Gaussian 09 GINC-KIMIK2032 CBGUSER 000102347 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 284.22349999999983 0 1 AuxInfo=1/0/N:23,17,21,18,15,12,10,13,11,16,20,19,14,8,22,3,5,4,6,9,7,2,1/CRV:15.3,22.1/rA:57OO1CCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s7;s1s6;s4;s6s10;s3;s5;s7;s8s12;s9s13;s6;s7;s8;s14;s9;s2s19s20;s14;s3;s4;s5;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s21;s23;s23;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9266.inp" -scrdir="/scratch/" chk=000102347.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102347 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 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 1 1 1 1 1 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 1.0078250 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 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 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 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 R59 R60 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 9 57 22 4 5 12 24 7 10 25 6 13 26 9 11 17 8 14 18 15 19 27 16 21 11 28 29 30 31 15 32 33 16 34 35 20 23 36 37 38 39 40 41 42 43 44 45 46 22 47 48 22 49 50 51 52 53 54 55 56 1.4256 0.9726 1.2308 1.5642 1.5358 1.5343 1.0942 1.5792 1.5521 1.0998 1.5443 1.5252 1.1007 1.5603 1.5381 1.5574 1.5675 1.5802 1.557 1.5346 1.5323 1.0994 1.5528 1.5339 1.5403 1.0938 1.0951 1.0964 1.0964 1.525 1.0963 1.0976 1.54 1.0948 1.0958 1.5399 1.5396 1.0984 1.0971 1.0961 1.0965 1.0962 1.0963 1.0927 1.0947 1.0951 1.0932 1.0923 1.51 1.0945 1.0967 1.5111 1.0963 1.0949 1.0933 1.0956 1.0967 1.0961 1.0931 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A117 A118 A119 A120 A121 A122 A123 A124 9 4 4 4 5 5 12 3 3 3 7 7 10 3 3 3 6 6 13 5 5 5 9 9 11 4 4 4 8 8 14 7 7 7 15 15 19 1 1 1 6 6 16 4 4 4 11 11 28 6 6 6 10 10 30 3 3 3 15 15 32 5 5 5 16 16 34 7 7 7 20 20 23 8 8 8 12 12 37 9 9 9 13 13 39 6 6 6 41 41 42 7 7 7 44 44 45 8 8 8 22 22 47 14 14 14 22 22 49 9 9 9 51 51 52 2 2 19 14 14 14 54 54 55 1 3 3 3 3 3 3 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 17 17 17 18 18 18 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 57 5 12 24 12 24 24 7 10 25 10 25 25 6 13 26 13 26 26 9 11 17 11 17 17 8 14 18 14 18 18 15 19 27 19 27 27 6 16 21 16 21 21 11 28 29 28 29 29 10 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 20 23 36 23 36 36 12 37 38 37 38 38 13 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 22 47 48 47 48 48 22 49 50 49 50 50 51 52 53 52 53 53 19 20 20 54 55 56 55 56 56 107.6921 108.7067 111.0383 109.9086 111.3265 108.7271 107.0969 112.5362 111.6038 105.175 114.1311 106.7662 105.8538 113.0974 118.5649 106.1522 103.5072 108.8509 106.2434 100.5952 107.8069 113.4327 117.0072 109.3023 108.6622 107.7136 112.5433 109.5689 108.4528 110.9215 107.6624 112.7682 113.311 107.4715 110.3058 106.0255 106.4458 111.8475 109.0409 106.6214 103.1706 115.6552 110.4062 113.0782 110.5844 110.1532 109.1729 107.5781 105.9868 111.8422 110.6843 110.5289 107.4286 109.6573 106.5139 112.2031 110.1218 109.8528 108.7255 109.1121 106.661 104.5668 111.8951 111.4716 111.1624 110.3086 107.4788 112.0086 114.8853 108.2602 108.7463 106.3629 106.0696 111.4048 109.7032 110.7798 108.5858 109.9117 106.3015 106.9784 111.7172 111.5459 109.9748 110.1374 106.5175 110.5261 113.1385 112.4528 106.6135 107.0896 106.6458 111.1911 112.6461 112.839 106.3392 107.2532 106.1531 110.8902 112.2828 109.5866 108.5387 108.0978 107.2936 111.7981 110.4521 111.2718 108.6787 107.869 106.5798 112.9524 111.0403 110.2984 108.673 107.8594 105.7098 121.3885 121.3261 117.0586 110.3142 111.9066 112.4277 106.3451 107.2976 108.2592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 57 57 57 5 5 5 12 12 12 24 24 24 4 4 4 12 12 12 24 24 24 4 4 4 5 5 5 24 24 24 3 3 3 10 10 10 25 25 25 3 3 3 7 7 7 25 25 25 3 3 3 13 13 13 26 26 26 3 3 3 6 6 6 26 26 26 5 5 5 11 11 11 17 17 17 5 5 5 9 9 9 17 17 17 5 5 5 9 9 9 11 11 11 4 4 4 14 14 14 18 18 18 4 4 4 8 8 8 18 18 18 4 4 4 8 8 8 14 14 14 7 7 7 19 19 19 27 27 27 7 7 7 15 15 15 27 27 27 1 1 1 6 6 6 21 21 21 1 1 1 6 6 6 16 16 16 4 4 4 28 28 28 29 29 29 3 3 3 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 7 7 7 23 23 23 36 36 36 7 7 7 20 20 20 36 36 36 8 8 47 47 48 48 14 14 49 49 50 50 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 22 22 22 6 16 21 7 10 25 7 10 25 7 10 25 6 13 26 6 13 26 6 13 26 15 32 33 15 32 33 15 32 33 8 14 18 8 14 18 8 14 18 11 28 29 11 28 29 11 28 29 9 11 17 9 11 17 9 11 17 16 34 35 16 34 35 16 34 35 1 16 21 1 16 21 1 16 21 10 30 31 10 30 31 10 30 31 41 42 43 41 42 43 41 42 43 15 19 27 15 19 27 15 19 27 20 23 36 20 23 36 20 23 36 44 45 46 44 45 46 44 45 46 12 37 38 12 37 38 12 37 38 22 47 48 22 47 48 22 47 48 13 39 40 13 39 40 13 39 40 51 52 53 51 52 53 51 52 53 6 30 31 6 30 31 6 30 31 8 37 38 8 37 38 8 37 38 9 39 40 9 39 40 9 39 40 22 49 50 22 49 50 22 49 50 54 55 56 54 55 56 54 55 56 2 20 2 20 2 20 2 19 2 19 2 19 -62.349 -175.8062 64.9867 177.5339 -52.6451 61.6757 54.7392 -175.4398 -61.1189 -63.575 66.246 -179.4331 59.5185 -179.062 -59.7707 -177.8607 -56.4413 62.8501 -60.1119 61.3076 -179.4011 -54.0897 -175.3431 67.4679 -175.3587 63.3878 -53.8012 65.9113 -55.3422 -172.5311 -54.4133 -173.9085 66.3424 177.0743 57.5791 -62.17 60.4848 -59.0104 -178.7595 51.2213 -71.5549 171.6231 -179.7953 57.4285 -59.3935 -62.6785 174.5453 57.7233 175.626 -61.3283 59.037 46.0534 169.0991 -70.5356 -66.652 56.3938 176.7591 -160.5584 79.0147 -41.378 -34.3909 -154.8178 84.7895 80.1976 -40.2293 -160.622 -156.539 -39.4866 81.154 87.0674 -155.8802 -35.2396 -36.9233 80.1291 -159.2303 56.4891 -63.263 178.974 168.8518 49.0997 -68.6633 -66.833 173.4149 55.6519 -177.2758 -57.8038 63.104 71.3701 -169.1579 -48.2502 -57.3961 62.0758 -177.0164 55.7288 -178.0674 -60.7572 177.7919 -56.0043 61.3059 -64.1743 62.0295 179.3397 174.1842 49.4608 -68.8575 55.1195 -69.6039 172.0778 -64.9676 170.3091 51.9907 67.8923 -172.8538 -52.6682 -173.3179 -54.064 66.1215 -54.8049 64.449 -175.3655 -57.306 -177.5714 65.3776 174.8942 54.6289 -62.4221 60.0372 -60.2282 -177.2792 52.3944 -69.2186 171.6511 179.895 58.2819 -60.8483 -65.5138 172.8732 53.7429 138.2112 17.8087 -101.2878 19.1938 -101.2087 139.6948 -104.9644 134.6332 15.5367 178.3504 -59.276 57.5703 -56.6046 65.769 -177.3847 60.0352 -177.5912 -60.7449 -53.6583 67.9882 -176.6392 69.8989 -168.4546 -53.0821 -175.5172 -53.8707 61.5019 55.4371 176.3586 -67.7435 177.4893 -61.5892 54.3087 -66.5436 54.3779 170.2758 9.1007 130.6094 -112.2946 130.0149 -108.4764 8.6196 -110.862 10.6467 127.7426 -51.7977 -172.9474 68.8883 76.262 -44.8877 -163.052 -169.8908 68.9595 -49.2048 179.891 -61.9247 60.1691 53.4729 171.6572 -66.249 -60.5664 57.6179 179.7117 136.3934 -49.0092 -99.8228 74.7746 16.246 -169.1565 -136.0694 49.3295 -13.8976 171.5014 101.283 -73.3181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 342 342 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 57 57 57 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= 105696 LenC2= 19163 LenP2D= 60607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.75D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00189 0.00244 0.00268 0.00311 0.00325 0.00449 0.00487 0.00512 0.00583 0.00598 0.00995 0.01027 0.01362 0.01409 0.01655 0.01823 0.02092 0.02374 0.02612 0.02919 0.03403 0.03492 0.03598 0.03831 0.03850 0.03885 0.04112 0.04203 0.04224 0.04452 0.04586 0.04605 0.04657 0.04732 0.04775 0.04831 0.04850 0.04931 0.05055 0.05093 0.05170 0.05197 0.05221 0.05225 0.05261 0.05310 0.05340 0.05409 0.05456 0.05485 0.05540 0.05570 0.05640 0.05679 0.05764 0.05847 0.05934 0.06481 0.06697 0.07065 0.07198 0.07310 0.07402 0.07704 0.07832 0.08050 0.08083 0.08263 0.08291 0.08454 0.08968 0.09258 0.09313 0.09955 0.10025 0.10868 0.11204 0.11849 0.12168 0.12838 0.13500 0.13769 0.14460 0.15565 0.15782 0.15863 0.15970 0.15998 0.16000 0.16000 0.16000 0.16002 0.16010 0.16032 0.16061 0.16176 0.16393 0.16630 0.16955 0.18189 0.18357 0.18961 0.20685 0.21037 0.21496 0.21856 0.24284 0.24973 0.25002 0.25863 0.26285 0.26650 0.27013 0.27039 0.27452 0.27783 0.28098 0.28153 0.28233 0.28470 0.28665 0.28750 0.28882 0.29123 0.29241 0.29621 0.30523 0.31143 0.33530 0.33769 0.33837 0.33868 0.33968 0.33984 0.34016 0.34053 0.34066 0.34080 0.34089 0.34095 0.34099 0.34101 0.34112 0.34133 0.34143 0.34168 0.34215 0.34229 0.34238 0.34263 0.34291 0.34301 0.34338 0.34404 0.34417 0.34437 0.34498 0.34533 0.34634 0.34801 0.36088 0.38116 0.52780 0.88653 RFO step: Lambda=-8.18605577D-08. 1 2 0.00090348 0.00000084 0.00000069 0.00000021 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 R59 R60 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 A117 A118 A119 A120 A121 A122 A123 A124 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 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 2.80748 1.87455 2.38346 2.96312 2.91584 2.92471 2.09718 2.98528 2.94149 2.10551 2.95177 2.92965 2.10655 2.99385 2.92603 2.93763 2.97103 2.98857 2.94288 2.92182 2.93775 2.10108 2.95932 2.91877 2.93697 2.09089 2.09198 2.09521 2.09802 2.91546 2.09226 2.10065 2.95553 2.08681 2.09150 2.95516 2.92889 2.09587 2.09483 2.09560 2.08518 2.08747 2.08657 2.08402 2.08402 2.08923 2.08659 2.08412 2.88253 2.09840 2.08799 2.88235 2.08714 2.09484 2.08792 2.09231 2.08706 2.08936 2.08612 2.08887 1.89339 1.89796 1.93562 1.91267 1.94467 1.89241 1.87987 1.97002 1.94761 1.82834 1.98389 1.85688 1.86425 1.98461 2.07633 1.84748 1.81216 1.86084 1.87027 1.75820 1.88338 1.96162 2.04997 1.88857 1.91849 1.87303 1.94093 1.92055 1.89476 1.94564 1.88933 1.96279 1.97551 1.85790 1.93955 1.85394 1.86514 1.97490 1.84956 1.87984 1.80443 1.99763 1.95242 1.97251 1.91834 1.91469 1.91080 1.89002 1.85349 1.94156 1.91568 1.93989 1.89056 1.90649 1.86754 1.95773 1.91687 1.89972 1.92170 1.90408 1.86103 1.81816 1.96123 1.92640 1.95459 1.93778 1.86709 1.93700 2.01180 1.87222 1.90505 1.85598 1.87408 1.93696 1.90701 1.91989 1.91887 1.92251 1.85689 1.87400 1.88985 1.92592 1.95769 1.94736 1.86873 1.92320 1.95409 1.95309 1.88305 1.86006 1.88652 1.93183 1.96227 1.95729 1.86835 1.87413 1.86502 1.96111 1.90890 1.93159 1.89022 1.89911 1.87026 1.95753 1.93235 1.91047 1.89906 1.88571 1.87638 1.95853 1.95277 1.90045 1.88054 1.88553 1.88346 2.13619 2.13785 2.00908 1.91428 1.95820 1.96101 1.87461 1.86634 1.88513 -1.27677 3.04118 0.94905 3.10147 -0.92222 1.08856 0.95730 -3.06638 -1.05560 -1.11587 1.14362 -3.12878 1.01859 -3.12163 -1.01832 -3.12589 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-0.00155 -0.00109 -0.00200 -0.00154 -0.00156 -0.00110 0.00130 0.00084 0.00126 0.00081 0.00139 0.00094 2.80707 1.87458 2.38353 2.96314 2.91583 2.92475 2.09720 2.98528 2.94145 2.10555 2.95167 2.92973 2.10654 2.99413 2.92591 2.93763 2.97105 2.98856 2.94277 2.92184 2.93788 2.10109 2.95937 2.91891 2.93697 2.09092 2.09197 2.09521 2.09801 2.91544 2.09224 2.10068 2.95555 2.08679 2.09150 2.95522 2.92892 2.09589 2.09482 2.09560 2.08519 2.08744 2.08655 2.08404 2.08404 2.08924 2.08659 2.08411 2.88243 2.09841 2.08796 2.88231 2.08713 2.09486 2.08790 2.09228 2.08705 2.08935 2.08609 2.08888 1.89351 1.89783 1.93560 1.91269 1.94463 1.89237 1.88010 1.96997 1.94758 1.82836 1.98393 1.85685 1.86430 1.98440 2.07632 1.84733 1.81258 1.86081 1.87024 1.75837 1.88326 1.96166 2.05008 1.88852 1.91836 1.87298 1.94082 1.92053 1.89482 1.94581 1.88928 1.96291 1.97537 1.85790 1.93955 1.85390 1.86520 1.97500 1.84957 1.87992 1.80431 1.99752 1.95246 1.97252 1.91830 1.91472 1.91069 1.89012 1.85351 1.94134 1.91567 1.93992 1.89072 1.90644 1.86765 1.95781 1.91689 1.89956 1.92174 1.90407 1.86104 1.81842 1.96104 1.92638 1.95464 1.93772 1.86705 1.93693 2.01182 1.87214 1.90504 1.85603 1.87417 1.93693 1.90697 1.91991 1.91891 1.92252 1.85690 1.87409 1.88944 1.92605 1.95750 1.94768 1.86878 1.92309 1.95407 1.95312 1.88323 1.86003 1.88648 1.93175 1.96231 1.95731 1.86833 1.87413 1.86507 1.96076 1.90861 1.93165 1.89042 1.89933 1.87044 1.95736 1.93233 1.91047 1.89919 1.88573 1.87643 1.95840 1.95275 1.90039 1.88060 1.88555 1.88359 2.13627 2.13790 2.00894 1.91423 1.95825 1.96093 1.87470 1.86632 1.88515 -1.27840 3.03963 0.94742 3.10142 -0.92228 1.08856 0.95742 -3.06628 -1.05544 -1.11604 1.14345 -3.12890 1.01898 -3.12083 -1.01768 -3.12565 -0.98227 1.12087 -1.05951 1.08386 -3.09618 -0.92988 -3.07304 1.17878 -3.04656 1.09346 -0.93790 1.16314 -0.98002 -3.01138 -0.97132 -3.04120 1.14877 3.07115 1.00127 -1.09194 1.02439 -1.04549 -3.13870 0.92156 -1.21863 3.03273 -3.10948 1.03351 -0.99832 -1.06706 3.07594 1.04410 3.07357 -1.05096 1.06697 0.79131 2.94996 -1.21529 -1.18084 0.97782 3.09575 -2.81963 1.34396 -0.73834 -0.59325 -2.71284 1.48804 1.37208 -0.74751 -2.82981 -2.66889 -0.67632 1.45156 1.57532 -2.71530 -0.58742 -0.60808 1.38450 -2.77081 0.98053 -1.11163 3.10895 2.95059 0.85843 -1.20418 -1.16411 3.02693 0.96431 -3.11674 -1.02080 1.10028 1.24039 -2.94685 -0.82577 -1.01900 1.07694 -3.08516 0.99887 -3.06830 -1.02450 3.09823 -0.96894 1.07486 -1.10529 1.11073 -3.12866 3.04936 0.87266 -1.21327 0.99265 -1.18404 3.01321 -1.12217 2.98432 0.89839 1.25614 -2.93859 -0.83633 -2.95101 -0.86255 1.23971 -0.86805 1.22041 -2.96052 -1.01453 -3.13333 1.11750 3.03364 0.91483 -1.11752 1.01125 -1.10756 -3.13991 0.89091 -1.20862 3.01792 3.11919 1.01966 -1.03699 -1.14859 3.03507 0.97842 2.40673 0.28984 -1.75011 0.32549 -1.79141 2.45183 -1.83233 2.33396 0.29401 3.08634 -1.08052 0.99994 -0.98414 1.13218 -3.07054 1.06058 -3.10629 -1.02583 -0.95867 1.14823 -3.10641 1.18576 -2.99053 -0.96198 -3.08373 -0.97684 1.05172 0.96097 3.07275 -1.16954 3.10138 -1.07003 0.97087 -1.14508 0.96669 3.00759 0.15902 2.23260 -1.95376 2.28286 -1.92674 0.17008 -1.91455 0.15904 2.25586 -0.95873 -3.08366 1.13397 1.27712 -0.84781 -2.91336 -2.98924 1.16901 -0.89654 3.13227 -1.06897 1.05913 0.93905 3.02100 -1.13409 -1.06610 1.01584 -3.13924 2.29143 -0.83794 -1.88174 1.27208 0.14613 -2.98324 -2.24850 0.88085 -0.10472 3.02464 1.92762 -1.22621 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000009 0.006163 0.000903 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.360710e-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 R59 R60 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 9 57 22 4 5 12 24 7 10 25 6 13 26 9 11 17 8 14 18 15 19 27 16 21 11 28 29 30 31 15 32 33 16 34 35 20 23 36 37 38 39 40 41 42 43 44 45 46 22 47 48 22 49 50 51 52 53 54 55 56 1.4857 0.992 1.2613 1.568 1.543 1.5477 1.1098 1.5797 1.5566 1.1142 1.562 1.5503 1.1147 1.5843 1.5484 1.5545 1.5722 1.5815 1.5573 1.5462 1.5546 1.1118 1.566 1.5445 1.5542 1.1065 1.107 1.1087 1.1102 1.5428 1.1072 1.1116 1.564 1.1043 1.1068 1.5638 1.5499 1.1091 1.1085 1.1089 1.1034 1.1046 1.1042 1.1028 1.1028 1.1056 1.1042 1.1029 1.5254 1.1104 1.1049 1.5253 1.1045 1.1085 1.1049 1.1072 1.1044 1.1056 1.1039 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A117 A118 A119 A120 A121 A122 A123 A124 9 4 4 4 5 5 12 3 3 3 7 7 10 3 3 3 6 6 13 5 5 5 9 9 11 4 4 4 8 8 14 7 7 7 15 15 19 1 1 1 6 6 16 4 4 4 11 11 28 6 6 6 10 10 30 3 3 3 15 15 32 5 5 5 16 16 34 7 7 7 20 20 23 8 8 8 12 12 37 9 9 9 13 13 39 6 6 6 41 41 42 7 7 7 44 44 45 8 8 8 22 22 47 14 14 14 22 22 49 9 9 9 51 51 52 2 2 19 14 14 14 54 54 55 1 3 3 3 3 3 3 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 17 17 17 18 18 18 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 57 5 12 24 12 24 24 7 10 25 10 25 25 6 13 26 13 26 26 9 11 17 11 17 17 8 14 18 14 18 18 15 19 27 19 27 27 6 16 21 16 21 21 11 28 29 28 29 29 10 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 20 23 36 23 36 36 12 37 38 37 38 38 13 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 22 47 48 47 48 48 22 49 50 49 50 50 51 52 53 52 53 53 19 20 20 54 55 56 55 56 56 108.4831 108.7453 110.903 109.5877 111.4215 108.4273 107.7088 112.8736 111.5901 104.7563 113.6688 106.3915 106.8134 113.7095 118.9647 105.8527 103.8289 106.6183 107.1585 100.7375 107.9095 112.3925 117.4548 108.2069 109.9211 107.3164 111.2072 110.0396 108.5615 111.477 108.2507 112.4595 113.1881 106.4499 111.1282 106.223 106.8646 113.1532 105.9719 107.7068 103.3861 114.4557 111.8656 113.0163 109.9129 109.7038 109.4809 108.2904 106.1969 111.2435 109.7604 111.1475 108.3209 109.2338 107.0022 112.1699 109.8283 108.8458 110.1053 109.0958 106.6292 104.1727 112.37 110.3747 111.9898 111.0264 106.9762 110.9817 115.2674 107.2702 109.1513 106.34 107.3769 110.9798 109.2637 110.0015 109.9432 110.1519 106.3918 107.3725 108.2802 110.347 112.1677 111.5754 107.0705 110.1911 111.9613 111.9036 107.8907 106.5734 108.0896 110.6857 112.4299 112.1443 107.0484 107.3799 106.858 112.3633 109.3719 110.6717 108.3014 108.8109 107.158 112.158 110.7157 109.4618 108.8079 108.0433 107.5089 112.2153 111.8857 108.8875 107.7472 108.0327 107.9143 122.3948 122.4899 115.1117 109.6801 112.1966 112.3576 107.4074 106.9333 108.0101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 57 57 57 5 5 5 12 12 12 24 24 24 4 4 4 12 12 12 24 24 24 4 4 4 5 5 5 24 24 24 3 3 3 10 10 10 25 25 25 3 3 3 7 7 7 25 25 25 3 3 3 13 13 13 26 26 26 3 3 3 6 6 6 26 26 26 5 5 5 11 11 11 17 17 17 5 5 5 9 9 9 17 17 17 5 5 5 9 9 9 11 11 11 4 4 4 14 14 14 18 18 18 4 4 4 8 8 8 18 18 18 4 4 4 8 8 8 14 14 14 7 7 7 19 19 19 27 27 27 7 7 7 15 15 15 27 27 27 1 1 1 6 6 6 21 21 21 1 1 1 6 6 6 16 16 16 4 4 4 28 28 28 29 29 29 3 3 3 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 7 7 7 23 23 23 36 36 36 7 7 7 20 20 20 36 36 36 8 8 47 47 48 48 14 14 49 49 50 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 22 22 6 16 21 7 10 25 7 10 25 7 10 25 6 13 26 6 13 26 6 13 26 15 32 33 15 32 33 15 32 33 8 14 18 8 14 18 8 14 18 11 28 29 11 28 29 11 28 29 9 11 17 9 11 17 9 11 17 16 34 35 16 34 35 16 34 35 1 16 21 1 16 21 1 16 21 10 30 31 10 30 31 10 30 31 41 42 43 41 42 43 41 42 43 15 19 27 15 19 27 15 19 27 20 23 36 20 23 36 20 23 36 44 45 46 44 45 46 44 45 46 12 37 38 12 37 38 12 37 38 22 47 48 22 47 48 22 47 48 13 39 40 13 39 40 13 39 40 51 52 53 51 52 53 51 52 53 6 30 31 6 30 31 6 30 31 8 37 38 8 37 38 8 37 38 9 39 40 9 39 40 9 39 40 22 49 50 22 49 50 22 49 50 54 55 56 54 55 56 54 55 56 2 20 2 20 2 20 2 19 2 19 2 -73.1533 174.2465 54.3767 177.7013 -52.8391 62.3701 54.8495 -175.6908 -60.4817 -63.9348 65.5248 -179.266 58.3607 -178.8562 -58.3456 -179.1003 -56.3172 64.1935 -60.7325 62.0506 -177.4387 -53.2771 -176.0636 67.5439 -174.567 62.6465 -53.746 66.635 -56.1515 -172.544 -55.6477 -174.2438 65.8154 175.9657 57.3696 -62.5711 58.6989 -59.8972 -179.838 52.802 -69.8316 173.754 -178.1569 59.2095 -57.2049 -61.1354 176.231 59.8166 176.1511 -60.1764 61.1849 45.3975 169.0701 -69.5686 -67.5902 56.0824 177.4436 -161.6517 76.9116 -42.4065 -34.0944 -155.5311 85.1508 78.5031 -42.9336 -162.2517 -152.9084 -38.7416 83.1825 90.268 -155.5651 -33.6411 -34.8387 79.3282 -158.7478 56.1515 -63.717 178.1122 169.0163 49.1477 -69.023 -66.7332 173.3982 55.2275 -178.4787 -58.398 63.1341 71.1781 -168.7412 -47.2091 -58.2746 61.806 -176.6618 57.2314 -175.7987 -58.6981 177.5229 -55.5073 61.5933 -63.3253 63.6445 -179.2549 174.7289 50.0104 -69.5004 56.8839 -67.8346 172.6546 -64.2746 171.0069 51.4961 72.055 -168.2824 -47.8378 -168.9991 -49.3365 71.1081 -49.6626 70.0 -169.5553 -58.1382 -179.5366 64.0183 173.7993 52.4009 -64.0443 57.9278 -63.4706 -179.9158 51.0063 -69.2977 172.8695 178.6745 58.3704 -59.4624 -65.8506 173.8454 56.0126 137.8186 16.5057 -100.381 18.5756 -102.7373 140.3761 -105.0689 133.6182 16.7316 176.8401 -61.9021 57.293 -56.3882 64.8696 -175.9353 60.7767 -177.9655 -58.7704 -54.9176 65.8013 -177.9825 67.9564 -171.3246 -55.1085 -176.6683 -55.9494 60.2668 55.0698 176.0685 -66.9991 177.6996 -61.3016 55.6308 -65.6068 55.392 172.3244 9.2238 128.0631 -111.8062 130.9127 -110.2479 9.8827 -109.5776 9.2617 129.3924 -54.9247 -176.672 64.9831 73.1815 -48.5658 -166.9107 -171.2699 66.9828 -51.3621 179.4569 -61.2625 60.6684 53.7902 173.0708 -64.9983 -61.0912 58.1895 -179.8796 131.3776 -47.9482 -107.7011 72.9731 8.4617 -170.8641 -128.9043 50.4208 -6.0723 173.2528 110.3644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 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-0.01608 0.00024 -0.01574 0.01892 -0.01243 0.07386 0.62241 0.00140 -0.00198 0.00150 -0.00058 -0.00189 -0.00557 -0.00241 -0.00517 0.00439 -0.00040 0.00469 -0.00855 0.00329 -0.00027 0.00206 0.00342 -0.00472 -0.00377 -0.00093 -0.00078 0.00490 0.00028 -0.03181 0.00014 -0.00002 0.00011 0.00029 0.00026 0.00012 0.00002 -0.00063 -0.00003 0.00005 0.00003 0.00027 -0.00074 0.00057 0.00036 0.00014 0.00019 0.00014 0.00007 0.00014 -0.00014 0.00115 -0.00067 0.00003 0.01420 -0.00774 -0.00883 -0.00953 0.01166 0.00330 -0.01439 -0.01366 0.00968 0.00236 -0.00062 -0.01819 -0.00934 0.03143 -0.00692 -0.01270 0.02083 -0.04278 -0.06621 0.01513 -0.06722 -0.02079 -0.05431 0.01007 -0.01184 -0.02246 0.02249 -0.00297 0.00429 -0.00959 0.02447 -0.02965 -0.04537 -0.02100 -0.00898 -0.00883 0.00340 -0.00922 0.03279 0.01973 0.00036 0.00042 -0.00364 0.00588 0.00350 0.01499 -0.05511 0.01572 0.02810 -0.03502 0.02013 -0.03851 -0.01574 0.00545 0.01017 -0.00243 -0.01096 0.01212 0.02212 -0.08249 -0.05874 0.05170 -0.02644 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0.60538 0.08865 -0.23319 0.35983 -0.12916 0.24627 -0.04109 -0.16505 0.95486 -0.29973 0.58562 1.04408 -0.05880 -0.33642 -0.11601 0.19787 -0.87268 -0.07694 -0.29867 0.49343 -0.49996 0.65773 0.37981 0.44678 -0.07921 -0.24159 0.00612 -0.05683 -0.04080 0.18000 0.31892 0.12849 0.45828 -0.08135 -0.03462 0.14695 0.29763 0.05463 -0.11607 -0.00209 0.07611 -0.07229 0.11781 -0.13201 0.10847 0.00484 0.22723 -0.14329 -0.14675 0.09691 -0.06674 0.34239 0.19359 0.03336 0.10581 0.02376 0.18351 -0.18620 0.01468 0.12491 -0.04751 0.06558 -0.07116 -0.09385 -0.03835 0.21217 -0.07291 0.11169 -0.20813 -0.62039 -0.01514 -0.00679 0.01397 0.00722 -0.01931 0.01976 -0.03912 0.03444 0.00318 0.00121 0.00228 -0.02843 0.01244 -0.01595 -0.01220 -0.01371 -0.00859 0.01555 0.03198 0.02159 -0.01095 0.00114 0.02976 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 C 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 H 1S 2S 25 H 1S 2S 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 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1.9541 -0.8472 -0.7357 2.2533 -187.0785 -134.6684 -140.8173 -1.2065 12.6618 0.3893 -32.8904 19.5197 13.3707 -1.2065 12.6618 0.3893 104.3996 -6.1266 2.7206 2.9358 -15.4330 -33.4378 -4.2471 4.9168 -1.5831 1.8296 -10881.4151 -1664.6006 -968.1195 19.1082 413.7563 -51.3733 17.7998 -17.7064 17.1576 -1571.2386 -1602.6335 -434.4426 6.2099 -33.2863 1.0671 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:23,17,21,18,15,12,10,13,11,16,20,19,14,8,22,3,5,4,6,9,7,2,1/CRV:15.3,22.1/rA:57OO1CCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s7;s1s6;s4;s6s10;s3;s5;s7;s8s12;s9s13;s6;s7;s8;s14;s9;s2s19s20;s14;s3;s4;s5;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s21;s23;s23;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6279077 0.1403212 0.1304850 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 287 287 287 287 288 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 105696 LenC2= 19120 LenP2D= 60371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 7.33D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 283 284 284 286 287 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -969.155597406830 -969.378755177384 -0.223157770554 -969.681580925533 -0.302825748149 -969.625435769128 0.056145156405 -969.754360501307 -0.128924732179 -969.758256589830 -0.003896088524 -969.758362093584 -0.000105503754 -969.758385303114 -0.000023209530 -969.759135324628 -0.000750021513 -969.759145255748 -0.000009931121 -969.759142573056 0.000002682692 -969.759145735392 -0.000003162337 -969.759145837513 -0.000000102121 -969.759145839529 -0.000000002016 -969.759145839647 -0.000000000118 -969.759145839624 0.000000000024 -969.759145840 16 9.657570907859e+02 -6.652807540697e+03 2.518537382543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288652 IEndB= 288652 NGot= 939524096 MDV= 939341187 LenX= 939341187 LenY= 939251942 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. 7.68795694e-01 -3.33325527e-01 -2.89464635e-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 56 57 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 1 1 1 1 1 0.027795613 0.003386566 -0.018713332 -0.040052367 0.001761138 0.025441629 -0.000651587 -0.002747804 0.007594557 -0.002279717 -0.000869129 -0.005942187 -0.008943350 0.001965930 -0.009243130 -0.009117847 -0.004753564 0.000572782 0.000098569 -0.000689615 -0.004646905 0.004888895 0.002407986 -0.007714979 -0.005865946 0.010538996 0.011644203 -0.000704458 0.002874567 -0.000538364 0.000242235 0.001630690 0.001402238 0.000780171 0.000574566 -0.002804206 -0.001024212 0.008906685 0.000893235 0.008131067 -0.001684238 0.001752299 0.001139751 -0.000920509 0.002666954 0.005616213 0.005207935 -0.000415838 0.001187193 0.002705853 0.004255692 -0.000656281 -0.000265228 0.004092715 0.001634895 -0.003389471 0.009214654 0.003062768 0.000735197 0.003611102 -0.002528729 -0.002315266 0.003391230 0.014816601 -0.000160269 -0.024076453 0.001889733 -0.000313393 -0.000780093 0.000998736 0.000252711 -0.009402499 -0.000899813 0.000784427 0.009179933 -0.000978260 -0.005508925 0.006904269 0.001640204 -0.002638279 0.007522422 -0.001027549 0.000753973 -0.007979806 -0.005649886 -0.005681533 0.002318469 0.001633533 0.000268420 0.008266869 0.002803105 -0.008188379 -0.004050046 0.005640310 0.005135201 -0.001009754 0.000978605 -0.001485917 0.008505205 -0.001867448 0.005912381 0.002656458 -0.002640068 0.003295950 -0.005776299 0.004572099 -0.004000310 -0.005374561 -0.005367510 0.005207664 0.002876521 -0.001185537 0.000767345 -0.008053663 0.005152474 -0.004101249 -0.003634897 0.004054320 -0.001304367 0.004686580 0.003679895 -0.004044053 -0.001003831 -0.007492280 0.000261173 -0.000311181 0.004790727 0.003786371 -0.000336938 0.002419709 -0.006127459 -0.001639612 -0.007255000 0.001372795 -0.001312901 0.005046126 0.005000918 -0.001316791 0.001346051 0.001789801 -0.008997855 -0.003403902 0.004563427 0.001634966 -0.003426382 -0.003438831 0.002178674 0.000413610 0.001135154 -0.008865390 -0.005262375 0.001850550 0.004985357 -0.003649085 -0.007844321 0.000958713 0.004845854 0.004259042 -0.000743002 -0.004789895 -0.004166693 0.000530025 0.007142200 -0.000575094 0.002151465 -0.002145016 0.005326033 0.005248196 0.000423241 -0.017205551 -0.002452900 0.040052367 0.006703642 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -969.772016834873 -969.772037448624 -0.000020613752 -969.772036512524 0.000000936100 -969.772037854758 -0.000001342234 -969.772037866937 -0.000000012179 -969.772037881093 -0.000000014156 -969.772037881543 -0.000000000450 -969.772037881543 0.000000000000 -969.772037882 8 9.645898748727e+02 -6.617002804591e+03 2.501381071933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288652 IEndB= 288652 NGot= 939524096 MDV= 939341187 LenX= 939341187 LenY= 939251942 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.750635 -18.748034 -9.981585 -9.952417 -9.916772 -9.912095 -9.906972 -9.904193 -9.900611 -9.899704 -9.899345 -9.896787 -9.894366 -9.893159 -9.892839 -9.892109 -9.890862 -9.887920 -9.887299 -9.886631 -9.886517 -9.885085 -9.874631 -0.941938 -0.918728 -0.789040 -0.769946 -0.728671 -0.718064 -0.694761 -0.681462 -0.664601 -0.654544 -0.643794 -0.629857 -0.611927 -0.594929 -0.576627 -0.559209 -0.545956 -0.529309 -0.514950 -0.494133 -0.483752 -0.471954 -0.455811 -0.438448 -0.427386 -0.424365 -0.415805 -0.413819 -0.405058 -0.398543 -0.394416 -0.389458 -0.380929 -0.378247 -0.370291 -0.362428 -0.360254 -0.356599 -0.351841 -0.346906 -0.340803 -0.336867 -0.330390 -0.328666 -0.325146 -0.321064 -0.312983 -0.308697 -0.306725 -0.303626 -0.301502 -0.298888 -0.297548 -0.292511 -0.284837 -0.282617 -0.273234 -0.267758 -0.264607 -0.261799 -0.256615 -0.244835 -0.237014 -0.208309 -0.188906 -0.059360 0.037494 0.059487 0.062814 0.074235 0.077899 0.085866 0.087390 0.093177 0.093739 0.097367 0.105170 0.108549 0.113583 0.115631 0.117124 0.122108 0.124183 0.125977 0.130228 0.134628 0.139211 0.142908 0.144485 0.146320 0.149578 0.151737 0.154634 0.160467 0.165241 0.166838 0.168977 0.173297 0.175939 0.181351 0.183342 0.186250 0.191454 0.193086 0.201138 0.204056 0.206387 0.213927 0.214356 0.218241 0.223297 0.228893 0.233537 0.234989 0.238384 0.242354 0.246699 0.251751 0.257841 0.262134 0.262398 0.268078 0.277199 0.285424 0.287777 0.298482 0.301617 0.306600 0.313269 0.321127 0.321554 0.329187 0.333650 0.338953 0.351604 0.355868 0.363096 0.364306 0.368836 0.374908 0.377444 0.386827 0.391398 0.397823 0.398333 0.407000 0.412984 0.420911 0.428970 0.435892 0.441466 0.445788 0.446828 0.456737 0.464645 0.470586 0.479138 0.483658 0.485575 0.495835 0.499398 0.504402 0.516017 0.518658 0.529411 0.537005 0.545976 0.550366 0.566968 0.575490 0.580982 0.584139 0.594035 0.604690 0.611200 0.617846 0.626217 0.644247 0.650573 0.674493 0.682892 0.692527 0.723775 0.744015 0.778337 0.790084 0.814105 0.832291 0.839713 0.849034 0.857147 0.867450 0.871771 0.888154 0.904258 0.918397 0.922587 0.928922 0.946594 0.959038 0.968096 0.971126 0.981775 0.992064 1.001234 1.002877 1.014859 1.024921 1.032906 1.051208 1.064396 1.076499 1.077507 1.091037 1.102725 1.109617 1.112476 1.124102 1.125431 1.129024 1.138945 1.151283 1.161853 1.165478 1.182864 1.185519 1.191762 1.204496 1.209127 1.221109 1.231263 1.240430 1.258817 1.271476 1.280862 1.285328 1.303308 1.325167 1.348431 1.359003 1.365661 1.393950 1.417511 1.450833 1.467219 1.497781 1.526359 1.566408 1.647453 1.685343 1.692707 1.805844 22.412639 22.489957 22.542773 22.587906 22.596554 22.614882 22.623133 22.640938 22.648566 22.658542 22.668010 22.672367 22.679450 22.696801 22.707562 22.712925 22.715247 22.741791 22.760602 22.780487 22.785142 41.547668 41.577220 29.117523 29.117036 15.956445 15.960875 15.959454 15.958638 15.957720 15.958056 15.957555 15.954845 15.954714 15.956752 15.956268 15.956818 15.956836 15.956593 15.956820 15.957362 15.955385 15.955323 15.956293 15.956667 15.955725 2.638108 2.488593 1.279191 1.348312 1.381538 1.350563 1.398541 1.472765 1.441131 1.455573 1.382241 1.411184 1.400184 1.416864 1.416595 1.370334 1.307957 1.425718 1.367929 1.352174 1.249111 1.432178 1.252408 1.207653 0.956262 1.111143 1.068754 1.084215 1.154977 1.114692 1.055276 1.108208 1.252961 1.167311 1.350710 1.220681 1.087512 1.327248 1.103097 1.151303 1.224299 1.140741 1.198981 1.216803 1.215376 1.273165 1.267114 1.260195 1.368424 1.391865 1.267690 1.365525 1.610819 1.344090 1.341973 1.373948 1.277913 1.368161 1.312385 1.262797 1.678770 1.660595 1.522347 2.167531 2.292531 2.045860 1.355512 1.111260 1.054238 1.166876 1.197571 1.214263 1.083343 1.152317 1.032975 1.042708 1.200790 1.168216 1.276164 1.282759 1.160501 1.061712 1.208333 1.194749 1.407478 1.056439 1.015517 1.275106 1.392751 1.378390 1.178081 1.237618 1.249753 1.214923 1.316610 1.218533 1.434680 1.264061 1.167004 1.236640 1.265398 1.252744 1.317171 1.347427 1.355706 1.276756 1.369481 1.429353 1.199698 1.257567 1.311157 1.430541 1.361823 1.348375 1.526311 1.477871 1.483914 1.458912 1.580348 1.467642 1.775379 1.628263 1.776984 1.645959 1.543229 1.409978 1.551685 1.573540 1.503363 1.626078 1.821981 1.747209 1.827132 1.921115 1.803522 1.866043 1.976349 1.982868 1.811520 2.004480 2.067052 2.299385 2.331340 2.110753 1.946562 2.081701 2.333138 2.404947 2.485937 2.429540 2.417282 2.058529 1.993060 2.142810 1.838258 2.092385 2.391540 2.166941 2.075511 2.318457 2.025796 1.824864 2.101518 2.282257 2.228944 2.387828 2.037649 2.160478 2.037532 2.162008 2.121437 1.831089 2.096133 2.121817 2.012009 2.105702 2.125659 1.998098 1.967626 2.070746 2.200630 2.269085 2.288682 2.251028 2.239327 2.129102 2.183961 2.296189 2.472833 2.203150 2.932098 2.644909 2.796819 2.797310 2.698126 2.764368 2.713018 2.920116 3.051736 2.873296 3.010015 2.808605 2.819763 2.924069 2.963761 2.961432 2.906702 2.965677 3.046445 2.894550 2.941757 2.915792 2.808212 2.789830 2.843944 2.762992 2.769378 2.727821 2.748714 2.726577 2.747532 2.710045 2.697362 2.738360 2.786083 2.691771 2.832869 2.877816 2.801665 2.790729 2.939928 2.667196 2.890548 2.897709 2.785091 2.771909 2.794626 2.831879 2.816385 2.818612 3.054205 2.820951 2.982119 2.970396 2.999022 3.350653 3.103911 3.160430 3.746287 3.398647 4.709920 5.130135 57.421961 57.417939 57.411620 57.410473 57.411238 57.413384 57.406242 57.402400 57.388433 57.388837 57.401886 57.390110 57.394123 57.392433 57.394451 57.384150 57.381270 57.396049 57.403811 57.397342 57.400136 105.844130 105.844434 9.645898748727D+02 PT10227.700S 2017-07-27T01:53:03.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 C 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 H 1S|2S|25 H 1S|2S|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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13228 0.85944 0.94119 0.91896 1.17880 1.02093 1.27021 0.42341 0.22336 0.46774 1.13249 0.85919 0.97573 0.84453 1.05590 1.35546 0.97880 0.22975 0.43344 0.31400 1.17427 0.81388 0.71828 0.58618 0.87054 0.86162 0.90481 0.01920 0.03584 0.12769 1.17433 0.81391 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0.85081 0.93783 0.14478 0.08799 0.25189 1.17420 0.81421 0.72179 0.71349 0.93043 0.92737 0.86646 0.23328 0.27527 0.15725 1.17418 0.81418 0.71910 0.74931 0.92708 0.92817 0.87620 0.26097 0.27118 0.16954 1.17420 0.81404 0.72430 0.65363 0.89095 0.89298 0.92849 0.11346 0.16116 0.25902 1.17421 0.81404 0.72440 0.66722 0.89116 0.89261 0.92297 0.09907 0.16423 0.24072 1.17422 0.81419 0.72712 0.70391 0.93164 0.91401 0.88513 0.27995 0.23168 0.17081 1.17463 0.81376 0.79385 0.34262 0.82774 0.93593 0.69618 0.05160 0.06889 0.13502 1.17420 0.81425 0.72305 0.70631 0.92932 0.92126 0.87800 0.23614 0.24771 0.15068 0.52562 0.22222 0.52194 0.27413 0.52268 0.24365 0.52212 0.24862 0.52279 0.24357 0.52190 0.26617 0.52110 0.25396 0.52096 0.28403 0.52123 0.25290 0.51972 0.26938 0.52181 0.25260 0.52099 0.24603 0.52337 0.25145 0.51907 0.27667 0.52038 0.26386 0.51495 0.24229 0.51998 0.26073 0.51472 0.27094 0.51909 0.25713 0.51629 0.23631 0.51629 0.25552 0.51969 0.24848 0.51839 0.24704 0.51370 0.24299 0.51319 0.24299 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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 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 C 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 H 1S|2S|25 H 1S|2S|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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13238 0.85937 0.94602 0.92978 1.16005 1.01060 1.25933 0.43585 0.23810 0.48435 1.13255 0.85914 0.97872 0.85654 1.03326 1.34930 0.98162 0.25156 0.44049 0.31490 1.17431 0.81389 0.71696 0.59722 0.86547 0.85792 0.89723 0.01957 0.03627 0.13097 1.17435 0.81391 0.71426 0.64561 0.85218 0.85696 0.89474 -0.01914 0.05164 0.12075 1.17434 0.81389 0.71601 0.62743 0.87075 0.85427 0.88919 0.06270 0.04746 0.13288 1.17438 0.81384 0.71759 0.54309 0.85273 0.86158 0.85366 -0.09171 -0.02760 -0.09125 1.17440 0.81383 0.71170 0.61839 0.85590 0.85209 0.84605 -0.03733 -0.07626 -0.15053 1.17434 0.81400 0.71917 0.59255 0.84150 0.86779 0.90091 -0.01440 0.03328 0.15411 1.17456 0.81377 0.73941 0.53475 0.78855 0.85953 0.82163 -0.00065 0.07717 -0.03123 1.17426 0.81409 0.71596 0.68205 0.86484 0.88878 0.90908 0.10120 0.18363 0.21262 1.17429 0.81408 0.71786 0.68560 0.86241 0.88740 0.90818 0.12327 0.15213 0.21576 1.17428 0.81412 0.71913 0.66292 0.87007 0.89370 0.89715 0.08921 0.19078 0.19876 1.17428 0.81417 0.71977 0.65044 0.84688 0.89244 0.91991 0.09103 0.17103 0.26759 1.17436 0.81401 0.71799 0.63406 0.84123 0.88657 0.86979 0.01436 0.12142 0.05554 1.17428 0.81412 0.71836 0.66378 0.86966 0.88123 0.91125 0.09003 0.14519 0.20095 1.17430 0.81413 0.72130 0.64687 0.88460 0.83971 0.93375 0.14879 0.08434 0.24161 1.17422 0.81423 0.72121 0.72007 0.92442 0.92413 0.86428 0.22594 0.27353 0.15481 1.17421 0.81420 0.71792 0.75542 0.92121 0.92231 0.87286 0.26020 0.26899 0.16717 1.17425 0.81407 0.72220 0.67553 0.87864 0.88745 0.92079 0.11871 0.16305 0.23913 1.17426 0.81406 0.72216 0.68801 0.87990 0.88849 0.91400 0.09655 0.17118 0.22479 1.17424 0.81423 0.72485 0.71293 0.92710 0.90882 0.87802 0.27700 0.23117 0.16899 1.17470 0.81380 0.79326 0.36173 0.80203 0.92493 0.70111 0.06300 0.06234 0.12641 1.17423 0.81427 0.72143 0.71726 0.92369 0.91642 0.87108 0.23350 0.24741 0.15032 0.51896 0.24552 0.51616 0.28749 0.51704 0.27261 0.51693 0.26605 0.51739 0.25376 0.51718 0.27447 0.51611 0.26846 0.51469 0.29096 0.51638 0.26293 0.51358 0.28600 0.51713 0.26358 0.51569 0.26351 0.51875 0.26158 0.51394 0.28755 0.51501 0.27623 0.51116 0.24506 0.51599 0.27106 0.51099 0.27288 0.51543 0.27214 0.51319 0.24496 0.51213 0.26398 0.51492 0.26178 0.51405 0.25480 0.50737 0.27047 0.50960 0.24968 0.50974 0.25207 0.50930 0.25558 0.51123 0.26432 0.51205 0.27445 0.50887 0.24793 0.51025 0.26979 0.51374 0.25984 0.51198 0.25922 0.49163 0.18600 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 56 57 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 H H H H H -0.455841 -0.198073 -0.109824 -0.105254 -0.188915 0.393687 0.391771 -0.083251 0.222502 -0.546500 -0.540979 -0.510127 -0.547558 -0.129339 -0.468841 -0.489391 -0.796853 -0.874475 -0.593808 -0.573395 -0.817360 0.176689 -0.769606 0.235522 0.196346 0.210346 0.217015 0.228851 0.208350 0.215431 0.194354 0.220695 0.200422 0.219291 0.220797 0.219665 0.198515 0.208758 0.243775 0.212954 0.216125 0.212427 0.241850 0.223890 0.223307 0.231155 0.222158 0.240720 0.238188 0.235124 0.224448 0.213499 0.243203 0.219961 0.226421 0.228806 0.322372 0.00000 8.87924492e-01 -3.25671390e-01 -2.88029892e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2569 -0.8278 -0.7321 2.5129 -186.2375 -134.9763 -142.1145 -3.0909 14.9744 0.2139 -31.7947 19.4665 12.3282 -3.0909 14.9744 0.2139 122.1536 -6.2359 1.9726 5.4340 -16.8606 -38.5554 -0.9833 5.2197 -1.4377 -0.2902 -10955.3705 -1684.3026 -993.3870 -73.4448 497.8366 -59.8520 23.2979 6.5835 21.0916 -1583.6401 -1656.7071 -443.3188 8.7455 -25.1716 1.4988 0 -969.7720379 7.868E-9 2.058E-5 -23.6385834,14.4728355,9.1657479,-2.2979824,11.1330748,0.1589934 C01 [X(C21H34O2)] 0.8879245 -0.3256714 -0.2880299 @ -0.000015934 -0.000013916 0.000018127 -0.000014894 0.000011588 0.000023793 0.000015118 -0.000002571 -0.000038519 0.000022230 -0.000041176 0.000016698 0.000004942 0.000007680 -0.000005294 -0.000053735 -0.000028157 -0.000009668 -0.000031889 0.000019380 -0.000039789 0.000005318 0.000011165 0.000022713 0.000061426 -0.000020420 0.000005610 -0.000013424 0.000024427 0.000019248 0.000021763 0.000004986 0.000017876 -0.000023776 0.000031794 -0.000018565 0.000032614 -0.000021178 -0.000026776 0.000006038 -0.000006822 0.000019482 0.000022253 0.000021648 -0.000007498 -0.000030847 0.000059328 0.000041812 -0.000004937 -0.000030221 -0.000007130 -0.000005888 -0.000029941 0.000032205 -0.000053560 -0.000035935 0.000026029 -0.000018758 0.000029539 0.000026416 0.000009647 -0.000032424 0.000017914 0.000070591 0.000041508 -0.000047889 0.000020242 0.000001776 0.000021516 0.000010989 -0.000020651 -0.000003027 -0.000005943 0.000006624 -0.000001234 -0.000010864 0.000019845 -0.000022011 0.000007121 0.000015641 -0.000017992 0.000000567 -0.000006295 0.000001376 0.000000166 0.000006935 0.000009386 0.000002042 0.000011340 0.000005532 -0.000013659 0.000008252 0.000021188 0.000001383 -0.000013359 -0.000019621 0.000010408 0.000005638 -0.000019245 -0.000009482 -0.000015276 -0.000016029 0.000000797 0.000001502 0.000001583 0.000005014 0.000008475 0.000017025 0.000009059 -0.000001991 -0.000027910 0.000001426 -0.000009418 -0.000005424 -0.000012218 -0.000031653 -0.000025690 0.000020184 -0.000002612 -0.000044267 -0.000004986 -0.000017578 0.000015070 -0.000009434 -0.000019032 0.000003305 -0.000009552 -0.000027622 -0.000003144 -0.000002719 -0.000012316 0.000012975 -0.000001482 -0.000016918 -0.000002724 -0.000009387 -0.000022415 -0.000002488 0.000018976 -0.000003773 -0.000015205 0.000010500 0.000006273 -0.000027372 0.000003677 0.000010273 0.000007101 -0.000007209 -0.000001878 0.000010253 0.000006514 0.000018432 -0.000002881 0.000001013 0.000030439 0.000002388 -0.000015055 0.000010198 -0.000005657 0.000001867 0.000026938 0.000017254 -0.000019936 0.000021510 0.000019045 -0.000004352 0.000020072 0.000002251 0.000000035 -0.000007654 0.000007874 284.22349999999983 AuxInfo=1/0/N:23,17,21,18,15,12,10,13,11,16,20,19,14,8,22,3,5,4,6,9,7,2,1/CRV:15.3,22.1/rA:57OO1CCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s7;s1s6;s4;s6s10;s3;s5;s7;s8s12;s9s13;s6;s7;s8;s14;s9;s2s19s20;s14;s3;s4;s5;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s21;s23;s23;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000102347 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C21H34O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:23,17,21,18,15,12,10,13,11,16,20,19,14,8,22,3,5,4,6,9,7,2,1/CRV:15.3,22.1/rA:57OO1CCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s7;s1s6;s4;s6s10;s3;s5;s7;s8s12;s9s13;s6;s7;s8;s14;s9;s2s19s20;s14;s3;s4;s5;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s21;s23;s23;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10109.inp" -scrdir="/scratch/" chk=000102347-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 000102347 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 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 1 1 1 1 1 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 1.0078250 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 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 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 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| 0.000171 0.000049 0.015813 0.004238 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.669352e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2181.2598217554 298 688 298 88 88 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 57 57 57 1.00e+00 60 F C21H34O2 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 0 0 284.22349999999983 AuxInfo=1/0/N:23,17,21,18,15,12,10,13,11,16,20,19,14,8,22,3,5,4,6,9,7,2,1/CRV:15.3,22.1/rA:57OO1CCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s7;s1s6;s4;s6s10;s3;s5;s7;s8s12;s9s13;s6;s7;s8;s14;s9;s2s19s20;s14;s3;s4;s5;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s21;s23;s23;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6279077 0.1403212 0.1304850 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= 105696 LenC2= 19120 LenP2D= 60371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 7.33D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 288 288 288 288 288 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -969.197450445477 -969.407899186710 -0.210448741232 -969.668790038993 -0.260890852283 -968.704774388526 0.964015650466 -969.653480144058 -0.948705755532 -969.770893728402 -0.117413584344 -969.771109650083 -0.000215921681 -969.771309484817 -0.000199834734 -969.771316753446 -0.000007268628 -969.771937410234 -0.000620656789 -969.771946458918 -0.000009048684 -969.771944803909 0.000001655009 -969.771946718687 -0.000001914778 -969.771946779087 -0.000000060400 -969.771946781579 -0.000000002492 -969.771946781806 -0.000000000227 -969.771946781830 -0.000000000024 -969.771946782 17 9.645902966848e+02 -6.617003281743e+03 2.501381216521e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289156 IEndB= 289156 NGot= 939524096 MDV= 939340683 LenX= 939340683 LenY= 939251438 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 800000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 2.31D+02 3.38D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 4.23D+01 1.92D+00. 171 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 5.32D-02 1.20D-02. 171 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 2.49D-05 3.45D-04. 73 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 9.11D-10 1.57D-06. 3 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 5.25D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 760 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.457 -0.817 206.304 -3.326 -0.955 183.950 381.732 -0.398 348.337 -21.301 -2.234 347.581 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12954.100S 2017-07-27T02:47:46.000+02:00 -18.75063 -18.74803 -9.98158 -9.95241 -9.91676 -9.91208 -9.90697 -9.90419 -9.90061 -9.89970 -9.89934 -9.89679 -9.89437 -9.89316 -9.89284 -9.89211 -9.89086 -9.88792 -9.88730 -9.88663 -9.88651 -9.88508 -9.87463 -0.94194 -0.91873 -0.78904 -0.76994 -0.72867 -0.71806 -0.69476 -0.68146 -0.66460 -0.65454 -0.64379 -0.62986 -0.61193 -0.59493 -0.57663 -0.55921 -0.54596 -0.52931 -0.51495 -0.49413 -0.48375 -0.47195 -0.45581 -0.43845 -0.42738 -0.42436 -0.41580 -0.41382 -0.40506 -0.39854 -0.39441 -0.38946 -0.38093 -0.37824 -0.37029 -0.36243 -0.36025 -0.35660 -0.35184 -0.34690 -0.34080 -0.33687 -0.33039 -0.32867 -0.32515 -0.32106 -0.31298 -0.30870 -0.30672 -0.30363 -0.30150 -0.29889 -0.29755 -0.29251 -0.28484 -0.28262 -0.27323 -0.26776 -0.26461 -0.26180 -0.25661 -0.24483 -0.23701 -0.20831 -0.18891 -0.05936 0.03750 0.05949 0.06281 0.07424 0.07790 0.08587 0.08739 0.09318 0.09374 0.09737 0.10517 0.10855 0.11359 0.11563 0.11712 0.12212 0.12419 0.12598 0.13023 0.13463 0.13921 0.14291 0.14448 0.14632 0.14958 0.15174 0.15464 0.16047 0.16524 0.16684 0.16898 0.17330 0.17594 0.18135 0.18334 0.18625 0.19145 0.19309 0.20114 0.20406 0.20639 0.21393 0.21436 0.21824 0.22330 0.22889 0.23354 0.23499 0.23839 0.24236 0.24670 0.25175 0.25785 0.26213 0.26240 0.26808 0.27720 0.28542 0.28778 0.29849 0.30162 0.30661 0.31327 0.32113 0.32156 0.32919 0.33365 0.33895 0.35161 0.35587 0.36310 0.36431 0.36884 0.37491 0.37745 0.38683 0.39140 0.39783 0.39833 0.40700 0.41299 0.42091 0.42897 0.43589 0.44147 0.44579 0.44683 0.45675 0.46465 0.47059 0.47914 0.48367 0.48558 0.49585 0.49940 0.50441 0.51602 0.51867 0.52943 0.53701 0.54598 0.55036 0.56699 0.57550 0.58099 0.58415 0.59404 0.60469 0.61121 0.61785 0.62623 0.64426 0.65058 0.67450 0.68291 0.69253 0.72378 0.74402 0.77834 0.79009 0.81411 0.83230 0.83972 0.84904 0.85715 0.86745 0.87178 0.88816 0.90427 0.91840 0.92259 0.92893 0.94660 0.95904 0.96810 0.97113 0.98179 0.99207 1.00124 1.00288 1.01486 1.02492 1.03291 1.05121 1.06440 1.07650 1.07751 1.09104 1.10273 1.10962 1.11248 1.12410 1.12543 1.12903 1.13895 1.15129 1.16185 1.16548 1.18286 1.18552 1.19177 1.20450 1.20913 1.22111 1.23126 1.24043 1.25883 1.27148 1.28086 1.28533 1.30331 1.32517 1.34843 1.35901 1.36566 1.39395 1.41751 1.45084 1.46722 1.49778 1.52637 1.56641 1.64746 1.68534 1.69271 1.80584 22.41264 22.48996 22.54278 22.58791 22.59655 22.61488 22.62313 22.64094 22.64857 22.65854 22.66801 22.67237 22.67945 22.69680 22.70757 22.71293 22.71525 22.74179 22.76061 22.78049 22.78515 41.54767 41.57722 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 56 57 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 H H H H H -0.455873 -0.198056 -0.109925 -0.104985 -0.189326 0.393989 0.392071 -0.083375 0.222574 -0.546681 -0.540939 -0.510081 -0.547472 -0.129272 -0.468837 -0.489353 -0.796907 -0.874499 -0.593694 -0.573355 -0.817434 0.176562 -0.769672 0.235557 0.196297 0.210428 0.217002 0.228854 0.208358 0.215410 0.194350 0.220684 0.200406 0.219284 0.220786 0.219635 0.198514 0.208734 0.243752 0.212942 0.216118 0.212429 0.241847 0.223887 0.223295 0.231141 0.222115 0.240698 0.238194 0.235126 0.224451 0.213495 0.243202 0.219962 0.226415 0.228804 0.322370 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 O O C C C C C C C C C C C C C C C C C C C C C -0.133503 -0.198056 0.125632 0.091313 0.021102 0.393989 0.392071 0.133628 0.222574 -0.109469 -0.131179 -0.088992 -0.107402 0.090363 -0.061590 -0.032658 -0.126514 -0.196176 -0.130881 -0.100036 -0.136286 0.176562 -0.094492 0.00000 -8.89193017e-01 -3.13231679e-01 2.97914493e-01 2.66456547e+02 -8.16542733e-01 2.06303881e+02 -3.32564293e+00 -9.54995683e-01 1.83949814e+02 -29.6491 -13.9255 -0.0006 -0.0006 0.0004 2.9696 30.7435 52.5399 67.8818 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5026 52.5255 67.8709 78.2489 107.8285 113.9548 129.3693 157.7896 176.8704 187.2571 201.9085 204.1144 226.9259 241.7904 248.5304 262.5688 274.1001 281.0381 296.5497 302.0247 314.0214 326.8112 343.0537 359.3977 364.4300 375.7865 388.7470 401.6380 422.4303 432.0890 448.5379 460.4718 464.2067 487.1971 512.0771 529.5980 546.6510 555.6674 565.6846 573.4257 624.7232 665.6597 688.7770 729.4112 787.9160 794.7054 806.7675 820.6000 824.3466 840.4627 851.6036 857.1230 894.9245 899.5277 912.8427 922.9648 932.0088 938.4959 953.7633 963.2531 982.5440 988.9923 994.9074 1004.7695 1012.0248 1018.3154 1035.7339 1042.6783 1060.2521 1068.3615 1074.2403 1076.5981 1082.0621 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