Gaussian 09 GINC-KIMIK2133 CBGUSER 000078596 EM64L-G09RevD.01 13-Jun-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 268.2273999999999 0 1 AuxInfo=1/0/N:21,22,17,18,19,20,13,14,15,16,5,6,7,8,11,12,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/rA:60NNCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;;;s1s9;s2s10;s9;s9;s10;s10;s13;s14;s15;s16;s17s18;s19s20;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15271.inp" -scrdir="/scratch/" chk=000078596.chk nprocshared=8 mem=31GB #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 000078596 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 14 14 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 1 1 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 3 11 39 4 12 40 5 6 23 7 8 24 7 25 26 8 27 28 29 30 31 32 11 13 14 33 12 15 16 34 35 36 37 38 17 41 42 18 43 44 19 45 46 20 47 48 21 49 50 21 51 52 22 53 54 22 55 56 57 58 59 60 1.4626 1.4548 1.02 1.4624 1.4544 1.0201 1.5327 1.5333 1.0992 1.5333 1.5327 1.0992 1.5293 1.0972 1.0982 1.5292 1.0982 1.0954 1.095 1.098 1.0981 1.0971 1.5275 1.5347 1.5346 1.0994 1.5276 1.5347 1.5347 1.0995 1.0956 1.0975 1.0977 1.0953 1.527 1.096 1.0978 1.5269 1.0976 1.0965 1.527 1.0965 1.0977 1.5269 1.0977 1.0961 1.5255 1.0971 1.0958 1.5255 1.0958 1.0969 1.5255 1.097 1.0958 1.5255 1.0958 1.097 1.0958 1.097 1.0958 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 11 4 4 12 1 1 1 5 5 6 2 2 2 7 7 8 3 3 3 7 7 25 3 3 3 8 8 27 4 4 4 5 5 29 4 4 4 6 6 31 11 11 11 13 13 14 12 12 12 15 15 16 1 1 1 9 9 35 2 2 2 10 10 37 9 9 9 17 17 41 9 9 9 18 18 43 10 10 10 19 19 45 10 10 10 20 20 47 13 13 13 21 21 49 14 14 14 21 21 51 15 15 15 22 22 53 16 16 16 22 22 55 17 17 17 18 18 57 19 19 19 20 20 59 1 1 1 2 2 2 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 22 22 22 11 39 39 12 40 40 5 6 23 6 23 23 7 8 24 8 24 24 7 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 13 14 33 14 33 33 15 16 34 16 34 34 9 35 36 35 36 36 10 37 38 37 38 38 17 41 42 41 42 42 18 43 44 43 44 44 19 45 46 45 46 46 20 47 48 47 48 48 21 49 50 49 50 50 21 51 52 51 52 52 22 53 54 53 54 54 22 55 56 55 56 56 18 57 58 57 58 58 20 59 60 59 60 60 110.7706 109.8264 108.7136 110.7311 109.7959 108.8728 109.745 110.5489 109.7812 111.1491 106.6305 108.8996 110.5558 109.7599 109.6571 111.1217 108.9167 106.7441 111.38 110.2572 110.1854 108.9801 109.0757 106.8431 111.3718 110.068 111.3297 109.1012 108.0612 106.7655 111.3531 111.5541 110.0839 107.7782 109.1225 106.8005 111.352 110.1958 110.2501 109.0923 108.9919 106.8408 110.6786 110.6827 108.5026 110.8545 108.0847 107.9289 110.6748 110.6817 108.6181 110.8536 107.681 108.2225 111.1901 110.8803 110.157 108.4998 108.7136 107.2857 111.1826 109.7787 111.442 108.7198 108.3399 107.2561 111.6706 111.0487 109.9337 108.0134 109.1259 106.9036 111.667 109.9615 109.9521 109.0914 109.2217 106.82 111.6616 109.9876 109.924 109.1827 109.1325 106.8259 111.6636 109.9363 110.8488 109.1018 108.2974 106.8513 111.6519 109.4268 109.6511 109.4446 109.6193 106.9304 111.6496 109.6419 109.4159 109.6434 109.4454 106.9277 111.6578 109.4192 109.6378 109.4416 109.6445 106.9224 111.6526 109.6493 109.4251 109.6163 109.4443 106.9366 111.5827 109.6755 109.4158 109.6853 109.425 106.9431 111.5777 109.6798 109.4222 109.6815 109.4133 106.9535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 39 39 39 3 3 3 39 39 39 12 12 12 40 40 40 4 4 4 40 40 40 1 1 1 6 6 6 23 23 23 1 1 1 5 5 5 23 23 23 2 2 2 8 8 8 24 24 24 2 2 2 7 7 7 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 13 13 13 14 14 14 33 33 33 11 11 11 14 14 14 33 33 33 11 11 11 13 13 13 33 33 33 15 15 15 16 16 16 34 34 34 12 12 12 16 16 16 34 34 34 12 12 12 15 15 15 34 34 34 9 9 9 41 41 41 42 42 42 9 9 9 43 43 43 44 44 44 10 10 10 45 45 45 46 46 46 10 10 10 47 47 47 48 48 48 13 13 13 49 49 49 50 50 50 14 14 14 51 51 51 52 52 52 15 15 15 53 53 53 54 54 54 16 16 16 55 55 55 56 56 56 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 3 3 3 3 3 3 11 11 11 11 11 11 4 4 4 4 4 4 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 5 6 23 5 6 23 9 35 36 9 35 36 7 8 24 7 8 24 10 37 38 10 37 38 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 5 29 30 5 29 30 5 29 30 6 31 32 6 31 32 6 31 32 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 1 35 36 1 35 36 1 35 36 17 41 42 17 41 42 17 41 42 18 43 44 18 43 44 18 43 44 2 37 38 2 37 38 2 37 38 19 45 46 19 45 46 19 45 46 20 47 48 20 47 48 20 47 48 21 49 50 21 49 50 21 49 50 21 51 52 21 51 52 21 51 52 22 53 54 22 53 54 22 53 54 22 55 56 22 55 56 22 55 56 18 57 58 18 57 58 18 57 58 17 57 58 17 57 58 17 57 58 20 59 60 20 59 60 20 59 60 19 59 60 19 59 60 19 59 60 157.4903 -79.5579 40.603 37.3907 160.3424 -79.4967 179.8595 59.0545 -59.5525 -59.3785 179.8164 61.2094 76.6433 -160.4249 -43.4636 -163.1038 -40.1719 76.7894 -179.9236 59.7364 -58.9432 59.2742 -61.0658 -179.7455 177.745 -61.1379 56.5559 55.1483 176.2654 -66.0408 -63.4076 57.7095 175.4034 -177.2932 -56.157 62.0287 -55.1618 65.9743 -175.84 62.019 -176.8448 -58.6591 177.3872 -62.1543 56.2257 55.251 175.7095 -65.9105 -62.063 58.3955 176.7755 -177.8657 -56.6672 61.0259 -55.2685 65.93 -176.3769 63.3614 -175.4402 -57.7471 -55.3211 -177.9773 66.4004 -177.1814 60.1625 -55.4599 66.5136 -56.1425 -171.7649 55.3504 -66.4903 177.1916 -66.3489 171.8104 55.4923 177.9287 56.0879 -60.2302 -55.6641 66.5312 -177.0993 -178.9773 -56.782 59.5875 62.773 -175.0317 -58.6622 -177.8228 61.549 -56.5484 -54.6088 -175.2371 66.6655 63.4864 -57.1419 -175.2393 177.8302 56.5828 -60.7639 54.6187 -66.6288 176.0245 -63.5713 175.1813 57.8346 -175.6719 -54.708 61.5431 61.0193 -178.0167 -61.7657 -57.6584 63.3055 179.5565 -177.8256 60.7971 -56.5555 -54.6163 -175.9935 66.6538 63.5903 -57.7869 -175.1395 177.8316 56.5906 -61.3211 54.6262 -66.6148 175.4735 -63.251 175.508 57.5963 54.7681 -66.5504 176.4602 177.1532 55.8347 -61.1546 -66.9738 171.7078 54.7184 -54.7907 -176.5056 66.5199 66.9603 -54.7545 -171.7291 -176.6187 61.6664 -55.3081 54.7781 -66.5354 176.497 176.6207 55.3072 -61.6604 -66.9501 171.7364 54.7688 -54.7911 -176.4787 66.5264 66.9331 -54.7546 -171.7495 -177.1139 61.1984 -55.7965 -54.4505 -176.1969 66.7907 66.8577 -54.8887 -171.9012 -176.161 62.0926 -54.9199 54.4611 176.2018 -66.7747 176.1751 -62.0841 54.9393 -66.8324 54.9084 171.9318 -54.4533 -176.1945 66.7742 66.8472 -54.8941 -171.9254 -176.1684 62.0904 -54.9409 54.4593 176.1996 -66.7733 176.166 -62.0937 54.9334 -66.847 54.8932 171.9203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 21736 NPrTT= 106606 LenC2= 16275 LenP2D= 49464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.17D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 360 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00413 0.00445 0.00551 0.00553 0.00559 0.00581 0.00586 0.00609 0.00671 0.00683 0.00710 0.00872 0.00955 0.01029 0.01858 0.01889 0.01902 0.01925 0.01945 0.02026 0.02306 0.02703 0.03546 0.03574 0.03694 0.03709 0.03782 0.03916 0.03924 0.03929 0.04139 0.04160 0.04189 0.04292 0.04392 0.04564 0.04628 0.04781 0.04809 0.04839 0.04851 0.04853 0.04869 0.04903 0.04905 0.04928 0.05067 0.05123 0.05505 0.05513 0.05519 0.05549 0.05622 0.05629 0.05642 0.05667 0.06031 0.06047 0.06108 0.06139 0.06480 0.06624 0.07109 0.08008 0.08101 0.08115 0.08118 0.08128 0.08150 0.08158 0.08167 0.08172 0.08186 0.08199 0.08215 0.08232 0.08270 0.08347 0.08393 0.08649 0.08820 0.08878 0.08954 0.09270 0.09292 0.11814 0.12048 0.12063 0.12066 0.12116 0.12135 0.12167 0.12816 0.12883 0.13274 0.14518 0.14848 0.15320 0.15814 0.15917 0.16416 0.17634 0.17925 0.18029 0.20274 0.20823 0.20968 0.22120 0.22361 0.25311 0.26459 0.27574 0.27660 0.27730 0.27774 0.28029 0.28131 0.28176 0.28362 0.28510 0.29030 0.29380 0.29486 0.29540 0.29578 0.29633 0.29731 0.29898 0.30002 0.30725 0.30956 0.33489 0.33749 0.33765 0.33785 0.33860 0.33883 0.33892 0.33899 0.33919 0.33934 0.33942 0.33944 0.33973 0.33992 0.33997 0.34009 0.34014 0.34020 0.34021 0.34024 0.34029 0.34046 0.34073 0.34110 0.34131 0.34141 0.34146 0.34149 0.34152 0.34159 0.34161 0.34180 0.34197 0.34222 0.34251 0.35476 0.36664 0.37460 0.37765 0.40275 0.44301 0.44429 RFO step: Lambda=-2.27808780D-08. 1 2 0.00063772 0.00000027 0.00000010 0.00000001 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 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 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 2.80421 2.79954 1.94989 2.80447 2.79761 1.94871 2.92064 2.92608 2.12400 2.92777 2.92208 2.12227 2.92098 2.09712 2.09594 2.92089 2.09408 2.09096 2.09117 2.09399 2.09641 2.09704 2.91981 2.92907 2.93031 2.10825 2.92156 2.92898 2.92768 2.10756 2.09378 2.12029 2.11875 2.09294 2.92251 2.08882 2.10023 2.92402 2.09997 2.09520 2.92540 2.09554 2.10002 2.92207 2.10086 2.08892 2.92515 2.09839 2.09314 2.92511 2.09328 2.09797 2.92555 2.09805 2.09339 2.92484 2.09326 2.09828 2.09325 2.09800 2.09333 2.09797 2.01913 1.92495 1.92171 2.03403 1.93257 1.92672 1.91295 1.94294 1.93949 1.91250 1.87931 1.87519 1.93717 1.90651 1.94580 1.91486 1.87885 1.87956 1.94958 1.91708 1.88868 1.91466 1.92510 1.86677 1.94286 1.88235 1.92771 1.93160 1.90965 1.86816 1.94738 1.92695 1.87963 1.91184 1.92894 1.86726 1.95673 1.88586 1.91554 1.92138 1.91516 1.86682 1.95817 1.93569 1.88416 1.92611 1.88105 1.87542 1.94298 1.95046 1.88427 1.92640 1.87552 1.88106 1.95237 1.89673 1.95498 1.89568 1.90146 1.85946 1.94684 1.96205 1.89327 1.90543 1.89490 1.85810 1.94976 1.91181 1.89256 1.94046 1.90606 1.86041 1.95335 1.89805 1.92022 1.90490 1.92154 1.86337 1.95066 1.92172 1.89926 1.92139 1.90542 1.86309 1.95195 1.89233 1.90704 1.90488 1.94280 1.86199 1.94294 1.90686 1.92145 1.90434 1.92377 1.86257 1.94420 1.92099 1.90505 1.92458 1.90391 1.86316 1.94648 1.90403 1.92092 1.90331 1.92412 1.86289 1.94136 1.92214 1.90696 1.92409 1.90482 1.86265 1.93942 1.92728 1.90300 1.92357 1.90382 1.86499 1.93956 1.92267 1.90420 1.92781 1.90312 1.86471 2.90042 -1.26410 0.82537 0.70531 2.82398 -1.36974 -3.08823 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-0.00009 -0.00011 -0.00008 -0.00058 -0.00050 -0.00042 -0.00050 -0.00043 -0.00035 -0.00049 -0.00041 -0.00034 0.00045 0.00041 0.00046 0.00026 0.00022 0.00027 0.00035 0.00031 0.00036 -0.00032 -0.00033 -0.00028 -0.00016 -0.00018 -0.00013 -0.00028 -0.00030 -0.00025 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00009 -0.00010 -0.00009 -0.00003 -0.00004 -0.00006 -0.00003 -0.00003 -0.00005 0.00001 0.00000 -0.00002 -0.00012 -0.00011 -0.00011 -0.00015 -0.00015 -0.00014 -0.00011 -0.00011 -0.00010 -0.00004 -0.00002 -0.00004 -0.00003 -0.00001 -0.00003 -0.00005 -0.00003 -0.00006 -0.00005 -0.00007 -0.00007 -0.00001 -0.00003 -0.00004 -0.00006 -0.00008 -0.00009 0.00010 0.00012 0.00012 0.00012 0.00014 0.00014 0.00012 0.00014 0.00014 -0.00013 -0.00016 -0.00014 -0.00014 -0.00017 -0.00015 -0.00014 -0.00017 -0.00015 0.00019 0.00021 0.00021 0.00016 0.00018 0.00018 0.00015 0.00017 0.00017 2.80433 2.79957 1.94992 2.80461 2.79774 1.94873 2.92067 2.92605 2.12397 2.92776 2.92205 2.12221 2.92095 2.09712 2.09593 2.92090 2.09409 2.09094 2.09116 2.09398 2.09642 2.09703 2.91981 2.92899 2.93037 2.10825 2.92154 2.92904 2.92764 2.10752 2.09377 2.12027 2.11872 2.09293 2.92252 2.08883 2.10024 2.92403 2.09996 2.09519 2.92540 2.09553 2.10002 2.92204 2.10088 2.08893 2.92513 2.09841 2.09313 2.92510 2.09327 2.09797 2.92553 2.09806 2.09337 2.92484 2.09324 2.09829 2.09325 2.09800 2.09333 2.09798 2.01907 1.92478 1.92162 2.03386 1.93252 1.92657 1.91289 1.94295 1.93951 1.91244 1.87934 1.87524 1.93710 1.90651 1.94572 1.91486 1.87893 1.87964 1.94958 1.91709 1.88866 1.91463 1.92516 1.86674 1.94286 1.88236 1.92776 1.93159 1.90963 1.86814 1.94745 1.92692 1.87957 1.91185 1.92894 1.86727 1.95680 1.88582 1.91553 1.92136 1.91515 1.86683 1.95813 1.93567 1.88421 1.92613 1.88106 1.87540 1.94290 1.95031 1.88436 1.92647 1.87558 1.88107 1.95237 1.89668 1.95501 1.89566 1.90146 1.85949 1.94680 1.96205 1.89322 1.90558 1.89480 1.85815 1.94981 1.91180 1.89258 1.94044 1.90607 1.86037 1.95335 1.89805 1.92017 1.90492 1.92157 1.86337 1.95070 1.92165 1.89923 1.92144 1.90543 1.86310 1.95200 1.89232 1.90701 1.90487 1.94282 1.86197 1.94294 1.90690 1.92147 1.90433 1.92377 1.86254 1.94419 1.92101 1.90505 1.92458 1.90390 1.86316 1.94646 1.90404 1.92092 1.90331 1.92414 1.86288 1.94129 1.92214 1.90703 1.92411 1.90481 1.86263 1.93939 1.92729 1.90301 1.92359 1.90381 1.86498 1.93954 1.92268 1.90419 1.92784 1.90313 1.86470 2.90058 -1.26404 0.82552 0.70579 2.82436 -1.36927 -3.08874 1.10165 -0.94802 -0.89234 -2.98513 1.24839 1.29370 -2.87594 -0.80076 -2.76872 -0.65517 1.42001 -3.02525 1.11078 -0.93919 1.03424 -1.11291 3.12030 3.12126 -1.03332 0.99879 0.98442 3.11303 -1.13805 -1.05007 1.07854 3.11064 -3.09606 -0.97396 1.06205 -0.97723 1.14486 -3.10231 1.05985 -3.10125 -1.06523 3.06977 -1.08295 0.94996 0.96114 3.09161 -1.15867 -1.07964 1.05082 3.08373 -3.09032 -0.96995 1.05980 -0.96330 1.15707 -3.09636 1.07704 -3.08577 -1.05601 -0.99407 -3.13320 1.09685 -3.12410 1.01996 -1.03317 1.10717 -1.03196 -3.08509 0.98904 -1.11080 3.12232 -1.10414 3.07920 1.02913 3.12462 1.02478 -1.02529 -1.12535 0.96804 2.98691 2.99502 -1.19477 0.82409 0.94477 3.03817 -1.22615 -3.13398 0.99129 -1.03253 -0.96584 -3.12377 1.13560 1.07723 -1.08069 -3.10451 -3.14157 1.03575 -0.99938 0.96062 -1.14524 3.10282 -1.08595 3.09137 1.05624 -2.98587 -0.80684 1.21219 1.13442 -2.96973 -0.95070 -0.93121 1.24782 -3.01634 -3.13667 1.00527 -1.03107 -0.96033 -3.10157 1.14528 1.08655 -1.05469 -3.09103 3.14025 1.03911 -0.98388 0.96814 -1.13300 3.12720 -1.07534 3.10670 1.08372 0.97488 -1.12951 3.11364 3.11655 1.01215 -1.02788 -1.11865 3.06014 1.02010 -0.96314 -3.10347 1.14028 1.13872 -1.00161 -3.04104 -3.10454 1.03832 -1.00111 0.96272 -1.14075 3.10398 3.10408 1.00061 -1.03784 -1.13927 3.04044 1.00199 -0.97452 -3.11306 1.12952 1.11929 -1.01925 -3.05986 -3.11329 1.03136 -1.00925 -0.96145 -3.10160 1.13752 1.14446 -0.99570 -3.03976 -3.09888 1.04415 -0.99991 0.95498 3.09727 -1.14352 3.09325 -1.04764 0.99476 -1.14913 0.99316 3.03556 -0.95460 -3.09706 1.14438 1.14930 -0.99316 -3.03491 -3.09401 1.04671 -0.99504 0.95870 3.09818 -1.14091 3.09610 -1.04760 0.99649 -1.14665 0.99284 3.03693 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.003251 0.000638 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.046080e-08 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 3 11 39 4 12 40 5 6 23 7 8 24 7 25 26 8 27 28 29 30 31 32 11 13 14 33 12 15 16 34 35 36 37 38 17 41 42 18 43 44 19 45 46 20 47 48 21 49 50 21 51 52 22 53 54 22 55 56 57 58 59 60 1.4839 1.4815 1.0318 1.4841 1.4804 1.0312 1.5455 1.5484 1.124 1.5493 1.5463 1.1231 1.5457 1.1097 1.1091 1.5457 1.1081 1.1065 1.1066 1.1081 1.1094 1.1097 1.5451 1.55 1.5507 1.1156 1.546 1.5499 1.5493 1.1153 1.108 1.122 1.1212 1.1075 1.5465 1.1054 1.1114 1.5473 1.1113 1.1087 1.5481 1.1089 1.1113 1.5463 1.1117 1.1054 1.5479 1.1104 1.1076 1.5479 1.1077 1.1102 1.5481 1.1102 1.1078 1.5478 1.1077 1.1104 1.1077 1.1102 1.1077 1.1102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 11 4 4 12 1 1 1 5 5 6 2 2 2 7 7 8 3 3 3 7 7 25 3 3 3 8 8 27 4 4 4 5 5 29 4 4 4 6 6 31 11 11 11 13 13 14 12 12 12 15 15 16 1 1 1 9 9 35 2 2 2 10 10 37 9 9 9 17 17 41 9 9 9 18 18 43 10 10 10 19 19 45 10 10 10 20 20 47 13 13 13 21 21 49 14 14 14 21 21 51 15 15 15 22 22 53 16 16 16 22 22 55 17 17 17 18 18 57 19 19 19 20 20 59 1 1 1 2 2 2 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 22 22 22 11 39 39 12 40 40 5 6 23 6 23 23 7 8 24 8 24 24 7 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 13 14 33 14 33 33 15 16 34 16 34 34 9 35 36 35 36 36 10 37 38 37 38 38 17 41 42 41 42 42 18 43 44 43 44 44 19 45 46 45 46 46 20 47 48 47 48 48 21 49 50 49 50 50 21 51 52 51 52 52 22 53 54 53 54 54 22 55 56 55 56 56 18 57 58 57 58 58 20 59 60 59 60 60 115.6877 110.2915 110.1057 116.5413 110.7284 110.3931 109.6038 111.3222 111.1244 109.5784 107.6767 107.4405 110.9917 109.2349 111.4862 109.7134 107.6501 107.6909 111.7025 109.8408 108.2134 109.7018 110.3 106.958 111.3175 107.8507 110.4499 110.6724 109.4152 107.0379 111.5769 110.4062 107.695 109.5404 110.5204 106.986 112.1123 108.0519 109.7522 110.0872 109.7304 106.9609 112.1949 110.9068 107.9543 110.3582 107.7761 107.4537 111.3244 111.7529 107.9609 110.3745 107.4592 107.7766 111.8623 108.6744 112.0122 108.6142 108.9459 106.5394 111.5455 112.4173 108.4766 109.1729 108.5701 106.4614 111.713 109.5386 108.4358 111.1804 109.2093 106.5936 111.9188 108.7504 110.0204 109.1426 110.0958 106.763 111.7647 110.1065 108.8194 110.0876 109.1727 106.7474 111.8386 108.4226 109.2652 109.1413 111.3145 106.6843 111.3224 109.2552 110.0912 109.1107 110.2239 106.7177 111.3946 110.0645 109.1516 110.2701 109.0857 106.7509 111.525 109.0931 110.0605 109.0515 110.2442 106.7357 111.2317 110.1305 109.261 110.2422 109.138 106.7219 111.1203 110.4248 109.0341 110.2126 109.0811 106.856 111.1284 110.1611 109.1024 110.4554 109.0408 106.8403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 39 39 39 3 3 3 39 39 39 12 12 12 40 40 40 4 4 4 40 40 40 1 1 1 6 6 6 23 23 23 1 1 1 5 5 5 23 23 23 2 2 2 8 8 8 24 24 24 2 2 2 7 7 7 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 13 13 13 14 14 14 33 33 33 11 11 11 14 14 14 33 33 33 11 11 11 13 13 13 33 33 33 15 15 15 16 16 16 34 34 34 12 12 12 16 16 16 34 34 34 12 12 12 15 15 15 34 34 34 9 9 9 41 41 41 42 42 42 9 9 9 43 43 43 44 44 44 10 10 10 45 45 45 46 46 46 10 10 10 47 47 47 48 48 48 13 13 13 49 49 49 50 50 50 14 14 14 51 51 51 52 52 52 15 15 15 53 53 53 54 54 54 16 16 16 55 55 55 56 56 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 3 3 3 3 3 3 11 11 11 11 11 11 4 4 4 4 4 4 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 5 6 23 5 6 23 9 35 36 9 35 36 7 8 24 7 8 24 10 37 38 10 37 38 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 5 29 30 5 29 30 5 29 30 6 31 32 6 31 32 6 31 32 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 1 35 36 1 35 36 1 35 36 17 41 42 17 41 42 17 41 42 18 43 44 18 43 44 18 43 44 2 37 38 2 37 38 2 37 38 19 45 46 19 45 46 19 45 46 20 47 48 20 47 48 20 47 48 21 49 50 21 49 50 21 49 50 21 51 52 21 51 52 21 51 52 22 53 54 22 53 54 22 53 54 22 55 56 22 55 56 22 55 56 18 57 58 18 57 58 18 57 58 17 57 58 17 57 58 17 57 58 20 59 60 20 59 60 20 59 60 19 59 60 19 59 60 19 59 166.1818 -72.4275 47.2901 40.4114 161.8021 -78.4803 -176.9427 63.1465 -54.2896 -51.0776 -170.9884 71.5754 74.1209 -164.7789 -45.8822 -158.6151 -37.5149 81.3818 -173.3021 63.6847 -53.7692 59.2691 -63.7441 178.802 178.8347 -59.2036 57.2299 56.3997 178.3614 -65.2051 -60.1656 61.7961 178.2296 -177.3933 -55.8065 60.8482 -55.9877 65.5991 -177.7462 60.7265 -177.6866 -61.0319 175.897 -62.0381 54.4408 55.0789 177.1438 -66.3772 -61.8417 60.2231 176.7021 -177.0769 -55.588 60.7097 -55.2025 66.2864 -177.416 61.6925 -176.8186 -60.5209 -56.9574 -179.5197 62.8455 -178.999 58.4386 -59.1962 63.4341 -59.1282 -176.7631 56.6684 -63.6449 178.8943 -63.2614 176.4253 58.9645 179.026 58.7127 -58.7481 -64.4961 55.4501 171.1216 171.5822 -68.4716 47.1999 54.1118 174.0579 -70.2705 -179.5719 56.7877 -59.1709 -55.3449 -178.9852 65.0562 61.7151 -61.9252 -177.8839 -179.9914 59.3531 -57.2532 55.044 -65.6115 177.7822 -62.2155 177.129 60.5227 -171.0447 -46.1997 69.4777 65.0264 -170.1285 -54.4512 -53.3265 71.5185 -172.8041 -179.744 57.5738 -59.1023 -55.0374 -177.7196 65.6043 62.2349 -60.4473 -177.1234 179.9411 59.5553 -56.3559 55.4798 -64.906 179.1828 -61.5961 178.0181 62.1068 55.8584 -64.714 178.4 178.5668 57.9944 -58.8916 -64.0891 175.3385 58.4525 -55.1822 -177.8133 65.3366 65.2451 -57.386 -174.2361 -177.8775 59.4915 -57.3587 55.1666 -65.3536 177.8512 177.8596 57.3394 -59.4558 -65.2689 174.2109 57.4157 -55.8337 -178.3638 64.719 64.1318 -58.3984 -175.3156 -178.3753 59.0945 -57.8226 -55.0842 -177.7051 65.1793 65.5732 -57.0477 -174.1633 -177.5494 59.8298 -57.2858 54.7103 177.4536 -65.5254 177.2232 -60.0335 56.9875 -65.8472 56.8961 173.9171 -54.6867 -177.4388 65.5763 65.8578 -56.8943 -173.8792 -177.2661 59.9818 -57.0031 54.9185 177.5007 -65.381 177.3843 -60.0335 57.0848 -65.7066 56.8756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.2273999999999 AuxInfo=1/0/N:21,22,17,18,19,20,13,14,15,16,5,6,7,8,11,12,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/rA:60NNCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;;;s1s9;s2s10;s9;s9;s10;s10;s13;s14;s15;s16;s17s18;s19s20;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2644423 0.0618514 0.0611844 -9.89705 -9.88271 -9.88259 -9.87968 -9.87918 -9.87592 -9.87577 -9.87576 -9.87540 -9.87527 -9.87509 -9.87266 -9.87235 -9.87077 -9.87034 -9.86550 -9.86485 -0.83224 -0.82747 -0.75224 -0.74806 -0.73039 -0.68429 -0.67182 -0.66938 -0.66031 -0.65971 -0.63290 -0.58944 -0.57235 -0.55050 -0.53717 -0.53495 -0.52086 -0.51696 -0.50931 -0.49087 -0.48476 -0.48459 -0.43691 -0.43184 -0.41372 -0.41008 -0.40673 -0.40052 -0.39945 -0.39377 -0.38673 -0.38065 -0.38014 -0.37468 -0.37417 -0.37154 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0.39329 0.76591 1.02652 0.42034 0.54850 -0.54206 1.24782 -0.96142 0.24859 -0.53002 0.43958 -0.25118 -0.50667 -0.03623 0.10377 -0.03815 -0.02490 0.04152 0.24079 0.19455 0.30159 -0.03303 -0.12394 0.11100 -0.45513 -0.06723 -0.42308 0.06141 0.23198 -0.04904 -0.03779 -0.04595 0.03049 0.05020 -0.06204 0.02770 -0.00663 0.02936 -0.01627 -0.01601 -0.01849 -0.02695 0.03550 0.06780 0.04211 0.02507 0.03106 -0.03783 -0.02895 -0.00945 -0.01065 -0.00621 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 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 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 -0.0319 0.0185 0.0507 0.0626 -142.9637 -141.8716 -133.1882 -6.2963 3.4762 -0.3837 -3.6225 -2.5305 6.1530 -6.2963 3.4762 -0.3837 -1.8676 -0.1358 -0.4437 0.2246 -0.4548 0.0810 -0.1000 0.1098 0.0274 0.2742 -22826.2450 -899.7822 -604.4893 -61.2572 78.4638 6.1090 -9.9841 39.8602 0.4455 -3944.7223 -3759.7815 -256.1872 7.0161 -0.8642 -0.8964 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2273999999999 AuxInfo=1/0/N:21,22,17,18,19,20,13,14,15,16,5,6,7,8,11,12,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/rA:60NNCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;;;s1s9;s2s10;s9;s9;s10;s10;s13;s14;s15;s16;s17s18;s19s20;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2316937 0.0592387 0.0585719 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= 263 263 264 267 268 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 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= 21736 NPrTT= 106606 LenC2= 16013 LenP2D= 48697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.29D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 264 264 267 267 268 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -892.566516594318 -892.728812206859 -0.162295612541 -893.158644002376 -0.429831795517 -893.159705596724 -0.001061594348 -893.162187801441 -0.002482204716 -893.162259891826 -0.000072090385 -893.162272424672 -0.000012532847 -893.162502511962 -0.000230087290 -893.162502953994 -0.000000442032 -893.162502944942 0.000000009052 -893.162502978509 -0.000000033567 -893.162502978935 -0.000000000426 -893.162502978970 -0.000000000035 -893.162502979008 -0.000000000038 -893.162502979 14 8.896662325746e+02 -5.697252775464e+03 2.102688079178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471496. IVT= 285662 IEndB= 285662 NGot= 4160749568 MDV= 3194376961 LenX= 3194376961 LenY= 3194288904 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25331060e-02 7.26172560e-03 1.99310705e-02 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 7 7 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 1 1 1 1 -0.002982605 0.004678329 -0.004785603 0.003050664 -0.006570931 0.006015003 -0.005607624 0.014343500 0.002888664 0.005311185 -0.014419850 -0.002937177 -0.002526379 0.001748867 -0.003056864 -0.003876510 -0.000349270 -0.003167749 0.004449903 0.000582064 0.003264624 0.002569743 -0.001956110 0.002812949 -0.002191213 0.001523696 -0.008775373 0.001981191 -0.000578448 0.008896496 0.015023253 0.001602958 0.002182789 -0.015906240 -0.000634493 -0.004073287 0.003541712 0.005528402 0.004826680 0.000470100 -0.000879923 0.003923140 -0.000536014 0.000517873 -0.003504654 -0.002663169 -0.005367379 -0.004997543 0.001858441 0.001685192 -0.002636966 0.002897687 -0.003076742 -0.001607948 -0.002901291 0.003201340 0.001625997 -0.001585820 -0.001997659 0.002561271 0.005292082 0.001906207 0.000877957 -0.005135481 -0.001805734 -0.000852565 -0.003813724 -0.015029368 -0.000884169 0.004058413 0.015291579 0.001037580 0.003535487 -0.002194755 0.006980837 0.003763968 0.006723847 -0.001768400 0.003450578 0.006124832 0.002773098 0.006709862 -0.002755754 -0.002971788 -0.006878627 0.002763320 0.002876301 -0.003445001 -0.006233104 -0.002746214 -0.003879532 -0.006621247 0.001781921 -0.003556670 0.002158756 -0.007071154 0.001606974 0.000666939 0.009220234 -0.001166717 -0.001151663 -0.009160956 -0.002522752 0.001113280 -0.006505770 -0.000771528 -0.015842909 0.002275004 0.000326502 0.016236086 -0.001527629 0.002984268 -0.001712927 0.006192592 0.001558444 0.003948188 0.010713421 -0.001906815 -0.003372320 -0.010462089 -0.007886694 0.000439946 0.000892487 -0.002984549 -0.001484009 -0.007470634 -0.002586085 0.000138602 -0.007887133 -0.002461238 -0.007673291 0.002414775 0.002676721 0.007447009 -0.002701955 0.002388156 0.000314823 0.007973446 0.002617276 0.001980545 0.007680292 0.007646427 -0.000841446 -0.001121660 0.001520762 0.000933266 0.008145227 0.001249448 0.007701914 -0.001937516 0.005541493 -0.005531209 -0.002092802 0.001689032 -0.000049989 0.008055009 -0.001522936 -0.000269056 -0.008045668 -0.005510093 0.005636804 0.001798905 -0.001397257 -0.007637884 0.002197264 -0.001419111 -0.001254289 -0.008138346 0.008005926 0.002123230 0.000205922 -0.000834034 -0.000124704 -0.008165733 -0.008024463 -0.002106240 -0.000242067 0.000704472 0.000461310 0.008207527 0.016236086 0.005310566 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -893.180115357702 -893.180151688566 -0.000036330864 -893.180151486103 0.000000202463 -893.180151844847 -0.000000358743 -893.180151848309 -0.000000003462 -893.180151849567 -0.000000001258 -893.180151849630 -0.000000000063 -893.180151850 7 8.881819826548e+02 -5.636102483019e+03 2.073023105265e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471496. IVT= 285662 IEndB= 285662 NGot= 4160749568 MDV= 3194376961 LenX= 3194376961 LenY= 3194288904 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.967539 -13.967280 -9.915223 -9.914793 -9.905363 -9.905339 -9.890481 -9.888646 -9.885293 -9.884812 -9.882685 -9.882314 -9.882008 -9.881440 -9.881037 -9.880678 -9.880664 -9.879925 -9.879276 -9.878270 -9.873520 -9.871846 -0.816373 -0.811001 -0.745346 -0.740955 -0.723493 -0.679244 -0.666802 -0.662158 -0.655233 -0.654061 -0.631450 -0.586698 -0.569095 -0.546684 -0.535011 -0.533474 -0.517275 -0.513434 -0.506057 -0.488201 -0.483215 -0.481994 -0.430785 -0.425225 -0.407504 -0.406053 -0.402622 -0.397835 -0.395333 -0.387074 -0.382023 -0.377974 -0.377059 -0.371134 -0.369245 -0.367197 -0.351805 -0.337369 -0.330911 -0.324726 -0.319925 -0.319156 -0.318056 -0.316758 -0.307227 -0.304954 -0.300387 -0.292778 -0.290302 -0.286852 -0.285653 -0.282817 -0.280549 -0.277872 -0.264460 -0.262141 -0.261071 -0.252327 -0.246641 -0.245279 -0.244253 -0.242161 -0.159160 -0.157965 0.066700 0.082218 0.086620 0.095698 0.096663 0.099239 0.103411 0.105093 0.108467 0.111102 0.111640 0.116021 0.116567 0.121645 0.124251 0.129427 0.133933 0.134506 0.137958 0.143192 0.146630 0.153324 0.156871 0.160860 0.162002 0.166912 0.168643 0.175883 0.177621 0.185660 0.187108 0.188456 0.190401 0.193681 0.194107 0.198338 0.199918 0.200369 0.202536 0.204292 0.206176 0.208927 0.211969 0.213017 0.213796 0.215256 0.221300 0.222201 0.229469 0.230288 0.232222 0.237760 0.243340 0.245834 0.247506 0.254128 0.259748 0.260698 0.266687 0.268329 0.274822 0.288903 0.290303 0.303344 0.303831 0.306465 0.317754 0.321832 0.322353 0.324866 0.331079 0.334411 0.340795 0.343774 0.349815 0.351313 0.356670 0.365372 0.369020 0.374964 0.377938 0.379042 0.384478 0.385225 0.388097 0.393628 0.398688 0.403664 0.416637 0.427598 0.437753 0.441193 0.457273 0.461864 0.468439 0.477707 0.478247 0.478830 0.484478 0.486079 0.492536 0.503180 0.505952 0.515343 0.522385 0.531755 0.533247 0.533776 0.542758 0.551787 0.558633 0.569882 0.576491 0.644005 0.649577 0.673095 0.684315 0.692777 0.707393 0.720781 0.734410 0.764695 0.779967 0.781781 0.791194 0.822222 0.840686 0.849809 0.855482 0.858856 0.878973 0.909828 0.924983 0.938483 0.949810 0.964280 0.966159 0.971624 0.973775 0.985567 0.986869 1.004610 1.004939 1.018325 1.025339 1.035081 1.040613 1.043842 1.055467 1.071661 1.078796 1.085587 1.091346 1.092531 1.119254 1.121326 1.121931 1.123106 1.138370 1.156512 1.160824 1.171116 1.173543 1.179729 1.187440 1.188693 1.202950 1.207364 1.217697 1.230089 1.232956 1.242179 1.252180 1.253522 1.267384 1.281273 1.307017 1.360436 1.380710 1.409737 1.438508 1.450630 1.452855 1.461691 1.478640 1.517698 1.624478 1.685771 22.461851 22.480001 22.506712 22.577404 22.591644 22.607693 22.615269 22.617074 22.623937 22.658857 22.664838 22.676626 22.679655 22.680449 22.688603 22.698982 22.700813 22.702017 22.703819 22.724574 31.551189 31.596656 22.048094 22.048180 15.959930 15.959798 15.958128 15.958097 15.958503 15.958471 15.957089 15.957068 15.958571 15.957696 15.958555 15.957765 15.957080 15.958681 15.957107 15.958680 15.958398 15.958405 15.957733 15.957705 1.661793 1.720005 1.301498 1.314481 1.418089 1.414434 1.454273 1.396336 1.399424 1.400471 1.563565 1.472065 1.523389 1.337021 1.352553 1.358407 1.472457 1.356444 1.391879 1.128458 1.079823 1.071826 1.062819 1.116085 1.040492 0.975140 1.054045 1.272925 1.176159 0.987184 0.981969 1.056838 1.036829 1.075058 1.013669 1.035244 1.205528 1.145305 1.177448 1.155981 1.245848 1.162991 1.154766 1.264206 1.287839 1.343580 1.395813 1.194456 1.157396 1.151647 1.132296 1.365236 1.135863 1.153823 1.210874 1.068774 1.066833 1.344939 1.417121 1.342706 1.352785 1.435437 1.648482 1.640135 1.218911 1.126583 1.186541 1.044447 1.109408 1.038833 1.110504 1.097835 1.047760 0.979343 0.966969 1.029996 1.093077 1.056255 1.104070 1.079348 1.066430 1.175187 1.004605 1.017938 1.042546 1.099069 1.269725 1.116835 1.151311 1.305539 1.287172 1.668869 1.362237 1.201988 1.263286 1.384324 1.304330 1.375682 1.334992 1.386991 1.297720 1.380609 1.327423 1.402998 1.410159 1.305074 1.268104 1.292911 1.365950 1.389207 1.281092 1.320636 1.217554 1.185350 1.378058 1.283501 1.386480 1.481902 1.342328 1.304275 1.364033 1.411520 1.612873 1.452926 1.484422 1.722558 1.224138 1.373155 1.411489 1.436511 1.539618 1.647655 1.712304 1.876846 1.570979 1.758121 1.560413 1.424761 1.614478 1.374855 1.711059 1.411729 1.708836 1.497708 1.471440 1.592093 1.704850 1.588417 1.619719 1.545647 1.626623 1.481302 1.660284 1.952921 2.347131 2.651022 2.400279 2.278366 2.307256 2.252492 2.492928 2.491190 2.482920 2.390544 2.499809 2.220262 2.557216 2.566232 2.074240 2.277534 2.147690 2.351265 2.402971 2.258325 2.188010 1.913225 2.031586 1.928658 1.864648 1.776770 1.616362 1.948786 1.937998 1.616199 1.662303 1.986011 1.851526 1.868066 2.444037 2.499424 2.946667 2.754209 3.007649 2.680041 2.707838 2.715907 2.985404 3.045281 2.937779 3.028479 3.050304 3.032796 2.899780 3.005006 2.960772 3.046446 3.046454 3.037639 3.052552 2.978040 2.827146 2.889259 2.936409 2.682861 2.970039 2.750220 2.805972 2.591249 2.695857 2.649105 2.713915 2.629938 2.647601 2.657629 2.684601 2.684890 2.688313 2.700228 2.716751 2.698688 2.692734 2.697691 2.671949 2.717733 2.744761 2.714399 2.733807 2.749249 2.782891 2.763542 2.688397 2.774442 2.808585 2.799728 3.098847 2.919752 2.925577 2.915971 2.907628 3.087442 3.474003 3.898213 57.418459 57.418790 57.422374 57.411411 57.413709 57.414287 57.412495 57.412594 57.413851 57.398446 57.389392 57.375359 57.367820 57.366996 57.391107 57.388339 57.386825 57.379879 57.380148 57.390189 80.071480 80.070538 8.881819826548D+02 PT4691.600S 2017-06-13T09:15:00.000+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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|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|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.15937 0.83082 0.83395 0.82276 0.91819 1.14732 0.98858 0.08610 0.37446 0.13974 1.15936 0.83083 0.83355 0.82177 0.91717 1.15921 0.97845 0.08493 0.38626 0.12804 1.17432 0.81409 0.73227 0.53215 0.81373 0.91123 0.88586 -0.08366 0.11279 0.06219 1.17432 0.81409 0.73218 0.53227 0.81390 0.91100 0.88582 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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 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|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|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.15937 0.83090 0.82834 0.82538 0.90357 1.17065 0.96447 0.09927 0.41690 0.13882 1.15936 0.83092 0.82717 0.82045 0.90105 1.16511 0.97602 0.09665 0.41555 0.15102 1.17439 0.81413 0.73102 0.54086 0.79608 0.90220 0.87923 -0.06782 0.13906 0.05958 1.17439 0.81414 0.73115 0.53953 0.79576 0.90227 0.87889 -0.06492 0.14085 0.06223 1.17429 0.81416 0.72027 0.65069 0.86333 0.90619 0.89123 0.11495 0.18479 0.15622 1.17429 0.81417 0.72410 0.61973 0.86715 0.91640 0.87665 0.11138 0.21265 0.11851 1.17430 0.81417 0.72451 0.61684 0.86656 0.91629 0.87603 0.11145 0.21236 0.11858 1.17429 0.81416 0.72014 0.65170 0.86338 0.90627 0.89096 0.11548 0.18694 0.15771 1.17434 0.81409 0.72276 0.55967 0.85760 0.86392 0.88832 -0.00315 0.00549 0.13207 1.17435 0.81409 0.72362 0.55448 0.85739 0.86321 0.88886 -0.00522 -0.00004 0.13453 1.17434 0.81416 0.72783 0.67297 0.84424 0.87439 0.90752 0.05432 0.16669 0.19318 1.17434 0.81416 0.72767 0.67508 0.84149 0.87254 0.91215 0.04920 0.16352 0.21209 1.17430 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0.51306 0.30511 0.51353 0.29707 0.51718 0.28363 0.50756 0.25870 0.50747 0.25630 0.51326 0.25653 0.51277 0.30912 0.51264 0.30054 0.51515 0.29099 0.51510 0.29188 0.51268 0.30116 0.51280 0.31200 0.51261 0.25524 0.51348 0.29891 0.51510 0.28845 0.51520 0.28982 0.51358 0.29589 0.51357 0.29615 0.51523 0.29023 0.51513 0.28908 0.51348 0.29860 0.51547 0.28794 0.51334 0.29939 0.51549 0.28839 0.51337 0.29956 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 N N 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 H H H H -0.337675 -0.343297 0.031262 0.025715 -0.476098 -0.435040 -0.431090 -0.481033 -0.015113 -0.005244 -0.429640 -0.442229 -0.419220 -0.435390 -0.437253 -0.417376 -0.402715 -0.400741 -0.400419 -0.403424 -0.383682 -0.383423 0.170258 0.175221 0.180775 0.211694 0.211246 0.201570 0.197152 0.211420 0.211197 0.182453 0.173850 0.175900 0.199340 0.181832 0.189405 0.199184 0.233745 0.236230 0.230211 0.178115 0.186816 0.193861 0.193022 0.186155 0.175204 0.232148 0.187606 0.196441 0.194975 0.190532 0.190282 0.194539 0.195785 0.187921 0.196586 0.187270 0.196116 0.187065 0.00000 2.05444063e-02 -2.28723532e-02 -2.07908784e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0522 -0.0581 -0.0528 0.0943 -140.9390 -141.8754 -134.3965 -5.4323 3.0345 -0.3050 -1.8687 -2.8051 4.6738 -5.4323 3.0345 -0.3050 5.3658 -2.6355 -0.1310 -0.4692 -1.3698 -2.1353 -0.1469 -0.3265 0.3125 -0.7620 -23701.1606 -927.3600 -613.7055 -28.2631 71.5986 29.9218 -0.4594 47.9615 9.7693 -4120.2577 -3947.4910 -266.0112 9.7309 3.5896 6.8852 0 -893.1801518 7.868E-9 1.164E-5 -1.3893356,-2.0855206,3.4748562,-4.0387968,2.2560563,-0.226732 C01 [X(C20H38N2)] 0.0205444 -0.0228724 -0.0207909 @ 0.000028098 0.000029879 -0.000001606 -0.000002418 -0.000039920 -0.000016479 -0.000011764 -0.000029254 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-0.000004783 -0.000010928 0.000000689 0.000006808 -0.000006841 0.000002406 0.000016115 0.000005954 0.000001074 -0.000008553 0.000000036 0.000003755 0.000008536 0.000011482 -0.000002058 0.000006540 0.000004691 0.000000993 0.000004513 -0.000007201 0.000009793 -0.000009736 0.000014570 -0.000006818 -0.000012708 -0.000000272 -0.000008234 -0.000026514 0.000011880 -0.000005327 0.000018994 0.000002428 -0.000000064 -0.000000835 0.000019457 0.000002073 0.000009555 0.000010209 -0.000002350 0.000006835 -0.000001500 -0.000004119 0.000004436 -0.000010219 0.000005193 -0.000005611 0.000008801 0.000000581 -0.000006391 0.000003558 -0.000001777 -0.000010341 -0.000006859 0.000001962 0.000001596 -0.000018076 0.000003442 -0.000007141 0.000016891 0.000003043 -0.000002811 0.000026204 -0.000000274 0.000006788 -0.000001283 -0.000001902 -0.000006910 -0.000001645 0.000000553 0.000008775 -0.000003118 0.000002199 -0.000005224 -0.000001163 -0.000000894 0.000000101 -0.000028667 -0.000004091 0.000004955 -0.000018725 -0.000001342 -0.000001175 0.000009004 0.000000450 0.000008475 0.000010818 0.000000050 0.000000018 -0.000009593 -0.000000978 -0.000010212 -0.000009509 268.2273999999999 AuxInfo=1/0/N:21,22,17,18,19,20,13,14,15,16,5,6,7,8,11,12,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/rA:60NNCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;;;s1s9;s2s10;s9;s9;s10;s10;s13;s14;s15;s16;s17s18;s19s20;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000078596 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C20H38N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.2273999999999 0 1 AuxInfo=1/0/N:21,22,17,18,19,20,13,14,15,16,5,6,7,8,11,12,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/rA:60NNCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;;;s1s9;s2s10;s9;s9;s10;s10;s13;s14;s15;s16;s17s18;s19s20;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13509.inp" -scrdir="/scratch/" chk=000078596-Freq.chk nprocshared=8 mem=31GB #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 000078596 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 14 14 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 1 1 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 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| 0.000219 0.000057 0.055341 0.020127 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.733899e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1781.7172091844 296 680 296 86 86 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 C20H38N2 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 0 268.2273999999999 AuxInfo=1/0/N:21,22,17,18,19,20,13,14,15,16,5,6,7,8,11,12,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/rA:60NNCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;;;s1s9;s2s10;s9;s9;s10;s10;s13;s14;s15;s16;s17s18;s19s20;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2316935 0.0592387 0.0585719 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= 21736 NPrTT= 106606 LenC2= 16013 LenP2D= 48697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.29D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 264 264 266 267 268 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -892.632847309538 -892.778876696827 -0.146029387289 -893.176548487287 -0.397671790459 -893.177273658046 -0.000725170759 -893.179869524389 -0.002595866343 -893.179940520832 -0.000070996443 -893.179953760977 -0.000013240145 -893.180174762483 -0.000221001506 -893.180175361659 -0.000000599176 -893.180175349233 0.000000012426 -893.180175390375 -0.000000041142 -893.180175390891 -0.000000000516 -893.180175390995 -0.000000000105 -893.180175391010 -0.000000000014 -893.180175391 14 8.881819272844e+02 -5.636102247417e+03 2.073022935557e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=979472000. IVT= 286166 IEndB= 286166 NGot= 4160749568 MDV= 3194376457 LenX= 3194376457 LenY= 3194288400 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 4160748668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=979203244. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 180 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 1.96D+02 2.29D+00. AX will form 180 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 1.16D+01 3.09D-01. 180 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 3.00D-02 1.56D-02. 180 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 5.32D-06 1.39D-04. 67 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 2.13D-10 1.15D-06. 3 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 7.89D-15 5.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 790 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.738 1.085 196.058 0.371 1.424 188.216 354.119 0.523 331.902 -1.966 4.045 340.377 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4364.200S 2017-06-13T09:24:24.000+02:00 -13.96755 -13.96728 -9.91523 -9.91480 -9.90536 -9.90534 -9.89048 -9.88864 -9.88529 -9.88481 -9.88268 -9.88232 -9.88201 -9.88144 -9.88104 -9.88068 -9.88067 -9.87992 -9.87928 -9.87827 -9.87352 -9.87184 -0.81638 -0.81100 -0.74535 -0.74095 -0.72349 -0.67924 -0.66680 -0.66216 -0.65523 -0.65406 -0.63145 -0.58670 -0.56910 -0.54669 -0.53501 -0.53347 -0.51728 -0.51343 -0.50606 -0.48820 -0.48322 -0.48199 -0.43079 -0.42523 -0.40750 -0.40606 -0.40262 -0.39784 -0.39533 -0.38708 -0.38202 -0.37797 -0.37706 -0.37114 -0.36925 -0.36720 -0.35181 -0.33737 -0.33091 -0.32473 -0.31992 -0.31916 -0.31806 -0.31676 -0.30723 -0.30495 -0.30039 -0.29278 -0.29030 -0.28685 -0.28565 -0.28282 -0.28055 -0.27787 -0.26446 -0.26214 -0.26107 -0.25233 -0.24664 -0.24528 -0.24425 -0.24216 -0.15917 -0.15797 0.06670 0.08222 0.08662 0.09570 0.09666 0.09924 0.10341 0.10509 0.10846 0.11110 0.11164 0.11603 0.11657 0.12164 0.12425 0.12943 0.13393 0.13451 0.13796 0.14320 0.14663 0.15333 0.15687 0.16086 0.16200 0.16691 0.16864 0.17588 0.17762 0.18566 0.18711 0.18846 0.19040 0.19368 0.19411 0.19834 0.19992 0.20037 0.20254 0.20429 0.20618 0.20893 0.21197 0.21302 0.21380 0.21525 0.22130 0.22220 0.22947 0.23029 0.23222 0.23776 0.24334 0.24583 0.24750 0.25413 0.25975 0.26070 0.26668 0.26833 0.27482 0.28890 0.29031 0.30334 0.30383 0.30647 0.31775 0.32183 0.32236 0.32487 0.33108 0.33441 0.34080 0.34377 0.34982 0.35131 0.35668 0.36537 0.36902 0.37496 0.37793 0.37904 0.38447 0.38522 0.38809 0.39363 0.39869 0.40367 0.41664 0.42760 0.43775 0.44119 0.45728 0.46187 0.46844 0.47770 0.47825 0.47883 0.48448 0.48608 0.49254 0.50318 0.50595 0.51534 0.52239 0.53175 0.53325 0.53378 0.54276 0.55179 0.55863 0.56988 0.57650 0.64402 0.64958 0.67310 0.68432 0.69278 0.70739 0.72078 0.73440 0.76469 0.77997 0.78178 0.79120 0.82222 0.84069 0.84981 0.85548 0.85885 0.87897 0.90982 0.92498 0.93848 0.94980 0.96428 0.96616 0.97163 0.97378 0.98556 0.98687 1.00461 1.00494 1.01832 1.02533 1.03508 1.04061 1.04383 1.05547 1.07166 1.07879 1.08559 1.09135 1.09253 1.11925 1.12133 1.12193 1.12310 1.13837 1.15651 1.16083 1.17112 1.17354 1.17973 1.18744 1.18869 1.20296 1.20736 1.21770 1.23008 1.23295 1.24217 1.25218 1.25352 1.26738 1.28127 1.30702 1.36044 1.38071 1.40973 1.43851 1.45062 1.45285 1.46169 1.47864 1.51770 1.62448 1.68578 22.46185 22.48000 22.50671 22.57740 22.59164 22.60769 22.61527 22.61707 22.62394 22.65886 22.66484 22.67662 22.67966 22.68045 22.68860 22.69898 22.70081 22.70202 22.70382 22.72457 31.55118 31.59665 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 N N 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 H H H H -0.337622 -0.343301 0.031094 0.025525 -0.475938 -0.435040 -0.431043 -0.480879 -0.014944 -0.005190 -0.429702 -0.442181 -0.419217 -0.435620 -0.437393 -0.417246 -0.402940 -0.400709 -0.400363 -0.403531 -0.383512 -0.383334 0.170284 0.175253 0.180746 0.211658 0.211256 0.201576 0.197155 0.211410 0.211156 0.182428 0.173819 0.175869 0.199354 0.181842 0.189412 0.199167 0.233739 0.236223 0.230226 0.178114 0.186874 0.193906 0.193046 0.186177 0.175165 0.232113 0.187661 0.196483 0.194975 0.190528 0.190261 0.194534 0.195813 0.187946 0.196557 0.187233 0.196095 0.187035 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 N N C C C C C C C C C C C C C C C C C C C C -0.103883 -0.107078 0.201378 0.200777 -0.083533 -0.022208 -0.022479 -0.087295 0.158874 0.170679 -0.048507 -0.053602 -0.010878 -0.054840 -0.058170 -0.009968 -0.018796 -0.015206 -0.015569 -0.019772 0.000279 -0.000204 0.00000 2.05643915e-02 2.16331052e-02 2.19619171e-02 2.94737609e+02 1.08547997e+00 1.96057837e+02 3.70696202e-01 1.42422220e+00 1.88216429e+02 -0.0008 0.0006 0.0015 2.4270 7.6676 21.7247 30.4273 31.3638 42.3427 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 23.3584 30.4540 42.3194 45.7029 47.3190 61.5347 95.0315 105.3938 127.2955 135.4130 157.9513 168.2404 209.0840 226.0637 229.2810 230.8745 235.4730 266.3048 292.9224 313.0203 319.4557 355.9254 369.6956 392.2194 424.5880 429.1537 435.6639 439.5381 443.0425 459.8037 462.7319 486.4011 507.1530 552.0077 570.5698 609.1822 671.5101 691.0969 771.6090 776.5371 781.7486 787.9622 790.6771 793.9634 841.2242 844.9667 849.8596 853.5795 866.2759 890.1975 891.0585 900.4313 911.8096 912.1947 940.1465 955.2847 960.8490 962.3411 966.3377 977.8078 1015.0094 1047.0306 1049.0833 1050.4269 1056.2727 1056.5837 1060.5209 1062.3464 1076.7004 1078.4138 1092.6958 1093.6496 1106.0071 1115.4624 1117.0501 1123.1518 1132.4422 1141.4318 1145.7090 1153.5543 1175.5179 1181.8189 1183.7257 1203.3120 1219.6786 1224.2700 1234.2361 1247.0956 1250.3420 1251.1063 1257.4337 1257.5014 1262.9992 1264.3319 1280.8338 1285.8431 1296.3783 1298.1541 1305.2984 1310.2640 1311.8547 1317.6643 1328.1699 1332.2929 1332.7098 1334.3527 1338.9192 1339.4047 1341.0425 1342.2349 1342.6462 1344.0897 1352.5063 1358.6553 1361.1709 1364.7706 1371.1567 1375.9182 1453.6933 1460.3417 1460.8009 1462.2282 1463.3581 1463.6164 1463.7785 1464.6684 1465.0502 1465.4338 1470.9109 1471.1002 1472.2347 1475.8857 1477.8821 1478.2705 1482.6303 1485.1847 2811.5983 2821.6662 2831.7071 2840.2531 2916.1781 2919.0558 2951.1135 2953.7597 2957.2553 2959.9343 2961.2854 2961.6066 2962.0030 2962.2024 2962.5550 2963.2644 2963.4944 2963.8442 2980.8884 2984.0043 2999.4010 3006.5756 3014.4206 3015.9948 3018.1401 3020.1050 3022.3418 3022.8181 3024.1599 3025.1203 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