Gaussian 09 GINC-KIMIK2022 CBGUSER 000024879 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 316.2701999999998 2 1 AuxInfo=1/0/N:24,25,26,13,14,22,23,20,21,18,19,16,17,15,12,5,7,3,10,11,8,9,6,4,2,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(19,20)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,25.4,26.4/rA:60N4N4CCCCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s1s3;s4;s4;s6s8;s6s9;s1;s1;s1;s2s12;s8;s9;s10;s11;s16;s17;s18s20;s19s21;s2;s2;s2;s3;s4;s5;s5;s6;s7;s7;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6059.inp" -scrdir="/scratch/" chk=000024879.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000024879 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25 26 26 26 7 12 13 14 15 24 25 26 4 5 7 27 8 9 28 6 29 30 10 11 31 32 33 10 16 11 17 18 19 15 34 35 36 37 38 39 40 41 42 43 20 44 21 45 22 46 23 47 22 48 23 49 50 51 52 53 54 55 56 57 58 59 60 1.4765 1.5377 1.5376 1.5377 1.4833 1.5352 1.5351 1.5353 1.5647 1.5721 1.5287 1.0978 1.5254 1.5281 1.0946 1.5554 1.0812 1.0961 1.5247 1.5245 1.0949 1.0959 1.0931 1.4191 1.3875 1.4201 1.3872 1.3872 1.3871 1.5161 1.0936 1.0942 1.0936 1.0948 1.0937 1.094 1.0876 1.1014 1.0947 1.0931 1.3963 1.0849 1.3964 1.0848 1.3963 1.0849 1.3965 1.0848 1.4036 1.0869 1.4038 1.0868 1.0867 1.0868 1.0938 1.0948 1.0927 1.0938 1.0947 1.0923 1.0938 1.094 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 12 12 13 15 15 15 24 24 25 4 4 4 5 5 7 3 3 3 8 8 9 3 3 3 6 6 29 5 5 5 10 10 11 1 1 1 3 3 32 4 4 10 4 4 11 6 6 8 6 6 9 1 1 1 15 15 34 1 1 1 36 36 37 1 1 1 39 39 40 2 2 2 12 12 42 8 8 20 9 9 21 10 10 22 11 11 23 16 16 22 17 17 23 18 18 20 19 19 21 2 2 2 52 52 53 2 2 2 55 55 56 2 2 2 58 58 59 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 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 12 13 14 13 14 14 24 25 26 25 26 26 5 7 27 7 27 27 8 9 28 9 28 28 6 29 30 29 30 30 10 11 31 11 31 31 3 32 33 32 33 33 10 16 16 11 17 17 8 18 18 9 19 19 15 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 12 42 43 42 43 43 20 44 44 21 45 45 22 46 46 23 47 47 22 48 48 23 49 49 20 50 50 21 51 51 52 53 54 53 54 54 55 56 57 56 57 57 58 59 60 59 60 60 111.0727 111.0657 111.0611 107.8371 107.8211 107.8315 110.8268 110.8218 110.8363 108.0828 108.0751 108.0842 109.593 112.7654 105.4031 111.5749 107.8418 109.3678 107.3173 104.7813 112.5434 107.1029 112.5576 112.0503 110.2615 116.5196 110.9597 96.3535 106.9099 114.4274 105.4932 106.3203 112.3782 107.5338 112.3443 112.3104 108.654 108.2997 110.1545 112.4079 108.2963 109.0224 113.5685 125.775 120.6557 113.4554 125.8365 120.7081 113.51 125.8388 120.6499 113.5418 125.8363 120.6185 110.4556 105.007 106.5627 113.4268 111.9425 109.0031 109.3851 108.4667 109.7723 110.8828 109.9757 108.3309 110.2835 113.9178 104.7879 123.0224 102.0729 99.5624 110.4494 106.7237 105.7957 112.6075 112.6157 108.256 118.5366 121.1128 120.3505 118.4881 121.1539 120.358 118.5425 121.1269 120.3306 118.5317 121.1429 120.3254 120.8028 119.6751 119.522 120.8241 119.6713 119.5046 120.8122 119.6751 119.5127 120.8294 119.6669 119.5037 108.466 108.0418 109.9045 110.0982 111.5758 108.69 108.3834 108.0881 109.8186 110.2048 111.2361 109.053 108.1032 108.7781 108.164 110.5419 110.6383 110.5304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 7 7 7 12 12 12 14 14 14 7 7 7 12 12 12 13 13 13 24 24 24 25 25 25 26 26 26 15 15 15 25 25 25 26 26 26 15 15 15 24 24 24 26 26 26 15 15 15 24 24 24 25 25 25 5 5 5 7 7 7 27 27 27 4 4 4 7 7 7 27 27 27 4 4 4 5 5 5 27 27 27 3 3 9 9 28 28 3 3 8 8 28 28 3 3 3 29 29 29 30 30 30 5 5 11 11 31 31 5 5 10 10 31 31 4 4 16 16 4 4 10 10 4 4 17 17 4 4 11 11 6 6 8 8 6 6 9 9 1 1 1 34 34 34 35 35 35 8 8 44 44 9 9 45 45 10 10 46 46 11 11 47 47 16 16 48 48 17 17 49 49 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 3 32 33 3 32 33 3 32 33 15 34 35 15 34 35 15 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 12 42 43 12 42 43 12 42 43 52 53 54 52 53 54 52 53 54 55 56 57 55 56 57 55 56 57 58 59 60 58 59 60 58 59 60 8 9 28 8 9 28 8 9 28 6 29 30 6 29 30 6 29 30 1 32 33 1 32 33 1 32 33 10 16 10 16 10 16 11 17 11 17 11 17 10 11 31 10 11 31 10 11 31 8 18 8 18 8 18 9 19 9 19 9 19 6 18 6 18 20 44 20 44 6 19 6 19 21 45 21 45 22 46 22 46 23 47 23 47 2 42 43 2 42 43 2 42 43 22 48 22 48 23 49 23 49 20 50 20 50 21 51 21 51 18 50 18 50 19 51 19 51 -179.9919 -57.6203 61.528 59.9954 -177.633 -58.4847 -60.0025 62.3691 -178.4826 -62.1059 60.5309 176.0897 59.8076 -177.5557 -61.9969 175.9969 -61.3664 54.1924 42.8454 163.9029 -77.9069 -79.0724 41.9851 160.1753 164.7451 -74.1973 43.9928 -51.5148 91.5663 -160.6736 70.3897 -146.5292 -38.7691 -173.4174 -30.3362 77.4238 -56.9373 -179.65 65.2035 63.0601 -59.6527 -174.7992 -176.9346 60.3527 -54.7938 -49.825 -169.1518 72.3996 -171.4447 69.2285 -49.2202 71.8078 -47.519 -165.9677 52.5955 172.0293 -69.1058 174.2183 -66.3478 52.517 -69.0401 50.3938 169.2586 -59.2626 -179.3336 60.574 179.1105 59.0396 -61.0529 62.3639 -57.707 -177.7995 53.7884 -59.844 178.1558 -71.148 175.2196 53.2195 169.5993 55.9669 -66.0333 3.782 -104.6417 122.039 129.404 20.9804 -112.339 -110.4696 141.1067 7.7874 -177.8653 62.2894 -58.2191 58.2858 -61.5595 177.932 -60.939 179.2157 58.7072 -58.13 122.2003 53.9281 -125.7416 177.5112 -2.1585 59.59 -120.3343 -54.1936 125.8821 -178.0882 1.9874 -59.4757 54.5358 177.7886 61.8566 175.8681 -60.8792 179.8097 -66.1788 57.0739 59.6121 -120.8049 -53.5536 126.0294 -177.6304 1.9525 -59.3666 121.3041 53.2407 -126.0886 177.3382 -1.9912 -0.1832 -179.7903 179.5052 -0.1018 179.84 -0.2651 0.192 -179.9132 0.6649 -179.9669 -179.4065 -0.0383 179.8777 -0.0537 -0.0416 -179.9729 -179.5975 0.3646 -0.042 179.9201 179.3932 -0.5268 0.1076 -179.8124 177.4699 -63.3244 59.4324 59.9014 179.107 -58.1361 -63.957 55.2486 178.0054 -0.1428 179.918 179.9616 0.0223 0.0504 -179.9697 179.9823 -0.0378 0.0916 -179.98 -179.8709 0.0576 -0.0991 179.9797 179.8215 -0.0996 0.0008 -179.9277 179.9402 0.0117 0.0204 179.9417 -179.9596 -0.0383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 360 360 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 125898 LenC2= 21580 LenP2D= 66039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.12D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 360 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00134 0.00221 0.00259 0.00289 0.00305 0.00377 0.00420 0.00611 0.00735 0.00950 0.01155 0.01178 0.01379 0.01431 0.01552 0.01840 0.02076 0.02081 0.02103 0.02107 0.02111 0.02115 0.02182 0.02196 0.02200 0.02202 0.02206 0.02211 0.02224 0.03550 0.03735 0.03760 0.03971 0.04161 0.04491 0.04673 0.04774 0.04807 0.04879 0.04921 0.04997 0.05036 0.05104 0.05216 0.05238 0.05307 0.05440 0.05543 0.05638 0.05695 0.05714 0.05732 0.05829 0.05837 0.05848 0.05851 0.05871 0.06022 0.06322 0.07913 0.08308 0.08468 0.08672 0.08733 0.09149 0.09398 0.10276 0.10961 0.12271 0.12390 0.12860 0.14052 0.14620 0.14953 0.15305 0.15681 0.15802 0.15879 0.15938 0.15969 0.15980 0.15987 0.15992 0.15994 0.15996 0.15998 0.15999 0.15999 0.16000 0.16009 0.16010 0.16021 0.16049 0.16064 0.16108 0.16295 0.16344 0.16389 0.16518 0.17395 0.19900 0.22001 0.22006 0.22624 0.22686 0.23359 0.24120 0.24519 0.24615 0.24688 0.26537 0.26975 0.27775 0.28183 0.28256 0.28420 0.28763 0.28908 0.29031 0.29170 0.29552 0.29677 0.30465 0.31581 0.33142 0.33682 0.33896 0.34070 0.34163 0.34225 0.34261 0.34266 0.34270 0.34283 0.34305 0.34323 0.34351 0.34363 0.34369 0.34377 0.34381 0.34393 0.34418 0.34461 0.34509 0.34520 0.34536 0.34618 0.35045 0.35178 0.35188 0.35192 0.35198 0.35407 0.35411 0.35417 0.35435 0.35542 0.35801 0.35831 0.37222 0.38797 0.42649 0.42671 0.43313 0.43535 0.45913 0.46063 0.47139 0.47163 0.47439 0.47639 0.56196 RFO step: Lambda=-7.74592858D-08. 1 2 0.00080153 0.00000083 0.00000078 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 R62 R63 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 2.97268 2.92297 2.89336 2.90251 2.92629 2.90042 2.89874 2.91120 3.01834 2.97508 2.91964 2.09380 2.88762 2.88402 2.08948 2.97915 2.09267 2.08712 2.88723 2.88689 2.08310 2.08777 2.08888 2.68892 2.66276 2.68209 2.66036 2.66133 2.65863 2.92269 2.08314 2.08497 2.07864 2.08140 2.07721 2.07796 2.07457 2.08182 2.08403 2.08247 2.68103 2.07388 2.67753 2.07167 2.68022 2.07065 2.67823 2.07036 2.67365 2.06981 2.67327 2.06862 2.06918 2.06869 2.08065 2.07949 2.07829 2.08060 2.07952 2.07824 2.08013 2.07901 2.08007 1.91842 1.91687 1.94505 1.94050 1.85619 1.88612 1.94724 1.94986 1.86722 1.91336 1.89115 1.89280 1.89242 1.86963 1.85267 1.98483 1.92686 1.93133 1.84979 1.85888 1.92974 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0.00026 0.00026 0.00035 0.00012 0.00013 0.00022 0.00028 0.00028 0.00037 0.00030 0.00038 0.00028 0.00037 0.00045 0.00035 0.00021 0.00029 0.00019 0.00000 0.00016 -0.00007 0.00009 -0.00009 0.00007 0.00001 0.00003 0.00000 0.00001 0.00006 0.00007 -0.00016 -0.00019 -0.00019 -0.00022 -0.00026 -0.00026 -0.00025 -0.00029 -0.00029 -0.00008 -0.00016 -0.00006 -0.00014 -0.00012 -0.00020 0.00003 0.00006 -0.00002 0.00001 0.00007 0.00010 0.00009 0.00017 -0.00006 0.00001 -0.00022 -0.00016 -0.00005 0.00001 0.00005 0.00001 0.00003 0.00000 0.00001 -0.00005 0.00003 -0.00003 0.00012 0.00007 0.00004 -0.00001 -0.00008 -0.00003 -0.00004 0.00001 -0.00019 0.00002 -0.00013 -0.00020 0.00001 -0.00014 -0.00039 -0.00019 -0.00033 0.00003 0.00003 -0.00003 -0.00003 -0.00002 -0.00005 0.00004 0.00001 -0.00005 -0.00003 0.00000 0.00002 0.00006 0.00004 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00002 2.97261 2.92295 2.89334 2.90247 2.92629 2.90039 2.89873 2.91113 3.01817 2.97510 2.91961 2.09379 2.88761 2.88409 2.08949 2.97907 2.09268 2.08714 2.88722 2.88688 2.08311 2.08779 2.08888 2.68894 2.66275 2.68212 2.66034 2.66132 2.65862 2.92272 2.08313 2.08494 2.07865 2.08139 2.07721 2.07798 2.07458 2.08178 2.08404 2.08245 2.68102 2.07388 2.67753 2.07167 2.68020 2.07065 2.67822 2.07036 2.67365 2.06980 2.67327 2.06862 2.06918 2.06869 2.08065 2.07950 2.07830 2.08059 2.07953 2.07821 2.08013 2.07902 2.08007 1.91850 1.91692 1.94502 1.94029 1.85627 1.88615 1.94725 1.95013 1.86707 1.91337 1.89108 1.89270 1.89245 1.86955 1.85259 1.98475 1.92697 1.93142 1.84984 1.85880 1.92981 1.89648 1.96851 1.95426 1.91863 1.94117 1.93183 1.89310 1.89838 1.87953 1.86378 1.84911 1.92173 1.88993 1.96583 1.96697 2.03854 1.85616 1.82586 1.92103 1.91399 1.90256 1.96968 2.20838 2.10505 1.97599 2.20049 2.10662 1.97521 2.21183 2.09597 1.97190 2.21067 2.10052 1.99068 1.84052 1.85006 1.93620 1.94163 1.89902 1.92367 1.91032 1.89407 1.93151 1.89644 1.90731 1.91057 1.90113 1.89935 1.90780 1.92827 1.91648 1.98737 1.84409 1.84426 1.94395 1.93870 1.89957 2.08128 2.10421 2.09600 2.07713 2.10994 2.09597 2.08454 2.10280 2.09545 2.07921 2.10677 2.09715 2.09773 2.09516 2.08969 2.10014 2.09285 2.09015 2.10177 2.09049 2.09051 2.10274 2.09104 2.08937 1.90794 1.89207 1.92241 1.91021 1.93135 1.89938 1.90810 1.89318 1.92249 1.90995 1.93047 1.89921 1.90833 1.89697 1.90677 1.91273 1.92495 1.91382 -2.87585 -0.72412 1.28816 1.26723 -2.86423 -0.85195 -0.82239 1.32933 -2.94157 -0.98394 1.14477 -3.12622 1.14230 -3.01218 -0.99998 -3.09177 -0.96305 1.04914 0.97405 3.10223 -1.10076 -1.15311 0.97507 3.05527 3.09922 -1.05579 1.02441 -1.02551 1.05963 -3.13453 1.06516 -3.13288 -1.04385 -3.13324 -1.04810 1.04093 -1.07043 3.07386 1.06201 1.07847 -1.06043 -3.07228 -3.13578 1.00851 -1.00334 -0.91721 -2.99835 1.20841 -3.08691 1.11514 -0.96129 1.13371 -0.94742 -3.02386 0.94616 3.02773 -1.17853 3.11418 -1.08744 0.98949 -1.10745 0.97412 3.05105 -1.04669 -3.13401 1.06146 3.13490 1.04758 -1.04014 1.05923 -1.02809 -3.11581 1.03965 -0.97786 -3.10485 -1.10902 -3.12654 1.02966 3.11008 1.09256 -1.03442 -0.04347 -2.14043 2.05409 2.03398 -0.06298 -2.15164 -2.06620 2.12002 0.03136 -2.68688 1.47832 -0.61466 1.50583 -0.61216 -2.70513 -0.67480 -2.79278 1.39743 -1.04925 2.10611 0.94249 -2.18533 3.12003 -0.00779 1.06297 -2.09255 -0.92290 2.20477 -3.10881 0.01885 -0.97471 1.03728 -3.11416 1.15116 -3.12004 -0.98829 -3.09242 -1.08043 1.05131 1.05101 -2.11109 -0.93339 2.18770 -3.12058 0.00051 -1.03927 2.08783 0.95481 -2.20128 3.14133 -0.01476 -0.01167 -3.13426 3.11707 -0.00553 3.12558 0.04642 -0.00126 -3.08043 -0.02549 3.12958 3.12919 0.00107 -3.12389 -0.00065 0.00282 3.12605 -3.11345 -0.00204 0.00636 3.11776 -3.13050 0.02257 -0.00437 -3.13449 -3.14034 -1.05726 1.06333 1.06769 -3.13241 -1.01182 -1.04887 1.03421 -3.12839 0.00715 -3.09689 3.08662 -0.01743 -0.00338 3.12789 -3.12676 0.00451 -0.00047 3.11011 -3.11200 -0.00142 0.00381 -3.12899 3.13399 0.00119 -0.00634 -3.11692 3.09783 -0.01276 0.00007 3.13288 -3.13122 0.00159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000009 0.006074 0.000802 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.927689e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25 26 26 26 7 12 13 14 15 24 25 26 4 5 7 27 8 9 28 6 29 30 10 11 31 32 33 10 16 11 17 18 19 15 34 35 36 37 38 39 40 41 42 43 20 44 21 45 22 46 23 47 22 48 23 49 50 51 52 53 54 55 56 57 58 59 60 1.5731 1.5468 1.5311 1.5359 1.5485 1.5348 1.5339 1.5405 1.5972 1.5743 1.545 1.108 1.5281 1.5262 1.1057 1.5765 1.1074 1.1045 1.5279 1.5277 1.1023 1.1048 1.1054 1.4229 1.4091 1.4193 1.4078 1.4083 1.4069 1.5466 1.1023 1.1033 1.1 1.1014 1.0992 1.0996 1.0978 1.1017 1.1028 1.102 1.4187 1.0974 1.4169 1.0963 1.4183 1.0957 1.4173 1.0956 1.4148 1.0953 1.4146 1.0947 1.095 1.0947 1.101 1.1004 1.0998 1.101 1.1004 1.0998 1.1008 1.1002 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 12 12 13 15 15 15 24 24 25 4 4 4 5 5 7 3 3 3 8 8 9 3 3 3 6 6 29 5 5 5 10 10 11 1 1 1 3 3 32 4 4 10 4 4 11 6 6 8 6 6 9 1 1 1 15 15 34 1 1 1 36 36 37 1 1 1 39 39 40 2 2 2 12 12 42 8 8 20 9 9 21 10 10 22 11 11 23 16 16 22 17 17 23 18 18 20 19 19 21 2 2 2 52 52 53 2 2 2 55 55 56 2 2 2 58 58 59 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 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 12 13 14 13 14 14 24 25 26 25 26 26 5 7 27 7 27 27 8 9 28 9 28 28 6 29 30 29 30 30 10 11 31 11 31 31 3 32 33 32 33 33 10 16 16 11 17 17 8 18 18 9 19 19 15 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 12 42 43 42 43 43 20 44 44 21 45 45 22 46 46 23 47 47 22 48 48 23 49 49 20 50 50 21 51 51 52 53 54 53 54 54 55 56 57 56 57 57 58 59 60 59 60 60 109.9175 109.8285 111.4431 111.1823 106.3517 108.0669 111.5685 111.7189 106.9839 109.6277 108.3548 108.4492 108.4276 107.1217 106.1499 113.7223 110.4011 110.657 105.985 106.5062 110.5662 108.6608 112.7901 111.9697 109.9277 111.2254 110.6831 108.4654 108.767 107.692 106.7893 105.946 110.1096 108.2857 112.6299 112.6983 116.8073 106.3491 104.6151 110.0673 109.6573 109.0071 112.8523 126.5329 120.6102 113.2167 126.0776 120.7008 113.1717 126.7281 120.09 112.98 126.6643 120.3506 114.0632 105.4534 106.0083 110.9313 111.2436 108.8015 110.2186 109.4562 108.521 110.6704 108.655 109.2789 109.4691 108.9356 108.82 109.3226 110.4714 109.7973 113.8548 105.659 105.6745 111.375 111.0857 108.8428 119.2491 120.5611 120.093 119.0111 120.8898 120.0908 119.4357 120.4814 120.0604 119.1301 120.709 120.1576 120.1909 120.0447 119.7296 120.3286 119.9128 119.756 120.4221 119.7771 119.777 120.4782 119.8084 119.7115 109.3201 108.4096 110.1416 109.4429 110.6616 108.8261 109.3274 108.4744 110.1494 109.4341 110.6024 108.8166 109.3418 108.6902 109.2495 109.5904 110.2878 109.6548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 7 7 7 12 12 12 14 14 14 7 7 7 12 12 12 13 13 13 24 24 24 25 25 25 26 26 26 15 15 15 25 25 25 26 26 26 15 15 15 24 24 24 26 26 26 15 15 15 24 24 24 25 25 25 5 5 5 7 7 7 27 27 27 4 4 4 7 7 7 27 27 27 4 4 4 5 5 5 27 27 27 3 3 9 9 28 28 3 3 8 8 28 28 3 3 3 29 29 29 30 30 30 5 5 11 11 31 31 5 5 10 10 31 31 4 4 16 16 4 4 10 10 4 4 17 17 4 4 11 11 6 6 8 8 6 6 9 9 1 1 1 34 34 34 35 35 35 8 8 44 44 9 9 45 45 10 10 46 46 11 11 47 47 16 16 48 48 17 17 49 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 3 32 33 3 32 33 3 32 33 15 34 35 15 34 35 15 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 12 42 43 12 42 43 12 42 43 52 53 54 52 53 54 52 53 54 55 56 57 55 56 57 55 56 57 58 59 60 58 59 60 58 59 60 8 9 28 8 9 28 8 9 28 6 29 30 6 29 30 6 29 30 1 32 33 1 32 33 1 32 33 10 16 10 16 10 16 11 17 11 17 11 17 10 11 31 10 11 31 10 11 31 8 18 8 18 8 18 9 19 9 19 9 19 6 18 6 18 20 44 20 44 6 19 6 19 21 45 21 45 22 46 22 46 23 47 23 47 2 42 43 2 42 43 2 42 43 22 48 22 48 23 49 23 49 20 50 20 50 21 51 21 51 18 50 18 50 19 51 19 -164.7607 -41.4712 73.8222 72.61 -164.1005 -48.8071 -47.1134 76.1761 -168.5305 -56.3788 65.5843 -179.1267 65.4473 -172.5896 -57.3007 -177.1451 -55.182 60.107 55.7825 177.7243 -63.0907 -66.0954 55.8463 175.0314 177.5449 -60.5133 58.6717 -58.8182 60.6745 -179.6412 60.9616 -179.5458 -59.8614 -179.579 -60.0863 59.5981 -61.2802 176.1838 60.9042 61.8302 -60.7058 -175.9854 -179.6254 57.8386 -57.441 -52.5314 -171.77 69.2612 -176.825 63.9363 -55.0324 64.9902 -54.2485 -173.2173 54.3552 173.6255 -67.3735 178.5612 -62.1685 56.8325 -63.3126 55.9577 174.9586 -59.9419 -179.5376 60.8429 179.6396 60.0438 -59.5757 60.7075 -58.8882 -178.5077 59.5798 -56.0166 -177.8831 -63.5374 -179.1338 58.9997 178.2007 62.6043 -59.2622 -2.5053 -122.6529 117.6706 116.5314 -3.6162 -123.2926 -118.4005 121.452 1.7755 -153.9643 84.6797 -35.2332 86.2562 -35.0998 -155.0126 -38.6751 -160.0311 80.0561 -60.1177 120.662 54.0049 -125.2154 178.7697 -0.4506 60.9027 -119.8961 -52.8781 126.3232 -178.1252 1.0761 -55.8377 59.4427 -178.4173 65.9694 -178.7502 -56.6102 -177.1683 -61.8879 60.2521 60.2227 -120.9475 -53.4758 125.3539 -178.7894 0.0403 -59.5473 119.62 54.7081 -126.1245 179.9814 -0.8512 -0.6737 -179.5897 178.5984 -0.3176 179.0956 2.6689 -0.0696 -176.4963 -1.4633 179.3106 179.2875 0.0614 -178.9864 -0.0349 0.1599 179.1114 -178.3946 -0.1213 0.362 178.6353 -179.3599 1.2952 -0.2482 -179.5931 -179.9176 -60.5773 60.9317 61.1857 -179.474 -57.9651 -60.0736 59.2667 -179.2243 0.4081 -177.4407 176.8519 -0.997 -0.1925 179.2182 -179.1526 0.2581 -0.0238 178.1981 -178.3045 -0.0826 0.2152 -179.2802 179.5639 0.0684 -0.3644 -178.5863 177.4912 -0.7306 0.0055 179.5014 -179.4061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2701999999998 AuxInfo=1/0/N:24,25,26,13,14,22,23,20,21,18,19,16,17,15,12,5,7,3,10,11,8,9,6,4,2,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(19,20)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,25.4,26.4/rA:60N4N4CCCCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s1s3;s4;s4;s6s8;s6s9;s1;s1;s1;s2s12;s8;s9;s10;s11;s16;s17;s18s20;s19s21;s2;s2;s2;s3;s4;s5;s5;s6;s7;s7;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3466721 0.1109281 0.0991730 -10.21690 -10.21300 -10.20671 -10.19362 -10.19271 -10.13324 -10.10049 -10.09576 -10.08179 -10.07400 -10.07079 -10.06436 -10.06276 -10.06047 -10.05818 -10.05677 -10.05536 -10.04987 -10.04570 -10.04287 -10.04233 -1.22612 -1.20752 -1.02313 -0.99945 -0.96224 -0.95923 -0.95651 -0.94671 -0.93672 -0.93032 -0.91010 -0.88846 -0.86602 -0.84173 -0.83774 -0.82692 -0.82269 -0.80726 -0.77960 -0.76515 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1.05569 1.06437 1.07828 1.09847 1.11739 1.12379 1.13760 1.15006 1.15483 1.18806 1.21535 1.22906 1.29212 1.30833 1.33966 1.35881 1.41386 1.53523 22.14510 22.19407 22.25010 22.26603 22.29728 22.29971 22.30148 22.32965 22.34182 22.35413 22.37382 22.42149 22.43238 22.44102 22.45164 22.48939 22.52527 22.55364 22.55886 22.56668 22.57555 22.59015 22.66506 22.68118 31.17600 31.21886 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 -31.4239 -3.7004 -1.6003 31.6815 43.0938 -123.6748 -122.3157 3.3628 -13.3450 1.7438 110.7260 -56.0426 -54.6834 3.3628 -13.3450 1.7438 -894.8785 42.0784 3.7350 9.3999 -61.4584 68.6455 -17.8267 -6.3001 3.4483 -25.9817 -4028.2521 -2485.0414 -1261.8048 -294.7993 -614.6541 134.6102 5.7437 -25.0834 -12.3402 -1861.9610 -1622.9826 -631.5407 -56.5704 16.3106 -3.0734 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2701999999998 AuxInfo=1/0/N:24,25,26,13,14,22,23,20,21,18,19,16,17,15,12,5,7,3,10,11,8,9,6,4,2,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(19,20)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,25.4,26.4/rA:60N4N4CCCCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s1s3;s4;s4;s6s8;s6s9;s1;s1;s1;s2s12;s8;s9;s10;s11;s16;s17;s18s20;s19s21;s2;s2;s2;s3;s4;s5;s5;s6;s7;s7;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3480400 0.1120592 0.0980366 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 314 315 315 315 315 MxSgAt= 60 MxSgA2= 60. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T 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= 25200 NPrTT= 125898 LenC2= 21605 LenP2D= 65723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.45D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 311 313 313 313 313 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1041.95420535608 -1041.75491635112 0.199289004959 -1042.19677832583 -0.441861974706 -1042.36999119026 -0.173212864427 -1042.36978772529 0.000203464965 -1042.37197633593 -0.002188610641 -1042.37741235746 -0.005436021530 -1042.37757052814 -0.000158170675 -1042.37758662995 -0.000016101816 -1042.37759322712 -0.000006597172 -1042.37768402454 -0.000090797413 -1042.37772075058 -0.000036726040 -1042.37771940326 0.000001347320 -1042.37772099322 -0.000001589961 -1042.37772102758 -0.000000034359 -1042.37772102803 -0.000000000450 -1042.37772102814 -0.000000000116 -1042.37772102823 -0.000000000083 -1042.37772103 18 1.038315309125e+03 -7.235316404280e+03 2.724268482408e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345358 IEndB= 345358 NGot= 939524096 MDV= 939303291 LenX= 939303291 LenY= 939195266 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23631331e+01 -1.45584241e+00 -6.29588385e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018627843 -0.021734115 -0.019910883 -0.031568424 0.014606926 -0.005795259 0.005775396 0.004971433 -0.008846226 0.010843984 0.006868738 -0.007451377 0.038710008 0.010869863 0.010703702 0.016124950 -0.003501431 0.023653553 0.026087868 0.003845669 0.013832342 -0.001749734 -0.014148250 -0.004942585 -0.009015758 0.007598392 -0.008829788 0.000037955 -0.016350413 0.001560392 -0.009246776 0.010791471 0.000974430 0.017556086 -0.003614611 -0.005313654 0.000104645 -0.000375619 -0.004150372 -0.062843744 -0.007197124 -0.026326200 0.002914261 -0.001136338 0.007701762 -0.005422676 -0.000657950 0.005672017 -0.004352635 -0.001213002 0.006378097 0.001428832 0.000799476 -0.007298814 0.002205710 -0.000130398 -0.006448328 0.000204855 0.015016413 0.000897943 0.011134208 -0.008499219 0.003039953 -0.000524914 0.014517541 0.002052881 0.009889360 -0.008820843 0.004598888 -0.003812073 -0.001980727 0.003527438 -0.001031660 0.001326612 0.004687090 0.006705281 -0.002081065 -0.003432559 -0.001174824 -0.004232556 0.002766392 -0.003608549 -0.001311072 0.005773234 -0.009346115 -0.003899944 -0.001611346 -0.002749716 -0.001806945 -0.005671328 -0.000642230 -0.000753556 -0.005531582 0.003088830 0.006163598 -0.001138201 -0.004075517 -0.001357086 0.005800118 -0.000747709 0.005369788 0.000335461 -0.001541929 -0.002062164 -0.003131514 0.001143198 -0.002141675 0.003338321 -0.003573304 -0.002218580 -0.002336264 0.002277358 -0.000962076 0.001316051 0.010916182 -0.002432809 0.001291214 0.010993530 0.009398229 0.006353363 -0.013041043 -0.002022352 -0.001331792 0.000913892 -0.004970945 -0.000240576 0.005157777 0.001809091 0.003017248 -0.001606833 -0.000836366 0.007962021 -0.002543802 -0.000152793 0.007263240 0.003650710 0.000237624 -0.006342207 0.002878452 0.001246104 -0.006567558 0.000139400 0.005083138 0.002907160 0.003270124 -0.002824218 0.003573325 0.001680682 0.005371026 -0.001280987 0.005005442 -0.002582860 -0.000560577 0.002505908 0.004096260 0.002056591 -0.002376586 0.002467487 0.000991395 0.000694275 0.002239328 -0.002917922 -0.001724705 -0.004925757 -0.000648372 -0.003634037 -0.000118515 -0.000465259 -0.000284986 0.000071717 -0.004269077 -0.001352954 -0.004282868 0.003018980 -0.002965730 0.000832954 0.000917208 0.001147647 0.001737366 0.004828797 0.062843744 0.009162107 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1042.43790457122 -1042.43787096407 0.000033607153 -1042.43788062139 -0.000009657317 -1042.43818117464 -0.000300553258 -1042.43820824936 -0.000027074716 -1042.43820198655 0.000006262809 -1042.43820914880 -0.000007162252 -1042.43820936920 -0.000000220393 -1042.43820937024 -0.000000001045 -1042.43820937068 -0.000000000439 -1042.43820937074 -0.000000000060 -1042.43820937 11 1.036854818941e+03 -7.170743251959e+03 2.693078313169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345358 IEndB= 345358 NGot= 939524096 MDV= 939303291 LenX= 939303291 LenY= 939195266 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V -14.411008 -14.393083 -10.249351 -10.245438 -10.213620 -10.213064 -10.209668 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1.644697 1.743080 1.715941 1.424941 1.657761 1.508023 1.525888 1.531093 1.532793 1.405680 1.402718 1.144872 1.155829 1.284638 1.149853 1.107259 1.205051 1.199133 1.040397 1.356236 1.227873 1.395350 1.399995 1.581451 1.345726 1.388897 1.641971 1.380758 1.344708 1.362174 1.406350 1.569806 1.518952 1.434410 1.356914 1.478195 1.588994 1.211076 1.430295 1.258632 1.520358 1.362324 1.295914 1.325350 1.375536 1.416960 1.426615 1.417801 1.391329 1.337603 1.420042 1.391821 1.356646 1.581735 1.552209 1.655202 1.802402 1.348429 1.395815 1.468197 1.837546 1.469118 1.460671 1.317093 1.637693 1.471284 1.261710 1.240446 1.521876 1.335968 1.248355 1.343496 0.868956 1.414111 1.554234 1.511015 1.403081 1.513129 1.521755 1.886184 1.430223 1.668536 1.699220 1.717812 1.696735 1.522002 1.970135 1.748330 1.640991 1.478720 1.517710 1.965496 1.773084 1.900787 2.042750 1.900999 1.543562 1.866162 1.927508 2.047350 2.015056 1.898554 1.878790 2.007546 1.747327 1.979587 2.011345 1.872784 2.257906 1.844296 2.153464 1.910240 1.994714 2.023359 1.816962 2.113373 1.897022 2.009769 2.111766 2.210779 2.199184 2.063564 2.257347 2.178215 2.615319 2.687890 2.663003 2.213651 3.124704 1.806106 1.984964 2.090328 2.261025 2.160082 2.200502 2.399494 2.720477 2.529766 2.683846 2.429284 2.529487 2.681228 2.984468 3.036848 2.916704 2.725336 2.797790 2.659878 2.749015 2.742064 2.724230 2.739042 2.853410 2.890822 2.766342 2.777703 2.832895 2.818483 2.818316 2.856061 2.787964 2.841921 2.945875 2.729969 2.728771 2.767082 2.618218 2.979947 2.664106 2.786048 2.902166 2.800715 2.780534 2.760290 2.806344 2.915872 2.681784 2.765469 2.650612 2.635563 2.617292 2.702770 2.717778 2.846388 2.905732 2.693304 2.709993 2.897070 2.845550 2.882200 2.998563 3.002897 2.893631 2.941591 2.849196 2.965631 3.524980 3.883553 2.962786 2.948131 4.079801 3.444307 57.406877 57.392098 57.385717 57.405183 57.404342 57.397594 57.398915 57.403598 57.404545 57.388642 57.410253 57.407156 57.404383 57.406415 57.404593 57.385300 57.397153 57.393597 57.398886 57.403117 57.398972 57.386413 57.401595 57.392037 80.068249 80.066543 1.036854818941D+03 PT20830.100S 2017-04-28T12:57:51.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.15945 0.83075 0.82893 0.78243 0.98081 1.00086 1.01598 0.15320 0.13308 0.15145 1.15942 0.83084 0.82688 0.77876 0.99026 1.00244 1.00940 0.16950 0.16628 0.18452 1.17433 0.81394 0.72007 0.60600 0.82879 0.91516 0.87546 0.00837 0.11666 -0.00390 1.17425 0.81382 0.71225 0.75730 0.86858 0.88292 0.89846 0.14174 0.14144 0.26832 1.17427 0.81402 0.72270 0.64102 0.88979 0.91695 0.86540 0.08938 0.27619 0.11520 1.17424 0.81384 0.71165 0.75216 0.86120 0.86998 0.92341 0.13363 0.14100 0.24459 1.17429 0.81397 0.73377 0.68642 0.88135 0.92288 0.84994 0.10677 0.23542 0.16774 1.17432 0.81376 0.74929 0.38103 0.81142 0.89924 0.90362 0.15890 -0.10111 -0.17129 1.17431 0.81374 0.74930 0.36809 0.85770 0.83631 0.92112 -0.05082 0.11064 -0.19218 1.17434 0.81375 0.75219 0.37453 0.79902 0.91636 0.89295 0.13072 -0.10417 -0.14995 1.17433 0.81376 0.75166 0.36043 0.89287 0.82636 0.89163 -0.06765 0.10464 -0.16363 1.17430 0.81401 0.73336 0.66172 0.75974 0.96217 0.92348 0.04538 0.21903 0.09447 1.17428 0.81414 0.73867 0.72784 0.99818 0.70150 0.98052 0.23858 0.03715 0.18808 1.17429 0.81402 0.73869 0.72804 0.97441 0.98907 0.70767 0.20043 0.26200 0.06774 1.17424 0.81407 0.73158 0.65047 0.77619 0.95913 0.93533 0.02199 0.22943 0.09422 1.17432 0.81398 0.75085 0.54707 0.79726 0.92869 0.92105 0.27086 0.07940 0.21255 1.17432 0.81398 0.75123 0.55860 0.88944 0.82487 0.93208 0.15472 0.19257 0.20336 1.17433 0.81397 0.75239 0.55640 0.78885 0.92559 0.93010 0.22730 0.06991 0.23470 1.17432 0.81398 0.75183 0.56288 0.88222 0.82450 0.93937 0.12797 0.18655 0.22224 1.17438 0.81412 0.75585 0.53032 0.77703 0.94013 0.90412 0.19064 0.09471 0.05667 1.17438 0.81411 0.75640 0.53105 0.87829 0.82044 0.92213 0.07599 0.19348 0.06816 1.17439 0.81411 0.75680 0.53385 0.77217 0.95041 0.89675 0.20078 0.12501 0.01083 1.17439 0.81410 0.75743 0.53366 0.90071 0.81378 0.90374 0.16980 0.17697 -0.01739 1.17428 0.81418 0.73992 0.72116 1.00177 0.69470 0.98288 0.22873 0.02609 0.17893 1.17428 0.81419 0.74016 0.71865 0.88774 0.93475 0.85650 0.14736 0.16985 0.11060 1.17431 0.81415 0.74276 0.71469 0.95105 0.99230 0.72766 0.18092 0.19028 0.04617 0.52172 0.18870 0.51918 0.21392 0.52963 0.21767 0.52091 0.21821 0.51747 0.19615 0.51285 0.15988 0.51985 0.21110 0.51489 0.18286 0.51451 0.18599 0.51201 0.21009 0.51148 0.22128 0.50679 0.18938 0.50995 0.18576 0.50822 0.16670 0.51679 0.20817 0.51414 0.17607 0.51460 0.17961 0.52097 0.21773 0.52041 0.21876 0.51871 0.20875 0.51911 0.21405 0.51737 0.22923 0.51693 0.22930 0.51676 0.22569 0.51677 0.22732 0.50906 0.20887 0.50592 0.20166 0.51229 0.21733 0.50907 0.21080 0.50572 0.20278 0.51256 0.22025 0.50829 0.21490 0.50608 0.20672 0.50824 0.21514 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.036938 -0.118299 -0.054886 -0.659097 -0.504927 -0.625686 -0.572549 0.380811 0.411778 0.400264 0.415600 -0.387665 -0.598944 -0.656348 -0.386650 -0.496046 -0.495169 -0.473550 -0.485859 -0.237979 -0.234433 -0.235096 -0.227195 -0.562651 -0.554073 -0.534300 0.289577 0.266904 0.252694 0.260876 0.286381 0.327269 0.269049 0.302252 0.299492 0.277906 0.267241 0.303829 0.304293 0.325080 0.275042 0.309783 0.305781 0.261299 0.260829 0.272543 0.266837 0.253396 0.253770 0.257543 0.255904 0.282062 0.292423 0.270379 0.280129 0.291500 0.267191 0.276813 0.287196 0.276622 2.00000 -10.21306 -10.20967 -10.20230 -10.19624 -10.19501 -10.13568 -10.10672 -10.09842 -10.08812 -10.08269 -10.07910 -10.07534 -10.06941 -10.06834 -10.06822 -10.06679 -10.06531 -10.05561 -10.05140 -10.04829 -10.04762 -1.20664 -1.18694 -1.00662 -0.99533 -0.95026 -0.94956 -0.94574 -0.93675 -0.93198 -0.91368 -0.90041 -0.88150 -0.85858 -0.83930 -0.83464 -0.82792 -0.81694 -0.80189 -0.76324 -0.75444 -0.74925 -0.74527 -0.73943 -0.72643 -0.71458 -0.71260 -0.70774 -0.69585 -0.69441 -0.69079 -0.66991 -0.64927 -0.64754 -0.64423 -0.63917 -0.63268 -0.62962 -0.62837 -0.62663 -0.62580 -0.62149 -0.61918 -0.61562 -0.61288 -0.61130 -0.60874 -0.59248 -0.58323 -0.57202 -0.55706 -0.55639 -0.54852 -0.54096 -0.53698 -0.52562 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0.24945 0.25295 0.26084 0.26706 0.27029 0.27961 0.29097 0.29991 0.30105 0.30379 0.32114 0.32739 0.32968 0.33645 0.34676 0.35814 0.36687 0.36843 0.37692 0.38859 0.39641 0.39720 0.40750 0.41498 0.42650 0.44296 0.45399 0.46300 0.47529 0.48508 0.48774 0.50287 0.51328 0.51932 0.53635 0.54570 0.55465 0.57211 0.57636 0.58422 0.59275 0.60586 0.61707 0.64022 0.65247 0.66144 0.67149 0.68172 0.68827 0.69051 0.70330 0.71103 0.72254 0.74950 0.76486 0.76731 0.77057 0.77374 0.78293 0.78349 0.78712 0.79400 0.80319 0.81921 0.82872 0.83159 0.84004 0.85098 0.86360 0.87346 0.87698 0.88137 0.88996 0.89396 0.90011 0.91021 0.92239 0.94282 0.95916 0.96504 0.97722 0.98589 0.99662 0.99786 1.01785 1.03444 1.03982 1.05134 1.05934 1.07168 1.08082 1.11426 1.12501 1.14360 1.15560 1.16380 1.17606 1.19326 1.25952 1.28016 1.33270 1.34519 1.38279 1.50040 22.13907 22.19377 22.24641 22.25830 22.29519 22.30179 22.30355 22.32279 22.33170 22.34475 22.37080 22.40899 22.42211 22.43267 22.44398 22.47209 22.50865 22.53698 22.54150 22.55547 22.55651 22.58245 22.64133 22.66027 31.16741 31.21028 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 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0.82272 0.86721 -0.12144 0.06651 -0.07384 1.17433 0.81407 0.73030 0.66863 0.79809 0.91824 0.90869 0.08583 0.18141 0.07985 1.17429 0.81419 0.73768 0.71998 0.99088 0.75536 0.92815 0.21723 0.06631 0.15722 1.17430 0.81415 0.73939 0.72238 0.98103 0.98372 0.70460 0.18965 0.20098 0.03784 1.17434 0.81409 0.73021 0.67204 0.78951 0.91730 0.91697 0.06015 0.19378 0.08341 1.17437 0.81403 0.74876 0.56186 0.79920 0.92082 0.90022 0.28756 0.10855 0.18255 1.17437 0.81402 0.75057 0.57655 0.90696 0.82802 0.88436 0.12643 0.20714 0.20853 1.17438 0.81401 0.75175 0.58109 0.79104 0.91788 0.90677 0.22907 0.08620 0.20913 1.17437 0.81401 0.75123 0.58314 0.90041 0.82912 0.88955 0.10029 0.19834 0.22488 1.17442 0.81415 0.75494 0.54241 0.78375 0.91659 0.90079 0.21022 0.03134 0.11407 1.17442 0.81414 0.75680 0.54188 0.90007 0.82751 0.87314 0.04406 0.19212 0.10190 1.17443 0.81414 0.75659 0.54586 0.77312 0.95065 0.87524 0.18796 0.14430 0.00592 1.17443 0.81413 0.75775 0.54518 0.93178 0.80818 0.85827 0.15170 0.13160 0.04731 1.17430 0.81422 0.73873 0.72136 0.99451 0.76109 0.91583 0.21771 0.06532 0.14915 1.17430 0.81422 0.73874 0.72024 0.81971 0.90785 0.94408 0.10670 0.16108 0.16487 1.17432 0.81417 0.74036 0.71768 0.98090 0.97995 0.70279 0.19993 0.19181 0.03349 0.51389 0.23603 0.51609 0.22704 0.51804 0.27922 0.51351 0.22994 0.51368 0.20175 0.51007 0.19823 0.51502 0.21740 0.51061 0.20045 0.51067 0.20789 0.50984 0.23266 0.50623 0.22547 0.50413 0.20259 0.50708 0.22648 0.50535 0.19493 0.50681 0.22774 0.51029 0.20426 0.51006 0.18039 0.51594 0.22831 0.51524 0.23429 0.51342 0.22047 0.51389 0.22617 0.51370 0.23736 0.51287 0.23630 0.51274 0.23322 0.51265 0.23370 0.50519 0.21377 0.50318 0.20641 0.50834 0.22473 0.50550 0.21670 0.50305 0.20525 0.50851 0.22565 0.50546 0.21939 0.50364 0.20927 0.50526 0.21764 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.117305 -0.129953 -0.120803 -0.637565 -0.454233 -0.576614 -0.431746 0.384888 0.403890 0.381694 0.397553 -0.359440 -0.561265 -0.548043 -0.351800 -0.497934 -0.476960 -0.461313 -0.465347 -0.242682 -0.226048 -0.228222 -0.220323 -0.552222 -0.551792 -0.535382 0.250077 0.256874 0.202746 0.256546 0.284576 0.291707 0.267581 0.288941 0.281441 0.257495 0.268293 0.293280 0.266438 0.299724 0.265448 0.285449 0.309552 0.255752 0.250467 0.266107 0.259942 0.248945 0.250832 0.254035 0.253660 0.281035 0.290404 0.266932 0.277804 0.291702 0.265837 0.275147 0.287097 0.277100 2.00000 -1.19126323e+01 -1.20914170e+00 -9.01803348e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -30.2789 -3.0733 -2.2922 30.5207 39.3681 -115.4948 -125.5775 -7.7214 -8.4963 5.2721 106.6029 -48.2601 -58.3428 -7.7214 -8.4963 5.2721 -754.7230 36.9838 -6.3521 -28.0261 23.4063 28.6234 -25.5685 -3.4112 4.7375 -47.1269 -4337.5153 -2456.7110 -1296.6262 -481.7236 -478.9492 398.0210 -193.2203 -64.7281 -195.9874 -1818.9358 -1701.7050 -615.4123 -85.4768 39.0186 93.4687 0 -1042.4382094 9.683E-9 1.047E-5 79.2566149,-35.8801855,-43.3764293,-5.7406705,-6.3168202,3.9197124 C01 [X(C24H34N2)] -10.6798541 -0.9927994 -0.840192 @ 0.000043704 0.000018485 -0.000003363 -0.000004797 -0.000007074 -0.000000239 0.000016665 -0.000012138 0.000010625 -0.000060830 0.000008736 -0.000021813 0.000024185 0.000022650 0.000007487 -0.000000138 -0.000013075 -0.000004531 -0.000006492 0.000009010 -0.000002853 -0.000011234 -0.000006300 0.000001208 0.000020703 -0.000022435 -0.000006887 -0.000007476 0.000005379 -0.000005064 0.000002350 0.000009751 -0.000001381 -0.000004383 -0.000002966 0.000000823 -0.000005811 -0.000000361 -0.000004280 -0.000044680 -0.000019164 -0.000011876 0.000001741 -0.000006595 0.000002672 0.000002174 -0.000010253 0.000002722 -0.000007979 -0.000001967 -0.000009434 -0.000001000 -0.000001757 0.000001660 -0.000003411 0.000000271 -0.000004683 0.000005250 -0.000001468 0.000003904 0.000003309 -0.000003279 -0.000004687 0.000004896 -0.000003421 0.000003530 0.000002738 0.000000437 -0.000001136 -0.000002668 -0.000009736 0.000019350 -0.000013334 0.000002198 -0.000013832 0.000016553 -0.000011146 0.000002777 0.000010827 0.000000839 0.000007573 -0.000001350 -0.000000124 0.000008787 -0.000009251 0.000008255 -0.000002681 -0.000001338 -0.000000836 -0.000012778 0.000000102 -0.000002026 -0.000008016 0.000005777 0.000008389 -0.000011105 -0.000018372 -0.000002978 0.000007140 0.000006295 0.000003504 0.000001966 0.000019098 -0.000003509 -0.000002836 -0.000012149 -0.000001691 0.000000818 -0.000003140 0.000001851 0.000001540 -0.000002173 0.000000780 0.000000173 0.000025808 0.000006618 0.000003701 0.000007365 0.000016197 0.000013272 -0.000001586 0.000004419 -0.000000501 0.000013345 -0.000000002 0.000025545 0.000000678 0.000005424 -0.000007801 -0.000002944 0.000000150 0.000001611 0.000001967 -0.000002592 0.000001298 0.000000850 0.000001348 -0.000000061 0.000000021 0.000001439 -0.000003953 -0.000000116 -0.000003355 0.000002911 -0.000001261 -0.000002133 -0.000000760 0.000000912 -0.000000173 0.000002171 0.000000644 -0.000000454 -0.000004436 0.000006776 -0.000008265 0.000000185 -0.000007964 -0.000003398 0.000003531 0.000010797 0.000004665 -0.000004689 -0.000000612 0.000002129 0.000006059 -0.000002944 -0.000000773 0.000011335 -0.000011931 0.000019650 0.000009313 -0.000002698 -0.000005474 -0.000005677 -0.000002283 0.000004078 -0.000002013 0.000000814 0.000004266 -0.000002317 316.2701999999998 AuxInfo=1/0/N:24,25,26,13,14,22,23,20,21,18,19,16,17,15,12,5,7,3,10,11,8,9,6,4,2,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(19,20)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,25.4,26.4/rA:60N4N4CCCCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s1s3;s4;s4;s6s8;s6s9;s1;s1;s1;s2s12;s8;s9;s10;s11;s16;s17;s18s20;s19s21;s2;s2;s2;s3;s4;s5;s5;s6;s7;s7;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000024879 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C24H34N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2701999999998 2 1 AuxInfo=1/0/N:24,25,26,13,14,22,23,20,21,18,19,16,17,15,12,5,7,3,10,11,8,9,6,4,2,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(19,20)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,25.4,26.4/rA:60N4N4CCCCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s1s3;s4;s4;s6s8;s6s9;s1;s1;s1;s2s12;s8;s9;s10;s11;s16;s17;s18s20;s19s21;s2;s2;s2;s3;s4;s5;s5;s6;s7;s7;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7359.inp" -scrdir="/scratch/" chk=000024879-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 000024879 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000260 0.000073 0.081174 0.017609 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.573358e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2398.3719424006 328 760 328 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T C24H34N2(2+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2701999999998 AuxInfo=1/0/N:24,25,26,13,14,22,23,20,21,18,19,16,17,15,12,5,7,3,10,11,8,9,6,4,2,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(19,20)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,25.4,26.4/rA:60N4N4CCCCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s1s3;s4;s4;s6s8;s6s9;s1;s1;s1;s2s12;s8;s9;s10;s11;s16;s17;s18s20;s19s21;s2;s2;s2;s3;s4;s5;s5;s6;s7;s7;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3480400 0.1120592 0.0980366 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= 25200 NPrTT= 125898 LenC2= 21605 LenP2D= 65723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.45D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 311 311 311 312 312 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1042.03221595429 -1041.77560796274 0.256607991555 -1042.24875448548 -0.473146522738 -1042.43032122554 -0.181566740061 -1042.42836080490 0.001960420635 -1042.43265885889 -0.004298053987 -1042.43781224836 -0.005153389470 -1042.43800219072 -0.000189942354 -1042.43802443700 -0.000022246285 -1042.43803151832 -0.000007081322 -1042.43809102606 -0.000059507734 -1042.43812442258 -0.000033396523 -1042.43812273132 0.000001691261 -1042.43812472668 -0.000001995359 -1042.43812477091 -0.000000044235 -1042.43812477148 -0.000000000566 -1042.43812477188 -0.000000000401 -1042.43812477190 -0.000000000026 -1042.43812477190 0.000000000006 -1042.43812477 19 1.036855198450e+03 -7.170743430902e+03 2.693078165279e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345910 IEndB= 345910 NGot= 939524096 MDV= 939302739 LenX= 939302739 LenY= 939194714 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523164 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 3.73D+02 6.64D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 6.89D+01 1.50D+00. 180 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 2.52D-01 4.18D-02. 180 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 3.85D-05 4.72D-04. 105 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 8.98D-09 1.12D-05. 22 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 1.20D-12 7.65D-08. 3 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 1.69D-15 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 853 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.049 -27.014 246.507 -7.148 -10.824 226.158 453.016 -54.101 424.258 -36.992 -35.615 469.240 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12161.400S 2017-04-28T13:49:00.000+02:00 -14.41099 -14.39307 -10.24933 -10.24542 -10.21362 -10.21305 -10.20966 -10.20229 -10.19625 -10.19500 -10.13568 -10.10671 -10.09844 -10.08812 -10.08270 -10.07910 -10.07536 -10.06943 -10.06834 -10.06821 -10.06680 -10.06532 -10.05562 -10.05141 -10.04830 -10.04762 -1.20663 -1.18693 -1.00661 -0.99533 -0.95026 -0.94955 -0.94574 -0.93674 -0.93198 -0.91367 -0.90041 -0.88150 -0.85858 -0.83930 -0.83465 -0.82792 -0.81694 -0.80189 -0.76322 -0.75443 -0.74925 -0.74527 -0.73943 -0.72642 -0.71458 -0.71260 -0.70774 -0.69585 -0.69441 -0.69079 -0.66991 -0.64927 -0.64754 -0.64423 -0.63917 -0.63268 -0.62962 -0.62837 -0.62663 -0.62580 -0.62149 -0.61918 -0.61561 -0.61287 -0.61130 -0.60874 -0.59248 -0.58324 -0.57202 -0.55707 -0.55639 -0.54852 -0.54096 -0.53699 -0.52563 -0.51550 -0.51084 -0.50555 -0.49137 -0.48035 -0.46795 -0.46558 -0.45752 -0.44277 -0.44069 -0.39090 -0.38696 -0.37245 -0.36405 -0.28304 -0.23297 -0.21279 -0.20984 -0.20840 -0.20431 -0.20089 -0.19935 -0.19644 -0.19197 -0.18678 -0.18272 -0.17964 -0.17636 -0.17075 -0.16308 -0.15606 -0.14203 -0.13355 -0.12622 -0.12427 -0.12292 -0.11844 -0.11268 -0.10739 -0.10409 -0.09289 -0.08680 -0.07985 -0.07569 -0.07241 -0.07140 -0.06839 -0.06587 -0.05579 -0.05132 -0.04800 -0.04395 -0.03973 -0.03848 -0.03158 -0.02905 -0.02679 -0.02314 -0.02157 -0.01412 -0.01049 -0.00376 0.00280 0.00469 0.00972 0.01510 0.01784 0.02163 0.02535 0.02680 0.03054 0.03529 0.03835 0.04193 0.04549 0.04666 0.04940 0.05568 0.05917 0.06577 0.06966 0.07374 0.07585 0.08023 0.08642 0.08828 0.09715 0.09922 0.10548 0.11086 0.11661 0.12046 0.12855 0.12917 0.13128 0.13689 0.14090 0.14976 0.15142 0.15449 0.15932 0.16604 0.17255 0.17557 0.18520 0.19150 0.19497 0.19821 0.20310 0.20793 0.21144 0.21624 0.21971 0.22786 0.23428 0.23561 0.24337 0.24947 0.25293 0.26089 0.26704 0.27031 0.27963 0.29098 0.29992 0.30107 0.30381 0.32112 0.32737 0.32966 0.33645 0.34677 0.35815 0.36685 0.36839 0.37694 0.38870 0.39643 0.39720 0.40755 0.41495 0.42648 0.44295 0.45398 0.46299 0.47527 0.48509 0.48775 0.50289 0.51326 0.51935 0.53633 0.54573 0.55463 0.57207 0.57635 0.58424 0.59274 0.60590 0.61706 0.64024 0.65247 0.66147 0.67152 0.68172 0.68828 0.69052 0.70329 0.71105 0.72254 0.74950 0.76487 0.76732 0.77057 0.77373 0.78292 0.78349 0.78713 0.79402 0.80319 0.81921 0.82872 0.83159 0.84003 0.85098 0.86360 0.87344 0.87698 0.88137 0.88996 0.89397 0.90012 0.91021 0.92241 0.94281 0.95916 0.96504 0.97721 0.98589 0.99660 0.99785 1.01785 1.03443 1.03982 1.05136 1.05933 1.07167 1.08082 1.11427 1.12506 1.14358 1.15561 1.16381 1.17607 1.19324 1.25952 1.28016 1.33271 1.34520 1.38282 1.50034 22.13907 22.19378 22.24642 22.25830 22.29521 22.30179 22.30356 22.32280 22.33170 22.34477 22.37080 22.40899 22.42210 22.43266 22.44397 22.47209 22.50864 22.53698 22.54150 22.55547 22.55651 22.58244 22.64132 22.66027 31.16742 31.21029 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.117121 -0.129990 -0.121048 -0.637438 -0.454082 -0.577025 -0.431961 0.385017 0.403614 0.381667 0.397597 -0.359531 -0.561224 -0.548072 -0.351416 -0.497902 -0.476856 -0.461303 -0.465271 -0.242619 -0.225959 -0.228241 -0.220321 -0.552155 -0.551909 -0.535260 0.250128 0.256879 0.202790 0.256526 0.284611 0.291726 0.267665 0.288924 0.281421 0.257463 0.268247 0.293279 0.266452 0.299733 0.265459 0.285366 0.309508 0.255763 0.250433 0.266100 0.259953 0.248946 0.250797 0.254053 0.253672 0.280992 0.290401 0.266870 0.277819 0.291741 0.265843 0.275127 0.287045 0.277078 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N N C C C C C C C C C C C C C C C C C C C C C C C C -0.117121 -0.129990 0.129080 -0.380559 0.005233 -0.292415 0.127429 0.385017 0.403614 0.381667 0.397597 0.210814 0.257766 0.283572 0.243458 -0.242139 -0.226424 -0.195203 -0.205318 0.006328 0.024838 0.025811 0.033351 0.286108 0.283494 0.303990 2.00000 -1.05675706e+01 -2.00341224e+00 -2.32063403e-01 2.99048656e+02 -2.70144371e+01 2.46507040e+02 -7.14845341e+00 -1.08240405e+01 2.26157745e+02 -6.3105 -3.8059 0.0005 0.0008 0.0010 4.6760 14.2287 19.6156 27.7905 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6173 19.1309 27.6941 56.6156 63.0119 73.3165 81.6659 124.5990 135.2760 146.6580 160.1352 175.4983 186.6692 192.4231 207.7473 235.0072 255.0657 266.6369 274.1272 289.6409 296.9022 308.0529 338.2352 343.2622 348.3795 365.0507 370.3499 398.0235 423.2194 429.8326 433.1925 444.9054 448.8371 476.7412 481.4444 496.4659 509.1755 532.4320 568.8723 575.0521 606.3039 619.6302 641.6402 706.9132 722.8682 733.3034 752.4411 761.8277 773.4142 775.3323 785.8971 791.6140 815.4195 820.6400 842.6830 857.3897 872.5126 880.5375 886.3908 896.1378 907.1894 908.4520 919.9126 931.5752 940.1925 954.8451 957.8199 961.4965 968.7495 999.2680 1003.7648 1022.5274 1025.3303 1036.2842 1041.5470 1043.6633 1053.9766 1069.2276 1091.3778 1098.4674 1110.5394 1118.4744 1120.4472 1139.5592 1140.6395 1168.3352 1171.8922 1177.8129 1179.1445 1181.0624 1190.3736 1197.6770 1204.5168 1211.2985 1213.5842 1214.7663 1225.1846 1226.0958 1245.0885 1252.7755 1272.2800 1284.2870 1298.4602 1312.4008 1321.8005 1330.0965 1334.5616 1337.6261 1353.7998 1365.1406 1391.9886 1394.4669 1398.9887 1418.9912 1424.4043 1427.2352 1441.8393 1445.6197 1446.9105 1450.1580 1452.7237 1454.6447 1455.3678 1459.3967 1461.5499 1464.0127 1465.5258 1469.4066 1473.0302 1478.9979 1481.6351 1487.3170 1488.9621 1490.0294 1497.2370 1500.4943 1592.2626 1600.5311 1609.3774 1618.2177 2985.8737 2995.0415 3002.8285 3026.3947 3026.9270 3027.2512 3028.4961 3029.0844 3031.0747 3032.9245 3038.7206 3058.9057 3068.4038 3081.0561 3096.6616 3113.8285 3117.7753 3129.3055 3136.8821 3139.0649 3142.3331 3143.8302 3145.6229 3146.1789 3146.7928 3148.9314 3151.0894 3151.3112 3152.1710 3154.2322 3155.9123 3167.0112 3169.6271 3175.1245 4.1958 2.7633 4.3509 3.7592 4.4029 2.3622 2.4438 2.7974 3.1933 3.4513 2.7327 2.8957 1.6233 2.1710 1.5391 2.2074 1.2238 1.0862 1.3753 1.6991 2.4823 2.6167 2.7839 2.1474 4.1382 3.0360 3.4967 2.5942 3.3370 2.6778 2.2711 2.8751 3.0989 2.8128 3.3774 3.9544 3.2500 3.0804 3.6006 3.6141 4.5537 4.7336 6.6209 4.8932 4.9239 4.0482 4.1725 2.0818 2.0072 1.5589 1.4149 2.3326 3.4350 2.6690 3.1270 2.8699 2.9306 3.1058 1.3531 1.7318 3.2150 2.5755 2.8549 2.5264 2.6590 2.2660 1.4491 1.8619 2.2958 1.3279 1.3366 2.2925 2.2583 1.9269 1.1955 1.5055 2.3593 2.2821 1.3027 1.8532 1.5165 1.7432 1.6294 1.2041 1.4311 2.1361 2.2245 1.0996 1.4563 1.0853 1.3109 1.4261 1.6270 1.6017 1.6626 1.9109 1.7069 1.6545 1.9089 1.6585 1.3338 1.6981 1.3991 1.3821 1.3028 1.4067 1.1724 1.4070 1.2948 1.2176 6.3142 6.5160 1.2184 1.1381 1.1449 1.1696 1.1299 1.2151 1.8391 1.1186 2.3166 1.0470 1.0675 1.1007 1.0489 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1.4427 1.6614 1.5096 1.4655 1.7435 1.5336 1.2721 1.6502 1.3898 1.4026 1.3411 1.4662 1.2302 1.4832 1.3982 1.3370 7.2084 7.4654 1.4049 1.3502 1.3686 1.4038 1.3840 1.4961 2.2685 1.3860 2.8805 1.3053 1.3322 1.3812 1.3201 2.8996 1.3875 1.3629 1.3745 1.5159 2.6156 1.3902 1.3913 1.3767 1.3953 1.4103 9.2914 10.4984 10.4978 10.8756 5.5863 5.7204 5.6250 5.5958 5.5843 5.6074 5.6315 5.8438 5.6042 5.6505 5.7490 6.0721 6.0383 6.1966 6.2526 6.2240 6.3450 6.2862 6.3135 6.3275 6.4313 6.4400 6.4460 6.4499 6.4514 6.3863 6.4742 6.4592 6.4747 6.4809 6.4141 6.5297 6.5108 6.5346 1.5247 0.1564 2.3918 3.2876 0.4888 0.2080 1.3372 1.2865 0.0320 0.3068 1.4968 0.6051 2.7524 1.5733 2.3285 1.4818 0.0333 0.0299 0.2827 0.0307 0.1942 0.6254 0.4338 0.0444 2.8345 0.5801 0.3360 0.4416 1.6818 0.7173 1.1160 1.5714 1.9872 0.1715 1.9019 0.8410 3.1069 2.7632 30.9139 6.8852 2.5079 12.7818 1.3800 4.1498 3.8816 3.4783 0.1101 8.7026 52.8879 59.9347 10.8620 41.1523 1.4756 5.3932 20.0375 26.7642 10.0007 11.1496 1.8065 6.6049 5.5275 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