Gaussian 09 GINC-KIMIK2023 CBGUSER 000250790 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 312.2335999999998 0 1 AuxInfo=1/0/N:22,19,11,16,20,24,10,17,21,23,15,7,6,9,12,8,14,25,13,5,18,4,2,3,1/CRV:17.3,18.3,23.1,24.1/rA:55OO1O1CCCCCCCCCCC3CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4s6;s5;s8;s5;s6s10;s9;s12;s2s4;s9s14;s8;s13s16;s1s13;s5;s12;s18s20;s13;s18;s23;s1s3s24;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19869.inp" -scrdir="/scratch/" chk=000250790.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250790 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 23 24 24 24 18 25 14 25 5 6 7 14 8 10 19 7 11 26 27 28 9 16 29 12 15 30 11 31 32 33 34 13 20 35 17 18 22 15 36 37 17 38 39 40 41 21 23 42 43 44 21 45 46 47 48 49 50 51 24 52 53 25 54 55 1.4695 1.3855 1.214 1.2009 1.5436 1.5417 1.5319 1.4953 1.5594 1.566 1.5317 1.5119 1.521 1.0882 1.0863 1.0928 1.5536 1.5445 1.1189 1.5358 1.5347 1.1164 1.5435 1.102 1.1036 1.1037 1.1042 1.5615 1.5402 1.1207 1.537 1.5678 1.5343 1.5108 1.1106 1.1106 1.537 1.1102 1.1084 1.1079 1.1065 1.5473 1.5477 1.0953 1.0963 1.0971 1.5444 1.101 1.1037 1.1077 1.1005 1.0956 1.1 1.0945 1.5289 1.1074 1.1047 1.5118 1.1069 1.107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 5 5 5 6 7 4 4 4 8 8 10 4 4 7 7 11 4 4 6 6 27 5 5 5 9 9 16 8 8 8 12 12 15 5 5 5 11 11 31 6 6 6 10 10 33 9 9 9 13 13 20 12 12 12 17 17 18 2 2 4 9 9 9 14 14 36 8 8 8 17 17 38 13 13 13 16 16 40 1 1 1 13 13 21 5 5 5 42 42 43 12 12 12 21 21 45 18 18 18 20 20 47 13 13 13 49 49 50 18 18 18 24 24 52 23 23 23 25 25 54 1 1 3 1 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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 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 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 6 7 14 14 14 8 10 19 10 19 19 11 26 11 26 26 27 28 27 28 28 9 16 29 16 29 29 12 15 30 15 30 30 11 31 32 31 32 32 10 33 34 33 34 34 13 20 35 20 35 35 17 18 22 18 22 22 4 15 15 14 36 37 36 37 37 17 38 39 38 39 39 16 40 41 40 41 41 13 21 23 21 23 23 42 43 44 43 44 44 21 45 46 45 46 46 20 47 48 47 48 48 49 50 51 50 51 51 24 52 53 52 53 53 25 54 55 54 55 55 3 24 24 112.0611 108.8701 117.5992 118.8342 121.4269 117.1413 109.639 104.3055 109.9734 109.4787 112.0661 111.0916 108.2269 122.1212 117.1079 120.0392 116.6648 119.7998 117.3662 120.6459 119.1752 110.9211 110.7874 111.09 107.1657 112.2374 107.5959 107.719 108.3806 110.2247 109.4221 110.2359 109.8198 108.7474 108.0608 111.5801 110.1416 111.2537 110.0667 105.7423 106.2148 111.318 110.4095 111.4038 110.9772 106.5844 111.2005 118.538 107.3017 104.1822 107.9672 107.203 107.7455 99.9532 113.8186 117.0922 109.915 108.1626 121.9146 120.3469 117.6985 113.6862 110.1249 110.7716 109.161 107.7893 104.9109 114.1821 109.6008 109.0123 108.7687 109.2333 105.7 110.0419 110.6084 110.2639 110.2248 109.6977 105.9284 108.5369 106.5511 105.752 104.885 116.4289 114.2239 111.9183 111.5569 111.2868 107.5382 107.5747 106.7048 104.7643 111.7811 111.4126 111.6541 111.0013 106.3387 106.8604 109.1789 112.095 111.2232 111.7149 105.8101 112.047 110.5312 112.1098 106.2765 107.7386 107.8668 106.3257 111.2349 111.0657 111.5179 111.3106 105.4838 105.4546 112.6083 112.6041 110.2753 110.3396 105.6353 119.1532 110.2881 130.5587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 25 25 25 18 18 6 6 6 7 7 7 14 14 14 5 5 14 14 5 5 14 14 5 5 6 6 7 7 4 4 4 10 10 10 19 19 19 4 4 4 8 8 8 19 19 19 4 4 4 8 8 8 10 10 10 11 11 26 26 4 4 4 7 7 7 26 26 26 5 5 5 16 16 16 29 29 29 5 5 5 9 9 9 29 29 29 8 8 8 15 15 15 30 30 30 8 8 8 12 12 12 30 30 30 5 5 5 31 31 31 32 32 32 9 9 9 20 20 20 35 35 35 9 9 9 13 13 13 35 35 35 12 12 12 18 18 18 22 22 22 12 12 12 17 17 17 22 22 22 12 12 12 17 17 17 18 18 18 2 2 2 4 4 4 8 8 8 38 38 38 39 39 39 1 1 1 13 13 13 23 23 23 1 1 1 13 13 13 21 21 21 12 12 12 45 45 45 46 46 46 18 18 18 52 52 52 53 53 53 23 23 54 54 55 55 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 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 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 18 18 18 25 25 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 19 19 19 19 19 19 19 19 19 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 13 21 23 3 24 8 10 19 8 10 19 8 10 19 11 26 11 26 27 28 27 28 2 15 2 15 2 15 9 16 29 9 16 29 9 16 29 11 31 32 11 31 32 11 31 32 42 43 44 42 43 44 42 43 44 27 28 27 28 10 33 34 10 33 34 10 33 34 12 15 30 12 15 30 12 15 30 17 38 39 17 38 39 17 38 39 13 20 35 13 20 35 13 20 35 14 36 37 14 36 37 14 36 37 6 33 34 6 33 34 6 33 34 17 18 22 17 18 22 17 18 22 21 45 46 21 45 46 21 45 46 16 40 41 16 40 41 16 40 41 1 21 23 1 21 23 1 21 23 49 50 51 49 50 51 49 50 51 9 36 37 9 36 37 13 40 41 13 40 41 13 40 41 20 47 48 20 47 48 20 47 48 24 52 53 24 52 53 24 52 53 18 47 48 18 47 48 18 47 48 25 54 55 25 54 55 25 54 55 1 3 1 3 1 3 -122.8883 124.6357 2.727 179.1072 -0.8411 -104.7659 12.3878 131.5852 -168.8682 -51.7146 67.4828 40.0376 157.1912 -83.6113 -0.0852 139.7874 -143.8057 -3.9331 -14.3072 -153.7522 137.2788 -2.1663 150.6473 -31.645 -69.0824 108.6253 -0.5773 177.1303 -54.8181 179.7129 62.291 -168.6778 65.8532 -51.5687 67.5938 -57.8752 -175.2971 -20.2394 -142.8553 100.026 97.025 -25.5909 -142.7096 -138.6755 98.7086 -18.4101 -174.6708 -54.1263 64.9262 63.1076 -176.3478 -57.2954 -59.7123 60.8323 179.8848 12.9099 156.6311 -138.5384 5.1828 -12.552 -133.982 107.846 52.6756 -68.7545 173.0736 -154.905 83.6649 -34.5071 -177.1509 62.1287 -57.4147 -52.3293 -173.0497 67.4069 66.0045 -54.7159 -174.2592 174.8821 52.5859 -62.661 50.2275 -72.0687 172.6844 -68.0335 169.6703 54.4234 60.7677 -178.5635 -57.096 -178.5189 -57.8501 63.6174 -58.7191 61.9497 -176.5828 -51.5137 -174.3659 70.0339 -171.1154 66.0324 -49.5678 68.4382 -54.4141 -170.0143 20.5525 141.9276 -99.4772 143.3677 -95.2572 23.338 -99.7598 21.6153 140.2105 -64.6696 172.535 57.4851 166.5342 43.7388 -71.3111 52.7905 -70.0049 174.9452 -157.2688 81.6502 -37.1725 -33.0735 -154.1545 87.0228 81.2137 -39.8673 -158.69 58.4338 -63.5938 179.5743 169.9985 47.9709 -68.861 -66.1023 171.8701 55.0382 -151.517 -37.9378 89.3783 92.5477 -153.8731 -26.5571 -32.2367 81.3425 -151.3415 52.6603 170.9911 -68.6269 173.61 -68.0592 52.3229 -57.4398 60.891 -178.727 -145.6972 -22.3175 91.1092 36.5575 159.9372 -86.636 -53.2518 69.003 -174.7307 69.4985 -168.2466 -51.9804 -175.5878 -53.333 62.9332 133.6957 13.3043 -103.6015 18.7245 -101.6669 141.4272 -109.9281 129.6805 12.7747 -3.4679 -125.0594 117.7729 117.1339 -4.4576 -121.6253 -120.306 118.1025 0.9348 8.7023 127.7766 -114.2375 129.867 -111.0586 6.9273 -111.6679 7.4065 125.3924 2.9869 -117.3173 123.3672 124.3976 4.0934 -115.222 -118.0969 121.5988 2.2834 -1.4369 178.6226 120.3884 -59.5521 -123.2929 56.7666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 330 330 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 111300 LenC2= 19554 LenP2D= 61673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.40D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00282 0.00335 0.00368 0.00406 0.00505 0.00579 0.00635 0.00749 0.00853 0.00928 0.01376 0.01474 0.01650 0.01690 0.01999 0.02291 0.02409 0.02578 0.02709 0.02860 0.03058 0.03163 0.03430 0.03489 0.03609 0.03684 0.03856 0.04021 0.04317 0.04342 0.04381 0.04512 0.04638 0.04699 0.04770 0.04847 0.04860 0.05029 0.05151 0.05208 0.05258 0.05302 0.05323 0.05377 0.05391 0.05497 0.05541 0.05564 0.05580 0.05611 0.05683 0.05763 0.05865 0.06218 0.06689 0.06825 0.06947 0.07058 0.07113 0.07291 0.07330 0.07430 0.07641 0.07986 0.08173 0.08437 0.08524 0.08631 0.09023 0.09734 0.09776 0.09928 0.10032 0.10427 0.10682 0.10825 0.11206 0.11340 0.11798 0.13468 0.13906 0.14461 0.14645 0.15663 0.15901 0.15998 0.16003 0.16020 0.16077 0.16120 0.16176 0.17914 0.18542 0.19594 0.19864 0.20601 0.21327 0.22171 0.22468 0.22864 0.24403 0.24784 0.24859 0.25310 0.25440 0.26312 0.26546 0.26967 0.27125 0.27348 0.27882 0.28189 0.28326 0.28377 0.28777 0.28928 0.29065 0.29211 0.29356 0.29534 0.29924 0.30185 0.31113 0.31584 0.31710 0.31976 0.32065 0.32541 0.32550 0.32738 0.32786 0.32847 0.32859 0.32907 0.32979 0.33027 0.33085 0.33142 0.33232 0.33265 0.33291 0.33402 0.33546 0.33614 0.33671 0.33746 0.34055 0.34101 0.34216 0.34327 0.34449 0.34516 0.34603 0.35051 0.35421 0.45841 0.87612 1.02678 RFO step: Lambda=-2.19606526D-07. 1 2 3 0.00100192 0.00000114 0.00000000 0.00000107 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 2.85169 2.66553 2.39382 2.34662 2.93587 2.97550 2.90350 2.82607 2.97782 2.97460 2.93169 2.87763 2.88781 2.06864 2.06796 2.06675 2.95421 2.93997 2.10859 2.91723 2.92158 2.09554 2.93809 2.08566 2.08978 2.09098 2.09180 2.94874 2.93405 2.10924 2.92595 2.97793 2.93948 2.88594 2.08695 2.10400 2.93478 2.08875 2.09124 2.09625 2.09408 2.94930 2.94898 2.08779 2.08767 2.08836 2.95786 2.08544 2.08985 2.08538 2.08609 2.08392 2.08458 2.08319 2.91364 2.08267 2.08720 2.89651 2.08849 2.08144 1.93905 1.89128 2.05012 2.11911 2.03432 2.04789 1.90692 1.79713 1.93420 1.93794 1.95496 1.92659 1.87129 2.07700 2.06470 2.05695 2.08798 2.07033 2.00196 2.07864 2.03966 2.01082 1.95865 1.96843 1.86244 1.94192 1.85261 1.87188 1.90712 1.94394 1.90369 1.91961 1.89984 1.88903 1.86914 1.95688 1.90531 1.95776 1.91814 1.85656 1.82979 1.96260 1.91072 1.95167 1.93734 1.87252 1.98833 2.07691 1.84356 1.81500 1.86049 1.86686 1.89391 1.73683 1.96836 2.05423 1.91504 1.89138 2.13250 2.10506 2.04172 2.01684 1.95107 1.89635 1.88604 1.84859 1.85568 1.97959 1.91421 1.91529 1.90470 1.89383 1.85174 1.93325 1.92394 1.93435 1.89099 1.90603 1.87380 1.93570 1.89737 1.79780 1.80925 2.02661 1.99729 1.94935 1.92038 1.95966 1.87686 1.88356 1.87036 1.81742 1.95837 1.93011 1.95373 1.93671 1.86888 1.85968 1.89815 1.93596 1.94884 1.95472 1.86675 1.95945 1.91753 1.94900 1.86596 1.87992 1.88868 1.82943 1.96156 1.90251 1.97819 1.91364 1.87753 1.81605 1.96571 1.99738 1.88828 1.91583 1.87752 2.12998 1.90511 2.24809 -1.84281 2.46204 0.33677 3.08546 -0.05512 -1.76863 0.29218 2.35226 -2.87689 -0.81609 1.24400 0.65743 2.71823 -1.50486 0.02891 2.46865 -2.43640 0.00333 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0.00121 0.00070 0.00101 0.00094 -0.00071 -0.00077 -0.00080 -0.00081 -0.00087 -0.00090 -0.00076 -0.00081 -0.00085 -0.00050 -0.00034 -0.00039 -0.00043 -0.00026 -0.00031 -0.00071 -0.00055 -0.00060 -0.00003 0.00013 0.00008 -0.00025 -0.00009 -0.00014 -0.00017 -0.00001 -0.00005 0.00053 0.00023 0.00037 0.00049 0.00019 0.00033 0.00060 0.00030 0.00044 -0.00143 -0.00140 -0.00146 -0.00125 -0.00122 -0.00127 -0.00137 -0.00134 -0.00139 0.00031 0.00031 0.00025 0.00069 0.00068 0.00063 0.00058 0.00058 0.00052 0.00101 0.00100 0.00099 0.00080 0.00078 0.00077 0.00083 0.00081 0.00080 0.00341 0.00305 0.00326 0.00325 0.00289 0.00310 0.00333 0.00297 0.00318 0.00096 0.00085 0.00089 0.00053 0.00042 0.00046 -0.00105 -0.00101 -0.00091 -0.00138 -0.00134 -0.00123 -0.00107 -0.00102 -0.00092 -0.00191 -0.00236 -0.00230 -0.00183 -0.00228 -0.00222 -0.00205 -0.00249 -0.00243 0.00013 0.00010 0.00017 0.00009 0.00006 0.00013 0.00025 0.00022 0.00029 0.00191 0.00237 0.00224 0.00198 0.00244 0.00231 0.00200 0.00247 0.00233 -0.00023 -0.00039 -0.00014 -0.00032 -0.00048 -0.00023 -0.00024 -0.00040 -0.00015 0.00029 0.00025 0.00026 0.00023 0.00019 0.00015 2.85171 2.66542 2.39376 2.34660 2.93600 2.97543 2.90345 2.82632 2.97759 2.97457 2.93166 2.87766 2.88780 2.06869 2.06804 2.06678 2.95422 2.93992 2.10858 2.91729 2.92169 2.09553 2.93798 2.08572 2.08988 2.09092 2.09193 2.94882 2.93394 2.10924 2.92597 2.97803 2.93948 2.88602 2.08699 2.10396 2.93466 2.08875 2.09129 2.09624 2.09410 2.94931 2.94902 2.08782 2.08767 2.08843 2.95787 2.08547 2.08983 2.08538 2.08610 2.08396 2.08461 2.08322 2.91377 2.08272 2.08716 2.89653 2.08848 2.08144 1.93917 1.89116 2.05019 2.11895 2.03456 2.04796 1.90697 1.79722 1.93435 1.93775 1.95468 1.92681 1.87132 2.07708 2.06479 2.05703 2.08782 2.07056 2.00204 2.07860 2.03959 2.01071 1.95855 1.96819 1.86255 1.94190 1.85279 1.87200 1.90707 1.94384 1.90363 1.91970 1.90009 1.88890 1.86906 1.95679 1.90535 1.95769 1.91838 1.85654 1.82988 1.96268 1.91056 1.95168 1.93740 1.87244 1.98861 2.07693 1.84351 1.81477 1.86048 1.86686 1.89389 1.73706 1.96815 2.05439 1.91504 1.89122 2.13249 2.10521 2.04161 2.01672 1.95109 1.89640 1.88598 1.84872 1.85569 1.97925 1.91415 1.91527 1.90468 1.89421 1.85184 1.93305 1.92404 1.93428 1.89104 1.90612 1.87382 1.93559 1.89736 1.79778 1.80936 2.02681 1.99711 1.94929 1.92051 1.95960 1.87696 1.88346 1.87038 1.81734 1.95848 1.93005 1.95369 1.93675 1.86889 1.85985 1.89836 1.93574 1.94904 1.95443 1.86670 1.95919 1.91766 1.94912 1.86574 1.88011 1.88872 1.82938 1.96147 1.90252 1.97829 1.91370 1.87751 1.81616 1.96558 1.99741 1.88842 1.91583 1.87739 2.13006 1.90504 2.24809 -1.84286 2.46192 0.33687 3.08524 -0.05536 -1.76842 0.29223 2.35269 -2.87668 -0.81603 1.24443 0.65769 2.71834 -1.50438 0.02885 2.46845 -2.43634 0.00326 -0.24489 -2.71893 2.52011 0.04608 2.74567 -0.48986 -1.16593 1.88174 -0.00363 3.04403 -0.90613 -3.11577 1.11638 -2.87655 1.19699 -0.85404 1.24391 -0.96573 -3.01676 -0.51111 -2.66550 1.56508 1.52780 -0.62659 -2.67920 -2.57686 1.55194 -0.50067 -2.92617 -0.84296 1.23864 1.22251 -2.97746 -0.89587 -0.94632 1.13689 -3.06470 0.25829 2.80484 -2.47971 0.06683 -0.34430 -2.46857 1.73513 0.77369 -1.35059 2.85312 -2.77878 1.38013 -0.69935 -3.13910 1.01975 -1.06390 -0.91535 -3.03969 1.15985 1.11569 -1.00865 -3.09230 -3.13256 1.01655 -1.01118 0.93212 -1.20195 3.05350 -1.08711 3.06200 1.03427 0.99757 -3.13453 -1.03852 3.13642 -0.99569 1.10033 -1.07982 1.07125 -3.11592 -0.81877 -2.98530 1.25536 -2.93576 1.18090 -0.86163 1.27361 -0.89292 -2.93544 0.53929 2.67075 -1.52202 2.69312 -1.45860 0.63182 -1.52846 0.60300 2.69342 -1.02865 3.09731 1.09661 2.96673 0.80951 -1.19119 0.99755 -1.15966 3.12282 -2.80927 1.35755 -0.72791 -0.57473 -2.69110 1.50663 1.38984 -0.72653 -2.81198 0.97134 -1.12136 3.08977 2.92436 0.83166 -1.24039 -1.18611 3.00437 0.93232 -2.76455 -0.73117 1.47477 1.47908 -2.77072 -0.56479 -0.70545 1.32793 -2.74931 1.03465 3.10824 -1.07898 -3.13527 -1.06168 1.03429 -0.87074 1.20285 -2.98437 -2.68266 -0.48254 1.50025 0.55131 2.75143 -1.54897 -0.96595 1.14639 -3.10090 1.17337 -2.99747 -0.96158 -3.09907 -0.98673 1.04916 2.45523 0.35163 -1.69663 0.39514 -1.70847 2.52647 -1.82946 2.35012 0.30187 -0.47857 -2.63446 1.56903 1.64037 -0.51552 -2.59521 -2.53469 1.59261 -0.48709 0.10525 2.17598 -2.01423 2.22481 -1.98765 0.10533 -1.97155 0.09917 2.19215 0.45068 -1.59037 2.54140 2.59573 0.55469 -1.59673 -1.58926 2.65288 0.50146 -0.25494 2.88773 1.83909 -1.30143 -2.40007 0.74259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000015 0.006745 0.001002 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.930194e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 23 24 24 24 18 25 14 25 5 6 7 14 8 10 19 7 11 26 27 28 9 16 29 12 15 30 11 31 32 33 34 13 20 35 17 18 22 15 36 37 17 38 39 40 41 21 23 42 43 44 21 45 46 47 48 49 50 51 24 52 53 25 54 55 1.509 1.4105 1.2668 1.2418 1.5536 1.5746 1.5365 1.4955 1.5758 1.5741 1.5514 1.5228 1.5282 1.0947 1.0943 1.0937 1.5633 1.5558 1.1158 1.5437 1.546 1.1089 1.5548 1.1037 1.1059 1.1065 1.1069 1.5604 1.5526 1.1162 1.5483 1.5759 1.5555 1.5272 1.1044 1.1134 1.553 1.1053 1.1066 1.1093 1.1081 1.5607 1.5605 1.1048 1.1047 1.1051 1.5652 1.1036 1.1059 1.1035 1.1039 1.1028 1.1031 1.1024 1.5418 1.1021 1.1045 1.5328 1.1052 1.1015 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 5 5 5 6 7 4 4 4 8 8 10 4 4 7 7 11 4 4 6 6 27 5 5 5 9 9 16 8 8 8 12 12 15 5 5 5 11 11 31 6 6 6 10 10 33 9 9 9 13 13 20 12 12 12 17 17 18 2 2 4 9 9 9 14 14 36 8 8 8 17 17 38 13 13 13 16 16 40 1 1 1 13 13 21 5 5 5 42 42 43 12 12 12 21 21 45 18 18 18 20 20 47 13 13 13 49 49 50 18 18 18 24 24 52 23 23 23 25 25 54 1 1 3 1 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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 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 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 6 7 14 14 14 8 10 19 10 19 19 11 26 11 26 26 27 28 27 28 28 9 16 29 16 29 29 12 15 30 15 30 30 11 31 32 31 32 32 10 33 34 33 34 34 13 20 35 20 35 35 17 18 22 18 22 22 4 15 15 14 36 37 36 37 37 17 38 39 38 39 39 16 40 41 40 41 41 13 21 23 21 23 23 42 43 44 43 44 44 21 45 46 45 46 46 20 47 48 47 48 48 49 50 51 50 51 51 24 52 53 52 53 53 25 54 55 54 55 55 3 24 24 111.0996 108.3623 117.463 121.4161 116.5577 117.3353 109.2583 102.9679 110.8214 111.0357 112.0111 110.3855 107.2169 119.0033 118.2988 117.8548 119.6327 118.6212 114.7037 119.097 116.8639 115.2113 112.2225 112.7829 106.7102 111.2638 106.1466 107.2509 109.27 111.3793 109.0731 109.9858 108.8526 108.2334 107.0941 112.1211 109.1663 112.1714 109.9012 106.3732 104.8392 112.4487 109.4762 111.8222 111.0016 107.2872 113.923 118.9981 105.6284 103.9921 106.5984 106.9632 108.5129 99.5133 112.7787 117.6985 109.7239 108.3684 122.1835 120.6108 116.982 115.5567 111.7879 108.6528 108.062 105.9164 106.3227 113.4223 109.676 109.7383 109.1315 108.5085 106.0969 110.7669 110.2335 110.8298 108.3455 109.2072 107.3606 110.9076 108.7115 103.0063 103.6624 116.1164 114.4362 111.6898 110.0299 112.2802 107.5362 107.9201 107.1639 104.1307 112.2061 110.587 111.9402 110.965 107.0788 106.552 108.7561 110.9222 111.6601 111.9975 106.957 112.2684 109.8664 111.6693 106.9115 107.7115 108.2134 104.8186 112.3891 109.0059 113.342 109.6436 107.5743 104.052 112.6267 114.4417 108.1907 109.7688 107.5739 122.039 109.1549 128.8061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 25 25 25 18 18 6 6 6 7 7 7 14 14 14 5 5 14 14 5 5 14 14 5 5 6 6 7 7 4 4 4 10 10 10 19 19 19 4 4 4 8 8 8 19 19 19 4 4 4 8 8 8 10 10 10 11 11 26 26 4 4 4 7 7 7 26 26 26 5 5 5 16 16 16 29 29 29 5 5 5 9 9 9 29 29 29 8 8 8 15 15 15 30 30 30 8 8 8 12 12 12 30 30 30 5 5 5 31 31 31 32 32 32 9 9 9 20 20 20 35 35 35 9 9 9 13 13 13 35 35 35 12 12 12 18 18 18 22 22 22 12 12 12 17 17 17 22 22 22 12 12 12 17 17 17 18 18 18 2 2 2 4 4 4 8 8 8 38 38 38 39 39 39 1 1 1 13 13 13 23 23 23 1 1 1 13 13 13 21 21 21 12 12 12 45 45 45 46 46 46 18 18 18 52 52 52 53 53 53 23 23 54 54 55 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 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 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 18 18 18 25 25 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 19 19 19 19 19 19 19 19 19 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 13 21 23 3 24 8 10 19 8 10 19 8 10 19 11 26 11 26 27 28 27 28 2 15 2 15 2 15 9 16 29 9 16 29 9 16 29 11 31 32 11 31 32 11 31 32 42 43 44 42 43 44 42 43 44 27 28 27 28 10 33 34 10 33 34 10 33 34 12 15 30 12 15 30 12 15 30 17 38 39 17 38 39 17 38 39 13 20 35 13 20 35 13 20 35 14 36 37 14 36 37 14 36 37 6 33 34 6 33 34 6 33 34 17 18 22 17 18 22 17 18 22 21 45 46 21 45 46 21 45 46 16 40 41 16 40 41 16 40 41 1 21 23 1 21 23 1 21 23 49 50 51 49 50 51 49 50 51 9 36 37 9 36 37 13 40 41 13 40 41 13 40 41 20 47 48 20 47 48 20 47 48 24 52 53 24 52 53 24 52 53 18 47 48 18 47 48 18 47 48 25 54 55 25 54 55 25 54 55 1 3 1 3 1 -105.5851 141.0648 19.2955 176.7837 -3.1579 -101.3348 16.7405 134.7748 -164.8337 -46.7583 71.276 37.668 155.7433 -86.2224 1.6566 141.4433 -139.5957 0.191 -14.0294 -155.7658 144.3992 2.6627 157.3626 -28.0448 -66.7496 107.8431 -0.1632 174.4295 -51.9034 -178.5237 63.9649 -164.7984 68.5813 -48.9301 71.283 -55.3373 -172.8487 -29.2838 -152.733 89.658 87.536 -35.9132 -153.5222 -147.6239 88.9269 -28.6821 -167.6385 -48.2884 70.9745 70.0618 -170.5881 -51.3253 -54.2199 65.1302 -175.6069 14.7818 160.7116 -142.0969 3.8329 -19.729 -141.4342 99.4119 44.3266 -77.3785 163.4675 -159.2153 79.0795 -40.0744 -179.8778 58.4073 -60.9914 -52.4428 -174.1577 66.4436 63.9138 -57.8011 -177.1998 -179.519 58.19 -57.9865 53.351 -68.94 174.8835 -62.3268 175.3821 59.2056 57.1974 -179.5515 -59.4567 179.7499 -56.999 63.0958 -61.826 61.4251 -178.4801 -46.8834 -171.026 71.9489 -168.1819 67.6755 -49.3496 73.0133 -51.1293 -168.1544 30.9008 153.0153 -87.2096 154.3191 -83.5664 36.2087 -87.5647 34.5497 154.3248 -58.9676 177.45 62.8098 169.9533 46.3709 -68.2693 57.1213 -66.461 178.8988 -160.8774 77.8619 -41.6226 -32.8585 -154.1192 86.3963 79.7105 -41.5503 -161.0347 55.6355 -64.2671 177.0161 167.5141 47.6115 -71.1053 -67.9925 172.1049 53.3881 -158.4549 -41.95 84.4417 84.6994 -158.7958 -32.404 -40.4666 76.0383 -157.57 59.0858 177.9143 -62.008 -179.8235 -60.9951 59.0827 -50.0806 68.7479 -171.1744 -153.7602 -27.6957 85.9073 31.557 157.6215 -88.7755 -55.2847 65.7414 -177.6167 67.3081 -171.6659 -55.0239 -177.5029 -56.4768 60.1651 140.7842 20.282 -97.0777 22.7447 -97.7575 144.8829 -104.7029 134.7948 17.4352 -27.4278 -150.9492 89.8888 93.9812 -29.5402 -148.7021 -145.2416 91.237 -27.9249 5.921 124.5383 -115.5353 127.3588 -114.024 5.9025 -113.0764 5.5409 125.4673 25.8354 -91.0989 145.6198 148.743 31.8088 -91.4725 -91.0442 152.0215 28.7402 -14.6233 165.4403 105.3571 -74.5793 -137.525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.03572 -0.01194 -0.03029 0.01799 0.01001 0.02211 -0.07305 0.11246 0.15120 -0.12169 -0.01029 -0.03486 0.15147 0.11717 0.09995 0.01621 -0.02001 0.08450 0.03670 0.07891 0.10491 -0.26146 0.19513 -0.07480 0.04366 -0.07290 -0.14389 -0.03595 0.02092 -0.00103 -0.47072 0.49551 -0.05924 0.02632 0.12135 -0.49309 -0.00596 -0.08836 -0.10988 -0.04702 -0.09590 -0.56565 0.01716 0.05571 0.37593 0.22621 -0.43561 0.33718 0.26169 -0.13142 -0.01318 0.04222 -0.14086 0.06491 0.09133 0.02453 -0.13141 -0.01135 -0.07427 -0.08575 0.13834 0.16637 0.13515 -0.19889 0.40443 -0.10626 -0.12808 -0.10675 -0.03502 0.21002 -0.02005 -0.06904 0.00913 0.01351 0.00161 -0.00310 0.00898 0.00288 0.00420 0.00314 0.00105 0.00204 -0.00285 0.00100 0.00372 0.00721 -0.00068 0.00393 0.00054 0.00532 -0.00369 0.00020 -0.00386 -0.00076 -0.00667 0.00044 -0.00318 -0.00037 -0.00005 0.00000 0.00097 0.00009 -0.00043 0.00347 0.00000 0.00001 -0.00020 -0.00050 0.00006 0.00017 0.00012 0.00023 0.00003 -0.00074 0.00005 0.00033 0.00033 0.00014 0.00005 -0.00006 -0.00002 0.00059 -0.01197 0.00085 -0.00521 -0.00043 -0.00101 -0.00346 0.00598 -0.00103 -0.00109 0.00028 -0.00262 0.00401 0.00488 0.01206 0.00351 -0.01439 0.01429 -0.00457 0.00327 -0.01679 -0.00384 -0.01820 -0.03752 0.02214 -0.01221 -0.00960 -0.04560 0.03685 -0.04708 -0.00156 0.00226 0.02990 0.01418 -0.00179 0.01667 -0.03277 -0.03564 0.00620 -0.02555 -0.01415 -0.02617 0.04559 -0.04255 -0.02094 -0.02128 -0.03889 0.04829 -0.00304 0.01634 -0.07086 -0.00446 0.04682 -0.01155 0.04479 0.00722 0.00297 -0.03663 0.03321 -0.01037 -0.01766 -0.00301 0.01050 0.00799 -0.00117 0.02289 0.03771 0.00731 0.00502 -0.00062 0.44445 -0.47529 -0.29588 0.00886 0.23628 -0.00823 -0.18491 -0.37174 0.24740 0.30479 0.03261 -0.39178 -0.12226 0.19301 -0.27414 0.44369 0.00710 0.05273 -0.33381 0.03123 0.01246 0.19914 -0.30014 -0.18420 -0.21062 0.31074 -0.38627 -0.39824 -0.15855 0.20729 0.23339 -0.07037 -0.33337 0.71141 0.17415 0.09631 -0.13315 0.00541 -0.34167 -0.27410 -0.12569 -0.74606 0.49094 0.10221 -0.27980 0.58147 -0.42815 -0.23223 0.61224 -0.13819 0.00034 0.20429 -0.05770 0.03769 -0.30802 0.20534 -0.35718 -0.01065 0.58155 -0.73175 0.10439 -0.41398 0.25250 -0.01690 0.21437 -0.06124 0.03786 -0.22409 0.05328 0.53910 0.14784 0.19653 -0.07635 -0.47002 -0.12280 0.13487 -0.28302 -0.08615 0.18502 0.01643 -0.39556 0.66769 0.45592 -0.13411 0.10722 -0.32067 -0.74316 1.26440 -0.10274 0.51159 0.36487 -0.79822 -0.79234 -0.00598 -0.51226 0.19770 -0.64672 -0.01526 -0.23966 0.10120 -0.45589 -0.14868 -0.00963 -0.24244 0.18399 -0.10519 -0.05061 -0.18447 0.01329 -0.42170 0.02972 0.01440 0.04350 -0.10881 0.06497 0.37919 0.24726 -0.03786 -0.07418 0.42971 -0.01019 0.18797 -0.01976 0.03175 -0.21362 -0.13307 0.17638 -0.52349 0.67393 0.19529 -0.01103 -0.03872 0.52577 -0.46649 -0.12120 0.26409 -0.78404 -0.92418 0.25123 -0.17711 0.26030 -0.55407 -0.08631 0.07586 0.41197 0.17766 0.55592 0.15620 0.09019 0.89533 -1.40491 0.37496 -0.16550 -0.38090 1.15095 -0.00103 -0.07809 -0.02008 0.09977 0.58631 1.16116 -0.91455 -0.33181 -1.23047 -0.30708 1.27789 -0.27243 -0.46726 0.45036 -0.24644 0.00475 0.10361 -0.20989 0.02807 -0.10214 0.20732 0.11809 -0.08758 -0.02581 0.00261 -0.25199 -0.04880 -0.04720 -0.48896 0.15258 0.20108 0.25698 -0.08214 -0.31543 0.02467 0.26303 -0.05090 -0.08215 -0.00982 0.01913 -0.06701 -0.02077 -0.06025 -0.03978 0.02754 -0.01976 -0.04872 0.00668 0.01315 0.04921 -0.04961 -0.00820 -0.02014 -0.00751 0.01615 -0.01501 0.02166 0.00703 0.00352 -0.00544 0.02209 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -1.5425 2.2370 -3.9353 4.7822 -188.0586 -154.7756 -146.9906 -19.7405 -17.8483 -1.1230 -24.7837 8.4993 16.2844 -19.7405 -17.8483 -1.1230 -163.8290 21.1836 -14.3652 44.9828 21.3186 -108.7254 -5.2320 -5.3375 -4.2329 -14.1802 -11529.6657 -1948.5013 -1001.2121 -431.1178 -661.0368 -44.0173 -25.8257 -63.5122 -16.3626 -2118.1516 -1812.3287 -464.9677 -54.0663 -28.1961 22.5021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2335999999998 AuxInfo=1/0/N:22,19,11,16,20,24,10,17,21,23,15,7,6,9,12,8,14,25,13,5,18,4,2,3,1/CRV:17.3,18.3,23.1,24.1/rA:55OO1O1CCCCCCCCCCC3CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4s6;s5;s8;s5;s6s10;s9;s12;s2s4;s9s14;s8;s13s16;s1s13;s5;s12;s18s20;s13;s18;s23;s1s3s24;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5152352 0.1246179 0.1141994 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= 292 293 296 296 296 MxSgAt= 55 MxSgA2= 55. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F 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= 22155 NPrTT= 111300 LenC2= 19558 LenP2D= 61642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.22D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 294 295 295 296 296 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1079.98005895718 -1080.18036160915 -0.200302651969 -1080.37667717182 -0.196315562670 -1078.89326676146 1.483410410357 -1080.38021505912 -1.486948297654 -1080.54956493782 -0.169349878699 -1080.55129378337 -0.001728845551 -1080.55164305270 -0.000349269335 -1080.55172907298 -0.000086020276 -1080.55174831121 -0.000019238235 -1080.55223010461 -0.000481793394 -1080.55224397998 -0.000013875377 -1080.55224233812 0.000001641860 -1080.55224420380 -0.000001865677 -1080.55224426831 -0.000000064506 -1080.55224426960 -0.000000001290 -1080.55224426963 -0.000000000034 -1080.55224426982 -0.000000000189 -1080.55224426975 0.000000000070 -1080.55224427 19 1.076151316583e+03 -7.331332135747e+03 2.766651361351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 939524096 MDV= 939326467 LenX= 939326467 LenY= 939229926 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. -6.06855370e-01 8.80097591e-01 -1.54826320e+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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000671807 -0.002421255 0.002323254 -0.049556573 -0.059421116 0.007143391 0.058489447 0.025182901 0.031865208 0.003688224 -0.000200244 0.006176481 -0.004186958 0.005989289 -0.005464580 -0.004384748 0.005187919 -0.008503485 -0.006308005 -0.003977446 0.004501044 -0.001096992 -0.000482151 0.001960033 0.003382973 0.001205008 -0.007510156 -0.003006126 0.005397978 0.005144525 -0.000625878 0.003545482 -0.006041520 0.000400976 0.002285703 0.006523599 0.000001757 -0.002756553 -0.013026231 0.034301565 0.044286881 -0.008610687 0.009519038 -0.007250643 0.002055906 -0.000682703 0.007485818 0.003077403 0.005899847 0.003956628 0.000558338 -0.005597461 -0.004726424 0.002629781 0.001963332 -0.001076743 0.005050120 -0.005619213 -0.007803475 -0.001152264 0.002455260 -0.009099827 0.003367600 0.000025191 -0.000671618 0.006126459 -0.008326347 -0.000431559 -0.016062740 0.003786206 0.006811290 -0.013247964 -0.031553866 -0.012441184 -0.020934951 -0.001519465 -0.006172178 -0.001317307 0.001513553 0.008598974 0.001893999 0.003459025 -0.004014871 -0.003520357 0.000674779 -0.001642892 0.002395979 0.001569112 -0.000434556 -0.006443743 -0.000461829 0.000658472 -0.000104376 -0.001084243 -0.000377207 0.001909077 -0.001603333 0.001320793 -0.000778826 0.000890644 -0.001448846 -0.001600977 0.000052475 0.001144704 0.003701166 -0.004217240 0.002162341 -0.000068272 0.000529566 0.003919084 -0.000977877 0.000558906 0.000339740 -0.004189164 0.002342984 -0.000833938 0.000880768 -0.004271420 -0.000176864 0.000380749 0.000380510 0.002143050 0.001422974 0.001645571 0.004708815 0.003113109 -0.004972513 0.000905681 0.000161462 0.001664114 -0.004193632 0.003610713 -0.001247987 -0.001721671 -0.001308348 -0.001040783 0.000685937 0.001944634 -0.001200428 0.002324363 -0.001086945 0.001167617 0.000691969 -0.002910277 0.000722604 -0.005229174 0.002073123 0.000478432 0.001499681 -0.000323862 -0.004180184 0.000405589 0.002174948 0.004042935 -0.002567583 0.001273733 0.000519922 -0.000567630 0.002399469 0.001158893 -0.000966555 0.003447687 0.000130642 0.000263743 0.003898178 0.059421116 0.010557690 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1080.57377216448 -1080.57375464137 0.000017523113 -1080.57375506236 -0.000000420994 -1080.57414265878 -0.000387596412 -1080.57415145131 -0.000008792534 -1080.57414505565 0.000006395657 -1080.57415239156 -0.000007335904 -1080.57415269234 -0.000000300783 -1080.57415269428 -0.000000001938 -1080.57415269491 -0.000000000631 -1080.57415269495 -0.000000000046 -1080.57415269501 -0.000000000058 -1080.57415270 12 1.075083389971e+03 -7.299370104146e+03 2.751169429077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 939524096 MDV= 939326467 LenX= 939326467 LenY= 939229926 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799697 -18.756972 -18.746020 -10.025964 -9.983509 -9.975411 -9.927437 -9.924829 -9.923369 -9.922717 -9.921105 -9.919820 -9.913982 -9.913326 -9.911242 -9.907830 -9.905268 -9.905181 -9.904952 -9.903112 -9.902352 -9.902332 -9.902158 -9.889180 -9.885144 -1.001105 -0.941758 -0.936175 -0.821771 -0.798362 -0.754951 -0.732297 -0.720318 -0.711156 -0.681340 -0.666789 -0.659063 -0.631305 -0.622484 -0.603107 -0.581558 -0.577119 -0.554641 -0.540066 -0.534463 -0.519149 -0.503853 -0.499706 -0.485912 -0.461722 -0.461094 -0.442132 -0.441987 -0.429551 -0.422285 -0.410471 -0.405807 -0.403388 -0.399675 -0.393110 -0.389036 -0.379525 -0.376478 -0.371294 -0.369371 -0.361754 -0.356777 -0.355078 -0.350667 -0.347321 -0.345335 -0.332745 -0.331001 -0.328690 -0.326570 -0.321761 -0.318491 -0.309599 -0.308692 -0.303377 -0.298860 -0.294908 -0.290154 -0.284410 -0.284022 -0.278697 -0.274411 -0.258757 -0.256439 -0.243010 -0.237088 -0.221970 -0.194404 -0.064189 -0.043910 0.032414 0.054217 0.057811 0.063801 0.065895 0.073455 0.074685 0.081384 0.087116 0.089355 0.096130 0.097831 0.101756 0.105375 0.109294 0.110079 0.116699 0.117281 0.119939 0.121177 0.124524 0.130711 0.136221 0.138298 0.139811 0.144729 0.147457 0.148871 0.152038 0.159350 0.164802 0.171933 0.176398 0.177458 0.182406 0.183615 0.185145 0.191578 0.194048 0.195525 0.203714 0.207728 0.210975 0.216205 0.216961 0.219880 0.222745 0.230830 0.233636 0.236924 0.239033 0.246836 0.253747 0.256572 0.262009 0.275171 0.279887 0.283812 0.285495 0.294102 0.297229 0.298806 0.306170 0.317156 0.321323 0.322752 0.327750 0.328356 0.329974 0.341073 0.341585 0.346758 0.353187 0.355515 0.363077 0.370573 0.373809 0.376914 0.383026 0.394335 0.399450 0.408453 0.414401 0.415174 0.424283 0.430173 0.432675 0.437352 0.445062 0.447166 0.454246 0.458959 0.466918 0.473069 0.475752 0.485742 0.489887 0.492076 0.497864 0.508114 0.511288 0.516085 0.523725 0.534742 0.540027 0.542561 0.558512 0.567035 0.573577 0.585256 0.587509 0.591975 0.619998 0.630173 0.636895 0.664488 0.674377 0.681980 0.706469 0.711946 0.748456 0.752714 0.770923 0.777025 0.784767 0.801853 0.819191 0.834181 0.849963 0.853419 0.872228 0.873999 0.886179 0.896898 0.903544 0.917024 0.927280 0.933565 0.940410 0.949400 0.956818 0.972873 0.976943 0.985355 0.993707 0.999272 1.021808 1.032440 1.052716 1.064247 1.067410 1.072398 1.083908 1.088220 1.095005 1.103668 1.119145 1.132912 1.137830 1.148275 1.158786 1.165233 1.174947 1.184854 1.197228 1.201685 1.211264 1.230360 1.233882 1.245099 1.251415 1.257566 1.273447 1.284814 1.313694 1.339299 1.344300 1.362583 1.398019 1.410099 1.416706 1.433264 1.459561 1.477675 1.538136 1.590450 1.652967 1.669568 1.736388 1.837152 22.386878 22.426484 22.494848 22.533474 22.554029 22.575811 22.604595 22.613416 22.619968 22.630307 22.641902 22.644483 22.664049 22.667825 22.681189 22.690488 22.700461 22.714501 22.721145 22.749657 22.762505 22.774441 41.530008 41.571607 41.586092 29.114829 29.116978 29.116790 15.956979 15.955147 15.959300 15.958812 15.955592 15.957170 15.957703 15.956044 15.954104 15.956952 15.957720 15.956276 15.957811 15.954526 15.956552 15.956528 15.957232 15.955494 15.956852 15.956511 15.955567 15.955413 2.461489 2.599933 2.715321 1.399357 1.344547 1.408731 1.475571 1.402313 1.415644 1.446019 1.486585 1.535530 1.555207 1.352915 1.415886 1.357107 1.453594 1.413460 1.445732 1.712362 1.355130 1.267029 1.388096 1.291562 1.149544 1.195469 1.202790 1.040521 1.034278 1.101771 1.089634 1.088053 1.602738 1.337700 1.291509 1.276820 1.267011 1.207256 1.306492 1.245791 1.357037 1.457564 1.604636 1.452101 1.390652 1.174527 1.227222 1.372830 1.389096 1.247239 1.220116 1.285843 1.338306 1.658095 1.436898 1.432896 1.500435 1.523138 1.438345 1.338097 1.420885 1.362854 1.488823 1.521069 1.994516 1.674945 2.397191 2.306960 1.981118 2.243917 1.810128 1.128561 1.111425 1.161069 1.123207 1.252881 1.210872 1.254510 1.176723 1.271378 1.283162 1.188476 1.288111 1.142139 1.253688 1.387120 1.156922 1.159924 1.436683 1.387821 1.219913 1.277333 1.271869 1.404022 1.285672 1.395683 1.432368 1.222288 1.238258 1.369890 1.331495 1.301527 1.463298 1.317018 1.281260 1.332941 1.287685 1.415716 1.306338 1.260938 1.575488 1.274916 1.438032 1.265651 1.413640 1.432619 1.459991 1.472613 1.484317 1.452702 1.390212 1.445662 1.528904 1.507385 1.642026 1.523722 1.590283 1.967355 1.899414 1.715232 1.730103 1.724901 1.588724 1.730173 1.799584 1.801072 1.571502 1.665074 1.721583 1.885792 1.851863 2.011334 2.087925 1.961590 2.175720 1.978660 2.070520 2.123535 2.004031 2.295706 2.345433 2.475555 2.402055 2.074070 2.266270 2.406932 1.965139 2.059066 2.501017 2.046793 2.049871 2.402863 2.194289 2.329824 2.050675 2.173136 2.253582 2.195132 2.151592 2.418529 2.005031 1.942990 2.302270 2.398650 2.183917 2.154179 1.997420 2.023069 2.093845 2.025205 1.925380 2.050014 2.002183 2.207014 2.067726 1.897434 2.143733 2.020995 2.169107 2.056486 2.210938 2.167473 2.402966 2.510766 2.428170 2.309349 2.560777 2.465728 2.576002 2.449996 2.616788 2.840674 2.747421 2.918186 2.600723 2.793353 2.966075 2.915635 2.905624 2.815264 2.886966 2.991520 2.971720 2.881844 3.037884 2.858210 2.971878 2.825513 3.012811 2.813072 3.018205 2.800844 2.739352 2.868265 2.826571 2.872063 2.721951 2.830888 2.780431 2.759920 2.751148 2.754224 2.770787 2.765459 2.736466 2.887077 2.789861 2.867688 2.880168 2.858770 2.853257 2.923569 2.856056 2.801986 2.947675 2.904963 2.957219 3.007412 2.905852 2.924557 2.905050 3.014640 3.005290 3.426371 3.198062 3.345936 3.401425 4.929564 5.130168 5.468984 57.419611 57.411274 57.422935 57.416070 57.410230 57.406080 57.405626 57.400513 57.409815 57.404244 57.392517 57.392174 57.381927 57.387713 57.387434 57.403764 57.379304 57.388185 57.394053 57.399168 57.398063 57.405966 105.846459 105.841954 105.839518 1.075083389971D+03 PT14949.200S 2018-02-10T04:57:23.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13239 0.85920 0.94897 0.92466 1.05092 1.19517 1.18304 0.20966 0.38029 0.36941 1.13244 0.85921 0.97269 0.84103 1.24475 1.19545 0.96838 0.32644 0.27115 0.34226 1.13245 0.85922 0.97647 0.82113 1.10549 1.08569 1.22182 0.26981 0.35595 0.34200 1.17422 0.81384 0.72854 0.52645 0.85004 0.89817 0.89587 -0.11236 -0.04943 0.05973 1.17435 0.81375 0.71840 0.59914 0.86555 0.84516 0.86835 -0.05666 -0.06649 -0.09635 1.17429 0.81410 0.73754 0.55571 0.87859 0.88005 0.87558 0.10879 0.07878 0.13298 1.17417 0.81430 0.72924 0.63523 0.86269 0.95681 0.88483 0.13878 0.27606 0.15831 1.17433 0.81394 0.71682 0.61317 0.86258 0.86222 0.89055 -0.00992 0.03892 0.16606 1.17428 0.81391 0.71673 0.61322 0.86855 0.86141 0.90147 0.05105 0.03844 0.11379 1.17428 0.81408 0.72048 0.67908 0.89932 0.88524 0.88134 0.20300 0.16372 0.16708 1.17428 0.81420 0.72596 0.62251 0.90309 0.86825 0.89817 0.19914 0.10925 0.14028 1.17433 0.81389 0.71611 0.62125 0.87509 0.85759 0.88598 0.05451 0.03108 0.10709 1.17434 0.81379 0.71947 0.53293 0.84722 0.87105 0.86747 -0.08189 -0.03349 -0.07361 1.17456 0.81363 0.79153 0.34459 0.91131 0.90770 0.67362 0.11169 0.09033 0.17199 1.17422 0.81402 0.72261 0.66726 0.87546 0.91875 0.90431 0.07446 0.22014 0.22605 1.17424 0.81407 0.71670 0.66606 0.86094 0.89578 0.91465 0.08843 0.20029 0.20453 1.17426 0.81406 0.71835 0.66685 0.87814 0.88568 0.90744 0.13722 0.12655 0.20536 1.17450 0.81365 0.74091 0.55646 0.80363 0.90110 0.79652 -0.06819 0.02872 -0.09736 1.17419 0.81418 0.72160 0.73432 0.93074 0.92707 0.87451 0.26390 0.25577 0.15330 1.17425 0.81416 0.72004 0.63952 0.85564 0.89425 0.92585 0.08920 0.15678 0.28815 1.17427 0.81410 0.72124 0.64591 0.88342 0.85232 0.93847 0.13969 0.09939 0.28533 1.17417 0.81418 0.72038 0.73201 0.93987 0.93266 0.86406 0.23185 0.27384 0.14494 1.17422 0.81415 0.72049 0.66626 0.88245 0.91786 0.89022 0.12808 0.19942 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0.86751 0.88710 0.21504 0.11692 0.11945 1.17434 0.81390 0.71642 0.61942 0.86927 0.85518 0.88940 0.04505 0.04417 0.10291 1.17437 0.81380 0.71761 0.55259 0.84383 0.86716 0.85959 -0.06826 -0.03597 -0.08323 1.17464 0.81366 0.78956 0.38337 0.90159 0.89420 0.65481 0.11150 0.08998 0.18691 1.17425 0.81404 0.72255 0.67077 0.86554 0.92016 0.90195 0.07176 0.21974 0.21505 1.17426 0.81408 0.71619 0.68136 0.85371 0.89706 0.91309 0.08577 0.19819 0.20530 1.17428 0.81407 0.71738 0.68403 0.87470 0.87979 0.90716 0.12606 0.12904 0.21053 1.17458 0.81366 0.74007 0.57295 0.75901 0.89248 0.81765 -0.07224 0.01969 -0.04320 1.17423 0.81421 0.72010 0.74528 0.92497 0.92171 0.86668 0.26250 0.25457 0.15407 1.17428 0.81418 0.71968 0.64769 0.84688 0.88856 0.92577 0.09062 0.15276 0.27669 1.17428 0.81413 0.72045 0.65721 0.87727 0.84679 0.93859 0.13532 0.10492 0.27011 1.17421 0.81422 0.72009 0.73228 0.93156 0.92984 0.85760 0.22528 0.26804 0.14749 1.17426 0.81416 0.72325 0.65392 0.90909 0.88540 0.88090 0.21579 0.15269 0.14881 1.17423 0.81421 0.72600 0.65237 0.90609 0.90753 0.87977 0.16847 0.14829 0.16874 1.17468 0.81395 0.80436 0.26406 0.81457 0.75486 0.85633 0.07822 0.13876 0.15101 0.51514 0.21975 0.51430 0.25491 0.50699 0.20382 0.51525 0.28237 0.51782 0.22646 0.51631 0.26292 0.51588 0.25237 0.51162 0.26649 0.51433 0.27487 0.51661 0.27684 0.51054 0.22942 0.50590 0.25641 0.51724 0.25097 0.51643 0.27818 0.51670 0.28162 0.51432 0.27163 0.51290 0.26163 0.51145 0.25594 0.51313 0.26416 0.51682 0.25886 0.51522 0.24992 0.51055 0.23444 0.51610 0.26319 0.51374 0.25092 0.50909 0.24055 0.51478 0.26838 0.51428 0.25180 0.51418 0.24602 0.50828 0.22889 0.50837 0.22726 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 O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.253110 -0.199523 -0.197328 0.228310 0.319065 -0.214544 -0.648701 -0.081790 -0.174328 -0.581102 -0.453528 -0.130044 0.358515 -0.000226 -0.575805 -0.539018 -0.517047 0.325353 -0.838329 -0.537120 -0.539088 -0.800604 -0.558264 -0.545689 0.149209 0.265108 0.230781 0.289199 0.202377 0.255718 0.220775 0.231751 0.221893 0.210801 0.206551 0.260045 0.237696 0.231792 0.205392 0.201674 0.214055 0.225463 0.232604 0.222711 0.224315 0.234860 0.255010 0.220711 0.235333 0.250360 0.216843 0.233920 0.239798 0.262835 0.264363 0.00000 -8.76657452e-01 7.91823509e-01 -1.17708904e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2282 2.0126 -2.9919 4.2387 -197.2271 -155.5640 -145.2490 -24.2341 -14.6218 -2.1340 -31.2137 10.4493 20.7644 -24.2341 -14.6218 -2.1340 -202.3509 11.7118 -1.1027 36.1168 6.9697 -72.3444 6.2772 -5.9430 2.9979 -7.9762 -11617.2455 -2060.9999 -1065.8228 -622.5293 -476.2819 -102.8838 -22.1879 -32.8352 -7.1716 -2169.9251 -1737.1130 -496.7445 -56.7608 -32.6979 21.7182 0 -1080.5741527 4.101E-9 2.793E-5 -23.2066445,7.7688176,15.4378269,-18.0174725,-10.8709811,-1.5866006 C01 [X(C22H30O3)] -0.8766575 0.7918235 -1.177089 @ 0.000005918 0.000019083 -0.000069151 0.000002788 0.000041872 0.000033417 0.000012452 0.000010176 0.000001863 -0.000070881 0.000020503 -0.000026821 0.000024372 0.000024711 -0.000001502 0.000001217 0.000039019 0.000035283 0.000085052 0.000023539 -0.000018733 0.000004794 0.000012529 -0.000034522 0.000013079 -0.000016583 0.000047682 -0.000044123 -0.000013710 -0.000063240 0.000011999 -0.000006665 0.000056151 -0.000020208 0.000025575 0.000036241 -0.000003535 -0.000005585 -0.000021773 -0.000010286 -0.000129793 -0.000042587 0.000011911 0.000017650 -0.000030663 0.000035757 0.000036249 0.000034231 -0.000056133 -0.000009809 -0.000019946 0.000074042 -0.000055523 0.000057778 -0.000003063 0.000009412 -0.000017184 -0.000014642 0.000000524 0.000016115 0.000006219 0.000069652 0.000030539 -0.000037038 0.000023902 -0.000015331 -0.000011080 -0.000017237 -0.000046438 0.000020800 0.000005529 0.000016295 -0.000029534 -0.000064706 0.000083045 0.000004123 -0.000001712 -0.000026378 -0.000049305 0.000023542 0.000013073 -0.000017664 0.000002060 -0.000005300 -0.000002239 0.000003365 0.000000291 -0.000034043 0.000004696 -0.000005629 0.000037788 0.000012525 -0.000011965 0.000000653 0.000027575 0.000026856 0.000019976 -0.000000643 -0.000004154 0.000018738 -0.000000932 -0.000047450 -0.000010632 -0.000007746 0.000006619 -0.000008598 -0.000016579 0.000003249 -0.000004323 0.000003117 0.000018213 -0.000002233 -0.000017516 -0.000000268 -0.000031620 0.000013040 -0.000002922 -0.000001883 -0.000012461 0.000000418 0.000011001 -0.000003690 0.000002950 0.000024889 0.000015417 -0.000001787 0.000001704 0.000006586 -0.000000588 0.000019634 -0.000012657 0.000009629 -0.000006938 -0.000018819 0.000000563 -0.000005792 0.000005715 -0.000005143 0.000009929 -0.000022161 -0.000006322 -0.000015495 -0.000007651 -0.000010475 0.000026395 -0.000015532 -0.000010109 0.000008229 -0.000001244 0.000019429 -0.000015803 0.000006231 0.000001823 -0.000014819 -0.000013178 0.000002313 -0.000005973 -0.000006478 0.000018102 0.000025709 -0.000016553 -0.000029708 0.000008715 -0.000008628 0.000003920 312.2335999999998 AuxInfo=1/0/N:22,19,11,16,20,24,10,17,21,23,15,7,6,9,12,8,14,25,13,5,18,4,2,3,1/CRV:17.3,18.3,23.1,24.1/rA:55OO1O1CCCCCCCCCCC3CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4s6;s5;s8;s5;s6s10;s9;s12;s2s4;s9s14;s8;s13s16;s1s13;s5;s12;s18s20;s13;s18;s23;s1s3s24;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000250790 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C22H30O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.2335999999998 0 1 AuxInfo=1/0/N:22,19,11,16,20,24,10,17,21,23,15,7,6,9,12,8,14,25,13,5,18,4,2,3,1/CRV:17.3,18.3,23.1,24.1/rA:55OO1O1CCCCCCCCCCC3CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4s6;s5;s8;s5;s6s10;s9;s12;s2s4;s9s14;s8;s13s16;s1s13;s5;s12;s18s20;s13;s18;s23;s1s3s24;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20840.inp" -scrdir="/scratch/" chk=000250790-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250790 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000033 0.013449 0.003985 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.580449e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2392.5431557910 310 720 310 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C22H30O3 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 0 312.2335999999998 AuxInfo=1/0/N:22,19,11,16,20,24,10,17,21,23,15,7,6,9,12,8,14,25,13,5,18,4,2,3,1/CRV:17.3,18.3,23.1,24.1/rA:55OO1O1CCCCCCCCCCC3CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4s6;s5;s8;s5;s6s10;s9;s12;s2s4;s9s14;s8;s13s16;s1s13;s5;s12;s18s20;s13;s18;s23;s1s3s24;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5152353 0.1246179 0.1141994 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= 22155 NPrTT= 111300 LenC2= 19558 LenP2D= 61642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.22D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 294 296 296 297 298 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1080.01771930478 -1080.20358522295 -0.185865918169 -1080.32655510779 -0.122969884842 -1079.33645854453 0.990096563263 -1080.48399181086 -1.147533266333 -1080.55293606522 -0.068944254356 -1080.57311862890 -0.020182563685 -1080.57377909932 -0.000660470419 -1080.57385702714 -0.000077927823 -1080.57388888673 -0.000031859583 -1080.57413233163 -0.000243444906 -1080.57414500010 -0.000012668468 -1080.57414226215 0.000002737956 -1080.57414527024 -0.000003008095 -1080.57414539813 -0.000000127891 -1080.57414539918 -0.000000001046 -1080.57414539936 -0.000000000180 -1080.57414539939 -0.000000000035 -1080.57414539941 -0.000000000015 -1080.57414540 19 1.075083409273e+03 -7.299370177708e+03 2.751169467245e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311200 IEndB= 311200 NGot= 939524096 MDV= 939325947 LenX= 939325947 LenY= 939229406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523232 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 2.53D+02 5.66D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 5.92D+01 1.09D+00. 165 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 2.10D-01 3.88D-02. 165 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 1.34D-04 7.03D-04. 87 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 7.98D-09 8.21D-06. 5 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 7.20D-13 8.63D-08. 2 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 1.09D-15 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 754 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.994 6.645 218.414 -2.537 1.981 187.148 404.358 29.074 393.629 -9.352 9.717 347.453 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13454.500S 2018-02-10T05:53:52.000+01:00 -18.79970 -18.75697 -18.74602 -10.02596 -9.98351 -9.97541 -9.92744 -9.92483 -9.92337 -9.92272 -9.92111 -9.91982 -9.91398 -9.91332 -9.91124 -9.90783 -9.90527 -9.90518 -9.90495 -9.90311 -9.90235 -9.90233 -9.90216 -9.88918 -9.88514 -1.00111 -0.94176 -0.93617 -0.82177 -0.79836 -0.75495 -0.73230 -0.72032 -0.71116 -0.68134 -0.66679 -0.65906 -0.63130 -0.62248 -0.60311 -0.58156 -0.57712 -0.55464 -0.54007 -0.53446 -0.51915 -0.50385 -0.49971 -0.48591 -0.46172 -0.46109 -0.44213 -0.44199 -0.42955 -0.42228 -0.41047 -0.40581 -0.40339 -0.39968 -0.39311 -0.38904 -0.37952 -0.37648 -0.37129 -0.36937 -0.36175 -0.35678 -0.35508 -0.35067 -0.34732 -0.34533 -0.33274 -0.33100 -0.32869 -0.32657 -0.32176 -0.31849 -0.30960 -0.30869 -0.30338 -0.29886 -0.29491 -0.29015 -0.28441 -0.28402 -0.27870 -0.27441 -0.25876 -0.25644 -0.24301 -0.23709 -0.22197 -0.19440 -0.06419 -0.04391 0.03241 0.05422 0.05781 0.06380 0.06590 0.07346 0.07468 0.08138 0.08712 0.08936 0.09613 0.09783 0.10176 0.10538 0.10929 0.11008 0.11670 0.11728 0.11994 0.12118 0.12452 0.13071 0.13622 0.13830 0.13981 0.14473 0.14746 0.14887 0.15204 0.15935 0.16480 0.17193 0.17640 0.17746 0.18240 0.18361 0.18515 0.19158 0.19405 0.19553 0.20371 0.20773 0.21097 0.21620 0.21696 0.21988 0.22274 0.23083 0.23364 0.23692 0.23903 0.24684 0.25375 0.25657 0.26201 0.27517 0.27989 0.28381 0.28550 0.29410 0.29723 0.29880 0.30617 0.31716 0.32132 0.32275 0.32775 0.32836 0.32998 0.34107 0.34159 0.34676 0.35319 0.35551 0.36308 0.37057 0.37381 0.37691 0.38303 0.39433 0.39945 0.40845 0.41440 0.41517 0.42428 0.43017 0.43268 0.43735 0.44506 0.44717 0.45425 0.45896 0.46692 0.47307 0.47575 0.48574 0.48989 0.49208 0.49786 0.50811 0.51129 0.51609 0.52372 0.53474 0.54003 0.54256 0.55851 0.56704 0.57358 0.58526 0.58751 0.59197 0.61999 0.63017 0.63689 0.66449 0.67438 0.68198 0.70647 0.71194 0.74846 0.75272 0.77092 0.77703 0.78476 0.80185 0.81919 0.83418 0.84996 0.85341 0.87223 0.87400 0.88618 0.89690 0.90354 0.91702 0.92728 0.93356 0.94041 0.94940 0.95682 0.97287 0.97694 0.98535 0.99371 0.99928 1.02181 1.03244 1.05272 1.06424 1.06741 1.07240 1.08391 1.08822 1.09500 1.10367 1.11914 1.13291 1.13783 1.14827 1.15879 1.16523 1.17495 1.18485 1.19723 1.20168 1.21126 1.23036 1.23388 1.24510 1.25141 1.25756 1.27345 1.28481 1.31370 1.33930 1.34430 1.36259 1.39802 1.41010 1.41671 1.43326 1.45956 1.47767 1.53814 1.59045 1.65297 1.66957 1.73639 1.83715 22.38688 22.42648 22.49485 22.53347 22.55403 22.57581 22.60460 22.61342 22.61997 22.63031 22.64190 22.64448 22.66405 22.66782 22.68119 22.69049 22.70046 22.71450 22.72115 22.74966 22.76251 22.77444 41.53001 41.57161 41.58609 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 O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.253094 -0.199520 -0.197329 0.228275 0.319108 -0.214582 -0.648660 -0.081736 -0.174322 -0.581073 -0.453512 -0.130025 0.358510 -0.000246 -0.575824 -0.539058 -0.516998 0.325261 -0.838342 -0.537132 -0.539055 -0.800596 -0.558281 -0.545691 0.149233 0.265115 0.230774 0.289199 0.202364 0.255722 0.220762 0.231733 0.221892 0.210801 0.206543 0.260048 0.237699 0.231800 0.205388 0.201663 0.214050 0.225465 0.232599 0.222710 0.224317 0.234863 0.255006 0.220708 0.235334 0.250358 0.216843 0.233938 0.239801 0.262834 0.264361 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C C C C C C C C C C C C C C C -0.253094 -0.199520 -0.197329 0.228275 0.319108 0.050532 -0.128687 0.120628 0.081400 -0.128577 -0.020819 0.076519 0.358510 -0.000246 -0.078077 -0.101870 -0.101285 0.325261 -0.157568 -0.077953 -0.063341 -0.098061 -0.084541 -0.018496 0.149233 0.00000 8.91255915e-01 -7.67751760e-01 -1.18209141e+00 2.76994287e+02 6.64473077e+00 2.18413672e+02 -2.53671902e+00 1.98052822e+00 1.87148183e+02 -12.0582 -5.6422 -0.0006 -0.0003 0.0009 5.6276 37.5221 39.7666 57.0313 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.3083 39.7061 57.0182 75.5133 84.4202 121.1305 135.7311 145.1932 155.3792 190.6824 201.9603 210.5382 231.7576 238.8845 255.0383 272.6893 292.0191 299.0583 302.7340 323.8972 331.0095 351.4567 357.9015 374.8925 388.7362 407.9891 415.8929 444.0586 464.8163 482.9778 500.2472 515.0600 525.3992 531.7032 552.6832 581.0244 607.7286 629.0823 635.4034 659.6887 665.2559 687.4684 720.6378 771.0111 780.8143 792.4932 795.6194 809.8458 828.3315 832.4326 856.3124 861.6638 864.9066 900.0440 902.5525 916.4316 920.9527 943.2757 953.9619 965.9092 968.7949 979.3050 993.3503 1006.8436 1014.4462 1017.8962 1020.3830 1031.9135 1041.4366 1057.8687 1061.5060 1069.2433 1072.3028 1081.2717 1084.1574 1103.9748 1111.5682 1117.2676 1123.8267 1132.2766 1135.1575 1140.0741 1150.2420 1170.8809 1179.3294 1187.6437 1196.1606 1206.9061 1211.4939 1216.7064 1226.1168 1240.6146 1252.3086 1259.0908 1269.2426 1274.7320 1281.7888 1289.4021 1294.7826 1298.0077 1302.3120 1309.3789 1311.6763 1314.5185 1318.7823 1322.4047 1336.8163 1337.7623 1349.7656 1359.7869 1366.3430 1394.8798 1397.0641 1437.5978 1443.3697 1443.9924 1458.2669 1465.1021 1467.7396 1472.1036 1475.1196 1476.8759 1479.4374 1483.0582 1485.6851 1492.1339 1497.1203 1594.3935 1698.5531 2899.7482 2914.4609 2942.4969 2961.7628 2978.6388 2982.9802 2987.6324 2995.0530 3000.2510 3004.8088 3005.8990 3017.1073 3020.0171 3020.7329 3023.8718 3040.0182 3050.3022 3054.4483 3057.7486 3065.2353 3071.6030 3074.7941 3079.0360 3082.3187 3096.4716 3097.3946 3097.9787 3099.3270 3138.5249 3200.9251 3.9170 5.5443 8.3855 2.8305 3.7332 2.3870 3.9882 2.7765 2.8469 1.9855 1.5825 1.9567 2.3074 2.2085 2.0616 2.1824 3.6239 2.6781 2.8378 2.2275 3.1273 2.5845 3.4836 4.3888 2.4697 3.1409 2.7743 3.9621 2.8709 3.2336 3.7824 2.5710 2.9098 2.8906 3.2919 3.1566 3.2105 3.6207 3.2371 3.8564 3.2515 3.0141 4.0241 1.6488 2.8253 2.4667 2.7297 2.2659 2.0666 2.0712 2.8344 2.6120 1.9905 1.9031 1.6059 2.1462 1.7279 1.9827 1.8698 1.9177 2.2489 3.1914 2.1324 1.8201 2.3005 2.1318 1.6892 1.9871 1.6618 1.7462 1.7763 1.9246 1.7429 1.9410 3.0092 1.9962 2.2745 1.9899 2.3296 2.1550 1.8452 1.7548 2.0261 2.1745 1.5890 1.6812 1.5238 1.4448 1.7276 1.7560 1.7646 1.6394 1.5227 2.1484 1.7153 1.4300 1.4771 1.5959 1.9528 1.4737 1.4576 1.5903 1.4683 1.3176 1.4995 1.4420 1.4479 1.3031 1.4656 1.5287 2.4130 1.1938 1.2082 1.0845 1.2176 1.0891 1.0748 1.0803 1.0787 1.0782 1.0850 1.0677 1.0764 1.0535 1.0760 1.0791 1.0668 10.1443 12.6441 1.0805 1.0808 1.0674 1.0593 1.0548 1.0634 1.0593 1.0614 1.0599 1.0623 1.0416 1.0642 1.0645 1.0801 1.0798 1.0997 1.1005 1.0934 1.0996 1.1009 1.0989 1.0987 1.1009 1.1026 1.0563 1.0984 1.1005 1.0987 1.0925 1.1144 0.0032 0.0052 0.0161 0.0095 0.0157 0.0206 0.0433 0.0345 0.0405 0.0425 0.0380 0.0511 0.0730 0.0743 0.0790 0.0956 0.1821 0.1411 0.1532 0.1377 0.2019 0.1881 0.2629 0.3634 0.2199 0.3080 0.2827 0.4603 0.3654 0.4444 0.5577 0.4018 0.4732 0.4815 0.5924 0.6278 0.6986 0.8442 0.7700 0.9888 0.8478 0.8393 1.2313 0.5775 1.0149 0.9128 1.0181 0.8756 0.8354 0.8456 1.2246 1.1426 0.8773 0.9083 0.7708 1.0620 0.8635 1.0394 1.0025 1.0542 1.2436 1.8033 1.2397 1.0871 1.3948 1.3014 1.0363 1.2467 1.0619 1.1514 1.1793 1.2964 1.1807 1.3370 2.0839 1.4334 1.6558 1.4635 1.7336 1.6278 1.4009 1.3439 1.5794 1.7564 1.3021 1.3972 1.2845 1.2400 1.4939 1.5316 1.5630 1.4867 1.4070 2.0067 1.6281 1.3691 1.4298 1.5633 1.9288 1.4629 1.4565 1.6064 1.4884 1.3414 1.5365 1.4858 1.5245 1.3740 1.5732 1.6654 2.6541 1.3686 1.3894 1.3205 1.4946 1.3380 1.3466 1.3662 1.3692 1.3766 1.3910 1.3721 1.3881 1.3653 1.3993 1.4156 1.4088 15.1937 21.4929 5.3531 5.4089 5.4453 5.4749 5.5136 5.5749 5.5709 5.6095 5.6211 5.6508 5.5449 5.7074 5.7204 5.8068 5.8175 5.9880 6.0331 6.0102 6.0576 6.0946 6.1086 6.1200 6.1493 6.1721 5.9671 6.2086 6.2232 6.2182 6.3403 6.7272 0.0573 4.0229 3.8516 0.7282 1.4030 0.8829 1.2193 3.9969 0.4007 0.7694 0.3257 0.0626 0.3817 0.5500 0.2161 1.0183 1.2089 0.6521 1.7486 0.4276 4.1630 0.7482 1.4279 0.6768 1.4158 0.7878 1.6661 0.5609 0.2571 0.4035 2.8608 2.3018 0.2143 3.1606 3.2143 0.4024 12.6151 12.9280 5.0220 1.2390 7.2755 0.4863 0.3718 0.2657 2.2006 4.2252 9.1919 8.6474 1.8165 4.0235 47.3123 48.3006 3.9806 3.6499 8.3905 14.9782 2.1372 30.4404 10.3049 10.9260 0.4232 12.9009 1.5091 9.7699 47.8699 4.9645 6.4810 1.9865 24.8871 8.0718 2.7375 1.2547 2.3178 14.8677 91.8016 42.6598 80.5582 14.3509 11.2609 12.7405 4.1759 42.2333 17.5655 22.1479 5.6203 9.8094 6.5208 3.6473 0.4594 2.7148 4.0273 3.4048 1.6260 0.6655 2.1186 3.1514 29.0018 21.1567 41.7290 7.7298 10.6452 8.9919 1.1183 0.2299 8.6497 0.7786 0.3789 0.5147 1.1336 2.7730 44.8447 8.5180 42.1086 8.5940 32.8152 10.3682 3.9415 4.4457 4.3005 16.5441 14.3026 2.8183 10.4177 0.5632 23.6647 9.5102 11.8381 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