Gaussian 09 GINC-KIMIK2069 CBGUSER 000227101 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 356.24309999999974 0 1 AuxInfo=1/0/N:26,28,23,18,19,16,24,21,22,11,14,20,27,15,25,10,7,17,9,12,13,6,8,3,5,2,4,1/CRV:12.3,13.3,18.3,24.1,25.1,26.1/rA:60OO1O1OO1CCCCCCCCCCCC3CCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s1s8;s7;s7s9;s10;s12;s6;s13;s10;s2s12s14;s6;s15s16;s3s8;s13;s15;s13;s21;s4s22s24;s20;s4s5;s27;s7;s9;s10;s11;s11;s12;s14;s14;s15;s16;s16;s18;s18;s18;s19;s19;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s26;s26;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24747.inp" -scrdir="/scratch/" chk=000227101.chk nprocshared=4 mem=3800MB #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 000227101 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 16 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 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 15.9949146 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 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 0 0 0 0 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 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 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 R61 R62 R63 R64 1 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 25 26 26 26 27 28 28 28 8 9 17 20 25 27 27 7 8 14 18 10 11 29 9 20 11 30 12 16 31 32 33 13 17 34 15 21 23 17 35 36 19 22 37 19 38 39 40 41 42 43 44 26 24 45 46 25 47 48 49 50 51 25 52 53 54 55 56 57 28 58 59 60 1.4327 1.4337 1.2301 1.2248 1.4236 1.3667 1.2236 1.5577 1.5148 1.5223 1.5501 1.5288 1.5378 1.1038 1.498 1.469 1.5126 1.0764 1.5661 1.5324 1.0944 1.0946 1.094 1.5714 1.5524 1.1019 1.568 1.5578 1.5496 1.5289 1.096 1.096 1.5326 1.534 1.1016 1.5256 1.0962 1.0977 1.0953 1.0964 1.094 1.097 1.0958 1.5005 1.5308 1.0982 1.0941 1.5264 1.098 1.0966 1.0928 1.0941 1.0935 1.5248 1.097 1.0959 1.0984 1.0927 1.0929 1.0935 1.4986 1.0929 1.0929 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A125 A126 A127 A128 25 7 7 7 8 8 14 6 6 6 10 10 11 1 1 6 6 9 1 1 8 8 11 7 7 7 12 12 16 7 7 7 9 9 32 10 10 10 13 13 17 12 12 12 15 15 21 6 6 6 17 17 35 13 13 13 19 19 22 10 10 10 19 19 38 2 2 12 6 6 6 40 40 41 15 15 15 16 16 43 3 3 8 13 13 13 24 24 45 15 15 15 25 25 47 13 13 13 49 49 50 21 21 21 25 25 52 4 4 4 22 22 24 20 20 20 55 55 56 4 4 5 27 27 27 58 58 59 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 27 8 14 18 14 18 18 10 11 29 11 29 29 6 20 9 20 20 11 30 11 30 30 12 16 31 16 31 31 9 32 33 32 33 33 13 17 34 17 34 34 15 21 23 21 23 23 17 35 36 35 36 36 19 22 37 22 37 37 19 38 39 38 39 39 12 14 14 40 41 42 41 42 42 16 43 44 43 44 44 8 26 26 24 45 46 45 46 46 25 47 48 47 48 48 49 50 51 50 51 51 25 52 53 52 53 53 22 24 54 24 54 54 55 56 57 56 57 57 5 28 28 58 59 60 59 60 60 115.7275 102.4543 107.4653 114.2959 115.7146 107.1652 109.7743 112.0092 103.593 108.2017 121.0938 106.161 105.0937 118.3157 112.1377 106.6234 123.4021 120.9068 115.6521 120.3579 109.2372 122.3717 117.3432 108.0119 111.451 108.8271 111.4997 109.9604 107.0637 102.5768 111.731 111.8406 110.4301 111.235 108.9384 111.8828 110.5251 107.299 116.457 106.3596 103.4849 107.224 111.1178 110.6794 106.8716 111.728 109.1583 109.0973 112.0594 111.0479 108.2493 109.0924 107.2093 112.8528 112.9808 107.1388 111.1184 106.1658 106.0193 112.0392 110.1264 109.8396 108.8841 109.1268 106.6703 123.501 119.4107 116.9744 111.9758 110.8604 112.8561 107.1094 107.4715 106.2211 110.9204 109.8258 110.9013 108.5998 110.1025 106.3619 120.5627 123.5143 115.9229 113.7095 109.3312 111.204 108.4489 107.5032 106.3462 111.0349 110.1206 111.3983 108.669 110.4502 104.9664 112.6625 111.5014 112.3802 107.0705 106.4311 106.3869 112.4881 110.3523 107.8247 109.9616 111.0002 104.9297 108.6581 109.6906 108.5902 112.0889 108.1159 109.6197 109.5249 110.5701 109.3332 109.8332 109.3316 108.2215 126.1261 109.8223 124.0516 109.7865 109.8221 109.3784 110.6577 108.5685 108.595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 25 25 8 8 8 14 14 14 18 18 18 7 7 7 14 14 14 18 18 18 7 7 7 8 8 8 18 18 18 7 7 7 8 8 8 14 14 14 6 6 6 11 11 11 29 29 29 6 6 6 10 10 10 29 29 29 6 6 20 20 1 1 6 6 9 9 1 1 1 8 8 8 30 30 30 7 7 7 16 16 16 31 31 31 7 7 7 12 12 12 31 31 31 10 10 10 17 17 17 34 34 34 10 10 13 13 34 34 12 12 12 21 21 21 23 23 23 12 12 12 15 15 15 23 23 23 12 12 12 15 15 15 21 21 21 6 6 35 35 36 36 13 13 13 22 22 22 37 37 37 13 13 13 19 19 19 37 37 37 10 10 10 38 38 38 39 39 39 3 3 3 8 8 8 13 13 13 45 45 45 46 46 46 15 15 15 47 47 47 48 48 48 21 21 21 52 52 52 53 53 53 4 4 4 5 5 5 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 25 25 25 27 27 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 26 26 26 26 26 26 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 22 24 54 5 28 10 11 29 10 11 29 10 11 29 1 9 20 1 9 20 1 9 20 17 35 36 17 35 36 17 35 36 40 41 42 40 41 42 40 41 42 12 16 31 12 16 31 12 16 31 9 32 33 9 32 33 9 32 33 11 30 11 30 3 26 3 26 3 26 7 32 33 7 32 33 7 32 33 13 17 34 13 17 34 13 17 34 19 38 39 19 38 39 19 38 39 15 21 23 15 21 23 15 21 23 2 14 2 14 2 14 19 22 37 19 22 37 19 22 37 24 45 46 24 45 46 24 45 46 49 50 51 49 50 51 49 50 51 2 12 2 12 2 12 16 43 44 16 43 44 16 43 44 25 47 48 25 47 48 25 47 48 15 43 44 15 43 44 15 43 44 55 56 57 55 56 57 25 52 53 25 52 53 25 52 53 4 24 54 4 24 54 4 24 54 4 22 54 4 22 54 4 22 54 58 59 60 58 59 60 -178.353 58.8003 -60.977 30.0107 -150.0216 171.0436 38.9129 -72.2807 -66.5916 161.2777 50.0842 55.4927 -76.638 172.1685 36.1075 -26.6277 -173.6605 -80.4764 -143.2115 69.7557 156.7199 93.9847 -53.0481 57.763 -62.096 178.0363 171.4948 51.6358 -68.2319 -67.0903 173.0506 53.183 58.3363 177.8926 -63.0924 -54.4372 65.119 -175.866 179.1484 -61.2953 57.7197 61.9421 -175.25 -57.406 -175.3874 -52.5795 65.2644 -55.9569 66.851 -175.305 -35.8796 82.4101 -155.1684 -162.4685 -44.1788 78.2427 77.5774 -164.1329 -41.7114 4.5378 -138.3272 152.5689 9.7038 -125.6625 54.4174 82.4931 -97.427 -60.0829 119.997 -43.6439 -162.8479 76.0673 19.8033 -99.4007 139.5145 164.773 45.5691 -75.5158 178.0781 -50.3901 61.7821 55.2999 -173.1683 -60.996 -63.2939 68.2379 -179.5899 -174.7132 63.9388 -53.2563 -53.9262 -175.2742 67.5306 66.3854 -54.9626 -172.1577 -55.3942 -171.8473 66.6985 176.1492 59.6961 -61.7581 61.4697 -54.9834 -176.4376 -135.3107 48.6006 -6.1986 177.7127 110.0885 -66.0002 57.4071 -175.4779 -59.0892 176.6287 -56.2562 60.1325 -64.0286 63.0864 179.4751 170.8753 49.5199 -67.6101 54.2061 -67.1493 175.7207 -66.7847 171.8599 54.7298 -56.3472 64.0764 -176.5741 63.0677 -176.5087 -57.1592 -178.9501 -58.5266 60.8229 131.1682 -52.5756 -106.6469 69.6093 9.6997 -174.0441 -58.0358 -178.0889 64.6383 173.8697 53.8166 -63.4562 59.037 -61.0161 -178.2889 57.4658 177.8723 -66.09 -174.5089 -54.1024 61.9353 -59.5851 60.8214 176.8591 54.9752 175.756 -68.1605 177.0356 -62.1836 53.8998 -66.8907 53.8902 169.9736 97.4004 -141.4298 -22.3773 -82.6821 38.4877 157.5402 -53.8743 69.3317 -176.5941 67.9718 -168.8222 -54.748 -177.4271 -54.2212 59.853 -174.8924 -53.504 67.4296 63.8449 -174.7667 -53.8331 -50.7956 70.5928 -168.4736 172.6888 51.8958 -68.1652 49.2647 -71.5283 168.4107 -66.3952 172.8118 52.7507 60.8544 -61.0302 179.8853 -119.1771 118.9384 -0.1462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 360 360 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 60 60 60 1.00e+00 60 T 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= 27028 NPrTT= 136144 LenC2= 22247 LenP2D= 68541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 6.78D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 360 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00231 0.00241 0.00266 0.00426 0.00516 0.00527 0.00592 0.00620 0.00661 0.00785 0.00830 0.00957 0.01061 0.01380 0.01594 0.01873 0.02021 0.02073 0.02116 0.02271 0.02610 0.02789 0.02915 0.03252 0.03419 0.03603 0.03839 0.03887 0.04210 0.04279 0.04313 0.04370 0.04428 0.04515 0.04674 0.04778 0.04823 0.04846 0.04934 0.04954 0.05054 0.05190 0.05256 0.05293 0.05380 0.05419 0.05505 0.05537 0.05551 0.05632 0.05716 0.05796 0.05875 0.05985 0.06341 0.06465 0.06786 0.06830 0.06952 0.07003 0.07267 0.07370 0.07534 0.07753 0.07834 0.07930 0.08056 0.08092 0.08174 0.08320 0.08420 0.08739 0.09065 0.09159 0.10663 0.11279 0.11411 0.12717 0.12878 0.13254 0.13919 0.14209 0.14592 0.15600 0.15783 0.15956 0.15978 0.15988 0.16012 0.16036 0.16045 0.16146 0.16185 0.16272 0.16421 0.16517 0.16732 0.17222 0.18125 0.18360 0.18983 0.19572 0.20402 0.21177 0.21261 0.21972 0.23169 0.24664 0.24904 0.25158 0.25570 0.26107 0.26337 0.26547 0.26874 0.27387 0.27629 0.27680 0.27745 0.27912 0.28320 0.28581 0.28642 0.28870 0.29136 0.29265 0.29557 0.29859 0.30011 0.30616 0.31458 0.31889 0.33143 0.33231 0.33302 0.33448 0.33554 0.33577 0.33896 0.33924 0.33952 0.33999 0.34027 0.34087 0.34102 0.34108 0.34123 0.34157 0.34178 0.34218 0.34258 0.34310 0.34315 0.34369 0.34386 0.34411 0.34438 0.34467 0.34490 0.34504 0.34594 0.34630 0.34677 0.34876 0.35126 0.35805 0.36970 0.40003 0.43688 0.52052 0.89550 0.92744 0.93542 RFO step: Lambda=-1.28098843D-07. 1 2 3 0.00082700 0.00000117 0.00000000 0.00000123 0.00000048 0.00000048 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 R61 R62 R63 R64 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 A125 A126 A127 A128 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 2.89650 2.84534 2.38260 2.38596 2.84194 2.64186 2.36826 2.96272 2.91860 2.92736 2.94238 2.90509 2.93641 2.09716 2.87258 2.85899 2.89144 2.07049 2.98742 2.92462 2.09359 2.09249 2.08669 2.96827 2.92830 2.11268 2.97824 2.95703 2.93657 2.90624 2.09535 2.08388 2.91850 2.92691 2.10910 2.91545 2.09358 2.10005 2.08880 2.08139 2.08621 2.09403 2.09453 2.87183 2.92646 2.10094 2.08321 2.89654 2.09205 2.09103 2.08734 2.08329 2.08492 2.90369 2.09056 2.08858 2.09356 2.08955 2.08752 2.07960 2.86192 2.08852 2.08268 2.07840 2.04203 1.77570 1.88255 1.96703 2.04578 1.87233 1.91863 1.96843 1.82326 1.85042 2.10123 1.86180 1.84108 2.00661 1.96061 1.86265 2.15395 2.15632 1.96537 1.99597 1.90453 2.14450 2.12500 1.89062 1.94792 1.91580 1.92704 1.89703 1.88493 1.78257 1.96770 1.96828 1.91306 1.94572 1.88564 1.97754 1.93466 1.82539 2.02452 1.86178 1.81942 1.86427 1.91530 1.93493 1.86704 1.95900 1.92119 1.89433 1.90691 1.95563 1.91239 1.89317 1.90110 1.96819 1.96165 1.84488 1.95699 1.85926 1.86280 1.96407 1.90942 1.89861 1.92187 1.90382 1.86317 2.15572 2.09221 2.03522 1.95159 1.91715 1.94110 1.88982 1.88246 1.87942 1.93441 1.91009 1.92338 1.91368 1.92410 1.85656 2.10305 2.12561 2.05377 1.97771 1.89546 1.91373 1.90053 1.90652 1.86656 1.92460 1.91385 1.93575 1.91266 1.91157 1.86441 1.96137 1.91490 1.94793 1.88646 1.86696 1.88332 1.93517 1.92488 1.91360 1.90223 1.91359 1.87329 1.86073 1.91655 1.87495 1.96034 1.93551 1.91320 1.94533 1.91686 1.90722 1.85614 1.91433 1.92360 2.15656 1.92652 2.20005 1.91142 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1.96533 1.99591 1.90443 2.14442 2.12509 1.89058 1.94791 1.91577 1.92702 1.89708 1.88498 1.78259 1.96769 1.96822 1.91307 1.94576 1.88564 1.97753 1.93472 1.82540 2.02448 1.86178 1.81940 1.86425 1.91528 1.93498 1.86709 1.95899 1.92114 1.89436 1.90698 1.95555 1.91234 1.89327 1.90103 1.96814 1.96164 1.84493 1.95695 1.85931 1.86281 1.96411 1.90944 1.89860 1.92185 1.90380 1.86315 2.15569 2.09225 2.03521 1.95164 1.91714 1.94105 1.88975 1.88254 1.87942 1.93447 1.91010 1.92334 1.91367 1.92409 1.85655 2.10286 2.12540 2.05419 1.97761 1.89548 1.91373 1.90060 1.90653 1.86657 1.92465 1.91383 1.93571 1.91267 1.91158 1.86441 1.96138 1.91490 1.94795 1.88644 1.86696 1.88332 1.93521 1.92488 1.91360 1.90221 1.91360 1.87326 1.86080 1.91641 1.87496 1.96038 1.93551 1.91321 1.94529 1.91701 1.90696 1.85669 1.91415 1.92340 2.15655 1.92654 2.20004 1.91129 1.93243 1.91550 1.87620 1.89998 1.92773 -2.66134 1.49396 -0.58555 0.03552 -3.09530 2.99489 0.68305 -1.25702 -1.12563 2.84572 0.90565 0.99529 -1.31654 3.02657 0.64730 -0.45493 -3.12235 -1.40060 -2.50283 1.11293 2.71581 1.61358 -1.05384 1.00514 -1.07936 3.09541 2.99422 0.90972 -1.19869 -1.14564 3.05304 0.94463 0.97194 3.07050 -1.13383 -0.96829 1.13027 -3.07406 3.07235 -1.11228 0.96657 1.04175 -3.11642 -1.02717 -3.07564 -0.95062 1.13862 -0.98273 1.14229 -3.05164 -0.64273 1.40873 -2.73312 -2.87588 -0.82442 1.31692 1.30410 -2.92762 -0.78628 0.06422 -2.59769 2.73094 0.06903 2.60312 -0.49802 0.07507 -3.02606 -2.51427 0.66778 -0.78591 -2.87610 1.32016 0.35854 -1.73165 2.46461 3.02676 0.93656 -1.15036 3.09492 -0.87689 1.07420 0.95711 -3.01469 -1.06360 -1.10753 1.20386 -3.12824 -3.02372 1.11720 -0.91201 -0.91989 -3.06216 1.19182 1.15214 -0.99013 -3.01934 -0.97624 -2.99428 1.16304 3.04007 1.02203 -1.10383 1.02280 -0.99524 -3.12110 -2.24850 0.88401 0.03873 -3.11195 2.07975 -1.07092 1.00645 -3.04396 -1.01833 3.05650 -0.99391 1.03172 -1.11774 1.11504 3.14066 2.98789 0.87364 -1.16029 0.97166 -1.14259 3.10667 -1.16118 3.00775 0.97383 -0.97397 1.12523 -3.07134 1.10930 -3.07469 -0.98807 -3.09640 -0.99720 1.08942 2.18390 -0.94896 -2.01814 1.13218 0.05516 -3.07770 -1.01695 -3.12969 1.11776 3.03101 0.91826 -1.11747 0.99922 -1.11352 3.13393 1.01350 3.12117 -1.10712 -3.03101 -0.92335 1.13155 -1.00133 1.10633 -3.12196 0.95770 3.06834 -1.17657 3.09298 -1.07956 0.95872 -1.15103 0.95961 2.99789 2.20167 -2.02831 0.08343 -0.98093 1.07227 -3.09917 -0.96764 1.14101 -3.08308 1.14372 -3.03082 -0.97172 -3.10665 -0.99801 1.06109 -3.06952 -0.96969 1.17780 1.10531 -3.07804 -0.93055 -0.93463 1.16520 -2.97049 3.01221 0.94488 -1.21510 0.89020 -1.17713 2.94608 -1.15554 3.06032 0.90034 1.32203 -0.74381 -2.87643 -1.80846 2.40888 0.27626 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000012 0.008161 0.000827 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.759356e-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 R61 R62 R63 R64 1 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 25 26 26 26 27 28 28 28 8 9 17 20 25 27 27 7 8 14 18 10 11 29 9 20 11 30 12 16 31 32 33 13 17 34 15 21 23 17 35 36 19 22 37 19 38 39 40 41 42 43 44 26 24 45 46 25 47 48 49 50 51 25 52 53 54 55 56 57 28 58 59 60 1.5328 1.5057 1.2608 1.2626 1.5039 1.398 1.2532 1.5678 1.5445 1.5491 1.557 1.5373 1.5539 1.1098 1.5201 1.5129 1.5301 1.0957 1.5809 1.5476 1.1079 1.1073 1.1042 1.5707 1.5496 1.118 1.576 1.5648 1.554 1.5379 1.1088 1.1027 1.5444 1.5489 1.1161 1.5428 1.1079 1.1113 1.1053 1.1014 1.104 1.1081 1.1084 1.5197 1.5486 1.1118 1.1024 1.5328 1.1071 1.1065 1.1046 1.1024 1.1033 1.5366 1.1063 1.1052 1.1079 1.1057 1.1047 1.1005 1.5145 1.1052 1.1021 1.0998 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A125 A126 A127 A128 25 7 7 7 8 8 14 6 6 6 10 10 11 1 1 6 6 9 1 1 8 8 11 7 7 7 12 12 16 7 7 7 9 9 32 10 10 10 13 13 17 12 12 12 15 15 21 6 6 6 17 17 35 13 13 13 19 19 22 10 10 10 19 19 38 2 2 12 6 6 6 40 40 41 15 15 15 16 16 43 3 3 8 13 13 13 24 24 45 15 15 15 25 25 47 13 13 13 49 49 50 21 21 21 25 25 52 4 4 4 22 22 24 20 20 20 55 55 56 4 4 5 27 27 27 58 58 59 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 27 8 14 18 14 18 18 10 11 29 11 29 29 6 20 9 20 20 11 30 11 30 30 12 16 31 16 31 31 9 32 33 32 33 33 13 17 34 17 34 34 15 21 23 21 23 23 17 35 36 35 36 36 19 22 37 22 37 37 19 38 39 38 39 39 12 14 14 40 41 42 41 42 42 16 43 44 43 44 44 8 26 26 24 45 46 45 46 46 25 47 48 47 48 48 49 50 51 50 51 51 25 52 53 52 53 53 22 24 54 24 54 54 55 56 57 56 57 57 5 28 28 58 59 60 59 60 60 116.9998 101.7401 107.8623 112.7024 117.2146 107.2764 109.9294 112.783 104.4653 106.0213 120.3918 106.6734 105.486 114.9703 112.3349 106.7219 123.4121 123.5482 112.6073 114.3606 109.1215 122.8706 121.7533 108.3245 111.6074 109.7675 110.4115 108.6918 107.9983 102.1337 112.741 112.7744 109.61 111.4815 108.0393 113.3047 110.8481 104.5869 115.9963 106.6721 104.2449 106.8146 109.7387 110.8631 106.9735 112.2426 110.0763 108.5373 109.2577 112.0492 109.5719 108.4709 108.925 112.7687 112.3942 105.7039 112.1271 106.5277 106.7306 112.5327 109.4017 108.7824 110.1149 109.0807 106.7515 123.5136 119.875 116.6094 111.8179 109.8445 111.2169 108.2788 107.8572 107.683 110.8337 109.4398 110.2018 109.6458 110.243 106.3729 120.4961 121.7886 117.6724 113.3142 108.6017 109.6489 108.8926 109.2357 106.9461 110.2716 109.6557 110.9106 109.5875 109.5251 106.8229 112.378 109.7156 111.6084 108.0859 106.9687 107.9065 110.8768 110.2875 109.6415 108.9897 109.6409 107.3317 106.6118 109.8105 107.4266 112.3191 110.8963 109.618 111.4592 109.8283 109.2756 106.3489 109.6831 110.2142 123.5619 110.3814 126.0536 109.5162 110.7147 109.7488 107.4902 108.8727 110.4472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 25 25 8 8 8 14 14 14 18 18 18 7 7 7 14 14 14 18 18 18 7 7 7 8 8 8 18 18 18 7 7 7 8 8 8 14 14 14 6 6 6 11 11 11 29 29 29 6 6 6 10 10 10 29 29 29 6 6 20 20 1 1 6 6 9 9 1 1 1 8 8 8 30 30 30 7 7 7 16 16 16 31 31 31 7 7 7 12 12 12 31 31 31 10 10 10 17 17 17 34 34 34 10 10 13 13 34 34 12 12 12 21 21 21 23 23 23 12 12 12 15 15 15 23 23 23 12 12 12 15 15 15 21 21 21 6 6 35 35 36 36 13 13 13 22 22 22 37 37 37 13 13 13 19 19 19 37 37 37 10 10 10 38 38 38 39 39 39 3 3 3 8 8 8 13 13 13 45 45 45 46 46 46 15 15 15 47 47 47 48 48 48 21 21 21 52 52 52 53 53 53 4 4 4 5 5 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 27 27 27 27 27 25 25 25 27 27 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 26 26 26 26 26 26 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 28 28 28 28 28 22 24 54 5 28 10 11 29 10 11 29 10 11 29 1 9 20 1 9 20 1 9 20 17 35 36 17 35 36 17 35 36 40 41 42 40 41 42 40 41 42 12 16 31 12 16 31 12 16 31 9 32 33 9 32 33 9 32 33 11 30 11 30 3 26 3 26 3 26 7 32 33 7 32 33 7 32 33 13 17 34 13 17 34 13 17 34 19 38 39 19 38 39 19 38 39 15 21 23 15 21 23 15 21 23 2 14 2 14 2 14 19 22 37 19 22 37 19 22 37 24 45 46 24 45 46 24 45 46 49 50 51 49 50 51 49 50 51 2 12 2 12 2 12 16 43 44 16 43 44 16 43 44 25 47 48 25 47 48 25 47 48 15 43 44 15 43 44 15 43 44 55 56 57 55 56 57 25 52 53 25 52 53 25 52 53 4 24 54 4 24 54 4 24 54 4 22 54 4 22 54 4 22 54 58 59 60 58 59 -152.4918 85.5903 -33.5603 2.0324 -177.3623 171.6105 39.1533 -72.0061 -64.4909 163.0519 51.8925 57.0443 -75.4128 173.4277 37.0741 -26.0807 -178.8885 -80.2584 -143.4131 63.779 155.5931 92.4383 -60.3695 57.5911 -61.8424 177.3494 171.552 52.1184 -68.6897 -65.6502 174.9163 54.1081 55.6768 175.9186 -64.9696 -55.4908 64.7511 -176.1372 176.0318 -63.7263 55.3854 59.6854 -178.5564 -58.8538 -176.2289 -54.4707 65.2319 -56.3092 65.4491 -174.8483 -36.8352 80.7028 -156.6042 -164.7821 -47.244 75.4489 74.7104 -167.7515 -45.0586 3.6889 -148.8355 156.4504 3.926 149.1181 -28.543 4.2557 -173.4054 -144.0674 38.2714 -45.0152 -164.7737 75.6563 20.5435 -99.215 141.215 173.4325 53.674 -65.896 177.3237 -50.2428 61.5456 54.8339 -172.7327 -60.9442 -63.4568 68.9767 -179.2348 -173.2565 64.0013 -52.2645 -52.712 -175.4542 68.28 66.0021 -56.7401 -173.0059 -55.923 -171.5454 66.6488 174.1963 58.5738 -63.232 58.6129 -57.0096 -178.8154 -128.8234 50.6538 2.2255 -178.2972 119.1694 -61.3534 57.661 -174.4046 -58.3467 175.1205 -56.945 59.1128 -64.0435 63.891 179.9488 171.1861 50.0503 -66.4835 55.6645 -65.4713 177.9949 -66.5389 172.3254 55.7916 -55.8141 64.4625 -175.9834 63.5479 -176.1755 -56.6214 -177.422 -57.1453 62.4087 125.1211 -54.3763 -115.6424 64.8602 3.1523 -176.3451 -58.2719 -179.3214 64.0381 173.6537 52.6042 -64.0363 57.2425 -63.8069 179.5526 58.0795 178.8379 -63.4223 -173.648 -52.8896 64.8502 -57.3592 63.3992 -178.861 54.8815 175.8092 -67.4045 177.2222 -61.8501 54.9362 -65.9396 54.9881 171.7744 126.3211 -116.0816 4.9306 -56.0499 61.5474 -177.4404 -55.4382 65.378 -176.6422 65.5336 -173.6502 -55.6704 -177.9981 -57.1819 60.7979 -175.8882 -55.5711 67.4687 63.3126 -176.3703 -53.3304 -53.567 66.7501 -170.2101 172.589 54.1412 -69.6141 51.0081 -67.4397 168.805 -66.2066 175.3456 51.5903 75.5383 -42.8168 -164.9977 -103.8378 137.8072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 356.24309999999974 AuxInfo=1/0/N:26,28,23,18,19,16,24,21,22,11,14,20,27,15,25,10,7,17,9,12,13,6,8,3,5,2,4,1/CRV:12.3,13.3,18.3,24.1,25.1,26.1/rA:60OO1O1OO1CCCCCCCCCCCC3CCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s1s8;s7;s7s9;s10;s12;s6;s13;s10;s2s12s14;s6;s15s16;s3s8;s13;s15;s13;s21;s4s22s24;s20;s4s5;s27;s7;s9;s10;s11;s11;s12;s14;s14;s15;s16;s16;s18;s18;s18;s19;s19;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s26;s26;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5224712 0.0759365 0.0714264 -10.02404 -9.99763 -9.99405 -9.96191 -9.96154 -9.95099 -9.93544 -9.91827 -9.91732 -9.91451 -9.91159 -9.90802 -9.90782 -9.90355 -9.89990 -9.89759 -9.89665 -9.89432 -9.89288 -9.89224 -9.88754 -9.88456 -9.87605 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0.07913 -0.17127 -0.13310 0.05619 -0.04499 0.10799 -0.28291 -0.24822 0.07601 0.01206 0.03278 -0.00512 0.00031 0.04830 -0.05355 0.01659 -0.03685 -0.02798 0.02246 -0.29595 0.04862 -0.00775 -0.00972 -0.00701 -0.05412 -0.02508 -0.06243 -0.00166 -0.00229 0.00071 0.00349 0.01038 0.03812 -0.02680 -0.09261 -0.07443 -0.04082 -0.01463 -0.00791 -0.00470 -0.00103 0.00524 0.00021 0.00707 -0.01048 0.00206 0.00104 0.00966 -0.04190 0.00084 0.00061 -0.00176 -0.00319 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 -0.3910 -2.9820 -0.5908 3.0650 -188.1732 -167.6699 -174.0255 -2.6029 -19.6017 1.9984 -11.5503 8.9530 2.5974 -2.6029 -19.6017 1.9984 80.4623 -23.2441 1.1019 -39.8266 -10.9052 -38.9970 -6.6712 -3.2223 10.7037 -47.7825 -16731.0441 -2076.4319 -947.9918 -20.9136 -1045.6556 0.6997 -4.4631 25.7403 -12.9760 -2918.9215 -3186.0635 -497.6530 -55.7913 -16.9523 -37.2366 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.24309999999974 AuxInfo=1/0/N:26,28,23,18,19,16,24,21,22,11,14,20,27,15,25,10,7,17,9,12,13,6,8,3,5,2,4,1/CRV:12.3,13.3,18.3,24.1,25.1,26.1/rA:60OO1O1OO1CCCCCCCCCCCC3CCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s1s8;s7;s7s9;s10;s12;s6;s13;s10;s2s12s14;s6;s15s16;s3s8;s13;s15;s13;s21;s4s22s24;s20;s4s5;s27;s7;s9;s10;s11;s11;s12;s14;s14;s15;s16;s16;s18;s18;s18;s19;s19;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s26;s26;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5182013 0.0729695 0.0691163 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= 320 320 321 321 321 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 27028 NPrTT= 136144 LenC2= 21998 LenP2D= 67625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 6.79D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 314 317 317 319 319 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1269.41681414954 -1269.63900729835 -0.222193148811 -1269.83911464506 -0.200107346713 -1268.56956794121 1.269546703854 -1269.94420731261 -1.374639371401 -1270.06020388133 -0.115996568717 -1270.06677970230 -0.006575820970 -1270.06720557025 -0.000425867956 -1270.06724700237 -0.000041432123 -1270.06726564338 -0.000018641010 -1270.06778577040 -0.000520127017 -1270.06782505737 -0.000039286973 -1270.06782204516 0.000003012219 -1270.06782541579 -0.000003370633 -1270.06782551470 -0.000000098915 -1270.06782551883 -0.000000004125 -1270.06782551919 -0.000000000366 -1270.06782551924 -0.000000000041 -1270.06782551923 0.000000000005 -1270.06782552 19 1.265653226910e+03 -8.628590622953e+03 3.259593800337e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377806 IEndB= 377806 NGot= 498073600 MDV= 497831115 LenX= 497831115 LenY= 497712338 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. -1.53845087e-01 -1.17319180e+00 -2.32435676e-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 58 59 60 8 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 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 0.004271772 0.000737855 0.074260027 0.019239710 0.033558821 -0.019661120 -0.030399112 -0.001747337 -0.046700217 0.014302986 -0.012082021 -0.021544412 -0.010930328 0.016314624 0.038977677 0.008253745 0.004586706 0.001891415 -0.000247916 -0.000563926 -0.001589503 0.002712890 -0.007479734 -0.027366274 0.001530354 -0.019473442 -0.041123533 -0.004544356 -0.002337350 0.007385065 0.007146160 -0.003261910 0.005911014 0.002487758 0.000800921 -0.012770871 0.000744461 0.005857994 -0.003214604 0.003094384 0.004745718 -0.003048462 0.000692272 -0.002501254 -0.004130779 0.000609466 -0.000231004 -0.001753959 -0.007454036 -0.023582296 0.017589897 -0.000125077 -0.001626439 0.001402965 0.000338450 -0.000358766 0.002592401 0.010948593 0.014004441 0.024490274 -0.002613816 -0.000629680 -0.001527929 0.004499503 0.000132522 -0.001697250 -0.000539337 0.000217069 -0.000024161 -0.003897215 0.006188745 -0.000319280 -0.032125477 -0.004024608 0.012510313 -0.001403444 0.009257239 -0.004375986 0.029004348 -0.002798844 -0.025624055 0.009084255 0.003858636 0.003357529 -0.001178055 0.004313484 0.003985584 -0.015697386 -0.002838726 0.004172950 0.000966754 0.002139013 -0.008442135 -0.002944559 -0.003601448 -0.006469156 0.001885129 -0.007374339 0.002045061 -0.001024788 -0.003414399 0.009217658 -0.001646860 -0.003726033 0.008472339 0.001646135 0.007204961 -0.002599875 -0.002249256 0.002199883 0.008874494 -0.005893219 -0.004567329 -0.002217171 -0.000764267 -0.000045486 0.008482791 -0.003375626 -0.004213263 -0.001352818 -0.003511690 0.003721069 -0.000314880 0.007330655 0.000662461 -0.000508345 0.004841501 -0.005425903 0.001837538 0.000826665 0.000566886 -0.007786558 -0.002177823 -0.001333333 0.008444750 -0.005561553 0.003656499 -0.002284820 0.000638743 -0.005801816 0.003639079 0.000374853 0.002945404 -0.007047690 -0.004362729 -0.006051114 -0.002843039 -0.002967877 0.006223209 0.001571712 0.006810296 -0.001565945 -0.000393814 0.000223085 -0.002777281 -0.008075086 0.003600713 0.002353456 0.005308524 -0.001744795 0.001664256 0.008427562 -0.002261378 -0.001821470 0.007795595 0.004889780 0.000480468 0.007450166 -0.005897399 0.003421249 -0.001476364 -0.001364384 -0.001620282 -0.007606300 0.002429505 -0.005543018 -0.006362609 0.003478837 0.002606212 0.002158676 0.074260027 0.011476645 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1270.10656273308 -1270.10652237283 0.000040360251 -1270.10652412549 -0.000001752658 -1270.10726072227 -0.000736596781 -1270.10728827256 -0.000027550285 -1270.10728329761 0.000004974943 -1270.10728858212 -0.000005284510 -1270.10728880184 -0.000000219719 -1270.10728880378 -0.000000001936 -1270.10728880430 -0.000000000519 -1270.10728880421 0.000000000088 -1270.10728880429 -0.000000000079 -1270.10728880 12 1.263853277331e+03 -8.550418120730e+03 3.221972599228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377806 IEndB= 377806 NGot= 498073600 MDV= 497831115 LenX= 497831115 LenY= 497712338 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. (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 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22.487537 22.518438 22.529985 22.568022 22.584283 22.601774 22.612025 22.613618 22.616606 22.636994 22.652684 22.663910 22.669018 22.672905 22.687371 22.693296 22.717408 22.727623 22.751236 22.757097 22.791995 41.522976 41.530501 41.540708 41.543002 41.562812 29.117124 29.115554 29.116687 29.116244 29.117273 15.958199 15.955703 15.955554 15.956624 15.954277 15.959199 15.957681 15.956030 15.957065 15.955814 15.959233 15.955862 15.954307 15.957774 15.954102 15.954878 15.956872 15.956716 15.955641 15.955208 15.956292 15.956544 15.955241 2.482351 2.241565 2.644922 2.633229 2.804544 1.376907 1.367889 1.450093 1.483033 1.436064 1.621410 1.501269 1.503077 1.455024 1.482939 1.684946 1.427145 1.437807 1.454430 1.460825 1.599971 1.367556 1.587158 1.308246 1.377362 1.468938 1.274626 1.403734 1.513670 1.352174 1.279004 1.220661 1.379550 1.228723 1.235558 1.201510 1.343776 1.335482 1.158847 1.562364 1.392442 1.330452 1.430841 1.492907 1.279919 1.312037 1.496309 1.277425 1.391089 1.211493 1.260050 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2.919425 2.935973 2.976737 3.057257 3.055462 3.274629 3.246139 3.227245 3.544334 5.046711 3.640775 5.150080 5.256784 4.978798 4.924891 57.417835 57.410349 57.421435 57.411903 57.414050 57.414532 57.406807 57.405252 57.391075 57.402071 57.392615 57.406571 57.399838 57.391732 57.376474 57.394476 57.383185 57.382295 57.399594 57.394344 57.401648 57.393738 57.403559 105.842217 105.845309 105.845981 105.843507 105.842475 1.263853277331D+03 PT29925.900S Mon Jan 8 09:56:56 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13254 0.85902 0.96532 0.95633 1.35247 1.01885 1.01044 0.43952 0.24285 0.26966 1.13247 0.85917 0.97338 0.85828 1.28809 1.13218 0.97347 0.37515 0.25501 0.32052 1.13249 0.85916 0.97516 0.86270 1.12124 1.19307 1.07469 0.33042 0.38972 0.23722 1.13228 0.85935 0.94317 0.89059 1.01776 1.18047 1.27022 0.16994 0.35577 0.41508 1.13248 0.85920 0.97424 0.84584 1.23071 1.09863 1.06951 0.41170 0.35855 0.23940 1.17430 0.81378 0.71998 0.54788 0.85162 0.88054 0.87105 -0.04901 -0.01546 -0.13456 1.17427 0.81390 0.71350 0.64978 0.87908 0.84695 0.91476 0.05108 0.03187 0.13072 1.17424 0.81364 0.75961 0.46079 0.94732 0.90261 0.76659 0.03389 -0.06696 0.01240 1.17430 0.81397 0.75811 0.56135 0.97042 0.87099 0.76139 0.16715 0.05039 0.07904 1.17426 0.81389 0.71888 0.58529 0.86690 0.85761 0.91375 0.02170 0.03506 0.12710 1.17420 0.81414 0.72394 0.62918 0.86057 0.91072 0.93117 0.07192 0.16291 0.27815 1.17432 0.81382 0.71545 0.67386 0.87280 0.85738 0.89849 0.05476 0.09536 0.17292 1.17437 0.81384 0.71344 0.59278 0.84377 0.86547 0.85805 -0.05436 -0.05883 -0.17607 1.17420 0.81396 0.72094 0.70376 0.87107 0.91778 0.92251 0.12578 0.16771 0.27035 1.17430 0.81401 0.71926 0.57594 0.86372 0.86703 0.90042 -0.00153 0.00664 0.10915 1.17423 0.81410 0.72054 0.64703 0.88404 0.88836 0.91205 0.09423 0.16744 0.22082 1.17465 0.81361 0.79070 0.39076 0.90091 0.86801 0.67753 0.02963 0.09082 0.14260 1.17418 0.81420 0.72012 0.73511 0.93774 0.93785 0.85853 0.22737 0.26568 0.14145 1.17423 0.81410 0.71926 0.65061 0.87399 0.89619 0.91601 0.09544 0.16556 0.21564 1.17454 0.81365 0.79254 0.35479 0.82105 0.83259 0.84400 0.12995 0.11713 0.06015 1.17424 0.81408 0.71843 0.67674 0.85891 0.91706 0.90559 0.05973 0.19743 0.23135 1.17422 0.81406 0.71995 0.66076 0.87611 0.89566 0.92134 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0.50884 0.24885 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 58 59 60 O 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 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 -0.247001 -0.167723 -0.175867 -0.234618 -0.220255 0.339884 -0.205922 0.195866 -0.207122 -0.114450 -0.556898 -0.329134 0.427548 -0.688060 -0.028943 -0.522850 0.120779 -0.812221 -0.521039 0.059613 -0.553558 -0.571361 -0.892812 -0.517467 0.021496 -0.780513 0.258709 -0.766433 0.268809 0.263127 0.273301 0.233294 0.238964 0.244250 0.263311 0.249528 0.203651 0.224454 0.215654 0.243014 0.245887 0.241377 0.207945 0.222149 0.207756 0.268810 0.212184 0.230380 0.218529 0.268153 0.231524 0.223138 0.249249 0.230778 0.266584 0.252466 0.258272 0.244488 0.247015 0.242309 0.00000 -10.02379 -10.00770 -9.99128 -9.98044 -9.97872 -9.95151 -9.93792 -9.92093 -9.91850 -9.91812 -9.91595 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 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 58 H 1S 2S 59 H 1S 2S 60 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13273 0.85889 0.97606 0.97874 1.35605 1.01752 0.93217 0.46733 0.27633 0.28980 1.13253 0.85913 0.97510 0.87254 1.26323 1.11862 0.98809 0.38747 0.28913 0.30782 1.13255 0.85912 0.97712 0.87116 1.30702 1.04261 1.01325 0.42863 0.26924 0.30133 1.13242 0.85925 0.95029 0.91157 0.98645 1.22397 1.20072 0.17883 0.43621 0.39335 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0.24698 0.50731 0.26806 0.50694 0.24711 0.50706 0.21633 0.51524 0.29530 0.51634 0.26810 0.51346 0.28129 0.51272 0.27362 0.50566 0.21291 0.51280 0.24818 0.51410 0.28493 0.51445 0.27137 0.51398 0.28704 0.51111 0.21969 0.51308 0.28266 0.51265 0.26406 0.51465 0.27511 0.50753 0.22191 0.51441 0.26272 0.51306 0.26968 0.51273 0.25567 0.51249 0.25056 0.50611 0.26170 0.50012 0.22811 0.50541 0.24187 0.50276 0.25018 0.50467 0.24916 0.50549 0.25057 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 58 59 60 O 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 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 -0.285611 -0.193673 -0.202032 -0.273068 -0.253244 0.286579 -0.147430 0.232777 -0.174300 -0.131365 -0.558603 -0.290243 0.395161 -0.659647 -0.012682 -0.501342 0.134627 -0.814700 -0.506449 0.083493 -0.528184 -0.554585 -0.865342 -0.476792 0.024467 -0.767295 0.285799 -0.763817 0.262323 0.238649 0.260619 0.228418 0.241714 0.224634 0.245951 0.276615 0.189467 0.215566 0.205251 0.213652 0.281426 0.239012 0.200973 0.214189 0.198982 0.269201 0.204260 0.223287 0.210243 0.270562 0.222876 0.217259 0.231593 0.236949 0.232183 0.271770 0.252716 0.247053 0.246171 0.243935 0.00000 -8.69047770e-01 -2.31485636e+00 -1.74209471e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2089 -5.8838 -0.4428 6.3003 -159.6177 -176.5753 -175.6642 7.9153 -14.0846 4.0236 11.0014 -5.9562 -5.0451 7.9153 -14.0846 4.0236 -77.1927 -83.3392 0.5713 -1.1999 -113.3808 -57.7161 -25.2061 -19.0873 22.6430 -46.3883 -15229.7119 -2053.7712 -1041.7569 294.4348 -593.7101 301.1278 92.7443 213.1771 63.0213 -3294.2413 -3277.2719 -505.5151 -32.7397 3.9920 22.9750 0 -1270.1072888 5.006E-9 2.79E-5 8.1792346,-4.4283143,-3.7509202,5.8848277,-10.4715506,2.9914193 C01 [X(C23H32O5)] -0.8690478 -2.3148564 -0.1742095 @ -0.000049459 -0.000043744 0.000114704 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-0.000003381 -0.000003486 -0.000001420 -0.000003016 0.000009928 0.000001320 -0.000000477 -0.000007064 0.000003751 -0.000009823 -0.000002971 0.000012461 0.000010587 -0.000001108 0.000002844 -0.000000422 -0.000001002 -0.000000597 -0.000004811 0.000005886 0.000001510 0.000000414 -0.000005042 -0.000012688 0.000011479 0.000003316 -0.000003345 -0.000004913 0.000002014 0.000002616 -0.000002153 -0.000002853 -0.000001964 -0.000006631 -0.000003100 0.000012300 -0.000004240 0.000001287 0.000008012 -0.000000704 0.000000992 0.000006553 0.000004991 -0.000006602 0.000001710 -0.000006233 -0.000001273 0.000003349 0.000001582 -0.000001950 -0.000004332 -0.000004339 0.000001891 0.000003147 0.000000335 -0.000005996 0.000002143 -0.000004499 -0.000004774 0.000000749 0.000000205 -0.000000038 0.000006623 0.000002353 0.000001793 -0.000004296 0.000004798 0.000003381 -0.000000600 -0.000000848 0.000003227 -0.000007472 0.000001190 0.000000016 -0.000006847 0.000000130 0.000004105 -0.000007411 0.000002280 0.000005617 0.000020573 -0.000005473 -0.000004528 0.000034086 -0.000002148 0.000002033 0.000017515 0.000015536 0.000008399 0.000010678 0.000017323 -0.000006955 0.000003077 -0.000011018 0.000002386 -0.000016130 -0.000003243 356.24309999999974 AuxInfo=1/0/N:26,28,23,18,19,16,24,21,22,11,14,20,27,15,25,10,7,17,9,12,13,6,8,3,5,2,4,1/CRV:12.3,13.3,18.3,24.1,25.1,26.1/rA:60OO1O1OO1CCCCCCCCCCCC3CCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s1s8;s7;s7s9;s10;s12;s6;s13;s10;s2s12s14;s6;s15s16;s3s8;s13;s15;s13;s21;s4s22s24;s20;s4s5;s27;s7;s9;s10;s11;s11;s12;s14;s14;s15;s16;s16;s18;s18;s18;s19;s19;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s26;s26;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000227101 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C23H32O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 356.24309999999974 0 1 AuxInfo=1/0/N:26,28,23,18,19,16,24,21,22,11,14,20,27,15,25,10,7,17,9,12,13,6,8,3,5,2,4,1/CRV:12.3,13.3,18.3,24.1,25.1,26.1/rA:60OO1O1OO1CCCCCCCCCCCC3CCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s1s8;s7;s7s9;s10;s12;s6;s13;s10;s2s12s14;s6;s15s16;s3s8;s13;s15;s13;s21;s4s22s24;s20;s4s5;s27;s7;s9;s10;s11;s11;s12;s14;s14;s15;s16;s16;s18;s18;s18;s19;s19;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s26;s26;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26286.inp" -scrdir="/scratch/" chk=000227101-Freq.chk nprocshared=4 mem=3GB #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 000227101 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 16 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 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 15.9949146 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 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 0 0 0 0 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 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 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| 0.000901 0.000168 0.136249 0.022339 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.229685e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2794.4848698498 344 800 344 105 105 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 60 60 60 1.00e+00 60 T C23H32O5 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 0 0 0 356.24309999999974 AuxInfo=1/0/N:26,28,23,18,19,16,24,21,22,11,14,20,27,15,25,10,7,17,9,12,13,6,8,3,5,2,4,1/CRV:12.3,13.3,18.3,24.1,25.1,26.1/rA:60OO1O1OO1CCCCCCCCCCCC3CCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s1s8;s7;s7s9;s10;s12;s6;s13;s10;s2s12s14;s6;s15s16;s3s8;s13;s15;s13;s21;s4s22s24;s20;s4s5;s27;s7;s9;s10;s11;s11;s12;s14;s14;s15;s16;s16;s18;s18;s18;s19;s19;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s26;s26;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5182013 0.0729695 0.0691162 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= 27028 NPrTT= 136144 LenC2= 21998 LenP2D= 67625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 6.79D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 317 317 318 320 320 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1269.46962107004 -1269.67476209362 -0.205141023580 -1269.81530533041 -0.140543236786 -1268.81878319959 0.996522130823 -1270.02409008621 -1.205306886623 -1270.10178061391 -0.077690527706 -1270.10685359682 -0.005072982904 -1270.10716958367 -0.000315986855 -1270.10722532358 -0.000055739903 -1270.10724371809 -0.000018394517 -1270.10709686290 0.000146855192 -1270.10713057496 -0.000033712062 -1270.10712707946 0.000003495506 -1270.10713083778 -0.000003758320 -1270.10713096772 -0.000000129945 -1270.10713097006 -0.000000002337 -1270.10713097061 -0.000000000546 -1270.10713097073 -0.000000000123 -1270.10713097071 0.000000000025 -1270.10713097 19 1.263854105375e+03 -8.550419024166e+03 3.221972917970e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378382 IEndB= 378382 NGot= 402653184 MDV= 402410123 LenX= 402410123 LenY= 402291346 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= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 402652236 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 970000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 2.51D-14 1.00D-09 XBig12= 2.97D+02 4.72D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.51D-14 1.00D-09 XBig12= 1.24D+02 1.68D+00. 180 vectors produced by pass 2 Test12= 2.51D-14 1.00D-09 XBig12= 2.63D-01 3.78D-02. 180 vectors produced by pass 3 Test12= 2.51D-14 1.00D-09 XBig12= 1.00D-04 6.65D-04. 107 vectors produced by pass 4 Test12= 2.51D-14 1.00D-09 XBig12= 6.97D-09 5.15D-06. 14 vectors produced by pass 5 Test12= 2.51D-14 1.00D-09 XBig12= 6.29D-13 7.12D-08. 3 vectors produced by pass 6 Test12= 2.51D-14 1.00D-09 XBig12= 1.21D-15 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 847 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.235 -2.985 231.007 6.041 -2.494 196.769 406.156 -11.830 442.236 10.011 -21.832 412.801 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11902.800S Mon Jan 8 10:46:53 2018 -18.79576 -18.79514 -18.77074 -18.75781 -18.75290 -10.02378 -10.00769 -9.99127 -9.98044 -9.97871 -9.95152 -9.93790 -9.92092 -9.91850 -9.91810 -9.91595 -9.91507 -9.90660 -9.90541 -9.90461 -9.90360 -9.90275 -9.89701 -9.89472 -9.89052 -9.88974 -9.88599 -9.87553 -0.99690 -0.98983 -0.96431 -0.95382 -0.92098 -0.79740 -0.77510 -0.73573 -0.71723 -0.70407 -0.69787 -0.69169 -0.67037 -0.66201 -0.64301 -0.62983 -0.62075 -0.61368 -0.57572 -0.56173 -0.55494 -0.54645 -0.52719 -0.50883 -0.49293 -0.48822 -0.47540 -0.47330 -0.44886 -0.43558 -0.43349 -0.42858 -0.42410 -0.42087 -0.41499 -0.41153 -0.40772 -0.40620 -0.40187 -0.39292 -0.38454 -0.38315 -0.38055 -0.37765 -0.37246 -0.36773 -0.36179 -0.35772 -0.35405 -0.35356 -0.34614 -0.34354 -0.33963 -0.33284 -0.33109 -0.32959 -0.32710 -0.31952 -0.31771 -0.31400 -0.31235 -0.30793 -0.30580 -0.29608 -0.29118 -0.28977 -0.28097 -0.27699 -0.27617 -0.27136 -0.26166 -0.25617 -0.24217 -0.24020 -0.21938 -0.21244 -0.19473 -0.09188 -0.07110 -0.03869 0.02021 0.04020 0.05486 0.06381 0.06987 0.07505 0.07617 0.07837 0.08264 0.08973 0.09528 0.09908 0.10800 0.11206 0.11283 0.11739 0.12037 0.12245 0.12459 0.12629 0.13126 0.13365 0.13566 0.13755 0.13924 0.14537 0.14845 0.15087 0.15651 0.15904 0.16197 0.16317 0.16932 0.17330 0.17381 0.17807 0.17970 0.18031 0.18253 0.18830 0.19212 0.19447 0.19815 0.19929 0.20397 0.20623 0.20923 0.21142 0.21315 0.22072 0.22320 0.22998 0.23463 0.23882 0.24008 0.24404 0.24954 0.25125 0.25630 0.26368 0.26552 0.26935 0.27246 0.27329 0.28135 0.28592 0.29001 0.29273 0.29547 0.30247 0.30588 0.31903 0.32840 0.33570 0.34135 0.34588 0.35068 0.35292 0.35905 0.36049 0.36495 0.37410 0.37922 0.38317 0.38712 0.39461 0.39769 0.40058 0.40998 0.41652 0.42253 0.42980 0.43707 0.44244 0.44772 0.45228 0.45385 0.46785 0.47153 0.47398 0.47824 0.48627 0.49347 0.50220 0.50698 0.51033 0.51665 0.51861 0.52479 0.53282 0.54177 0.54583 0.55700 0.56696 0.56995 0.57424 0.58155 0.58375 0.59340 0.59746 0.61777 0.63252 0.63629 0.64710 0.65066 0.66681 0.67152 0.70303 0.71275 0.74039 0.74963 0.75987 0.76908 0.78350 0.79377 0.81234 0.83176 0.84366 0.84509 0.84936 0.85635 0.86158 0.86936 0.87640 0.88394 0.88656 0.89064 0.89753 0.90570 0.92108 0.93058 0.93327 0.94280 0.95938 0.96286 0.98328 1.00036 1.00760 1.02242 1.02642 1.03302 1.04125 1.04749 1.05902 1.07022 1.07958 1.08510 1.08995 1.09381 1.10407 1.10614 1.11359 1.12192 1.13499 1.14033 1.15219 1.16533 1.17619 1.18893 1.19501 1.20242 1.20692 1.21238 1.22284 1.23532 1.24625 1.25920 1.26315 1.27055 1.28196 1.29227 1.32204 1.33114 1.33688 1.37326 1.42015 1.43738 1.44896 1.47603 1.50668 1.52809 1.61900 1.65293 1.65845 1.67796 1.72223 1.74839 1.80309 22.36925 22.38480 22.48754 22.51844 22.52999 22.56803 22.58429 22.60178 22.61202 22.61362 22.61661 22.63699 22.65269 22.66392 22.66903 22.67291 22.68737 22.69331 22.71742 22.72762 22.75124 22.75711 22.79200 41.52298 41.53051 41.54071 41.54301 41.56282 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 58 59 60 O 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 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 -0.285582 -0.193820 -0.202106 -0.273094 -0.253282 0.287453 -0.147461 0.232628 -0.174310 -0.131808 -0.558511 -0.289903 0.395117 -0.660043 -0.012564 -0.501345 0.134818 -0.814986 -0.506346 0.083504 -0.528103 -0.554592 -0.865179 -0.476971 0.024426 -0.767286 0.285874 -0.763792 0.262271 0.238670 0.260735 0.228370 0.241697 0.224499 0.245981 0.276651 0.189487 0.215525 0.205230 0.213654 0.281422 0.238989 0.200943 0.214164 0.198970 0.269168 0.204274 0.223240 0.210198 0.270509 0.222852 0.217359 0.231642 0.236969 0.232192 0.271754 0.252710 0.247045 0.246164 0.243925 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O 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 C C -0.285582 -0.193820 -0.202106 -0.273094 -0.253282 0.287453 0.114811 0.232628 0.064360 0.128928 -0.088445 -0.065404 0.395117 -0.137410 0.176923 -0.080590 0.134818 -0.080922 -0.091239 0.083504 -0.059964 -0.127077 -0.161621 -0.027969 0.261395 -0.010630 0.285874 -0.026658 0.00000 -7.99995368e-01 2.28586987e+00 5.27938981e-01 3.22235300e+02 -2.98522270e+00 2.31007268e+02 6.04116692e+00 -2.49379219e+00 1.96768555e+02 -16.4031 -11.4730 -2.5624 -0.0010 -0.0007 -0.0004 2.3208 23.0267 27.4678 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.2180 22.9794 27.1562 33.9933 57.3561 60.4605 64.4161 86.8716 93.9134 114.1837 122.9659 142.9965 152.5085 159.4864 186.8490 194.3656 196.7419 219.8537 240.2040 251.3549 262.5962 269.7133 278.1618 292.3111 305.0523 316.4155 318.3925 340.7512 361.0951 376.6878 390.7217 402.0868 413.9929 430.4048 436.9806 456.1803 459.4131 473.2312 492.0631 504.7769 519.2137 531.2557 556.6889 567.5832 574.8400 598.1000 614.5179 631.4954 637.9879 675.2079 703.2590 726.9378 773.3006 792.2508 792.9658 804.5139 826.6367 831.5469 854.7881 879.4930 891.0850 904.0412 916.0905 921.5536 937.8005 940.9897 943.4967 956.5807 966.2574 970.8904 984.5325 997.8174 999.3276 1009.2479 1014.5028 1026.4133 1029.0944 1041.0243 1042.9831 1048.4842 1061.7014 1075.6486 1085.1022 1105.6071 1113.0060 1119.8825 1131.4699 1140.8730 1143.9913 1147.8178 1164.4620 1170.8524 1185.2177 1189.8976 1202.9914 1205.4437 1210.1763 1221.2197 1236.7566 1244.2560 1250.2044 1252.7366 1259.7543 1270.2388 1282.3228 1284.2838 1295.5412 1300.7404 1308.9397 1315.5626 1322.4384 1328.6115 1336.3466 1338.0377 1346.0930 1349.6845 1351.7097 1358.6808 1359.4406 1370.7013 1371.6703 1382.2220 1388.8497 1396.9968 1435.9250 1449.0542 1449.8374 1453.3581 1455.0271 1457.2151 1460.9041 1464.5220 1466.3114 1473.2704 1473.3759 1484.2097 1493.2292 1497.6762 1500.4292 1609.0291 1614.1694 1642.8413 2893.9952 2908.8462 2949.1234 2953.9194 2972.1547 2972.6573 2982.8221 2989.9944 2990.8848 2993.0239 2993.3584 2995.8985 3000.1215 3000.5369 3005.8323 3007.9693 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