 41 42 23 43 44 45 46 47 26 25 48 49 25 51 53 54 55 1.5089 1.4742 0.9887 1.4786 0.9903 1.2629 1.2694 1.5646 1.5833 1.5474 1.5563 1.5414 1.543 1.1106 1.5599 1.5529 1.1087 1.5796 1.5671 1.558 1.5292 1.1077 1.539 1.5618 1.567 1.5531 1.1069 1.1076 1.1031 1.5626 1.1072 1.104 1.1073 1.5561 1.1061 1.1065 1.1029 1.1065 1.1069 1.514 1.3689 1.1078 1.1046 1.5431 1.1039 1.1079 1.1025 1.1009 1.1053 1.5204 1.5266 1.1065 1.1043 1.4797 1.098 1.1078 1.1058 1.101 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A113 A114 A115 A116 13 15 7 7 7 10 10 12 6 6 6 8 8 14 7 7 7 9 9 16 1 1 1 8 8 11 6 6 6 15 15 22 9 9 9 18 18 20 6 6 6 13 13 30 2 2 2 9 9 12 7 7 7 15 15 33 3 3 3 10 10 14 8 8 8 19 19 36 6 6 6 38 38 39 11 11 19 16 16 16 18 18 41 11 11 11 23 23 43 11 11 11 45 45 46 4 4 10 20 20 20 25 25 48 18 18 25 5 5 23 22 22 22 53 53 54 2 3 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 50 52 10 12 17 12 17 17 8 14 27 14 27 27 9 16 28 16 28 28 8 11 13 11 13 13 15 22 29 22 29 29 18 20 21 20 21 21 13 30 31 30 31 31 9 12 32 12 32 32 15 33 34 33 34 34 10 14 35 14 35 35 19 36 37 36 37 37 38 39 40 39 40 40 19 24 24 18 41 42 41 42 42 23 43 44 43 44 44 45 46 47 46 47 47 10 26 26 25 48 49 48 49 49 25 51 51 23 24 24 53 54 55 54 55 55 109.7576 109.0344 99.0096 107.6847 113.0406 114.4974 109.6194 112.3278 113.4017 103.5183 106.0868 119.5098 106.4752 107.0091 109.5195 111.3482 109.1875 111.3015 107.3945 107.976 104.602 105.3642 100.6372 112.728 115.4031 116.0044 104.7441 114.9449 107.4661 113.6331 106.5717 108.9859 106.0317 113.9897 111.2484 110.8306 108.6964 106.0072 113.5364 108.6904 112.0991 107.7034 107.1304 107.4247 112.855 112.3135 103.6172 113.4008 106.0861 107.7387 103.3196 111.1704 112.8773 110.7341 110.7953 107.9434 105.0473 112.7563 109.9251 106.6243 110.6381 111.6029 113.1814 109.0689 108.5983 109.5175 108.8075 107.5077 111.8488 110.8372 112.5853 105.8635 106.7532 108.6305 115.2388 122.8779 121.7575 108.9601 109.1745 109.7406 111.0168 110.622 107.3012 115.25 109.9914 106.6656 110.9342 107.7595 105.6827 113.7601 109.4899 108.7835 108.0738 107.5769 109.0588 121.3306 121.5188 117.1506 110.945 110.6279 111.2654 107.4542 108.6669 107.741 123.9084 120.3855 115.5731 122.3746 121.5025 116.0264 109.0784 111.2542 110.6781 106.5479 108.9913 110.174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D188 D189 D190 D191 D192 D193 D194 D195 D196 50 50 50 52 52 52 10 10 10 12 12 12 17 17 17 7 7 7 12 12 12 17 17 17 7 7 7 10 10 10 17 17 17 7 7 7 10 10 10 12 12 12 6 6 6 14 14 14 27 27 27 6 6 6 8 8 8 27 27 27 7 7 7 16 16 16 28 28 28 7 7 7 9 9 9 28 28 28 1 1 1 8 8 8 13 13 13 1 1 1 8 8 8 11 11 11 6 6 6 22 22 22 29 29 29 6 6 15 15 29 29 9 9 20 20 21 21 9 9 9 18 18 18 21 21 21 9 9 9 18 18 18 20 20 20 6 6 6 30 30 30 31 31 31 7 7 7 33 33 33 34 34 34 8 8 8 36 36 36 37 37 37 11 11 11 24 24 24 11 11 19 19 11 11 11 43 43 43 44 44 44 4 4 4 10 10 10 20 20 48 48 49 49 18 18 51 2 2 2 3 3 3 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 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 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 13 13 13 15 15 15 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 9 12 32 10 14 35 8 14 27 8 14 27 8 14 27 15 22 29 15 22 29 15 22 29 13 30 31 13 30 31 13 30 31 38 39 40 38 39 40 38 39 40 9 16 28 9 16 28 9 16 28 15 33 34 15 33 34 15 33 34 1 11 13 1 11 13 1 11 13 19 36 37 19 36 37 19 36 37 18 20 21 18 20 21 18 20 21 2 12 32 2 12 32 2 12 32 3 14 35 3 14 35 3 14 35 4 26 4 26 4 26 19 24 19 24 19 24 23 43 44 23 43 44 23 43 44 45 46 47 45 46 47 45 46 47 2 9 32 2 9 32 2 9 32 3 10 35 3 10 35 3 10 35 18 41 42 18 41 42 18 41 42 16 41 42 16 41 42 25 51 25 51 25 48 49 25 48 49 25 48 49 53 54 55 53 54 55 5 24 5 24 5 24 5 23 5 91.8462 -37.8612 -153.8553 168.8005 -75.4761 49.7442 178.7163 47.7162 -64.7695 -61.8634 167.1365 54.6508 62.8119 -68.1882 179.3261 -37.9014 -163.3228 75.1768 -152.1219 82.4567 -39.0437 80.6024 -44.819 -166.3194 55.6557 -64.179 177.2303 164.6769 44.8422 -73.7485 -69.4468 170.7185 52.1277 73.7403 -168.3735 -46.4674 -35.6666 82.2197 -155.8742 -164.15 -46.2638 75.6423 57.1652 -179.3044 -60.1702 179.6873 -56.7823 62.352 -59.1205 64.4099 -176.4558 -39.2284 79.5771 -158.9569 -166.4904 -47.6848 73.7812 72.5841 -168.6104 -47.1444 62.8824 176.8346 -46.6833 -60.6755 53.2767 -170.2412 -178.6626 -64.7104 71.7717 -173.2777 64.5436 -52.3387 -50.7677 -172.9464 70.1713 66.868 -55.3107 -172.193 57.7911 -64.4071 175.7985 -55.6968 -177.895 62.3106 168.0972 45.899 -73.8954 161.8131 -69.0369 49.0172 -86.2761 42.8738 160.928 48.7605 177.9105 -64.0354 134.9619 15.0753 -106.4608 -98.7968 141.3166 19.7805 21.2509 -98.6357 139.8282 86.2598 -93.712 -34.3985 145.6297 -153.0699 26.9583 60.3702 -115.6141 -175.44 8.5757 -59.3209 124.6947 80.3007 -45.9947 -160.1469 -39.2199 -165.5153 80.3324 -156.9922 76.7124 -37.4398 -47.2663 73.7565 -167.1496 69.1193 -169.8579 -50.764 -171.6948 -50.672 68.4219 81.7293 -47.6959 -164.7877 -157.8765 72.6982 -44.3936 -42.5792 -172.0045 70.9037 -100.2708 14.5041 135.4255 140.6217 -104.6034 16.318 20.8776 135.6525 -103.4261 52.2493 -69.147 173.5105 174.1771 52.7809 -64.5616 -68.5713 170.0324 52.6899 -59.294 60.973 179.9842 116.7398 -122.9932 -3.982 7.8033 -176.578 -167.9243 7.6944 53.3372 -65.8227 174.4495 179.1494 59.9895 -59.7383 -65.61 175.2301 55.5023 109.6516 -133.0973 -10.255 -70.3766 46.8745 169.7168 147.4969 -36.0293 -91.4536 85.0202 24.8661 -158.6601 -176.711 6.7818 7.4786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.2207031999998 AuxInfo=1/0/N:26,17,21,19,16,23,20,24,14,12,22,18,25,8,7,15,13,10,6,11,9,1,4,5,3,2/CRV:8.3,11.3,12.3,13.3,23.1,24.1/rA:55FOOO1O1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s8;s6;s9;s6;s2s9s12;s7;s3s10s14;s8;s6;s11;s16s18;s11;s11;s4s10;s20;s18;s5s23s24;s22;s7;s8;s10;s12;s12;s13;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s23;s23;s2;s24;s3;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4764400 0.1234932 0.1134707 -9.99438 -9.99130 -9.96933 -9.96685 -9.95474 -9.93542 -9.93090 -9.92573 -9.92138 -9.91397 -9.91381 -9.91010 -9.90925 -9.90897 -9.90848 -9.90210 -9.90070 -9.89869 -9.89540 -9.88835 -9.88815 -1.11833 -0.99025 -0.96233 -0.95881 -0.94572 -0.80916 -0.79356 -0.74356 -0.72637 -0.71281 -0.70223 -0.68693 -0.67990 -0.66380 -0.64555 -0.63070 -0.60414 -0.58311 -0.57961 -0.55706 -0.54600 -0.53733 -0.51170 -0.50004 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0.35651 0.36548 0.36924 0.37252 0.37626 0.38525 0.38667 0.39304 0.39787 0.40560 0.41367 0.42233 0.42471 0.42833 0.43401 0.44323 0.44498 0.45221 0.45464 0.46212 0.46542 0.47233 0.47543 0.48576 0.48947 0.50271 0.50857 0.50977 0.51367 0.52619 0.54232 0.54371 0.55333 0.55940 0.56340 0.56729 0.57692 0.58319 0.59233 0.59823 0.61312 0.61874 0.62597 0.63006 0.65654 0.66257 0.67675 0.68352 0.68991 0.69723 0.71951 0.74442 0.76907 0.78336 0.79601 0.79925 0.81136 0.82269 0.82477 0.84136 0.86395 0.87739 0.88230 0.89025 0.89243 0.89794 0.90723 0.91721 0.92318 0.92963 0.95956 0.96620 0.97615 0.98191 0.99635 1.00916 1.01367 1.01933 1.02885 1.04076 1.05641 1.06458 1.07401 1.07954 1.08354 1.09494 1.10375 1.11058 1.12121 1.12227 1.13680 1.14764 1.14883 1.15311 1.16724 1.18619 1.19771 1.20580 1.21896 1.22142 1.22864 1.23968 1.24335 1.26319 1.27635 1.29136 1.31247 1.32057 1.33589 1.35060 1.37415 1.39684 1.42350 1.45464 1.46385 1.51780 1.54241 1.58185 1.61729 1.69534 1.71606 1.76648 1.83546 2.13749 22.37119 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0.00115 -0.00098 0.00081 0.00609 0.00180 -0.00167 0.00419 0.00180 0.00106 0.00128 -0.00197 -0.00119 -0.00062 -0.00034 0.00029 0.00176 0.00019 0.00262 -0.00014 -0.00003 -0.00001 0.00005 0.00029 0.00003 -0.00001 -0.00100 0.00016 0.00009 0.00051 0.00059 -0.00021 0.00017 0.00008 0.00036 0.00018 0.00032 -0.00031 0.00017 0.00069 0.00007 0.00322 -0.00004 0.00008 0.00006 0.00003 0.00005 0.00037 -0.00819 0.00024 -0.00177 0.00214 -0.00495 0.00135 -0.00007 0.00111 -0.00315 0.00213 0.00333 0.00184 0.00387 -0.00789 0.00076 -0.00094 -0.00161 -0.00412 0.00403 -0.01347 0.01167 0.00743 -0.00747 0.01302 -0.00103 0.02527 0.00391 0.00792 -0.01132 0.00244 0.00586 -0.00663 -0.00308 0.00617 0.00461 -0.01189 0.01772 0.06570 -0.04224 0.05450 -0.01469 -0.00666 0.00796 0.02161 0.05740 -0.06403 -0.00339 0.00726 0.02408 -0.01884 -0.04830 0.06945 -0.00393 0.08837 0.04346 -0.00011 -0.02922 0.01925 -0.01056 0.02427 -0.00656 0.00547 0.02198 -0.00097 -0.02201 -0.00372 0.00574 0.00357 0.01724 -0.03423 0.00052 0.00617 0.03926 -0.01854 -0.03158 -0.11229 -0.01055 -0.24572 -0.03789 0.14965 -0.18650 -0.25773 0.02025 0.57775 0.08633 0.23931 0.08413 -0.53542 0.37383 0.15654 -0.01138 -0.07641 -0.06270 0.01752 0.05026 -0.28311 -0.11503 0.15120 -0.55785 -1.03131 0.47937 0.35557 0.25708 0.00047 0.62155 0.27076 -0.06623 -0.75651 0.28910 -0.30070 -0.38804 0.09149 0.28832 -0.08575 -0.22866 0.69662 0.14154 -0.15844 -0.12234 0.29671 0.34066 -0.08275 0.21293 -0.05382 -0.00004 -0.21770 0.02897 0.28729 0.18593 0.11921 0.26113 0.22094 -0.05795 0.24714 0.14921 -0.56947 0.12685 -0.06353 0.39672 -0.12155 -0.21528 -0.11484 -0.03872 -0.02684 -0.17056 -0.30585 -0.02177 -0.08300 0.06446 0.23966 -0.40974 -0.27586 -0.04705 -0.02782 0.20392 -0.11392 -0.86817 -0.17205 0.34538 -0.12125 -0.51907 -0.10839 -0.36584 -0.76697 0.03293 0.40322 -0.37234 0.41902 -0.12533 -0.36321 0.09203 0.10789 0.13141 -0.12753 -0.18019 0.39767 0.41741 -0.31038 -0.07093 0.23150 -0.11706 -0.04827 -0.01185 0.01394 0.19107 -0.26090 -0.43565 -0.11192 0.07580 -0.07268 -0.20436 -0.13629 0.11364 -0.10532 0.25729 -0.41698 -0.08231 0.37172 0.15124 -0.20686 0.29335 -0.06720 -1.08290 0.12411 -0.56892 0.01551 0.05044 -0.04938 -0.59544 0.01785 -0.10251 0.19803 0.49801 0.03168 -0.45212 0.04313 -0.01336 0.07405 -0.33175 -0.30444 0.43370 -0.34689 0.87164 0.08071 -0.61187 1.26502 0.36698 0.04926 -0.97551 -1.03446 -0.19374 -0.04428 -0.42541 0.04404 -0.41519 -0.70456 0.43040 0.04489 0.08822 0.18522 -0.20907 -0.17973 -0.11651 0.29819 0.06240 0.13579 0.55340 0.39586 -0.33293 -0.03334 0.23332 -0.31166 0.18639 -0.06478 0.11465 0.10085 -0.28785 0.05720 -0.11266 0.06312 0.02198 -0.14140 0.08215 -0.01360 0.01579 -0.03171 -0.02307 -0.00790 0.01683 -0.03490 -0.03745 -0.02617 0.01027 -0.00700 -0.11811 -0.00080 0.00963 -0.03504 -0.00413 -0.03301 -0.05331 -0.00958 -0.02749 -0.01475 -0.00711 -0.00037 -0.00636 -0.00857 -0.01781 0.00030 0.00002 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 54 H 1S 2S 55 H 1S 2S 1 4.3374 0.9929 -2.1836 4.9565 -206.0192 -145.1572 -155.7319 1.3660 14.8165 -6.8769 -37.0497 23.8122 13.2375 1.3660 14.8165 -6.8769 170.1681 70.2150 7.4812 28.6405 -0.3617 -18.3747 2.3926 -6.9359 15.2235 -6.1393 -12199.9985 -1971.7245 -1092.9099 101.4157 605.3703 79.8280 35.5747 -57.4180 26.8900 -1644.1096 -1875.3848 -521.7552 -59.3206 -12.0667 -23.9869 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.2207031999998 AuxInfo=1/0/N:26,17,21,19,16,23,20,24,14,12,22,18,25,8,7,15,13,10,6,11,9,1,4,5,3,2/CRV:8.3,11.3,12.3,13.3,23.1,24.1/rA:55FOOO1O1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s8;s6;s9;s6;s2s9s12;s7;s3s10s14;s8;s6;s11;s16s18;s11;s11;s4s10;s20;s18;s5s23s24;s22;s7;s8;s10;s12;s12;s13;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s23;s23;s2;s24;s3;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4388183 0.1222200 0.1141395 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= 302 302 302 303 304 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 23005 NPrTT= 116073 LenC2= 20202 LenP2D= 63346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 7.41D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 301 301 304 306 306 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1216.22892334279 -1216.42869134002 -0.199767997233 -1216.65381463322 -0.225123293194 -1213.96477891871 2.689035714505 -1216.41509555957 -2.450316640854 -1216.75526321415 -0.340167654586 -1216.78142689174 -0.026163677593 -1216.78515084132 -0.003723949578 -1216.78543533928 -0.000284497953 -1216.78543931736 -0.000003978089 -1216.78650249021 -0.001063172844 -1216.78651675633 -0.000014266118 -1216.78651209031 0.000004666017 -1216.78651798151 -0.000005891202 -1216.78651810230 -0.000000120790 -1216.78651811550 -0.000000013195 -1216.78651811658 -0.000000001081 -1216.78651811671 -0.000000000132 -1216.78651811669 0.000000000021 -1216.78651812 19 1.212168849514e+03 -8.176108619254e+03 3.080156373194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325848 IEndB= 325848 NGot= 939524096 MDV= 939316331 LenX= 939316331 LenY= 939214766 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. 1.70646290e+00 3.90643927e-01 -8.59108769e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 9 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 1 -0.011201743 0.023735664 0.064106059 0.002089309 -0.022510100 -0.024104049 0.005257782 0.002067247 0.026759067 0.048417200 0.019264929 -0.055063205 -0.077908158 0.010818625 0.024054800 -0.004306372 -0.000925360 0.009464291 0.002369228 -0.001547956 0.003284865 0.004693442 0.000069770 -0.002702627 0.009986675 -0.018094910 -0.046296068 -0.000143505 0.007413539 0.001464038 -0.001394305 -0.005120972 -0.002857908 0.003197463 -0.001595345 0.012913487 -0.004501069 -0.004700870 0.009886202 -0.003249837 0.000852454 -0.006311809 -0.000621193 0.000557207 -0.004179061 0.003184416 0.005971325 -0.000146178 0.002637867 0.003764549 -0.006252450 0.018179378 0.000541105 -0.009926139 -0.007905650 0.010192510 -0.006718820 0.002654339 -0.010082451 -0.001807330 0.000179866 -0.007441718 -0.010688459 -0.040262761 -0.014868345 0.048951585 0.000325760 -0.009206813 0.011456078 -0.020884554 0.000106191 0.011998699 0.064761632 -0.010196236 -0.017270495 0.007751652 -0.016850205 0.002506059 0.001192376 -0.005101356 -0.007094826 0.000422080 0.004629686 0.007897279 -0.001315811 0.000459150 -0.008808350 -0.000420773 0.003099971 -0.000887921 -0.005331782 -0.001069272 -0.001409185 0.006109573 0.013614283 -0.000959302 -0.000353550 -0.001803045 -0.004532274 0.001601636 0.001176702 0.000730098 -0.003055693 -0.004502322 -0.001766573 0.000739310 -0.001253844 -0.000964331 -0.000439997 -0.003404095 0.000024701 0.001299082 0.002557750 -0.002622277 0.001473704 -0.004653054 0.000826261 0.000884257 0.003418810 -0.005685031 0.003065851 -0.000909241 0.000518144 -0.000403886 -0.003058358 0.001619033 -0.002410940 0.002163764 -0.002367207 0.001552853 0.003382126 0.000500294 0.001630625 0.002594784 -0.004603267 -0.001684590 0.000914385 0.001751518 -0.006009059 0.002903627 -0.000816619 0.001788774 0.002607948 -0.002840650 -0.001543794 0.003306830 -0.002556356 -0.002185794 -0.004184770 0.002945818 -0.000680903 0.004851345 -0.002864385 0.004226781 0.012107216 -0.003018384 -0.000854782 0.003318759 0.004745624 -0.004315541 -0.000087762 0.002121385 0.001713132 0.000706149 -0.002403848 0.077908158 0.014463102 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1216.81895019911 -1216.81896124637 -0.000011047257 -1216.81896107400 0.000000172370 -1216.81896134799 -0.000000273989 -1216.81896138901 -0.000000041019 -1216.81896139881 -0.000000009808 -1216.81896139943 -0.000000000611 -1216.81896139953 -0.000000000102 -1216.81896139947 0.000000000060 -1216.81896140 9 1.210823266474e+03 -8.111894697120e+03 3.048992587718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325848 IEndB= 325848 NGot= 939524096 MDV= 939316331 LenX= 939316331 LenY= 939214766 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.249758 -18.777042 -18.768938 -18.765209 -18.736180 -9.999076 -9.996988 -9.972647 -9.972023 -9.961957 -9.941295 -9.939073 -9.932343 -9.926865 -9.920656 -9.916928 -9.916180 -9.912625 -9.912510 -9.908289 -9.907582 -9.907303 -9.901920 -9.901683 -9.895250 -9.892446 -1.065655 -0.960432 -0.947476 -0.934975 -0.927817 -0.807748 -0.790297 -0.741035 -0.728633 -0.710330 -0.700180 -0.685324 -0.675848 -0.660989 -0.645506 -0.631518 -0.604629 -0.584240 -0.577405 -0.554929 -0.544025 -0.532392 -0.507208 -0.498381 -0.483381 -0.468100 -0.465386 -0.461844 -0.443400 -0.439039 -0.430746 -0.424439 -0.423019 -0.415068 -0.410019 -0.404111 -0.402376 -0.395266 -0.390396 -0.383069 -0.381204 -0.372982 -0.367814 -0.365157 -0.360974 -0.356848 -0.351880 -0.349671 -0.343761 -0.338541 -0.336566 -0.333630 -0.330799 -0.325385 -0.322644 -0.317635 -0.316372 -0.310854 -0.308746 -0.302291 -0.297208 -0.292146 -0.286327 -0.282108 -0.276233 -0.275726 -0.265251 -0.233869 -0.229087 -0.226584 -0.209162 -0.183078 -0.083227 -0.076930 -0.007153 0.021119 0.023750 0.030725 0.057960 0.061420 0.068622 0.075966 0.081272 0.085183 0.093713 0.096933 0.100282 0.103277 0.105558 0.106560 0.115730 0.118911 0.120160 0.123324 0.128138 0.128732 0.130836 0.135647 0.137216 0.142774 0.144790 0.149195 0.156812 0.157306 0.160173 0.168270 0.168809 0.172203 0.175263 0.180086 0.185830 0.188419 0.193052 0.193215 0.198779 0.204657 0.205791 0.214344 0.215165 0.222495 0.227326 0.230810 0.233134 0.238867 0.242781 0.249927 0.254146 0.257262 0.260353 0.269715 0.273317 0.283723 0.289733 0.293899 0.303477 0.306598 0.307383 0.320841 0.325915 0.331931 0.340416 0.341861 0.345359 0.352396 0.355128 0.364212 0.366761 0.371854 0.375834 0.381048 0.383103 0.393885 0.404551 0.412473 0.415832 0.420942 0.424145 0.429902 0.437417 0.446392 0.447386 0.454066 0.456307 0.465897 0.467442 0.472519 0.479757 0.490166 0.499093 0.503986 0.509814 0.518544 0.531305 0.533831 0.539598 0.541873 0.554066 0.555496 0.559609 0.573261 0.589134 0.592931 0.596556 0.609350 0.625936 0.627286 0.648093 0.655088 0.678099 0.680129 0.690731 0.708263 0.727174 0.744724 0.763868 0.777340 0.786651 0.795922 0.801719 0.813658 0.829859 0.837916 0.853459 0.862086 0.865498 0.874754 0.879363 0.888886 0.896094 0.916737 0.918564 0.926335 0.943357 0.963507 0.967717 0.970952 0.988964 1.003158 1.006994 1.020119 1.024270 1.029053 1.038054 1.048793 1.056529 1.067701 1.072875 1.081873 1.093753 1.103252 1.113147 1.120009 1.128384 1.131461 1.148807 1.151529 1.161773 1.170550 1.178542 1.185066 1.195877 1.207675 1.217182 1.223450 1.233940 1.247234 1.257527 1.264514 1.278656 1.309532 1.319920 1.338767 1.360496 1.384580 1.397158 1.438986 1.476231 1.500165 1.525371 1.561142 1.607752 1.687898 1.706526 1.768790 1.806373 2.098173 22.366905 22.439397 22.499464 22.542238 22.567466 22.584065 22.593622 22.605610 22.616702 22.617705 22.637409 22.657853 22.663112 22.673817 22.683754 22.692690 22.708797 22.728773 22.742045 22.757944 22.774108 41.505162 41.532498 41.554267 41.570961 53.072816 37.167688 29.117473 29.118373 29.116812 29.117278 15.956074 15.959331 15.958236 15.956645 15.959909 15.958844 15.957590 15.954621 15.955760 15.954366 15.955377 15.955775 15.956480 15.956460 15.954244 15.955168 15.955844 15.956596 15.952912 15.955528 15.955228 3.632467 2.619546 2.517315 2.527930 2.623003 1.426034 1.409305 1.446802 1.564853 1.457004 1.533778 1.473428 1.515300 1.492606 1.523994 1.441846 1.543130 1.445749 1.434264 1.485767 1.544326 1.525882 1.408568 1.557273 1.288559 1.483513 1.332660 1.240523 1.403993 1.629823 1.251663 1.218417 1.208795 1.401660 1.229505 1.216050 1.299244 1.330585 1.238723 1.474336 1.243331 1.325267 1.305557 1.398383 1.363832 1.330142 1.397556 1.552050 1.606574 1.706513 1.422599 1.484442 1.646241 1.437716 1.619104 1.564600 1.620431 2.121082 1.834959 2.057179 1.415443 1.599422 1.609327 1.807442 1.742259 1.683644 1.829360 2.192278 1.968051 1.757700 2.321957 2.330363 1.834445 2.047615 2.325574 1.695935 1.559072 1.392030 1.165889 1.263122 1.253578 1.252956 1.229937 1.246114 1.490203 1.367106 1.388041 1.312789 1.194686 1.378097 1.325143 1.342352 1.302728 1.441900 1.259791 1.353713 1.368120 1.381163 1.163425 1.249312 1.470007 1.409436 1.291187 1.413923 1.361182 1.455520 1.571505 1.342033 1.306153 1.465557 1.365945 1.568522 1.543691 1.384988 1.474332 1.384200 1.465517 1.630601 1.462881 1.713914 1.717888 1.528504 1.460111 1.558441 1.490886 1.576276 1.567115 1.808061 1.572053 1.652819 1.763749 1.550146 1.759011 1.585225 1.731126 1.861352 1.853511 1.640917 1.933101 1.894594 1.816742 1.956692 2.003316 2.000858 2.152185 1.940413 1.843852 1.992869 2.197611 2.019521 2.250939 2.396865 2.273240 2.062446 2.197884 2.017100 2.135511 2.321807 1.953679 2.088807 2.386506 2.199320 2.324977 2.127829 2.208984 2.098135 2.165477 2.383091 1.984541 2.129243 2.390600 2.140964 1.965999 2.136859 2.057136 2.274426 2.208866 2.425309 1.964931 2.111129 2.312783 2.213081 2.268945 2.202901 2.276686 2.134387 2.036816 2.380869 2.145206 2.146774 2.311259 2.245399 2.233537 2.397025 2.566660 2.279924 2.465268 2.327757 2.371063 2.811824 2.441404 2.400658 2.565839 2.726418 2.948776 2.827046 2.636691 2.755144 2.765647 2.907871 2.956931 2.983339 2.990934 2.982066 3.042938 2.975065 2.786890 2.910843 2.766735 2.994394 2.967004 2.965317 2.897470 3.017171 2.902735 2.948129 2.773380 2.864724 2.862121 2.848055 2.919603 2.820689 2.806118 2.910301 2.844758 2.807795 2.820663 2.815150 2.922852 2.802533 2.889897 2.883466 2.859513 2.944473 2.992813 2.934823 2.929363 2.962705 2.846641 2.946493 2.833871 3.017215 2.900933 3.127843 2.995545 3.118252 3.035469 3.277043 3.453460 3.404280 3.426041 5.013232 5.173110 4.968481 4.889641 6.543465 57.418738 57.416822 57.415403 57.408213 57.406848 57.409403 57.409182 57.399068 57.402694 57.384358 57.402715 57.404790 57.389811 57.383294 57.390353 57.383627 57.397105 57.394321 57.396809 57.397510 57.410670 105.848436 105.845371 105.842534 105.843085 135.428983 1.210823266474D+03 PT19048.500S Mon Feb 5 00:50:32 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|54 H 1S|2S|55 H 1S|2S 1.13089 0.86135 1.01679 0.92078 1.40472 1.39064 1.15687 0.48404 0.47264 0.33772 1.13226 0.85949 0.93951 0.90398 1.26753 1.18539 1.01782 0.43546 0.43835 0.21747 1.13229 0.85951 0.94204 0.90668 1.31406 1.04714 1.10191 0.49584 0.26187 0.38414 1.13245 0.85920 0.97349 0.84556 1.12038 1.25016 1.03569 0.29871 0.39547 0.26627 1.13244 0.85922 0.97403 0.83751 1.08121 1.27461 1.04935 0.21214 0.41588 0.35068 1.17435 0.81385 0.72020 0.52259 0.84500 0.87665 0.85609 -0.00607 -0.00082 -0.16717 1.17431 0.81389 0.71423 0.63003 0.86797 0.84726 0.90974 0.02149 0.02636 0.12121 1.17426 0.81386 0.71523 0.62334 0.87756 0.86417 0.89835 0.06342 0.06553 0.11767 1.17451 0.81359 0.74876 0.54660 0.90739 0.89248 0.68061 -0.05582 0.00480 -0.01791 1.17429 0.81384 0.72153 0.63823 0.86940 0.86479 0.91325 0.02637 0.00552 0.23901 1.17430 0.81371 0.71614 0.61642 0.85476 0.87145 0.87420 -0.01595 -0.11875 -0.01002 1.17424 0.81402 0.71784 0.68514 0.86279 0.90926 0.90933 0.09075 0.18654 0.21863 1.17441 0.81385 0.73347 0.65457 0.91413 0.85471 0.78574 0.15345 0.14085 0.11592 1.17426 0.81409 0.72095 0.64931 0.86004 0.90307 0.91696 0.06004 0.21864 0.29510 1.17443 0.81399 0.73749 0.61539 0.92454 0.83655 0.78592 0.17120 0.09487 0.01814 1.17425 0.81414 0.72090 0.65122 0.86598 0.88070 0.92481 0.06319 0.14851 0.22843 1.17419 0.81415 0.71978 0.75848 0.91381 0.93156 0.88562 0.20535 0.27630 0.15724 1.17446 0.81373 0.75909 0.36685 0.88611 0.88711 0.78403 -0.08123 -0.25214 0.05829 1.17421 0.81410 0.71669 0.71787 0.88522 0.89943 0.91009 0.17222 0.16988 0.20610 1.17425 0.81411 0.71698 0.68670 0.89825 0.88566 0.88952 0.18736 0.18141 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1S 2S 55 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|54 H 1S|2S|55 H 1S|2S 1.13099 0.86131 1.02015 0.93234 1.40318 1.38582 1.11977 0.50299 0.49309 0.38554 1.13233 0.85945 0.94266 0.91756 1.17620 1.20890 1.05876 0.37582 0.46620 0.29590 1.13237 0.85943 0.94661 0.92021 1.31635 1.02869 1.08663 0.50511 0.26099 0.39451 1.13254 0.85913 0.97562 0.87278 1.11977 1.18794 1.05808 0.32595 0.40912 0.28031 1.13255 0.85914 0.97694 0.86605 1.02476 1.28869 1.04700 0.26517 0.43603 0.33805 1.17440 0.81385 0.71886 0.54205 0.83533 0.87137 0.84873 -0.02295 -0.03132 -0.12851 1.17431 0.81389 0.71541 0.62259 0.86240 0.84553 0.91630 0.00527 0.02451 0.12039 1.17428 0.81386 0.71612 0.63442 0.87242 0.85795 0.90301 0.06380 0.05361 0.14080 1.17470 0.81350 0.75186 0.60328 0.90437 0.89067 0.61950 -0.06166 -0.00611 -0.01431 1.17430 0.81386 0.72167 0.63753 0.86330 0.85948 0.91655 0.02667 0.01570 0.22125 1.17435 0.81373 0.71528 0.63750 0.84314 0.87020 0.86581 -0.00447 -0.09886 0.00456 1.17426 0.81405 0.71774 0.68879 0.85650 0.90819 0.90901 0.10282 0.21580 0.23870 1.17445 0.81384 0.73308 0.66262 0.91340 0.84437 0.78187 0.13853 0.11190 0.11239 1.17427 0.81411 0.71990 0.66080 0.85414 0.90490 0.91071 0.07046 0.22505 0.26174 1.17447 0.81399 0.73595 0.62105 0.92588 0.82154 0.77869 0.17236 0.08644 0.02967 1.17429 0.81413 0.72128 0.65592 0.85313 0.87504 0.92955 0.06376 0.14721 0.22327 1.17421 0.81421 0.71754 0.76268 0.92306 0.92225 0.87513 0.24045 0.26793 0.16462 1.17451 0.81376 0.75963 0.39868 0.84987 0.88570 0.79354 -0.04124 -0.24625 0.04301 1.17423 0.81412 0.71769 0.71882 0.87470 0.89773 0.91306 0.16353 0.16157 0.21230 1.17427 0.81413 0.71713 0.69118 0.90044 0.88726 0.87806 0.19613 0.18821 0.10432 1.17424 0.81421 0.72167 0.74170 0.92569 0.94275 0.83931 0.24477 0.26503 0.14559 1.17469 0.81375 0.79415 0.38134 0.81762 0.81432 0.80093 0.09616 0.09722 0.03764 1.17423 0.81414 0.72238 0.66163 0.91802 0.88595 0.88722 0.18225 0.14705 0.13792 1.17439 0.81393 0.74680 0.62428 0.87522 0.91375 0.83211 0.16667 0.21876 0.20672 1.17465 0.81388 0.79408 0.35180 0.80354 0.88880 0.76257 0.06710 0.04386 0.11699 1.17420 0.81423 0.72633 0.72574 0.93386 0.89887 0.90589 0.22650 0.18815 0.20759 0.51342 0.21357 0.51590 0.25708 0.50942 0.21355 0.51024 0.24910 0.51197 0.24854 0.51755 0.22471 0.51456 0.25560 0.51275 0.25563 0.51470 0.22881 0.51584 0.26087 0.51141 0.24593 0.50950 0.21673 0.50992 0.26116 0.51482 0.27864 0.51249 0.26519 0.51355 0.25032 0.51593 0.22898 0.51352 0.26592 0.51615 0.27209 0.50680 0.21596 0.51023 0.26032 0.50558 0.23898 0.50910 0.25640 0.48757 0.15248 0.51104 0.23686 0.48965 0.16869 0.50119 0.24413 0.50697 0.24844 0.50562 0.23933 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 F 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 H -0.235196 -0.433784 -0.450899 -0.221246 -0.234374 0.378185 -0.100585 -0.230285 0.324192 -0.250312 0.178761 -0.625866 -0.286456 -0.596103 -0.160039 -0.457586 -0.862087 0.568780 -0.647751 -0.551126 -0.814963 0.172177 -0.530782 -0.572618 0.182724 -0.801367 0.273006 0.227016 0.277033 0.240661 0.239485 0.257734 0.229842 0.231616 0.256496 0.223293 0.242664 0.273777 0.228926 0.206534 0.222320 0.236133 0.255091 0.220565 0.211759 0.277234 0.229452 0.255444 0.234504 0.359947 0.252099 0.341653 0.254680 0.244590 0.255051 0.00000 1.72067333e+00 3.43881142e-01 -1.26777929e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3735 0.8741 -3.2224 5.5023 -203.9765 -144.4670 -158.9431 3.3512 20.9785 -8.5807 -34.8477 24.6619 10.1858 3.3512 20.9785 -8.5807 127.4129 72.5818 -7.6522 26.9713 5.6229 -51.5473 26.3864 -6.2108 12.9885 -6.3636 -11868.7066 -1973.2615 -1310.8607 221.6696 807.7064 88.7532 23.7307 14.1811 15.2407 -1661.8187 -2006.5295 -563.2509 -101.6275 -15.4186 -19.4550 0 -1216.8189614 5.234E-9 3.209E-5 -25.9083839,18.3355277,7.5728561,2.4915424,15.5969722,-6.3795723 C01 [X(C21H29F1O4)] 1.7206733 0.3438811 -1.2677793 @ -0.000042709 0.000031988 0.000102625 -0.000022941 -0.000005839 0.000013253 -0.000063063 -0.000017508 -0.000069419 0.000016311 0.000017159 0.000014030 0.000078626 -0.000005239 -0.000064890 0.000005818 0.000010874 0.000056053 0.000029852 -0.000001946 -0.000003990 0.000013371 -0.000000703 -0.000010505 -0.000005476 -0.000041523 -0.000119387 -0.000025527 -0.000002523 -0.000016295 -0.000004243 -0.000004537 -0.000016665 -0.000058964 -0.000020759 0.000002592 0.000084520 0.000000694 0.000022467 -0.000030747 -0.000007568 -0.000032242 0.000040225 0.000063389 0.000113840 -0.000001860 0.000000669 -0.000015634 -0.000011539 -0.000033107 -0.000032445 -0.000027347 0.000009610 -0.000004812 0.000006203 0.000006078 -0.000012535 -0.000027501 0.000016383 0.000050455 -0.000016634 -0.000019693 -0.000014500 0.000018603 0.000007520 -0.000001886 0.000070986 -0.000003727 -0.000122303 0.000055137 -0.000001262 -0.000072822 -0.000128325 -0.000000799 0.000111447 -0.000057141 -0.000022260 -0.000000170 -0.000010714 0.000000072 -0.000013054 -0.000027068 -0.000024372 -0.000002823 0.000003846 0.000003627 0.000010414 -0.000003788 0.000013496 0.000000170 0.000005346 0.000009252 0.000003554 0.000024783 0.000001709 -0.000003121 -0.000000646 -0.000000408 0.000010785 0.000000229 0.000004339 0.000010633 -0.000002157 -0.000008051 -0.000013227 0.000006664 -0.000001227 -0.000005966 -0.000004564 -0.000000516 -0.000002678 0.000017215 0.000008934 0.000005135 0.000014127 -0.000000658 0.000018647 0.000008427 0.000015822 0.000019000 -0.000002592 -0.000008354 -0.000003053 -0.000000175 -0.000006517 -0.000011330 -0.000011512 -0.000001273 0.000004542 0.000011158 -0.000020002 0.000003479 0.000023765 -0.000009705 0.000002890 0.000017294 0.000000594 0.000000038 -0.000003680 0.000001098 0.000006189 -0.000012792 0.000002763 0.000017800 -0.000017018 -0.000009941 0.000002912 0.000020934 0.000000219 0.000009641 -0.000015731 0.000004749 -0.000002405 0.000026124 -0.000001340 0.000000259 0.000020129 0.000026308 0.000012032 0.000010598 0.000021628 0.000022655 0.000006166 0.000002380 0.000020621 335.2207031999998 AuxInfo=1/0/N:26,17,21,19,16,23,20,24,14,12,22,18,25,8,7,15,13,10,6,11,9,1,4,5,3,2/CRV:8.3,11.3,12.3,13.3,23.1,24.1/rA:55FOOO1O1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s8;s6;s9;s6;s2s9s12;s7;s3s10s14;s8;s6;s11;s16s18;s11;s11;s4s10;s20;s18;s5s23s24;s22;s7;s8;s10;s12;s12;s13;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s23;s23;s2;s24;s3;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000239406 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C21H29FO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 335.2207031999998 0 1 AuxInfo=1/0/N:26,17,21,19,16,23,20,24,14,12,22,18,25,8,7,15,13,10,6,11,9,1,4,5,3,2/CRV:8.3,11.3,12.3,13.3,23.1,24.1/rA:55FOOO1O1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s8;s6;s9;s6;s2s9s12;s7;s3s10s14;s8;s6;s11;s16s18;s11;s11;s4s10;s20;s18;s5s23s24;s22;s7;s8;s10;s12;s12;s13;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s23;s23;s2;s24;s3;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12686.inp" -scrdir="/scratch/" chk=000239406-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 000239406 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 19 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 1 18.9984033 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 1.0078250 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 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000193 0.000053 0.039163 0.008323 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.530165e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2635.2599005342 318 740 318 98 98 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 55 55 55 1.00e+00 60 F C21H29FO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.2207031999998 AuxInfo=1/0/N:26,17,21,19,16,23,20,24,14,12,22,18,25,8,7,15,13,10,6,11,9,1,4,5,3,2/CRV:8.3,11.3,12.3,13.3,23.1,24.1/rA:55FOOO1O1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s8;s6;s9;s6;s2s9s12;s7;s3s10s14;s8;s6;s11;s16s18;s11;s11;s4s10;s20;s18;s5s23s24;s22;s7;s8;s10;s12;s12;s13;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s23;s23;s2;s24;s3;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4388183 0.1222200 0.1141395 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= 23005 NPrTT= 116073 LenC2= 20202 LenP2D= 63346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 7.41D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 301 301 304 306 306 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1216.27261764287 -1216.46006504340 -0.187447400533 -1216.60757538742 -0.147510344011 -1213.77002121791 2.837554169501 -1216.41008684376 -2.640065625843 -1216.72676292284 -0.316676079082 -1216.69306511779 0.033697805049 -1216.80256966170 -0.109504543905 -1216.81754479440 -0.014975132704 -1216.81832586693 -0.000781072531 -1216.81837085886 -0.000044991933 -1216.81837339160 -0.000002532733 -1216.81889568210 -0.000522290507 -1216.81890807022 -0.000012388120 -1216.81890738524 0.000000684980 -1216.81890823310 -0.000000847861 -1216.81890825507 -0.000000021965 -1216.81890825878 -0.000000003713 -1216.81890825910 -0.000000000323 -1216.81890825925 -0.000000000146 -1216.81890825920 0.000000000047 -1216.81890826 21 1.210823512992e+03 -8.111894934679e+03 3.048992612894e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326380 IEndB= 326380 NGot= 939524096 MDV= 939315799 LenX= 939315799 LenY= 939214234 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523224 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= 780000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 3.60D+02 9.40D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 1.33D+02 1.99D+00. 165 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 2.58D-01 3.79D-02. 165 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 1.33D-04 1.12D-03. 90 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 1.08D-08 5.77D-06. 4 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 8.79D-13 6.90D-08. 2 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 2.25D-15 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 6.24D-15 Solved reduced A of dimension 756 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.893 1.664 209.091 -19.726 6.947 197.002 441.265 -2.072 345.865 -82.377 7.729 401.544 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14139.700S Mon Feb 5 01:49:48 2018 -24.24976 -18.77705 -18.76894 -18.76521 -18.73618 -9.99907 -9.99700 -9.97265 -9.97202 -9.96195 -9.94129 -9.93907 -9.93234 -9.92686 -9.92065 -9.91693 -9.91618 -9.91262 -9.91250 -9.90829 -9.90758 -9.90730 -9.90192 -9.90168 -9.89525 -9.89245 -1.06566 -0.96043 -0.94748 -0.93497 -0.92782 -0.80775 -0.79030 -0.74103 -0.72863 -0.71033 -0.70018 -0.68532 -0.67585 -0.66099 -0.64551 -0.63152 -0.60463 -0.58424 -0.57741 -0.55493 -0.54402 -0.53239 -0.50721 -0.49838 -0.48338 -0.46810 -0.46539 -0.46184 -0.44340 -0.43904 -0.43074 -0.42444 -0.42302 -0.41507 -0.41002 -0.40411 -0.40238 -0.39527 -0.39040 -0.38307 -0.38121 -0.37298 -0.36781 -0.36516 -0.36097 -0.35685 -0.35188 -0.34967 -0.34376 -0.33854 -0.33657 -0.33363 -0.33080 -0.32539 -0.32264 -0.31763 -0.31637 -0.31086 -0.30875 -0.30229 -0.29721 -0.29215 -0.28633 -0.28211 -0.27623 -0.27573 -0.26525 -0.23387 -0.22909 -0.22658 -0.20916 -0.18308 -0.08323 -0.07693 -0.00715 0.02112 0.02375 0.03073 0.05796 0.06142 0.06863 0.07597 0.08128 0.08518 0.09372 0.09694 0.10028 0.10328 0.10556 0.10656 0.11573 0.11891 0.12016 0.12333 0.12814 0.12873 0.13084 0.13565 0.13722 0.14277 0.14479 0.14920 0.15681 0.15731 0.16018 0.16827 0.16881 0.17220 0.17526 0.18009 0.18583 0.18842 0.19305 0.19322 0.19878 0.20466 0.20579 0.21434 0.21517 0.22250 0.22733 0.23081 0.23314 0.23887 0.24278 0.24993 0.25415 0.25726 0.26035 0.26972 0.27332 0.28372 0.28974 0.29390 0.30348 0.30660 0.30739 0.32084 0.32592 0.33193 0.34042 0.34187 0.34536 0.35240 0.35513 0.36422 0.36676 0.37185 0.37583 0.38105 0.38310 0.39389 0.40455 0.41248 0.41583 0.42095 0.42415 0.42991 0.43743 0.44640 0.44739 0.45408 0.45632 0.46590 0.46745 0.47253 0.47976 0.49017 0.49911 0.50400 0.50981 0.51854 0.53132 0.53384 0.53961 0.54188 0.55407 0.55550 0.55962 0.57327 0.58914 0.59294 0.59656 0.60936 0.62594 0.62729 0.64810 0.65509 0.67811 0.68012 0.69074 0.70827 0.72718 0.74473 0.76387 0.77734 0.78665 0.79593 0.80172 0.81365 0.82987 0.83792 0.85347 0.86209 0.86550 0.87476 0.87936 0.88889 0.89609 0.91674 0.91857 0.92633 0.94336 0.96351 0.96772 0.97096 0.98897 1.00316 1.00700 1.02012 1.02427 1.02905 1.03805 1.04879 1.05653 1.06770 1.07288 1.08187 1.09375 1.10325 1.11314 1.12001 1.12838 1.13146 1.14881 1.15153 1.16177 1.17055 1.17854 1.18506 1.19588 1.20768 1.21718 1.22345 1.23394 1.24724 1.25752 1.26452 1.27865 1.30954 1.31992 1.33877 1.36049 1.38458 1.39716 1.43899 1.47624 1.50016 1.52537 1.56114 1.60774 1.68790 1.70652 1.76879 1.80638 2.09816 22.36691 22.43940 22.49946 22.54224 22.56747 22.58406 22.59362 22.60561 22.61670 22.61770 22.63741 22.65786 22.66311 22.67382 22.68375 22.69269 22.70880 22.72878 22.74205 22.75795 22.77411 41.50516 41.53249 41.55427 41.57096 53.07281 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 F 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 H -0.235159 -0.433801 -0.450924 -0.221253 -0.234374 0.378145 -0.100653 -0.229773 0.323643 -0.250148 0.179030 -0.625776 -0.286403 -0.596145 -0.160002 -0.457627 -0.862082 0.568778 -0.647773 -0.551106 -0.814954 0.172175 -0.530816 -0.572598 0.182724 -0.801415 0.273008 0.226919 0.276983 0.240616 0.239464 0.257733 0.229847 0.231614 0.256492 0.223286 0.242645 0.273785 0.228925 0.206525 0.222319 0.236140 0.255068 0.220544 0.211743 0.277207 0.229437 0.255450 0.234505 0.359948 0.252092 0.341651 0.254687 0.244596 0.255057 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 F 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 -0.235159 -0.073853 -0.109272 -0.221253 -0.234374 0.378145 0.172356 -0.002854 0.323643 0.026834 0.179030 -0.145696 -0.028670 -0.134685 0.096490 0.008304 -0.152848 0.568778 -0.189314 -0.075494 -0.096566 0.172175 -0.040861 -0.320505 0.182724 -0.047075 0.00000 -1.71586791e+00 3.60946293e-01 1.26950911e+00 2.82893384e+02 1.66407957e+00 2.09091098e+02 -1.97258320e+01 6.94650180e+00 1.97002308e+02 -7.7052 -3.9124 -0.0004 -0.0003 0.0005 6.2762 29.9360 34.7460 54.5753 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.7968 34.5589 54.5399 68.5893 74.0838 100.7410 117.0761 122.9154 142.2026 143.7262 155.4675 169.5862 191.0537 204.3495 214.4327 228.1594 239.6529 247.7137 259.2595 265.6905 270.2843 281.6266 289.1709 306.2115 312.5663 325.6549 335.7387 345.6266 369.3190 390.0178 399.2165 413.0017 433.8251 460.7706 469.3987 480.5700 492.4872 503.6520 514.1130 538.2152 549.6406 581.1914 587.9184 591.5673 640.3263 644.2218 660.2538 682.3996 731.5070 742.5699 760.9583 803.5410 838.6899 844.7571 850.1688 857.1825 869.8116 887.0316 906.1334 914.6666 924.2446 932.9306 946.1721 951.8426 957.5514 974.8635 981.7851 995.8221 1009.1688 1016.5463 1025.2195 1029.8245 1040.0437 1050.9692 1069.6910 1081.6954 1089.6500 1095.1501 1110.5536 1113.3796 1128.4915 1141.9268 1157.5136 1161.2990 1165.5546 1178.8928 1185.8149 1192.7943 1200.4577 1210.2115 1218.8621 1226.0932 1233.7319 1240.6874 1254.6395 1266.9544 1277.7935 1281.4031 1297.2534 1303.5454 1313.7271 1317.1748 1322.5879 1328.3762 1340.4175 1343.4657 1350.7816 1351.4303 1361.0898 1367.5170 1369.6889 1372.3661 1376.8811 1389.6357 1401.0569 1439.5215 1443.7466 1450.7269 1457.4229 1459.1144 1464.9620 1467.5078 1473.4656 1481.5820 1483.5102 1491.7467 1503.1044 1586.7410 1621.5713 1638.4100 2964.6076 2970.2105 2979.5038 2982.9852 2983.9145 2985.6275 2991.1340 2991.5204 2993.9784 2997.2881 3004.3865 3005.0431 3011.7962 3042.3686 3047.9076 3049.2991 3050.2189 3059.9658 3060.2592 3062.2240 3063.9300 3072.5840 3083.5198 3087.5606 3118.6332 3120.1141 3121.3452 3566.9959 3583.6105 6.8163 4.7556 4.8973 4.6065 3.9403 4.9144 3.2069 1.3902 1.1007 2.3524 4.4361 3.2717 4.0643 3.9184 3.5847 3.3043 3.5396 1.5413 1.9281 3.0731 2.0269 1.7768 1.6516 2.7801 2.5417 3.2841 2.9719 3.3407 2.8463 3.0716 3.4302 3.5490 3.5234 2.8077 3.6311 3.0423 3.9267 2.6609 3.4804 3.1759 3.4258 3.0244 3.5539 3.1488 4.2599 3.3675 3.6425 3.4662 3.1190 2.4690 3.3727 2.3055 2.3683 3.0871 2.7580 2.6774 3.2976 1.5147 1.9057 2.8324 1.9222 2.4996 1.9485 2.2999 2.0715 2.0937 2.0335 1.8681 2.1351 2.3198 2.4143 2.1023 2.1413 2.4040 2.3810 2.5475 2.6843 2.6985 1.8716 2.2539 2.0314 1.9343 1.5866 2.3467 1.6735 1.6895 1.3530 1.8219 1.2965 1.6070 1.9434 1.8575 1.5202 1.6454 1.5313 1.4723 2.0138 1.5882 1.5414 1.4326 1.5527 1.3212 1.5243 1.4826 2.2529 1.4048 1.3615 1.3410 1.3135 1.1993 1.2717 1.4217 1.4938 1.2061 1.2055 1.0811 1.0780 1.0624 1.0783 1.0875 1.0795 1.0907 1.0690 1.0550 1.0773 1.0562 1.0578 9.8048 7.1360 8.0059 1.0616 1.0591 1.0377 1.0686 1.0711 1.0603 1.0698 1.0654 1.0608 1.0401 1.0819 1.0600 1.0831 1.0952 1.0930 1.0982 1.0983 1.0941 1.1027 1.0946 1.1002 1.1009 1.0949 1.0969 1.0985 1.0916 1.1005 1.0663 1.0661 0.0036 0.0033 0.0086 0.0128 0.0127 0.0294 0.0259 0.0124 0.0131 0.0286 0.0632 0.0554 0.0874 0.0964 0.0971 0.1013 0.1198 0.0557 0.0764 0.1278 0.0872 0.0830 0.0814 0.1536 0.1463 0.2052 0.1974 0.2351 0.2287 0.2753 0.3221 0.3567 0.3907 0.3512 0.4714 0.4140 0.5611 0.3977 0.5420 0.5420 0.6098 0.6019 0.7237 0.6492 1.0291 0.8234 0.9356 0.9510 0.9834 0.8021 1.1507 0.8771 0.9815 1.2980 1.1745 1.1591 1.4700 0.7022 0.9219 1.3962 0.9674 1.2818 1.0278 1.2277 1.1191 1.1723 1.1549 1.0915 1.2811 1.4124 1.4951 1.3136 1.3647 1.5645 1.6052 1.7562 1.8778 1.9069 1.3600 1.6462 1.5242 1.4861 1.2525 1.8646 1.3395 1.3835 1.1209 1.5272 1.1008 1.3867 1.7010 1.6452 1.3633 1.4923 1.4202 1.3925 1.9373 1.5365 1.5283 1.4343 1.5789 1.3505 1.5710 1.5414 2.3849 1.4939 1.4637 1.4431 1.4337 1.3214 1.4056 1.5776 1.6686 1.3723 1.3942 1.3199 1.3239 1.3174 1.3494 1.3642 1.3650 1.3839 1.3674 1.3644 1.3969 1.3848 1.4081 14.5445 11.0554 12.6622 5.4974 5.5052 5.4277 5.6024 5.6187 5.5689 5.6394 5.6177 5.6027 5.5052 5.7537 5.6397 5.7885 5.9729 5.9825 6.0163 6.0207 6.0359 6.0847 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