Gaussian 09 GINC-KIMIK2077 CBGUSER 000210764 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.2420999999998 1 1 AuxInfo=1/0/N:16,17,18,12,23,15,21,22,13,14,19,20,6,7,3,4,8,9,5,11,10,2,1/E:(1,2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,7.3,8.3,11.3,12.3,20.3,23.4/rA:59N4CCCCCCCCCC3CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s4s5;s1;s1;s5;s2;s1;s8;s9;s13s14;s10;s10;s10;s11;s11;s19;s20;s21s22;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21669.inp" -scrdir="/scratch/" chk=000210764.chk nprocshared=4 mem=3GB #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 000210764 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 2 8 9 12 3 4 11 6 24 25 7 26 27 6 7 10 28 29 30 31 32 13 33 34 14 35 36 16 17 18 19 20 37 38 39 15 40 41 15 42 43 44 45 46 47 48 49 50 51 52 53 54 21 55 22 56 23 57 23 58 59 1.6102 1.5355 1.536 1.5172 1.5507 1.5458 1.527 1.5395 1.1108 1.1122 1.5407 1.1075 1.1097 1.5373 1.5423 1.5669 1.1201 1.1102 1.1078 1.1108 1.1073 1.5316 1.1132 1.1177 1.5325 1.1173 1.1116 1.541 1.5375 1.5409 1.4054 1.4059 1.1046 1.1091 1.1066 1.5306 1.1084 1.1131 1.5303 1.113 1.1093 1.1096 1.1106 1.0948 1.0975 1.0947 1.0951 1.094 1.0977 1.0944 1.0979 1.0936 1.3964 1.0947 1.3974 1.0913 1.3981 1.0921 1.3978 1.0922 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 8 8 9 1 1 1 3 3 4 2 2 2 6 6 24 2 2 2 7 7 26 6 6 6 7 7 10 3 3 3 5 5 29 4 4 4 5 5 31 1 1 1 13 13 33 1 1 1 14 14 35 5 5 5 16 16 17 2 2 19 1 1 1 37 37 38 8 8 8 15 15 40 9 9 9 15 15 42 13 13 13 14 14 44 10 10 10 46 46 47 10 10 10 49 49 50 10 10 10 52 52 53 11 11 21 11 11 22 19 19 23 20 20 23 21 21 22 1 1 1 1 1 1 2 2 2 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 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 20 20 20 21 21 21 22 22 22 23 23 23 8 9 12 9 12 12 3 4 11 4 11 11 6 24 25 24 25 25 7 26 27 26 27 27 7 10 28 10 28 28 5 29 30 29 30 30 5 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 16 17 18 17 18 18 19 20 20 37 38 39 38 39 39 15 40 41 40 41 41 15 42 43 42 43 43 14 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 21 55 55 22 56 56 23 57 57 23 58 58 22 59 59 111.0189 110.5062 109.5621 108.0268 108.7088 108.9651 107.9108 108.0625 107.4014 108.7152 112.7063 111.8633 112.748 111.781 110.6246 107.5151 108.6023 105.2241 111.5225 111.8725 110.1429 108.971 108.0245 106.0916 109.2877 112.4323 108.0064 112.2497 108.0119 106.6408 112.3098 109.1055 110.0798 109.9768 109.6738 105.4675 113.0624 108.4184 110.2391 110.0722 109.0863 105.702 112.7248 109.0932 108.4519 110.587 108.6703 107.1357 112.7601 108.2852 109.4797 109.0689 109.9888 107.0824 109.025 111.5009 109.1448 109.3752 108.4042 109.3345 120.9378 120.7916 118.2391 111.6068 111.074 111.7148 107.5693 107.2688 107.3794 111.3772 111.4315 108.6699 110.556 109.8617 104.7138 111.8283 108.6416 111.1203 109.8503 110.3527 104.7951 111.0648 110.3002 109.9983 110.3077 109.9692 105.0356 112.2789 110.99 111.9532 106.7036 107.8497 106.7568 111.9152 112.1932 110.9879 107.9296 106.9134 106.6033 112.0418 110.9321 112.4851 106.6981 107.9591 106.3878 121.0231 120.1977 118.7578 120.8168 120.7431 118.429 120.141 119.9037 119.9525 120.2945 119.8241 119.8791 119.4772 120.2548 120.2656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 12 12 12 2 2 2 9 9 9 12 12 12 2 2 2 8 8 8 12 12 12 2 2 2 8 8 8 9 9 9 1 1 1 4 4 4 11 11 11 1 1 1 3 3 3 11 11 11 1 1 3 3 4 4 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 7 7 7 10 10 10 28 28 28 6 6 6 10 10 10 28 28 28 6 6 6 7 7 7 28 28 28 1 1 1 33 33 33 34 34 34 1 1 1 35 35 35 36 36 36 5 5 5 17 17 17 18 18 18 5 5 5 16 16 16 18 18 18 5 5 5 16 16 16 17 17 17 2 2 20 20 2 2 19 19 8 8 8 40 40 40 41 41 41 9 9 9 42 42 42 43 43 43 11 11 55 55 11 11 56 56 19 19 57 57 20 20 58 58 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 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 20 20 20 20 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 3 4 11 3 4 11 3 4 11 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 37 38 39 37 38 39 37 38 39 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 19 20 19 20 19 20 5 29 30 5 29 30 5 29 30 5 31 32 5 31 32 5 31 32 3 29 30 3 29 30 3 29 30 4 31 32 4 31 32 4 31 32 16 17 18 16 17 18 16 17 18 15 40 41 15 40 41 15 40 41 15 42 43 15 42 43 15 42 43 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 21 55 21 55 22 56 22 56 14 44 45 14 44 45 14 44 45 13 44 45 13 44 45 13 44 45 23 57 23 57 23 58 23 58 22 59 22 59 21 59 21 59 -179.7261 -62.3332 58.5102 60.4288 177.8217 -61.335 -59.6462 57.7467 178.59 -177.9945 58.7489 -57.6222 -56.6825 -179.9391 63.6899 61.4196 -61.8369 -178.208 177.6355 56.8541 -59.5713 56.0059 -64.7755 178.7991 -61.9319 177.2867 60.8613 -65.4715 54.566 174.4352 56.0096 176.0471 -64.0837 173.5165 -66.446 53.4232 148.1884 26.9249 -89.9818 31.2181 -90.0454 153.0479 -93.391 145.3456 28.4389 178.4382 56.1027 -61.6321 -64.6885 172.976 55.2412 60.4166 -61.9189 -179.6537 93.0021 -89.0762 -25.7163 152.2054 -148.5824 29.3393 30.6206 152.825 -91.8897 154.2791 -83.5164 31.7688 -92.345 29.8594 145.1447 32.1337 154.4735 -90.2619 156.1228 -81.5374 33.7272 -89.0378 33.302 148.5666 -63.4335 174.8578 59.3061 171.2233 49.5147 -66.037 53.8391 -67.8696 176.5787 29.7177 -91.6936 152.7545 155.1664 33.7552 -81.7967 -87.5514 151.0373 35.4854 -62.224 58.6399 179.5327 174.0659 -65.0703 55.8225 55.9686 176.8325 -62.2747 56.7404 -67.2272 177.8973 179.1618 55.1943 -59.6813 -63.5065 172.5259 57.6504 -55.637 -177.0474 68.1674 64.6957 -56.7147 -171.4999 -178.1452 60.4444 -54.3407 60.9004 -179.7675 -60.5854 -61.2558 58.0763 177.2585 179.6079 -61.06 58.1221 54.7083 -66.7918 174.0622 175.3673 53.8672 -65.2788 -66.0736 172.4263 53.2803 52.8036 171.9312 -69.0401 -65.8281 53.2995 172.3282 175.01 -65.8624 53.1663 178.9646 0.668 0.9911 -177.3055 -178.9079 -0.1361 -0.9313 177.8405 -53.2936 69.3236 -175.274 71.1681 -166.2147 -50.8123 -173.7519 -51.1347 64.2678 52.8729 -69.7399 174.8703 173.5826 50.9698 -64.42 -71.362 166.0252 50.6353 -0.3629 -179.7655 177.9577 -1.4448 0.2455 179.6904 -178.5542 0.8907 -0.3463 -179.7775 179.0559 -0.3752 0.4042 179.8353 -179.0404 0.3907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 354 354 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 59 59 59 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= 109402 LenC2= 20076 LenP2D= 62727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.99D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00217 0.00230 0.00238 0.00266 0.00391 0.00461 0.00495 0.00555 0.00682 0.00855 0.01162 0.01559 0.01643 0.01855 0.01962 0.02040 0.02088 0.02104 0.02115 0.02120 0.02120 0.02125 0.02164 0.02181 0.02446 0.03367 0.03429 0.03783 0.03999 0.04112 0.04221 0.04382 0.04429 0.04469 0.04608 0.04689 0.04705 0.04796 0.04802 0.04860 0.04887 0.04974 0.05126 0.05194 0.05243 0.05267 0.05319 0.05379 0.05432 0.05507 0.05513 0.05529 0.05587 0.05665 0.05742 0.05874 0.06298 0.06321 0.06532 0.07126 0.07742 0.07969 0.08040 0.08090 0.08146 0.08251 0.08289 0.08346 0.08403 0.08574 0.08877 0.08951 0.09846 0.10518 0.12007 0.12196 0.12261 0.13623 0.13797 0.14342 0.14861 0.15413 0.15589 0.15764 0.15827 0.15913 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16013 0.16059 0.16222 0.16324 0.16542 0.17308 0.17936 0.18707 0.19565 0.21338 0.21990 0.22021 0.22550 0.23732 0.25351 0.25709 0.26314 0.26971 0.27306 0.27802 0.27901 0.28005 0.28239 0.28455 0.28466 0.28753 0.28823 0.29171 0.29240 0.29911 0.30235 0.31135 0.31480 0.31610 0.31998 0.32223 0.32270 0.32281 0.32358 0.32483 0.32524 0.32535 0.32582 0.32636 0.32644 0.32686 0.32708 0.32776 0.32803 0.32862 0.33039 0.33197 0.33393 0.33644 0.33905 0.33930 0.33953 0.34062 0.34156 0.34266 0.34294 0.34314 0.34360 0.34431 0.34555 0.34558 0.34564 0.34838 0.35526 0.41629 0.41808 0.45212 0.45357 0.45994 0.46254 RFO step: Lambda=-2.73371937D-07. 1 2 0.00149500 0.00000099 0.00000053 0.00000007 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 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 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 3.20256 2.92045 2.92183 2.87593 2.95971 2.93238 2.92112 2.94872 2.08793 2.08018 2.95221 2.08841 2.08553 2.92465 2.94646 2.97631 2.10051 2.08576 2.09219 2.09014 2.08441 2.91014 2.08183 2.08030 2.91189 2.08215 2.08037 2.93778 2.93439 2.93768 2.68980 2.69124 2.07610 2.07541 2.07453 2.91757 2.08997 2.08944 2.91746 2.08982 2.09059 2.09388 2.08558 2.08883 2.08840 2.09147 2.09080 2.08927 2.08860 2.09201 2.08876 2.08797 2.66827 2.06868 2.66458 2.06784 2.66897 2.06891 2.67053 2.06898 2.06862 1.93119 1.90623 1.92515 1.88276 1.89518 1.92291 1.87740 1.88491 1.87533 1.87194 1.98711 1.96312 1.96935 1.93710 1.93053 1.87261 1.90045 1.84889 1.94104 1.97330 1.89289 1.90697 1.88156 1.86426 1.88368 1.99627 1.87082 1.98266 1.88068 1.84307 1.95267 1.88125 1.91892 1.94115 1.91033 1.85695 1.97076 1.86595 1.92456 1.92114 1.91529 1.86253 1.97741 1.86931 1.85499 1.94793 1.91439 1.89581 1.98846 1.84319 1.87427 1.91654 1.93736 1.89995 1.90954 1.95746 1.90446 1.90006 1.88340 1.90748 2.13517 2.10238 2.04560 1.91193 1.92466 1.90989 1.91651 1.90121 1.89940 1.93881 1.94607 1.86400 1.93427 1.92684 1.85061 1.95452 1.86083 1.94223 1.92706 1.92935 1.84560 1.92694 1.90950 1.92602 1.91297 1.92325 1.86409 1.96256 1.92238 1.94010 1.86841 1.88843 1.87860 1.96216 1.95325 1.91734 1.88746 1.86820 1.87125 1.94137 1.92288 1.95787 1.87895 1.88748 1.87216 2.11987 2.11078 2.05230 2.12187 2.10037 2.06094 2.10026 2.08645 2.09644 2.09920 2.08772 2.09625 2.07956 2.10160 2.10200 3.01258 -1.25534 0.86642 0.94257 2.95784 -1.20359 -1.17321 0.84206 2.96382 -3.05289 1.07474 -0.94936 -0.96868 -3.12424 1.13484 1.11507 -1.04049 -3.06459 3.03850 0.93377 -1.09169 0.93852 -1.16620 3.09152 -1.12755 3.05091 1.02545 -1.26254 0.84867 2.93743 0.85640 2.96761 -1.22681 2.91483 -1.25715 0.83162 2.53254 0.43006 -1.61695 0.50872 -1.59376 2.64242 -1.67478 2.50593 0.45892 3.10581 0.95283 -1.11124 -1.15853 2.97167 0.90760 1.03935 -1.11363 3.10548 1.54973 -1.60054 -0.52732 2.60560 -2.66137 0.47155 0.60370 2.74311 -1.52280 2.74269 -1.40108 0.61619 -1.54680 0.59261 2.60988 0.63505 2.75035 -1.51451 2.82549 -1.34239 0.67594 -1.43789 0.67741 2.69574 -1.13141 3.04687 1.00002 2.92678 0.82187 -1.22498 0.89007 -1.21484 3.02150 0.47957 -1.60414 2.63426 2.71240 0.62869 -1.41609 -1.53545 2.66403 0.61925 -1.14192 0.96826 3.08432 2.96793 -1.20507 0.91099 0.91071 3.02089 -1.14623 1.00833 -1.15858 3.11042 3.12010 0.95319 -1.06099 -1.06117 3.05511 1.04092 -0.95039 -3.05988 1.21889 1.11277 -0.99672 -3.00114 -3.06872 1.10498 -0.89944 1.14174 -3.05915 -0.97854 -1.00295 1.07935 -3.12323 -3.07137 -0.98907 1.09154 1.02475 -1.10358 3.10311 3.14038 1.01206 -1.06444 -1.08958 3.06528 0.98879 0.97210 3.05429 -1.14457 -1.10121 0.98098 3.06529 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0.00040 0.00036 0.00050 0.00033 0.00028 0.00042 0.00011 -0.00002 -0.00007 0.00009 -0.00004 -0.00009 0.00010 -0.00003 -0.00008 -0.00007 -0.00008 -0.00012 -0.00002 -0.00003 -0.00006 -0.00013 -0.00014 -0.00017 -0.00141 -0.00145 -0.00145 -0.00148 -0.00152 -0.00153 -0.00137 -0.00141 -0.00141 -0.00041 -0.00040 -0.00049 -0.00075 -0.00074 -0.00084 -0.00080 -0.00079 -0.00088 -0.00062 -0.00054 -0.00077 -0.00060 -0.00052 -0.00075 -0.00041 -0.00033 -0.00056 0.00141 0.00141 0.00147 0.00141 0.00142 0.00148 0.00145 0.00146 0.00152 0.00086 0.00091 0.00088 0.00089 0.00094 0.00092 0.00085 0.00090 0.00088 0.00104 0.00111 0.00115 0.00096 0.00103 0.00107 0.00104 0.00111 0.00115 -0.00063 -0.00044 0.00019 0.00037 0.00058 0.00082 -0.00022 0.00002 0.00023 0.00001 0.00016 0.00017 -0.00005 0.00011 0.00035 0.00013 0.00029 0.00028 0.00037 0.00017 0.00025 0.00034 0.00015 0.00044 0.00054 0.00034 -0.00009 0.00018 -0.00027 0.00000 0.00015 0.00014 -0.00008 -0.00009 0.00001 0.00021 -0.00026 -0.00005 -0.00004 -0.00025 -0.00004 -0.00024 3.20383 2.92026 2.92161 2.87580 2.95972 2.93239 2.92109 2.94867 2.08805 2.08011 2.95222 2.08846 2.08557 2.92470 2.94642 2.97638 2.10048 2.08575 2.09212 2.09019 2.08431 2.91017 2.08196 2.08020 2.91188 2.08221 2.08031 2.93777 2.93430 2.93762 2.68967 2.69109 2.07603 2.07543 2.07464 2.91744 2.08996 2.08952 2.91744 2.08985 2.09055 2.09386 2.08558 2.08880 2.08838 2.09142 2.09080 2.08923 2.08859 2.09197 2.08872 2.08792 2.66823 2.06867 2.66455 2.06784 2.66885 2.06891 2.67045 2.06898 2.06860 1.93134 1.90663 1.92483 1.88285 1.89503 1.92274 1.87730 1.88453 1.87559 1.87187 1.98733 1.96315 1.96951 1.93715 1.93056 1.87238 1.90030 1.84902 1.94114 1.97342 1.89281 1.90716 1.88118 1.86428 1.88375 1.99629 1.87087 1.98262 1.88062 1.84303 1.95262 1.88131 1.91879 1.94129 1.91036 1.85691 1.97076 1.86599 1.92458 1.92108 1.91520 1.86262 1.97735 1.86923 1.85533 1.94765 1.91437 1.89593 1.98815 1.84333 1.87436 1.91660 1.93723 1.90014 1.90960 1.95746 1.90447 1.90000 1.88340 1.90748 2.13513 2.10241 2.04561 1.91206 1.92470 1.90990 1.91659 1.90096 1.89938 1.93894 1.94596 1.86387 1.93425 1.92678 1.85080 1.95440 1.86089 1.94217 1.92701 1.92933 1.84579 1.92691 1.90953 1.92588 1.91279 1.92339 1.86427 1.96242 1.92247 1.94020 1.86843 1.88840 1.87854 1.96223 1.95312 1.91738 1.88745 1.86816 1.87131 1.94130 1.92301 1.95777 1.87898 1.88749 1.87217 2.11989 2.11078 2.05228 2.12185 2.10037 2.06096 2.10026 2.08646 2.09642 2.09924 2.08766 2.09627 2.07951 2.10159 2.10206 3.01307 -1.25517 0.86655 0.94261 2.95755 -1.20391 -1.17302 0.84192 2.96364 -3.05357 1.07450 -0.94987 -0.96873 -3.12384 1.13497 1.11479 -1.04032 -3.06469 3.03953 0.93480 -1.09098 0.93909 -1.16563 3.09177 -1.12676 3.05170 1.02591 -1.26294 0.84848 2.93725 0.85589 2.96731 -1.22711 2.91424 -1.25752 0.83125 2.53185 0.42951 -1.61771 0.50854 -1.59379 2.64218 -1.67508 2.50577 0.45855 3.10629 0.95290 -1.11122 -1.15839 2.97141 0.90728 1.03973 -1.11366 3.10540 1.55054 -1.60057 -0.52669 2.60539 -2.66083 0.47125 0.60372 2.74331 -1.52270 2.74272 -1.40087 0.61631 -1.54681 0.59278 2.60996 0.63509 2.75036 -1.51436 2.82589 -1.34203 0.67644 -1.43757 0.67770 2.69616 -1.13130 3.04685 0.99995 2.92687 0.82183 -1.22507 0.89017 -1.21487 3.02142 0.47950 -1.60422 2.63414 2.71238 0.62866 -1.41615 -1.53557 2.66389 0.61908 -1.14333 0.96681 3.08287 2.96645 -1.20660 0.90946 0.90934 3.01948 -1.14765 1.00792 -1.15898 3.10993 3.11935 0.95245 -1.06183 -1.06196 3.05432 1.04004 -0.95101 -3.06042 1.21812 1.11216 -0.99724 -3.00189 -3.06913 1.10465 -0.89999 1.14315 -3.05773 -0.97707 -1.00154 1.08077 -3.12175 -3.06991 -0.98761 1.09306 1.02560 -1.10267 3.10399 3.14127 1.01300 -1.06352 -1.08873 3.06619 0.98966 0.97314 3.05541 -1.14342 -1.10026 0.98201 3.06636 3.11934 -1.08158 1.00278 3.13543 0.01783 0.00305 -3.11455 -3.13145 0.00682 0.00111 3.13937 -0.95218 1.15429 -3.08263 1.22135 -2.95536 -0.90909 -3.01655 -0.91008 1.13618 0.92618 -1.17834 3.05809 2.99683 0.89231 -1.15444 -1.25010 2.92857 0.88182 -0.00483 -3.13601 3.11354 -0.01764 -0.00352 3.13244 3.14132 -0.00590 0.00234 -3.13163 3.13347 -0.00050 0.00176 3.13572 -3.13418 -0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000017 0.007172 0.001495 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.945134e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 2 8 9 12 3 4 11 6 24 25 7 26 27 6 7 10 28 29 30 31 32 13 33 34 14 35 36 16 17 18 19 20 37 38 39 15 40 41 15 42 43 44 45 46 47 48 49 50 51 52 53 54 21 55 22 56 23 57 23 58 59 1.6947 1.5454 1.5462 1.5219 1.5662 1.5517 1.5458 1.5604 1.1049 1.1008 1.5622 1.1051 1.1036 1.5477 1.5592 1.575 1.1115 1.1037 1.1071 1.1061 1.103 1.54 1.1017 1.1008 1.5409 1.1018 1.1009 1.5546 1.5528 1.5546 1.4234 1.4241 1.0986 1.0983 1.0978 1.5439 1.106 1.1057 1.5439 1.1059 1.1063 1.108 1.1036 1.1054 1.1051 1.1068 1.1064 1.1056 1.1052 1.107 1.1053 1.1049 1.412 1.0947 1.41 1.0943 1.4124 1.0948 1.4132 1.0949 1.0947 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 2 2 2 8 8 9 1 1 1 3 3 4 2 2 2 6 6 24 2 2 2 7 7 26 6 6 6 7 7 10 3 3 3 5 5 29 4 4 4 5 5 31 1 1 1 13 13 33 1 1 1 14 14 35 5 5 5 16 16 17 2 2 19 1 1 1 37 37 38 8 8 8 15 15 40 9 9 9 15 15 42 13 13 13 14 14 44 10 10 10 46 46 47 10 10 10 49 49 50 10 10 10 52 52 53 11 11 21 11 11 22 19 19 23 20 20 23 21 21 22 1 1 1 1 1 1 2 2 2 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 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 20 20 20 21 21 21 22 22 22 23 23 23 8 9 12 9 12 12 3 4 11 4 11 11 6 24 25 24 25 25 7 26 27 26 27 27 7 10 28 10 28 28 5 29 30 29 30 30 5 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 16 17 18 17 18 18 19 20 20 37 38 39 38 39 39 15 40 41 40 41 41 15 42 43 42 43 43 14 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 21 55 55 22 56 56 23 57 57 23 58 58 22 59 59 110.6493 109.2187 110.3031 107.8742 108.586 110.1744 107.5669 107.9973 107.4484 107.2545 113.8532 112.4787 112.8355 110.9874 110.6114 107.2925 108.888 105.9337 111.2136 113.0619 108.4545 109.2615 107.8056 106.8141 107.9272 114.3776 107.1903 113.5979 107.755 105.5999 111.8799 107.7879 109.9462 111.2197 109.4539 106.3955 112.9165 106.9109 110.2693 110.0731 109.7378 106.7152 113.2972 107.1033 106.2828 111.6083 109.6865 108.6221 113.9303 105.607 107.3878 109.8095 111.0028 108.8592 109.4083 112.1543 109.1173 108.8654 107.9111 109.2908 122.336 120.4577 117.2045 109.5458 110.2751 109.4289 109.8078 108.9313 108.8277 111.0858 111.5015 106.7992 110.8254 110.3999 106.0324 111.9856 106.6176 111.2815 110.4124 110.5433 105.7451 110.4053 109.4063 110.3529 109.6049 110.194 106.8048 112.4464 110.1441 111.1594 107.0517 108.1988 107.6356 112.4234 111.9131 109.8552 108.1432 107.0398 107.2145 111.2324 110.1731 112.1778 107.6559 108.1448 107.2667 121.4597 120.939 117.5879 121.5743 120.3425 118.0829 120.3359 119.5445 120.117 120.2752 119.6176 120.1064 119.1497 120.4129 120.436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 12 12 12 2 2 2 9 9 9 12 12 12 2 2 2 8 8 8 12 12 12 2 2 2 8 8 8 9 9 9 1 1 1 4 4 4 11 11 11 1 1 1 3 3 3 11 11 11 1 1 3 3 4 4 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 7 7 7 10 10 10 28 28 28 6 6 6 10 10 10 28 28 28 6 6 6 7 7 7 28 28 28 1 1 1 33 33 33 34 34 34 1 1 1 35 35 35 36 36 36 5 5 5 17 17 17 18 18 18 5 5 5 16 16 16 18 18 18 5 5 5 16 16 16 17 17 17 2 2 20 20 2 2 19 19 8 8 8 40 40 40 41 41 41 9 9 9 42 42 42 43 43 43 11 11 55 55 11 11 56 56 19 19 57 57 20 20 58 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 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 20 20 20 20 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 3 4 11 3 4 11 3 4 11 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 37 38 39 37 38 39 37 38 39 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 19 20 19 20 19 20 5 29 30 5 29 30 5 29 30 5 31 32 5 31 32 5 31 32 3 29 30 3 29 30 3 29 30 4 31 32 4 31 32 4 31 32 16 17 18 16 17 18 16 17 18 15 40 41 15 40 41 15 40 41 15 42 43 15 42 43 15 42 43 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 21 55 21 55 22 56 22 56 14 44 45 14 44 45 14 44 45 13 44 45 13 44 45 13 44 45 23 57 23 57 23 58 23 58 22 59 22 59 21 59 21 172.608 -71.9258 49.6421 54.0054 169.4716 -68.9605 -67.2198 48.2464 169.8144 -174.9175 61.578 -54.3945 -55.5014 -179.0059 65.0216 63.8887 -59.6158 -175.5883 174.093 53.5011 -62.5494 53.7735 -66.8185 177.131 -64.6037 174.8043 58.7539 -72.3383 48.6251 168.3025 49.0682 170.0316 -70.291 167.0073 -72.0293 47.6481 145.1038 24.6408 -92.6442 29.1474 -91.3156 151.3994 -95.958 143.5791 26.294 177.9499 54.5934 -63.6694 -66.3791 170.2644 52.0016 59.5502 -63.8063 177.9309 88.7927 -91.7041 -30.2131 149.2901 -152.4853 27.0179 34.5895 157.1688 -87.2502 157.1448 -80.2758 35.3051 -88.6252 33.9542 149.5352 36.3854 157.5837 -86.7749 161.8887 -76.913 38.7284 -82.3853 38.813 154.4543 -64.8249 174.5726 57.297 167.692 47.0895 -70.1861 50.9974 -69.6051 173.1193 27.4773 -91.9103 150.9321 155.4092 36.0215 -81.136 -87.9746 152.6378 35.4802 -65.4273 55.477 176.7185 170.0501 -69.0456 52.1959 52.1798 173.0841 -65.6744 57.7732 -66.3816 178.2141 178.7687 54.6138 -60.7905 -60.8003 175.0448 59.6405 -54.4532 -175.318 69.8374 63.7568 -57.108 -171.9526 -175.8244 63.3107 -51.5339 65.417 -175.2762 -56.0661 -57.4647 61.842 -178.9479 -175.9764 -56.6696 62.5404 58.7137 -63.2304 177.7951 179.9308 57.9867 -60.9878 -62.4281 175.6279 56.6533 55.6974 174.9982 -65.5792 -63.095 56.2059 175.6284 178.6658 -62.0334 57.3892 179.6826 1.0468 0.1642 -178.4717 -179.452 0.3436 0.0759 179.8716 -54.5691 66.1353 -176.631 69.9688 -169.3268 -52.0931 -172.8558 -52.1514 65.0822 53.0504 -67.5353 175.2059 171.6915 51.1058 -66.1531 -71.6506 167.7637 50.5048 -0.2715 -179.6907 178.4083 -1.0109 -0.2105 179.4675 179.9894 -0.3326 0.1332 -179.4414 179.5491 -0.0256 0.1034 179.6779 -179.5731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.2420999999998 AuxInfo=1/0/N:16,17,18,12,23,15,21,22,13,14,19,20,6,7,3,4,8,9,5,11,10,2,1/E:(1,2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,7.3,8.3,11.3,12.3,20.3,23.4/rA:59N4CCCCCCCCCC3CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s4s5;s1;s1;s5;s2;s1;s8;s9;s13s14;s10;s10;s10;s11;s11;s19;s20;s21s22;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4176872 0.1806637 0.1523261 -10.03677 -10.03040 -10.02994 -10.02364 -10.02245 -10.02194 -10.02156 -10.01834 -10.01683 -10.01672 -10.01614 -9.99540 -9.99469 -9.99223 -9.99156 -9.95495 -9.95260 -9.95181 -1.05482 -0.91544 -0.88589 -0.86381 -0.83977 -0.83664 -0.80916 -0.80345 -0.78954 -0.78870 -0.76479 -0.72048 -0.71805 -0.69747 -0.69683 -0.68517 -0.67172 -0.65601 -0.65046 -0.64116 -0.61424 -0.60334 -0.58942 -0.58426 -0.57988 -0.55543 -0.54777 -0.54315 -0.53490 -0.52147 -0.51917 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0.94556 -0.85347 -0.42326 1.80359 -0.46103 0.06105 -0.14416 -0.46448 -1.01669 0.40433 0.97697 -1.91510 -0.35936 -0.15359 0.50005 0.98516 0.00656 0.51458 0.83762 0.30851 -1.05061 0.18220 1.24655 0.81272 1.27552 0.17245 -0.12034 -1.20694 0.58943 0.16909 -0.37952 0.21315 -0.12777 -1.13715 -1.48513 0.54366 -0.26376 -0.10499 0.03512 0.02972 0.03824 0.00265 -0.00484 -0.09938 0.01465 -0.04033 -0.00572 -0.00861 -0.00233 -0.00526 0.02290 0.00120 -0.00103 0.00065 -0.06753 -0.00278 0.04949 0.03885 -0.04142 0.01232 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 -6.5524 -2.8898 -0.0933 7.1620 -103.9601 -115.8427 -126.8674 7.6002 0.4580 0.0578 11.5967 -0.2859 -11.3107 7.6002 0.4580 0.0578 -95.1300 62.7340 2.0465 -41.5888 -32.9057 0.5956 -29.7134 17.3168 1.3666 0.1929 -6119.3925 -2144.6461 -1092.0275 12.1807 -31.3905 -91.3025 15.8547 -32.9893 15.5896 -1544.6263 -1295.0825 -558.5918 5.6435 -7.7586 -39.0558 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2420999999998 AuxInfo=1/0/N:16,17,18,12,23,15,21,22,13,14,19,20,6,7,3,4,8,9,5,11,10,2,1/E:(1,2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,7.3,8.3,11.3,12.3,20.3,23.4/rA:59N4CCCCCCCCCC3CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s4s5;s1;s1;s5;s2;s1;s8;s9;s13s14;s10;s10;s10;s11;s11;s19;s20;s21s22;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4081089 0.1745903 0.1467715 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= 289 289 289 289 289 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 109402 LenC2= 19977 LenP2D= 62187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.62D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 289 289 289 289 289 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -912.648498766392 -912.766658156261 -0.118159389869 -913.134550284363 -0.367892128102 -913.155111005302 -0.020560720940 -913.168258639974 -0.013147634672 -913.169652759560 -0.001394119585 -913.169756041867 -0.000103282307 -913.169768115867 -0.000012074000 -913.169317045871 0.000451069996 -913.169323344452 -0.000006298581 -913.169323120051 0.000000224401 -913.169323471843 -0.000000351792 -913.169323483993 -0.000000012150 -913.169323484743 -0.000000000750 -913.169323484836 -0.000000000093 -913.169323484883 -0.000000000047 -913.169323485 16 9.087183422734e+02 -6.435744765488e+03 2.443494082853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295904 IEndB= 295904 NGot= 402653184 MDV= 402465427 LenX= 402465427 LenY= 402373782 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. -2.57792726e+00 -1.13694851e+00 -3.66952539e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006058234 -0.008410660 0.000254340 0.003936795 -0.003452377 -0.000353605 -0.002769747 -0.001255556 0.015170583 -0.001802481 -0.007501260 -0.006762032 0.004476476 0.003992941 0.002898960 0.007059812 -0.004084803 0.004735449 0.005117292 0.005895330 -0.008441367 -0.004647250 0.010128097 -0.015301302 -0.004181752 0.009768872 0.015340834 -0.001274350 0.004284598 0.001474188 0.004652230 -0.005281927 0.000798251 -0.001823301 -0.020150220 0.000046073 -0.005536452 -0.004098627 -0.008280173 -0.005945479 -0.004212409 0.008049927 -0.014780366 0.002014233 -0.000251938 0.004303833 -0.000396766 0.000606991 0.003279323 -0.001474679 0.000259291 0.004138036 0.000335707 -0.000927927 -0.000147281 -0.001743436 0.009229149 0.000827947 -0.001346580 -0.008106721 -0.000641749 0.006231441 0.011012930 -0.000597701 0.005291706 -0.011322663 -0.001010455 0.013127190 0.000030824 0.003148197 0.006373694 -0.000645571 0.001071357 -0.006959545 -0.005908147 0.002552734 -0.001673286 0.001834683 -0.000121718 0.004074718 0.002263508 0.002387152 -0.005484704 -0.000671654 -0.004549854 -0.000859069 -0.003050477 -0.000580968 0.000688023 -0.001671830 -0.003956288 0.001637558 0.001731873 -0.000537606 -0.001518354 0.000986424 -0.002716818 -0.000229430 0.008621791 0.002596247 -0.010274093 0.004109161 0.002367396 -0.009635544 -0.004350400 0.000850373 0.000022056 -0.007870887 -0.002495208 0.005592368 0.001398873 -0.006088437 0.003968060 -0.005499016 0.004291004 0.006080695 -0.000339057 0.000449452 0.001222335 0.000375223 0.004635527 0.000122673 0.003121369 0.004722113 -0.000007809 -0.002910479 -0.000134478 0.001810834 0.000116149 0.002752905 -0.000191895 -0.000025125 0.003559167 0.000563190 0.000102219 -0.000605943 -0.003955350 0.004748946 0.005250139 -0.000591627 -0.001213183 -0.003436816 0.007258597 0.001100549 -0.001226824 -0.003131877 -0.005807358 -0.001854246 -0.004919307 0.005432096 0.004720769 0.001658081 -0.000428644 -0.004245710 0.006899171 0.002011545 0.005283399 -0.000866842 0.001263537 -0.002679125 -0.002312956 -0.006878675 -0.001766018 0.004312538 -0.000333716 -0.000298564 -0.000453712 -0.001706536 -0.000030528 0.000744093 0.001727459 0.000000562 0.000664050 -0.001765170 0.000111509 0.001711851 -0.000029546 0.020150220 0.005022575 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -913.182409239622 -913.182427262812 -0.000018023190 -913.182450092130 -0.000022829318 -913.182452865121 -0.000002772991 -913.182452756526 0.000000108595 -913.182455456147 -0.000002699621 -913.182455537842 -0.000000081695 -913.182455539691 -0.000000001849 -913.182455539854 -0.000000000163 -913.182455539898 -0.000000000043 -913.182455539882 0.000000000015 -913.182455540 11 9.080777171992e+02 -6.379625625720e+03 2.415949009782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295904 IEndB= 295904 NGot= 402653184 MDV= 402465427 LenX= 402465427 LenY= 402373782 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.243134 -10.101146 -10.074417 -10.073292 -10.071907 -10.042261 -10.030242 -10.029201 -10.026664 -10.024970 -10.024907 -10.024757 -10.020740 -10.020438 -10.020125 -10.018609 -9.998477 -9.997464 -9.994931 -9.994445 -9.958075 -9.956413 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0.925636 0.943668 0.952403 0.959269 0.973844 0.980097 0.985523 0.990670 0.995487 1.008429 1.013760 1.031744 1.036631 1.045464 1.056153 1.057979 1.064813 1.068424 1.080577 1.087533 1.094707 1.105852 1.111928 1.119284 1.131039 1.160549 1.166627 1.178249 1.186292 1.199744 1.212007 1.214732 1.240207 1.245794 1.251807 1.281868 1.300505 1.316175 1.324966 1.345418 1.408910 1.432570 1.469871 1.613389 22.227125 22.341433 22.410008 22.432325 22.445013 22.451508 22.458234 22.493334 22.500453 22.521910 22.535095 22.545785 22.547852 22.568631 22.572857 22.573381 22.578896 22.592718 22.616900 22.627465 22.633996 22.667607 31.374223 22.050263 15.960484 15.956483 15.956573 15.955120 15.954605 15.957092 15.957065 15.953874 15.953564 15.955939 15.955917 15.954851 15.955349 15.955490 15.957952 15.956538 15.956795 15.961022 15.958038 15.956273 15.956221 15.956216 1.718066 1.417969 1.379167 1.401094 1.409769 1.396650 1.410716 1.477591 1.533995 1.517126 1.500730 1.468255 1.392874 1.319740 1.322862 1.468980 1.428647 1.442155 1.413812 1.215926 1.106369 1.323514 1.040105 1.126355 1.230679 1.059654 1.269973 1.082276 1.195809 1.196802 1.102134 1.206369 1.181049 1.149763 1.157489 1.187572 1.179381 1.199507 1.125752 1.237888 1.072561 1.074110 1.196647 1.130483 1.126171 1.044388 1.103627 1.277715 1.202979 1.349186 1.355357 1.317998 1.246372 1.308795 1.094949 1.136327 1.086113 1.230512 1.192822 1.255016 1.339840 1.372777 1.181849 1.255978 1.592696 1.402070 2.050330 1.696578 1.165077 1.410021 1.626172 1.252466 1.267941 1.316550 1.228838 1.157303 1.319314 1.160930 1.328105 1.288992 1.277466 1.348239 1.308616 1.173754 1.131373 1.295235 1.097225 1.183819 1.200705 1.157356 1.176040 1.248885 1.113077 1.310167 1.386550 1.298637 1.156121 1.303386 1.468879 1.273893 1.347699 1.399424 1.456898 1.230101 1.229771 1.163473 1.154051 1.195462 1.266662 1.261213 1.357868 1.262235 1.140246 1.303433 1.289585 1.286270 1.256895 1.372993 1.290925 1.423036 1.459322 1.286834 1.407563 1.367693 1.541816 1.541076 1.501583 1.604988 1.614575 1.706866 1.411814 1.662575 1.706789 1.493472 1.746344 1.284642 1.827419 1.609862 1.374051 1.612887 1.669070 1.482442 1.730974 1.623884 1.768279 1.892826 1.979448 2.021815 1.838233 2.058922 1.801308 1.714964 1.791656 1.972343 1.974665 2.004262 2.134091 1.189048 2.086220 2.417066 2.448012 1.863637 2.004248 2.216167 2.304582 2.106720 2.329850 1.881302 1.936602 1.974856 2.320732 2.008991 2.065230 2.027619 1.992261 2.054040 1.962519 1.715019 1.998462 1.939946 2.010532 3.089770 2.024070 2.055127 2.072113 2.097672 1.717132 2.124738 2.563613 2.048260 2.212119 2.334163 2.111427 2.433467 2.457734 2.638946 2.708401 2.861713 2.683577 2.828115 2.919405 2.863887 2.932675 2.813760 3.029662 2.975393 2.982639 3.154728 3.041533 3.013489 2.985290 2.977602 3.021556 2.965800 2.858261 2.773924 2.709088 2.749440 2.739202 2.749228 2.684969 2.729640 2.733095 2.763042 2.662634 2.676253 2.750076 2.758759 2.697094 2.713075 2.842447 2.872552 2.714942 2.697027 2.799235 2.769871 2.763442 2.751665 2.778210 2.812593 2.895426 2.927227 2.819869 2.750585 2.920189 2.919476 2.769938 2.946323 2.902724 2.898866 2.957268 2.944365 2.991159 3.064337 3.924196 3.630055 57.407571 57.409193 57.418133 57.401294 57.407635 57.409729 57.407086 57.404729 57.402538 57.409318 57.401504 57.385015 57.377036 57.389191 57.397543 57.397748 57.399433 57.397693 57.387774 57.398879 57.378060 57.382391 80.065875 9.080777171992D+02 PT12486.500S 2017-11-20T18:20:37.000+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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.15952 0.83067 0.82400 0.86582 0.99581 0.97788 0.99384 0.22436 0.14192 0.15036 1.17451 0.81361 0.73263 0.57585 0.70663 0.87828 0.92607 -0.09329 -0.06607 -0.04809 1.17423 0.81402 0.71222 0.70396 0.88668 0.91911 0.86946 0.13404 0.17530 0.14311 1.17424 0.81404 0.71515 0.69717 0.88655 0.91463 0.87524 0.15004 0.25029 0.12333 1.17433 0.81398 0.71935 0.59679 0.87747 0.89084 0.84641 -0.01413 0.11831 -0.01959 1.17424 0.81409 0.71707 0.66924 0.84246 0.91021 0.92151 0.10621 0.18071 0.18892 1.17425 0.81410 0.71661 0.67704 0.84762 0.92436 0.89978 0.08198 0.18829 0.13660 1.17434 0.81405 0.73048 0.65937 0.88113 0.94577 0.79425 0.07126 0.19335 0.07906 1.17433 0.81405 0.73013 0.66186 0.87605 0.94933 0.79724 0.05269 0.20317 0.08758 1.17437 0.81398 0.72410 0.49806 0.84228 0.86238 0.86500 0.03631 -0.06451 -0.05098 1.17430 0.81381 0.74496 0.40342 0.80086 0.88411 0.93526 0.26242 -0.13457 -0.28868 1.17423 0.81418 0.72934 0.73261 0.98037 0.72654 0.97783 0.21965 0.05523 0.22224 1.17423 0.81422 0.71775 0.65758 0.84578 0.92264 0.91123 0.05922 0.21708 0.15259 1.17423 0.81422 0.71788 0.65447 0.84637 0.92079 0.91158 0.06409 0.21520 0.15280 1.17425 0.81429 0.72149 0.62109 0.90641 0.92189 0.84573 0.16519 0.19221 0.04147 1.17422 0.81422 0.72431 0.70990 0.92203 0.92063 0.87955 0.23762 0.22288 0.15005 1.17421 0.81423 0.72377 0.70971 0.92319 0.88268 0.92063 0.23840 0.15053 0.22192 1.17422 0.81422 0.72441 0.71114 0.92245 0.89853 0.90313 0.23140 0.19265 0.19109 1.17434 0.81394 0.75092 0.54272 0.76175 0.93890 0.93524 0.23318 0.04419 0.17182 1.17433 0.81394 0.75157 0.53650 0.76269 0.94069 0.93565 0.23477 0.01787 0.20187 1.17437 0.81405 0.75393 0.55251 0.74648 0.92859 0.94865 0.22895 0.04465 0.08565 1.17437 0.81405 0.75375 0.55512 0.74645 0.92926 0.94902 0.23047 0.03873 0.08542 1.17440 0.81409 0.75845 0.55025 0.73519 0.95865 0.91990 0.22106 0.13593 -0.04298 0.51602 0.29579 0.51563 0.25424 0.51684 0.26503 0.51542 0.24965 0.51378 0.25023 0.51237 0.25538 0.51544 0.25949 0.51191 0.27125 0.51564 0.23911 0.51009 0.23890 0.50462 0.20554 0.50501 0.20483 0.51095 0.21586 0.50758 0.21654 0.50710 0.23512 0.50678 0.22436 0.51360 0.24972 0.50573 0.24168 0.50570 0.24090 0.51331 0.25680 0.51062 0.27056 0.50998 0.23633 0.51859 0.27136 0.51277 0.25408 0.51535 0.26503 0.51824 0.27301 0.51782 0.25517 0.51201 0.25186 0.51594 0.26561 0.51276 0.25616 0.51875 0.25159 0.51909 0.25005 0.52068 0.21974 0.51487 0.23256 0.51508 0.23190 0.51395 0.22757 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 N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.164168 0.399863 -0.532145 -0.600685 -0.003752 -0.524652 -0.460629 -0.343050 -0.346438 0.299009 0.404099 -0.632215 -0.472333 -0.471639 -0.404007 -0.755412 -0.759286 -0.763235 -0.366993 -0.369869 -0.277839 -0.276653 -0.224952 0.188192 0.230134 0.218131 0.234934 0.235992 0.232246 0.225063 0.216844 0.245255 0.251010 0.289834 0.290162 0.273192 0.275877 0.257785 0.268863 0.236677 0.252592 0.253399 0.229893 0.218826 0.253686 0.210053 0.233147 0.219614 0.208744 0.227012 0.236131 0.218453 0.231085 0.229665 0.230865 0.259572 0.252566 0.253013 0.258475 1.00000 -10.04226 -10.03024 -10.02920 -10.02666 -10.02497 -10.02491 -10.02476 -10.02074 -10.02044 -10.02013 -10.01861 -9.99848 -9.99746 -9.99493 -9.99444 -9.95808 -9.95641 -9.95589 -1.03739 -0.90696 -0.87906 -0.85904 -0.83488 -0.83060 -0.80348 -0.79850 -0.78798 -0.78396 -0.75994 -0.71510 -0.71407 -0.69355 -0.69190 -0.68304 -0.66889 -0.65545 -0.64545 -0.63893 -0.60790 -0.60132 -0.58640 -0.57795 -0.57344 -0.55215 -0.54753 -0.54067 -0.53215 -0.51882 -0.51755 -0.51372 -0.50485 -0.50185 -0.49701 -0.48753 -0.48719 -0.48369 -0.47745 -0.47445 -0.46890 -0.46723 -0.45467 -0.45007 -0.44591 -0.44113 -0.43551 -0.42977 -0.42574 -0.42077 -0.41470 -0.41384 -0.41194 -0.40832 -0.40444 -0.40189 -0.39311 -0.38366 -0.37938 -0.35614 -0.35171 -0.34931 -0.34357 -0.34153 -0.17657 -0.15605 -0.09964 -0.08045 -0.07217 -0.06091 -0.04882 -0.04083 -0.03709 -0.03283 -0.02893 -0.02301 -0.02062 -0.01413 -0.00678 -0.00507 0.00276 0.00398 0.00634 0.01190 0.01513 0.01825 0.02380 0.03132 0.03256 0.03551 0.03994 0.04071 0.04479 0.04737 0.05028 0.05161 0.05733 0.06068 0.06213 0.06921 0.07047 0.07285 0.07806 0.08299 0.08516 0.08867 0.09071 0.09568 0.09746 0.10457 0.10713 0.11149 0.11527 0.12011 0.12259 0.12651 0.13357 0.13905 0.14235 0.14458 0.14952 0.15803 0.16058 0.16386 0.17181 0.18140 0.18258 0.18693 0.18791 0.18982 0.19558 0.20045 0.20504 0.21354 0.21738 0.21871 0.22174 0.22366 0.23165 0.23470 0.24058 0.25214 0.25736 0.25934 0.26550 0.26871 0.27085 0.27840 0.28202 0.28749 0.29170 0.29976 0.30397 0.30618 0.30995 0.31728 0.32031 0.32189 0.33155 0.33598 0.34413 0.34515 0.35416 0.35672 0.36647 0.37276 0.37780 0.38679 0.39119 0.40088 0.41459 0.42801 0.43223 0.44633 0.45406 0.46064 0.46239 0.47571 0.48715 0.48873 0.50368 0.51084 0.52239 0.53898 0.54859 0.56046 0.57717 0.58607 0.61060 0.62329 0.64173 0.65805 0.68218 0.71661 0.73752 0.74553 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5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.15959 0.83065 0.82823 0.85420 0.98280 0.96944 0.98543 0.25336 0.14571 0.15290 1.17463 0.81360 0.73568 0.59617 0.68246 0.86065 0.92074 -0.05318 -0.04313 -0.05603 1.17426 0.81405 0.71462 0.70423 0.87852 0.91944 0.86868 0.11736 0.18211 0.15306 1.17426 0.81405 0.71613 0.70983 0.87558 0.91464 0.87863 0.15264 0.23203 0.13439 1.17436 0.81400 0.72030 0.59739 0.87330 0.89076 0.84100 -0.01609 0.10105 -0.00961 1.17427 0.81409 0.71805 0.67758 0.83256 0.90644 0.92316 0.10726 0.16877 0.19799 1.17428 0.81411 0.71778 0.68330 0.83751 0.92450 0.89662 0.08341 0.19099 0.14205 1.17436 0.81403 0.73436 0.65419 0.86960 0.93141 0.81852 0.06713 0.18792 0.10161 1.17435 0.81403 0.73262 0.65878 0.88693 0.96368 0.77168 0.05809 0.21889 0.07188 1.17441 0.81399 0.72298 0.51622 0.83561 0.85604 0.85849 0.04660 -0.04614 -0.04116 1.17436 0.81387 0.74438 0.43941 0.79633 0.87395 0.92387 0.25834 -0.13859 -0.27715 1.17424 0.81417 0.73391 0.72780 0.98158 0.73134 0.97406 0.21734 0.05617 0.21487 1.17425 0.81422 0.71914 0.65618 0.84042 0.92783 0.90577 0.05635 0.22018 0.13583 1.17425 0.81422 0.71914 0.65274 0.83754 0.92036 0.91529 0.05460 0.20619 0.16155 1.17427 0.81429 0.72230 0.62858 0.90900 0.91720 0.84011 0.17023 0.17527 0.04797 1.17426 0.81424 0.72341 0.71420 0.91683 0.91155 0.87381 0.23384 0.21802 0.15069 1.17425 0.81426 0.72256 0.71596 0.91563 0.87588 0.91470 0.22944 0.15186 0.22481 1.17426 0.81424 0.72323 0.71725 0.91705 0.89196 0.89496 0.22626 0.19004 0.18763 1.17437 0.81397 0.75082 0.56197 0.75771 0.92833 0.93122 0.24531 0.05315 0.18115 1.17436 0.81396 0.75169 0.55314 0.75701 0.93388 0.92911 0.23757 0.02235 0.18689 1.17441 0.81408 0.75471 0.55691 0.74478 0.91992 0.94198 0.23205 0.04184 0.07552 1.17440 0.81408 0.75422 0.55972 0.74414 0.92011 0.94434 0.23170 0.02984 0.09309 1.17444 0.81412 0.75891 0.56077 0.73060 0.95416 0.91161 0.22282 0.13375 -0.03471 0.51665 0.29333 0.51836 0.23956 0.51634 0.26223 0.51784 0.24226 0.51675 0.25756 0.51429 0.24773 0.51554 0.26847 0.51327 0.26516 0.51693 0.23690 0.51515 0.23945 0.51156 0.20140 0.51335 0.20105 0.51579 0.21716 0.51081 0.21310 0.51113 0.22672 0.51060 0.22326 0.51420 0.24917 0.50861 0.24132 0.50857 0.24039 0.51372 0.25895 0.51135 0.27599 0.51220 0.23288 0.51328 0.27878 0.50972 0.26162 0.51085 0.27716 0.51283 0.28053 0.51335 0.26336 0.50923 0.26052 0.51090 0.27626 0.50975 0.26418 0.51453 0.25959 0.51801 0.24416 0.51883 0.22752 0.51338 0.23640 0.51346 0.23449 0.51247 0.23029 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 N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.162329 0.368403 -0.526338 -0.602183 0.013547 -0.520164 -0.464543 -0.353128 -0.350915 0.262960 0.391230 -0.625485 -0.450167 -0.455883 -0.399213 -0.730845 -0.739354 -0.736886 -0.398000 -0.359961 -0.256202 -0.265623 -0.226452 0.190023 0.242086 0.221427 0.239892 0.225693 0.237980 0.215989 0.221573 0.246168 0.245394 0.287032 0.285597 0.267051 0.276092 0.262160 0.266140 0.236625 0.250069 0.251040 0.227330 0.212664 0.254924 0.207941 0.228660 0.211990 0.206644 0.223294 0.230258 0.212839 0.226076 0.225886 0.237832 0.253648 0.250221 0.252048 0.257245 1.00000 -2.58294925e+00 -1.11708243e+00 -6.89823090e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5652 -2.8393 -0.1753 7.1550 -103.0125 -115.1884 -126.7764 7.3817 -0.1227 -0.2899 11.9799 -0.1960 -11.7839 7.3817 -0.1227 -0.2899 -94.7304 66.3684 3.7798 -44.7812 -34.0741 4.5715 -29.8829 17.0412 0.0153 -0.8991 -6346.8151 -2193.4015 -1096.6731 37.9858 -28.3235 -84.8181 46.4117 -36.7465 46.4663 -1600.6935 -1344.2567 -566.0445 15.2622 -10.3125 -36.2818 0 -913.1824555 3.871E-9 2.756E-5 8.9067845,-0.1457198,-8.7610647,5.4881069,-0.0912099,-0.2155642 C01 [X(C22H36N1)] -2.6808441 -0.9250363 -0.0410963 @ -0.000150555 -0.000017641 0.000029492 0.000103529 0.000064770 0.000059337 -0.000002006 0.000041595 -0.000000078 -0.000016464 0.000042081 -0.000026062 -0.000033620 0.000001976 -0.000031318 0.000028011 -0.000022285 0.000038099 0.000012182 0.000018594 -0.000016699 0.000012243 0.000064786 0.000059805 0.000027987 -0.000018742 0.000015216 0.000007902 -0.000023932 -0.000019042 -0.000025534 0.000096098 -0.000040997 0.000053724 0.000041955 -0.000018693 -0.000028766 -0.000039701 0.000060193 0.000014235 -0.000043453 0.000016258 -0.000030702 0.000011063 -0.000017498 0.000023842 0.000021177 -0.000017576 0.000006696 0.000002977 0.000009009 0.000026651 -0.000003618 -0.000019397 0.000008561 -0.000023989 -0.000040233 0.000020713 -0.000021682 0.000049674 -0.000001760 0.000010329 -0.000049075 0.000000497 0.000011838 0.000049827 -0.000000107 -0.000026646 0.000007810 0.000012999 -0.000041211 -0.000001704 0.000024342 -0.000021299 -0.000028705 -0.000018791 -0.000005931 -0.000010095 0.000030563 -0.000011590 0.000009598 0.000013068 -0.000016255 -0.000016343 -0.000001884 -0.000013509 -0.000013956 -0.000016608 0.000017759 0.000010096 0.000006238 -0.000017563 -0.000004001 0.000002039 -0.000028901 0.000024759 0.000000016 -0.000040514 -0.000026626 -0.000026489 -0.000034271 -0.000011018 -0.000000838 0.000025647 -0.000005688 -0.000017549 -0.000005582 -0.000011632 -0.000045593 -0.000009724 0.000034385 -0.000011702 -0.000001322 0.000011788 -0.000043350 -0.000017052 -0.000000502 0.000010260 0.000004754 0.000025346 -0.000006875 0.000043179 0.000001136 -0.000001563 0.000022255 0.000015770 0.000019338 0.000017353 -0.000010634 0.000027029 -0.000005914 0.000025086 0.000008343 -0.000006314 -0.000004884 0.000004014 0.000001469 -0.000023584 -0.000002992 0.000007703 -0.000008729 0.000013833 -0.000019267 -0.000006034 0.000003812 -0.000005768 -0.000007240 -0.000011290 0.000014297 -0.000017006 -0.000007529 -0.000007493 -0.000017425 0.000002062 -0.000017527 -0.000006805 -0.000017058 -0.000005768 -0.000022555 -0.000008109 -0.000008819 0.000008098 0.000005808 0.000015564 -0.000009625 -0.000021895 -0.000007427 0.000001078 0.000012964 0.000005894 -0.000001616 -0.000005909 -0.000008914 -0.000003013 0.000012038 -0.000005492 0.000004229 278.2420999999998 AuxInfo=1/0/N:16,17,18,12,23,15,21,22,13,14,19,20,6,7,3,4,8,9,5,11,10,2,1/E:(1,2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,7.3,8.3,11.3,12.3,20.3,23.4/rA:59N4CCCCCCCCCC3CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s4s5;s1;s1;s5;s2;s1;s8;s9;s13s14;s10;s10;s10;s11;s11;s19;s20;s21s22;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000210764 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C22H36N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.2420999999998 1 1 AuxInfo=1/0/N:16,17,18,12,23,15,21,22,13,14,19,20,6,7,3,4,8,9,5,11,10,2,1/E:(1,2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,7.3,8.3,11.3,12.3,20.3,23.4/rA:59N4CCCCCCCCCC3CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s4s5;s1;s1;s5;s2;s1;s8;s9;s13s14;s10;s10;s10;s11;s11;s19;s20;s21s22;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22604.inp" -scrdir="/scratch/" chk=000210764-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210764 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000309 0.000086 0.080043 0.018207 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.720076e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2142.4163975463 302 696 302 87 87 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 59 59 59 1.00e+00 60 F C22H36N(1+) 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 0 278.2420999999998 AuxInfo=1/0/N:16,17,18,12,23,15,21,22,13,14,19,20,6,7,3,4,8,9,5,11,10,2,1/E:(1,2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,7.3,8.3,11.3,12.3,20.3,23.4/rA:59N4CCCCCCCCCC3CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s4s5;s1;s1;s5;s2;s1;s8;s9;s13s14;s10;s10;s10;s11;s11;s19;s20;s21s22;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4081089 0.1745903 0.1467715 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= 109402 LenC2= 19977 LenP2D= 62187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.62D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 289 289 289 290 291 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -912.674587083828 -912.767870009472 -0.093282925644 -913.129315822383 -0.361445812911 -913.164842142791 -0.035526320408 -913.180415430344 -0.015573287553 -913.182362657802 -0.001947227458 -913.182503347782 -0.000140689980 -913.182523615118 -0.000020267336 -913.182467628315 0.000055986803 -913.182473247730 -0.000005619416 -913.182472583939 0.000000663792 -913.182473536860 -0.000000952921 -913.182473570754 -0.000000033895 -913.182473571462 -0.000000000708 -913.182473571541 -0.000000000079 -913.182473571580 -0.000000000039 -913.182473572 16 9.080775537990e+02 -6.379625282236e+03 2.415948857319e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296416 IEndB= 296416 NGot= 402653184 MDV= 402464915 LenX= 402464915 LenY= 402373270 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 402652288 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 3.37D+02 8.22D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 4.98D+01 1.56D+00. 177 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 1.63D-01 4.51D-02. 177 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 3.11D-05 4.02D-04. 70 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 4.94D-09 5.96D-06. 3 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 3.55D-13 3.21D-08. 1 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 4.39D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 782 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.665 3.122 241.863 -1.705 -0.195 205.830 332.988 3.731 440.246 -5.584 0.896 406.480 (Enter /mnt/data/applications/G09/g09/l716.exe) PT18091.900S 2017-11-20T19:37:15.000+01:00 -14.24313 -10.10115 -10.07442 -10.07329 -10.07191 -10.04227 -10.03024 -10.02920 -10.02667 -10.02498 -10.02491 -10.02476 -10.02075 -10.02045 -10.02014 -10.01860 -9.99848 -9.99745 -9.99493 -9.99444 -9.95807 -9.95643 -9.95589 -1.03739 -0.90696 -0.87906 -0.85903 -0.83488 -0.83060 -0.80348 -0.79850 -0.78799 -0.78396 -0.75994 -0.71510 -0.71407 -0.69355 -0.69191 -0.68304 -0.66890 -0.65545 -0.64545 -0.63893 -0.60790 -0.60132 -0.58640 -0.57794 -0.57344 -0.55215 -0.54753 -0.54067 -0.53215 -0.51882 -0.51755 -0.51372 -0.50485 -0.50185 -0.49701 -0.48752 -0.48719 -0.48369 -0.47745 -0.47445 -0.46890 -0.46723 -0.45467 -0.45007 -0.44592 -0.44114 -0.43551 -0.42977 -0.42574 -0.42078 -0.41470 -0.41385 -0.41194 -0.40832 -0.40444 -0.40189 -0.39311 -0.38366 -0.37938 -0.35614 -0.35171 -0.34931 -0.34357 -0.34154 -0.17658 -0.15606 -0.09964 -0.08045 -0.07217 -0.06091 -0.04882 -0.04084 -0.03709 -0.03283 -0.02893 -0.02301 -0.02063 -0.01413 -0.00679 -0.00508 0.00277 0.00397 0.00633 0.01190 0.01513 0.01825 0.02380 0.03132 0.03256 0.03551 0.03994 0.04071 0.04479 0.04737 0.05027 0.05161 0.05732 0.06067 0.06213 0.06920 0.07047 0.07285 0.07806 0.08299 0.08515 0.08866 0.09071 0.09569 0.09745 0.10456 0.10713 0.11149 0.11525 0.12010 0.12259 0.12651 0.13355 0.13904 0.14234 0.14459 0.14951 0.15803 0.16057 0.16386 0.17180 0.18140 0.18256 0.18692 0.18790 0.18981 0.19553 0.20044 0.20503 0.21354 0.21738 0.21870 0.22175 0.22366 0.23165 0.23470 0.24057 0.25214 0.25735 0.25930 0.26549 0.26871 0.27085 0.27840 0.28201 0.28749 0.29169 0.29975 0.30396 0.30614 0.30993 0.31728 0.32030 0.32189 0.33154 0.33598 0.34413 0.34513 0.35416 0.35671 0.36645 0.37275 0.37779 0.38678 0.39119 0.40089 0.41457 0.42800 0.43222 0.44634 0.45406 0.46061 0.46235 0.47572 0.48713 0.48872 0.50367 0.51083 0.52237 0.53896 0.54857 0.56044 0.57719 0.58606 0.61059 0.62331 0.64172 0.65802 0.68218 0.71661 0.73752 0.74552 0.75352 0.78073 0.78417 0.80177 0.80910 0.82402 0.83450 0.83867 0.84726 0.85637 0.87070 0.87821 0.88136 0.89415 0.90492 0.91207 0.92564 0.94367 0.95241 0.95926 0.97384 0.98010 0.98552 0.99067 0.99548 1.00843 1.01376 1.03174 1.03663 1.04547 1.05615 1.05798 1.06481 1.06842 1.08058 1.08754 1.09471 1.10585 1.11193 1.11929 1.13103 1.16055 1.16663 1.17824 1.18629 1.19976 1.21201 1.21474 1.24021 1.24580 1.25181 1.28187 1.30051 1.31618 1.32497 1.34542 1.40891 1.43255 1.46987 1.61339 22.22712 22.34143 22.41001 22.43233 22.44501 22.45150 22.45823 22.49333 22.50046 22.52191 22.53509 22.54579 22.54786 22.56863 22.57286 22.57337 22.57889 22.59272 22.61690 22.62746 22.63400 22.66760 31.37422 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 N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.162158 0.367960 -0.526386 -0.602122 0.013769 -0.520154 -0.464498 -0.353359 -0.350779 0.262995 0.391403 -0.625452 -0.450160 -0.455888 -0.399166 -0.731170 -0.739189 -0.737028 -0.398070 -0.360125 -0.256182 -0.265661 -0.226449 0.190068 0.242129 0.221404 0.239945 0.225749 0.237945 0.215959 0.221557 0.246122 0.245460 0.287103 0.285561 0.267042 0.276091 0.262180 0.266104 0.236614 0.250071 0.251032 0.227295 0.212629 0.254909 0.208031 0.228736 0.212096 0.206595 0.223265 0.230226 0.212873 0.226092 0.225932 0.237871 0.253668 0.250224 0.252033 0.257259 1.00000 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 N C C C C C C C C C C C C C C C C C C C C C C -0.162158 0.367960 -0.094189 -0.140773 0.239518 -0.066250 0.003180 0.179205 0.201824 0.262995 0.391403 0.178922 0.036525 0.022438 0.068372 -0.082307 -0.079103 -0.072131 -0.160199 -0.106457 -0.005959 -0.013628 0.030810 1.00000 -2.72306655e+00 -7.89391856e-01 -7.51791742e-02 2.45664977e+02 3.12171961e+00 2.41863091e+02 -1.70533564e+00 -1.94982888e-01 2.05829993e+02 -7.9538 -0.0008 -0.0004 0.0002 8.8244 11.0723 32.2191 56.1520 62.6851 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.0994 56.0298 62.6760 73.7345 85.1822 100.6511 130.3982 148.9037 170.0597 178.7063 189.4987 195.3538 212.8495 244.1078 252.3898 258.9582 266.4211 272.5846 292.2599 304.4361 321.5498 331.6122 340.6269 364.2916 372.7258 375.5358 403.1966 412.9913 420.3570 427.3207 453.2312 463.2086 481.1342 485.8365 500.0617 520.5469 526.7337 552.1281 617.4745 626.8420 670.2379 695.1526 714.7821 719.3945 731.4840 778.7119 783.1451 803.3198 834.8167 849.1812 860.7965 865.5405 885.1075 901.3693 911.3118 922.9636 925.3042 934.5306 940.5916 943.4894 944.6448 963.6377 966.6725 974.5895 980.6412 991.3506 992.3985 1001.9923 1013.9471 1018.9783 1022.6814 1031.9075 1048.1139 1054.1602 1082.7699 1098.6952 1109.3688 1112.3536 1115.8847 1127.6523 1134.0475 1164.5331 1165.5325 1173.4107 1178.9792 1187.4018 1203.9964 1209.4990 1220.6755 1225.6921 1231.9245 1247.1529 1255.3541 1260.6273 1285.3367 1297.0501 1310.8190 1312.7007 1316.3686 1321.9060 1328.5619 1337.0603 1342.0310 1347.2693 1349.1839 1359.1819 1362.6159 1366.1921 1374.5212 1375.8116 1380.6603 1381.7578 1408.0708 1424.7010 1435.8053 1459.9298 1461.4360 1463.6996 1464.7830 1465.5748 1467.3051 1470.6286 1471.3310 1475.0848 1481.4309 1485.3641 1488.9279 1489.7794 1490.0472 1491.0892 1494.2525 1498.2275 1511.6306 1585.4212 1605.6389 2951.3517 2970.8681 2972.5175 2978.0087 2992.5916 2993.8393 3000.4341 3001.5982 3003.8766 3014.9738 3020.5718 3037.0846 3038.6252 3045.5605 3056.1961 3056.7219 3057.4475 3059.3795 3063.1518 3067.3472 3069.3805 3071.2642 3073.0452 3074.6337 3076.1028 3079.1042 3086.8634 3114.4562 3118.4122 3138.5588 3140.9696 3154.3940 3154.7759 3156.4500 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