Gaussian 09 GINC-KIMIK2024 CBGUSER 000210716 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 419.75409999999965 0 1 AuxInfo=1/0/N:29,25,26,23,24,31,19,20,32,28,21,22,7,8,9,10,13,14,27,15,30,18,16,17,11,12,6,1,4,5,2,3/E:(2,3)(4,5)(7,8)(11,12)(15,16)(17,18)(23,24)(25,26)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,31.1,32.1/rA:57ClO1O1NNCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s4;s4;s2s6;s3s6;s5s9;s5s10;s6;s11;s12s16;s5;s15;s15;s16;s17;s21;s22s23;s19;s20;s18;s18;s25s26;s1s27;s28;s30s31;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32171.inp" -scrdir="/scratch/" chk=000210716.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210716 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 35 16 16 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 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 34.9688527 15.9949146 15.9949146 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 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 3 0 0 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 30 31 31 32 30 11 12 8 9 10 13 14 18 7 11 12 15 8 33 34 35 36 13 37 38 14 39 40 16 17 41 42 43 44 19 20 17 21 22 27 28 25 45 26 46 23 47 24 48 24 49 50 29 51 29 52 30 53 31 54 55 32 32 56 57 1.7363 1.2021 1.2027 1.4991 1.4997 1.4994 1.4944 1.4941 1.4102 1.5393 1.5557 1.5559 1.5172 1.5389 1.1119 1.1112 1.1111 1.1132 1.5415 1.1126 1.1124 1.5426 1.1119 1.1121 1.4967 1.4957 1.1138 1.114 1.1142 1.114 1.4032 1.404 1.4137 1.385 1.3851 1.4174 1.4201 1.3974 1.0932 1.3968 1.094 1.4092 1.091 1.4092 1.0909 1.3947 1.0911 1.0911 1.3977 1.0893 1.3982 1.0893 1.3894 1.0885 1.3909 1.0884 1.0882 1.3931 1.4009 1.0911 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 13 13 14 7 7 7 11 11 12 6 6 6 8 8 33 4 4 4 7 7 35 4 4 4 13 13 37 4 4 4 14 14 39 2 2 6 3 3 6 5 5 5 9 9 41 5 5 5 10 10 43 6 6 19 11 11 17 12 12 16 5 5 27 15 15 25 15 15 26 16 16 23 17 17 24 21 21 24 22 22 23 19 19 29 20 20 29 18 18 30 18 18 31 25 25 26 1 1 27 28 28 32 30 30 31 4 4 4 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 13 13 13 13 13 13 14 14 14 14 14 14 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 9 10 10 14 18 18 11 12 15 12 15 15 8 33 34 33 34 34 7 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 6 16 16 6 17 17 9 41 42 41 42 42 10 43 44 43 44 44 19 20 20 17 21 21 16 22 22 27 28 28 25 45 45 26 46 46 23 47 47 24 48 48 24 49 49 23 50 50 29 51 51 29 52 52 30 53 53 31 54 54 26 55 55 27 32 32 32 56 56 31 57 57 111.1377 111.1497 109.5411 111.1709 119.0806 119.1377 110.6608 109.8214 109.0242 103.9592 111.4069 111.9006 113.3314 109.5071 108.7539 109.2551 110.4372 105.2384 107.7424 113.0074 109.2559 111.0365 109.2487 106.5003 109.2143 108.4104 112.986 109.1866 109.8217 107.1371 109.1474 113.0684 108.3779 109.7777 108.8467 107.5259 126.2632 126.1151 107.6064 126.0624 126.2347 107.6795 109.2719 109.8384 110.9736 109.2597 109.9697 107.4967 109.411 110.9916 109.8438 109.8961 109.1881 107.474 120.6349 120.0949 119.2197 110.3214 128.6484 121.0301 110.2554 128.7078 121.0367 120.5168 120.6533 118.6102 120.2582 120.6135 119.1248 120.2912 120.4266 119.2802 118.0736 120.9004 121.0259 118.0709 120.9068 121.0223 120.8967 119.2355 119.8678 120.892 119.2386 119.8694 120.3252 119.6398 120.0347 120.2923 119.6711 120.0362 118.7277 120.9487 120.318 120.5421 119.9606 119.4914 119.5909 120.2163 120.192 118.1357 118.4682 123.3956 121.2136 119.5418 119.2445 117.507 121.3262 121.1668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 14 14 14 18 18 18 13 13 13 18 18 18 13 13 14 14 11 11 11 12 12 12 15 15 15 7 7 12 12 15 15 7 7 11 11 15 15 7 7 11 11 12 12 6 6 6 33 33 33 34 34 34 4 4 4 37 37 37 38 38 38 4 4 4 39 39 39 40 40 40 2 2 6 6 3 3 6 6 6 6 20 20 6 6 19 19 11 11 21 21 11 11 17 17 12 12 16 16 5 5 28 28 5 5 27 27 15 15 45 45 15 15 46 46 16 16 47 47 17 17 48 48 21 21 49 49 19 19 51 51 20 20 52 52 18 18 53 53 18 18 54 54 1 1 27 27 28 28 56 56 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 31 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 27 27 27 27 28 28 28 28 25 25 25 25 26 26 26 26 23 23 23 23 24 24 24 24 24 24 24 24 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 32 7 35 36 7 35 36 13 37 38 13 37 38 14 39 40 14 39 40 9 41 42 9 41 42 10 43 44 10 43 44 27 28 27 28 8 33 34 8 33 34 8 33 34 2 16 2 16 2 16 3 17 3 17 3 17 19 20 19 20 19 20 4 35 36 4 35 36 4 35 36 5 41 42 5 41 42 5 41 42 5 43 44 5 43 44 5 43 44 17 21 17 21 16 22 16 22 25 45 25 45 26 46 26 46 12 22 12 22 23 47 23 47 24 48 24 48 30 53 30 53 31 54 31 54 29 51 29 51 29 52 29 52 24 49 24 49 23 50 23 50 22 50 22 50 26 55 26 55 25 55 25 55 1 32 1 32 32 56 32 56 31 57 31 57 30 57 30 57 -83.9029 39.1436 157.5152 153.8153 -83.1381 35.2334 175.6081 56.7388 -61.8508 -61.1826 179.9481 61.3586 -175.787 61.7205 -57.3831 61.0107 -61.4818 179.4146 -58.5696 -178.4123 62.8633 157.054 37.2112 -81.5132 58.5228 -62.922 178.3671 -157.1235 81.4316 -37.2793 162.5174 -22.9423 20.9679 -164.4919 53.4977 -68.7656 176.7305 -60.705 177.0317 62.5278 176.3607 54.0975 -60.4065 56.7694 -121.8736 174.6193 -4.0236 -64.6983 116.6587 -55.8438 122.4813 -174.2724 4.0527 65.3778 -116.2971 90.9167 -86.4784 -146.6683 35.9366 -30.7645 151.8404 173.0461 48.8017 -68.3674 -64.5506 171.2049 54.0359 50.7443 -73.5001 169.3308 59.2526 179.4509 -62.7862 177.6379 -62.1638 55.599 -65.1643 55.034 172.7969 -59.0607 63.0434 -179.3067 65.3851 -172.5108 -54.8609 -177.1709 -55.0667 62.5832 -176.0309 4.1274 2.6146 -177.2271 175.635 -4.4624 -2.6864 177.2162 -179.0646 0.245 -1.6469 177.6627 179.0715 -0.405 1.6396 -177.837 0.0446 -179.8667 179.9003 -0.011 179.8078 -0.0802 -0.0189 -179.907 -179.8596 0.0407 0.0338 179.9341 173.962 -5.1763 -0.6882 -179.8265 -173.9844 5.1238 0.6582 179.7664 0.5818 -179.6315 -178.738 1.0487 -0.566 179.6452 178.9165 -0.8722 0.0255 -179.904 179.9133 -0.0161 -0.0272 179.9054 -179.9273 0.0053 -0.0024 -179.9346 179.9266 -0.0056 0.5076 -179.8297 -179.2782 0.3845 -0.5153 179.8219 179.2727 -0.3901 -179.7607 0.4965 -0.6168 179.6404 -0.4109 179.7117 -179.5233 0.5993 -179.9786 0.0532 -0.2366 179.7951 0.187 -179.8447 -179.9352 0.0331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 342 342 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 57 57 57 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= 30381 NPrTT= 154481 LenC2= 22893 LenP2D= 68595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 378 RedAO= T EigKep= 3.62D-04 NBF= 378 NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00229 0.00266 0.00365 0.00447 0.00487 0.00536 0.00622 0.00772 0.00942 0.01046 0.01449 0.01554 0.01724 0.01784 0.01862 0.01935 0.02010 0.02026 0.02054 0.02057 0.02071 0.02084 0.02087 0.02097 0.02108 0.02116 0.02118 0.02120 0.02121 0.02123 0.02131 0.02134 0.02154 0.02163 0.02165 0.02179 0.02209 0.02527 0.02565 0.02880 0.03622 0.03975 0.04339 0.04519 0.04620 0.04708 0.05233 0.05366 0.05378 0.05596 0.06026 0.06049 0.06285 0.07847 0.07966 0.08322 0.08658 0.08895 0.08990 0.09064 0.09148 0.09197 0.10019 0.12261 0.12622 0.12776 0.13554 0.14556 0.14835 0.15591 0.15966 0.15994 0.15998 0.16000 0.16000 0.16000 0.16002 0.16003 0.16012 0.16056 0.16104 0.16732 0.18246 0.18391 0.20034 0.21286 0.21685 0.22000 0.22015 0.22053 0.22213 0.22506 0.22640 0.23498 0.23644 0.23896 0.24482 0.24692 0.24883 0.24969 0.25075 0.25416 0.26613 0.27109 0.27290 0.28082 0.28762 0.29278 0.30087 0.30575 0.30836 0.31545 0.31847 0.32043 0.32123 0.32208 0.32261 0.32334 0.32351 0.32362 0.32383 0.32403 0.32430 0.32542 0.32580 0.32776 0.33234 0.33778 0.34425 0.34679 0.34684 0.34687 0.34701 0.34717 0.34779 0.34892 0.34901 0.35004 0.35024 0.35183 0.35413 0.35532 0.38618 0.39180 0.40151 0.41458 0.41767 0.41924 0.42995 0.43466 0.44872 0.45281 0.45423 0.45884 0.45978 0.46270 0.46554 0.46802 0.46914 0.47320 0.49210 0.51630 0.81929 1.03669 RFO step: Lambda=-2.00115316D-08. 1 2 0.00103529 0.00000068 0.00000040 0.00000004 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 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 3.46524 2.37969 2.38094 2.79843 2.80131 2.79821 2.80309 2.79104 2.66906 2.94472 2.94092 2.93889 2.94100 2.91873 2.08597 2.08864 2.11797 2.08928 2.90337 2.08602 2.11608 2.90998 2.11672 2.08883 2.82000 2.81938 2.07919 2.10361 2.10534 2.08538 2.68117 2.68270 2.68002 2.66411 2.66439 2.70348 2.70521 2.67042 2.06803 2.66875 2.06900 2.67183 2.06830 2.67173 2.06828 2.69006 2.07004 2.07009 2.66992 2.07092 2.67105 2.07090 2.65334 2.06211 2.65841 2.06632 2.07058 2.65503 2.67689 2.07065 2.06444 1.97971 1.97747 1.90771 1.97262 2.09711 2.09105 1.97382 1.95192 1.89855 1.78743 1.91974 1.93079 1.98369 1.90005 1.86361 1.90561 1.93070 1.87688 1.94537 1.94251 1.88389 1.92234 1.89862 1.86856 1.92326 1.91308 1.93800 1.89994 1.90750 1.88121 1.93937 1.94518 1.90149 1.89552 1.89508 1.88581 2.19674 2.19594 1.89025 2.19259 2.19831 1.89213 1.94230 1.92072 1.91821 1.90058 1.89705 1.88382 1.93887 1.93953 1.90595 1.90554 1.88148 1.89094 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-0.00038 -0.00036 -0.00035 -0.00043 -0.00041 -0.00039 -0.00033 -0.00032 -0.00012 -0.00011 -0.00032 -0.00031 0.00047 0.00023 0.00028 0.00004 0.00060 0.00036 0.00163 0.00156 0.00165 0.00158 0.00146 0.00139 -0.00015 -0.00019 -0.00021 -0.00014 -0.00017 -0.00020 -0.00021 -0.00025 -0.00027 -0.00010 -0.00013 -0.00015 -0.00007 -0.00010 -0.00012 -0.00008 -0.00011 -0.00013 0.00005 0.00009 0.00003 0.00004 0.00008 0.00003 0.00002 0.00006 0.00000 0.00016 0.00016 0.00015 0.00014 -0.00020 -0.00028 0.00005 -0.00004 -0.00009 -0.00019 -0.00002 -0.00013 0.00009 -0.00001 0.00001 -0.00009 -0.00012 -0.00005 -0.00012 -0.00004 0.00004 0.00004 0.00003 0.00004 0.00011 0.00010 0.00002 0.00000 0.00007 0.00007 -0.00014 -0.00015 -0.00009 -0.00001 0.00013 0.00020 0.00002 0.00001 0.00012 0.00011 0.00002 -0.00001 0.00012 0.00009 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00004 0.00006 0.00004 0.00006 -0.00003 0.00002 -0.00010 -0.00006 0.00007 0.00000 0.00005 -0.00002 -0.00006 0.00000 -0.00010 -0.00004 3.46520 2.37969 2.38095 2.79846 2.80137 2.79820 2.80307 2.79102 2.66907 2.94457 2.94096 2.93887 2.94104 2.91876 2.08598 2.08864 2.11796 2.08930 2.90337 2.08602 2.11607 2.90999 2.11672 2.08884 2.81998 2.81937 2.07921 2.10360 2.10534 2.08542 2.68115 2.68272 2.68004 2.66410 2.66438 2.70350 2.70521 2.67043 2.06803 2.66872 2.06902 2.67183 2.06830 2.67173 2.06828 2.69005 2.07004 2.07009 2.66990 2.07091 2.67106 2.07090 2.65332 2.06212 2.65841 2.06631 2.07058 2.65503 2.67688 2.07066 2.06444 1.97972 1.97747 1.90761 1.97278 2.09715 2.09096 1.97392 1.95205 1.89862 1.78743 1.91950 1.93071 1.98370 1.90007 1.86365 1.90558 1.93069 1.87684 1.94535 1.94253 1.88386 1.92237 1.89861 1.86857 1.92326 1.91311 1.93797 1.89994 1.90753 1.88119 1.93933 1.94518 1.90155 1.89555 1.89506 1.88579 2.19673 2.19597 1.89024 2.19256 2.19834 1.89213 1.94232 1.92071 1.91825 1.90055 1.89704 1.88382 1.93890 1.93957 1.90593 1.90549 1.88152 1.89090 2.11156 2.09376 2.07532 1.91574 2.25233 2.11488 1.91416 2.25421 2.11464 2.11386 2.11786 2.05112 2.10164 2.09547 2.08601 2.10249 2.09138 2.08930 2.05755 2.10187 2.12376 2.05751 2.10224 2.12343 2.11077 2.09155 2.08087 2.11098 2.09140 2.08081 2.10245 2.08501 2.09572 2.10174 2.08546 2.09598 2.08804 2.11970 2.07503 2.11103 2.10173 2.07002 2.08266 2.10034 2.10018 2.05489 2.07251 2.15567 2.12460 2.07989 2.07860 2.03570 2.12055 2.12694 -1.37419 0.77947 2.82510 2.72093 -1.40860 0.63703 3.00737 0.91679 -1.15974 -1.05083 -3.14141 1.06525 -3.01379 1.15265 -0.92663 1.04315 -1.07360 3.13031 -0.91250 -3.02094 1.18990 2.74135 0.63291 -1.43944 0.89405 -1.23122 2.96701 -2.75780 1.40012 -0.68484 2.54922 -0.62125 -0.04572 3.06699 0.91652 -1.21143 3.05027 -1.09071 3.06452 1.04304 3.05466 0.92671 -1.09478 0.81481 -2.30364 2.91853 -0.19992 -1.31165 1.85308 -0.80576 2.31760 -2.92456 0.19880 1.31363 -1.84620 1.59061 -1.47341 -2.52190 0.69726 -0.56004 2.65912 2.97526 0.81018 -1.23280 -1.18302 2.93508 0.89210 0.87903 -1.28605 2.95415 0.98526 3.10550 -1.12958 3.08379 -1.07916 0.96895 -1.14887 0.97137 3.01947 -0.96081 1.18421 -3.04840 1.18477 -2.95339 -0.90281 -3.05184 -0.90681 1.14377 -2.98450 0.13390 0.13396 -3.03082 2.99286 -0.12857 -0.13042 3.03134 -3.07718 0.05269 -0.01235 3.11752 3.07789 -0.05749 0.01226 -3.12312 -0.00230 3.12101 -3.12285 0.00047 -3.12264 0.01900 -0.00655 3.13509 3.12536 -0.01629 0.00596 -3.13569 3.09167 -0.08151 -0.02211 3.08789 -3.10167 0.00872 0.01204 3.12243 0.00395 -3.14139 -3.12599 0.01186 -0.00376 3.14109 3.13163 -0.00671 0.00621 -3.13792 -3.13542 0.00363 -0.00627 3.13792 3.13538 -0.00362 0.00019 3.13920 -3.13888 0.00013 0.00471 -3.14086 -3.13311 0.00450 -0.00480 3.14077 3.13351 -0.00410 -3.14079 0.01699 0.03159 -3.09382 0.00425 3.13088 -3.10670 0.01994 -3.12582 0.01596 -0.00057 3.14121 -0.01011 3.13129 -3.13675 0.00465 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000005 0.006290 0.001035 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.400984e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 30 31 31 32 30 11 12 8 9 10 13 14 18 7 11 12 15 8 33 34 35 36 13 37 38 14 39 40 16 17 41 42 43 44 19 20 17 21 22 27 28 25 45 26 46 23 47 24 48 24 49 50 29 51 29 52 30 53 31 54 55 32 32 56 57 1.8337 1.2593 1.2599 1.4809 1.4824 1.4807 1.4833 1.477 1.4124 1.5583 1.5563 1.5552 1.5563 1.5445 1.1038 1.1053 1.1208 1.1056 1.5364 1.1039 1.1198 1.5399 1.1201 1.1054 1.4923 1.492 1.1003 1.1132 1.1141 1.1035 1.4188 1.4196 1.4182 1.4098 1.4099 1.4306 1.4315 1.4131 1.0944 1.4122 1.0949 1.4139 1.0945 1.4138 1.0945 1.4235 1.0954 1.0954 1.4129 1.0959 1.4135 1.0959 1.4041 1.0912 1.4068 1.0935 1.0957 1.405 1.4165 1.0957 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 13 13 14 7 7 7 11 11 12 6 6 6 8 8 33 4 4 4 7 7 35 4 4 4 13 13 37 4 4 4 14 14 39 2 2 6 3 3 6 5 5 5 9 9 41 5 5 5 10 10 43 6 6 19 11 11 17 12 12 16 5 5 27 15 15 25 15 15 26 16 16 23 17 17 24 21 21 24 22 22 23 19 19 29 20 20 29 18 18 30 18 18 31 25 25 26 1 1 27 28 28 32 30 30 31 4 4 4 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 13 13 13 13 13 13 14 14 14 14 14 14 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 9 10 10 14 18 18 11 12 15 12 15 15 8 33 34 33 34 34 7 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 6 16 16 6 17 17 9 41 42 41 42 42 10 43 44 43 44 44 19 20 20 17 21 21 16 22 22 27 28 28 25 45 45 26 46 46 23 47 47 24 48 48 24 49 49 23 50 50 29 51 51 29 52 52 30 53 53 31 54 54 26 55 55 27 32 32 32 56 56 31 57 57 113.4292 113.3006 109.304 113.0227 120.1554 119.8085 113.0915 111.8369 108.7786 102.4124 109.993 110.6261 113.657 108.8649 106.7768 109.1836 110.6208 107.5371 111.4612 111.2977 107.9389 110.1422 108.7826 107.0608 110.1946 109.6115 111.0391 108.8585 109.2919 107.7855 111.1176 111.4508 108.9475 108.6053 108.5803 108.049 125.864 125.8181 108.3033 125.6264 125.9538 108.4109 111.2853 110.0492 109.9054 108.8954 108.6929 107.9351 111.0891 111.1268 109.2027 109.1797 107.8011 108.3427 120.9712 119.9749 118.9073 109.7644 129.0486 121.1739 109.673 129.1563 121.1607 121.1175 121.3409 117.5216 120.4156 120.0589 119.5222 120.4626 119.8298 119.7066 117.8891 120.4289 121.682 117.8863 120.4498 121.6638 120.9379 119.8365 119.2254 120.95 119.8278 119.222 120.4612 119.4624 120.076 120.4221 119.4867 120.091 119.6352 121.4515 118.8891 120.9529 120.4178 118.6057 119.3268 120.3411 120.3317 117.7364 118.7464 123.5109 121.7304 119.17 119.0942 116.6369 121.4987 121.8644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 14 14 14 18 18 18 13 13 13 18 18 18 13 13 14 14 11 11 11 12 12 12 15 15 15 7 7 12 12 15 15 7 7 11 11 15 15 7 7 11 11 12 12 6 6 6 33 33 33 34 34 34 4 4 4 37 37 37 38 38 38 4 4 4 39 39 39 40 40 40 2 2 6 6 3 3 6 6 6 6 20 20 6 6 19 19 11 11 21 21 11 11 17 17 12 12 16 16 5 5 28 28 5 5 27 27 15 15 45 45 15 15 46 46 16 16 47 47 17 17 48 48 21 21 49 49 19 19 51 51 20 20 52 52 18 18 53 53 18 18 54 54 1 1 27 27 28 28 56 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 27 27 27 27 28 28 28 28 25 25 25 25 26 26 26 26 23 23 23 23 24 24 24 24 24 24 24 24 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 7 35 36 7 35 36 13 37 38 13 37 38 14 39 40 14 39 40 9 41 42 9 41 42 10 43 44 10 43 44 27 28 27 28 8 33 34 8 33 34 8 33 34 2 16 2 16 2 16 3 17 3 17 3 17 19 20 19 20 19 20 4 35 36 4 35 36 4 35 36 5 41 42 5 41 42 5 41 42 5 43 44 5 43 44 5 43 44 17 21 17 21 16 22 16 22 25 45 25 45 26 46 26 46 12 22 12 22 23 47 23 47 24 48 24 48 30 53 30 53 31 54 31 54 29 51 29 51 29 52 29 52 24 49 24 49 23 50 23 50 22 50 22 50 26 55 26 55 25 55 25 55 1 32 1 32 32 56 32 56 31 57 31 57 30 57 30 -78.73 44.6633 161.8692 155.896 -80.7107 36.4951 172.3181 52.538 -66.4404 -60.1959 -179.976 61.0456 -172.6866 66.0333 -53.1004 59.755 -61.5251 179.3411 -52.3028 -173.1098 68.1537 157.0589 36.2518 -82.4846 51.2437 -70.5259 170.0128 -158.0056 80.2248 -39.2365 146.0613 -35.6062 -2.6012 175.7312 52.5267 -69.3973 174.7794 -62.471 175.605 59.7817 175.0437 53.1197 -62.7036 46.7038 -131.9708 167.2265 -11.4481 -75.134 106.1914 -46.1936 132.7755 -167.5812 11.3879 75.231 -105.7999 91.0418 -84.5096 -144.5889 39.8597 -32.172 152.2766 170.4788 46.4307 -70.6224 -67.774 168.1778 51.1247 50.3769 -73.6713 169.2756 56.4572 177.9394 -64.7113 176.6922 -61.8256 55.5238 -65.8209 55.6613 173.0107 -55.0533 67.8453 -174.6621 67.8801 -169.2213 -51.7286 -174.8582 -51.9596 65.533 -171.0087 7.6633 7.6667 -173.6613 171.4894 -7.3501 -7.4754 173.685 -176.3044 3.0297 -0.7064 178.6277 176.3452 -3.2932 0.7022 -178.9361 -0.1248 178.8236 -178.9194 0.029 -178.9164 1.086 -0.3772 179.6253 179.0635 -0.9388 0.3405 -179.6618 177.1353 -4.6743 -1.2588 176.9316 -177.7078 0.5002 0.6825 178.8904 0.2252 -179.9888 -179.1125 0.6735 -0.2162 179.9718 179.4225 -0.3895 0.3563 -179.7887 -179.6462 0.2088 -0.3596 179.7892 179.6427 -0.2084 0.0118 179.8638 -179.8441 0.0079 0.2695 -179.9576 -179.5152 0.2577 -0.2739 179.9532 179.5369 -0.2359 -179.9558 0.9703 1.8073 -177.2666 0.245 179.3855 -177.9948 1.1458 -179.1003 0.9141 -0.0352 179.9792 -0.5757 179.4098 -179.7169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 419.75409999999965 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-0.02397 -0.03109 0.05121 -0.01642 0.02653 -0.00032 -0.02084 -0.02987 0.02062 0.00724 -0.02929 0.00689 0.00744 -0.05821 -0.10601 -0.03168 -0.05486 -0.03359 -0.05777 0.00300 -0.01163 -0.00213 0.03239 0.01264 -0.00561 -0.01163 0.01660 -0.01110 0.03844 0.01911 0.03255 -0.03028 0.00646 -0.00573 -0.01568 -0.00657 0.02430 0.02114 -0.02065 -0.01093 0.03270 -0.01507 0.00497 0.02948 0.01702 0.00937 -0.00670 0.03903 -0.11093 0.01135 0.01525 0.04665 0.02116 -0.02355 -0.01192 0.04881 0.01640 0.00299 0.03055 -0.01043 -0.05117 -0.00845 -0.01075 -0.02781 -0.00291 0.01033 0.00573 -0.00093 0.00326 0.02754 0.02041 -0.04851 -0.00218 -0.00590 0.01253 0.01088 0.02125 0.03936 0.00631 0.03389 0.01948 -0.00870 0.06235 0.00299 0.02336 -0.07698 0.05267 0.05212 -0.04907 -0.03423 -0.06177 0.01617 0.06164 0.03351 -0.00659 -0.02093 0.04049 -0.01308 -0.01516 0.01386 -0.00223 -0.02796 -0.00819 -0.00274 0.01530 0.04392 0.00647 -0.02552 0.01018 0.00994 0.02013 -0.02567 0.00351 0.00587 0.00654 0.00660 0.01966 -0.01501 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-0.05878 0.00104 0.14027 0.06383 0.18002 -0.18943 -0.22414 0.40373 0.34037 0.18029 -0.14177 -0.16012 -0.05632 -0.08558 0.14244 -0.04852 -0.12193 -0.10237 0.01962 0.02825 -0.05912 0.05372 -0.03730 -0.11664 -0.06535 -0.26103 0.62316 -0.37748 0.26793 0.10411 -0.24971 -0.26351 0.24570 0.12016 -0.04827 0.07846 -0.05977 -0.43310 -0.55623 -0.23757 -0.20471 -0.25943 -0.75806 0.14890 -0.13399 -0.03571 0.31544 0.35459 0.13203 0.22555 0.19738 -0.06570 0.61449 0.02635 0.58197 -0.21820 0.36000 1.05283 -0.07611 -0.54952 0.45226 0.14682 -0.29362 -0.75923 1.11188 -0.41883 0.23421 0.67707 -0.01149 0.79166 -0.16602 0.21751 -2.10088 -0.10299 0.06044 0.38641 0.32750 -0.15893 -0.10935 1.01552 0.00169 -0.12973 0.34239 -0.16919 -0.08446 0.02948 -0.11720 -0.17814 -0.21762 -0.14545 -0.11960 0.17100 -0.02927 0.21587 0.17151 0.12656 0.10731 -0.28672 0.19781 -0.29396 0.20042 0.45927 0.04037 0.47073 0.36802 -0.26936 0.57071 0.22618 0.35045 -0.50940 0.88539 0.57774 -0.38360 -0.94163 -0.97844 0.76497 0.40220 1.40409 1.35767 0.87464 1.97945 -0.58668 -0.20505 -0.01598 -0.03564 -0.21423 -0.21885 -0.21737 0.38027 -0.12756 -0.26514 -0.45846 0.11519 0.14042 -0.39056 0.62298 0.47710 -0.14572 0.10771 0.16133 0.34014 -0.25949 0.15898 0.21627 -0.14303 0.07324 0.03001 0.14279 0.08187 -0.04730 0.01299 0.10641 0.34362 0.24872 -0.60908 0.51568 0.58892 -1.06170 -0.10286 0.33807 0.38791 0.00692 -0.94407 0.08404 0.32222 -0.25354 -0.00522 0.43774 0.83223 0.60966 0.67198 -0.03931 -0.59588 0.16913 0.22479 -0.01843 -0.59945 0.49487 -1.81572 -1.76353 -0.00645 0.71847 0.09121 0.00895 0.34933 0.10026 -1.57571 1.01113 -1.89084 0.14506 1.38289 -0.65108 -0.23007 -0.48324 0.53505 0.21699 -2.13146 0.01519 -0.10077 -0.48589 -0.41537 0.00804 0.00094 -0.00069 0.01326 0.11302 -0.27392 -0.04341 -0.06923 0.00327 -0.00010 0.00831 -0.08150 0.00508 -0.00037 0.00217 -0.00014 0.14825 -0.00901 0.08781 0.03778 -0.00336 -0.02406 0.00436 -0.00384 0.00168 0.00290 0.00050 -0.00295 0.05181 -0.00092 -0.00104 -0.08200 -0.00123 0.00731 -0.04176 0.00070 -0.00020 -0.05602 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -4.3042 -2.3159 -1.4904 5.1099 -217.6031 -174.1318 -193.2191 16.7409 -6.3647 -1.9068 -22.6184 20.8528 1.7656 16.7409 -6.3647 -1.9068 -515.9688 -60.9461 -81.6574 -197.6818 17.4790 -119.8587 -64.7122 -0.3831 -39.0655 -34.7328 -28182.8275 -3916.3825 -1905.1721 459.6431 -1276.7049 151.6780 29.8355 -378.2418 34.1116 -4572.5855 -4569.5387 -912.7720 -65.6916 -114.2538 24.6675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419.75409999999965 AuxInfo=1/0/N:29,25,26,23,24,31,19,20,32,28,21,22,7,8,9,10,13,14,27,15,30,18,16,17,11,12,6,1,4,5,2,3/E:(2,3)(4,5)(7,8)(11,12)(15,16)(17,18)(23,24)(25,26)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,31.1,32.1/rA:57ClO1O1NNCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s4;s4;s2s6;s3s6;s5s9;s5s10;s6;s11;s12s16;s5;s15;s15;s16;s17;s21;s22s23;s19;s20;s18;s18;s25s26;s1s27;s28;s30s31;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2374104 0.0447195 0.0420722 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= 337 340 340 342 342 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 30381 NPrTT= 154481 LenC2= 22618 LenP2D= 67693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 378 RedAO= T EigKep= 3.70D-04 NBF= 378 NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378 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= 335 339 340 341 341 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1761.53654105479 -1761.70645859183 -0.169917537044 -1761.86716697571 -0.160708383875 -1760.81608007395 1.051086901755 -1761.93095974839 -1.114879674441 -1762.02928002835 -0.098320279957 -1762.03200918271 -0.002729154362 -1762.03225502928 -0.000245846567 -1762.03228045761 -0.000025428330 -1762.03228891551 -0.000008457905 -1762.03212475681 0.000164158702 -1762.03213786426 -0.000013107453 -1762.03213429411 0.000003570151 -1762.03213834399 -0.000004049881 -1762.03213846990 -0.000000125904 -1762.03213847134 -0.000000001439 -1762.03213847150 -0.000000000167 -1762.03213847148 0.000000000023 -1762.03213847154 -0.000000000063 -1762.03213847 19 1.755427474296e+03 -1.029840409499e+04 3.693116498732e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 451852 IEndB= 451852 NGot= 939524096 MDV= 939232147 LenX= 939232147 LenY= 939088822 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. -1.69341905e+00 -9.11162273e-01 -5.86362155e-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 17 8 8 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 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 0.027027029 -0.018072495 0.028229646 0.001399041 0.007801689 0.084429925 0.025928834 0.027743516 -0.075793706 -0.000920853 -0.019551581 -0.005770767 -0.006835648 0.011168838 0.008630863 0.001605680 -0.006061052 -0.001718797 0.007853044 0.007549907 0.003987649 0.004143524 0.010034309 0.008570403 -0.002512020 0.012429479 0.005331496 0.000079871 0.010251160 0.007315869 0.000002520 -0.011451761 -0.082330731 -0.023372699 -0.030349145 0.073981151 0.001804964 -0.006388353 -0.006641893 0.002983346 -0.008939637 -0.003913542 -0.001614085 -0.002901514 -0.000723039 0.004377437 0.013827147 -0.004419934 0.002317421 0.012130028 0.008590858 -0.009871913 -0.004800879 -0.002301542 0.002924647 -0.000549493 -0.011403869 0.001083142 -0.003035311 0.011566384 -0.005209326 -0.011325294 0.009882562 -0.001784916 -0.008476777 -0.013310131 -0.004079050 -0.006411800 0.015882084 0.000960164 -0.002266337 -0.017373783 -0.001562518 0.005314611 -0.007441849 -0.003264370 0.003796507 0.007788736 -0.006321219 0.001378908 -0.000369877 -0.007165382 0.002204664 -0.001697843 -0.006593609 0.008797469 0.000239713 -0.011453515 0.008471242 -0.011820464 0.005450927 0.004611249 -0.007023211 0.006516810 0.002435224 -0.005741456 -0.000868009 -0.004343782 -0.002290924 -0.002628304 -0.003722510 0.000348075 0.002312249 -0.001600852 -0.003726577 0.002963782 0.003237811 -0.002534280 0.003409273 -0.002392052 0.002064249 0.001082967 -0.003730283 0.001173304 0.000686452 -0.001124967 -0.003598192 0.000675696 0.001668888 -0.003292948 -0.005853115 -0.003463183 0.007472375 -0.000317622 -0.001710077 0.000616161 -0.000824934 -0.000303400 -0.001656370 -0.007965808 0.003725782 -0.004458133 -0.000232645 -0.000727724 0.000332434 -0.000208492 -0.000479820 -0.000773193 -0.000230370 0.000171540 0.002684798 0.000543699 0.000795716 -0.002536100 -0.001208392 -0.002812988 0.000403624 -0.000953221 -0.002592410 -0.001396075 -0.000772860 0.002290036 -0.003831702 -0.001566013 0.001445815 0.003916120 0.003531121 -0.000606879 0.001330000 0.001648506 0.001397318 -0.002378887 -0.003110856 0.004341465 0.000092592 0.000922597 0.001466264 -0.002560524 0.005067020 -0.000294226 -0.000030734 0.084429925 0.014327295 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1762.05558797657 -1762.05560005375 -0.000012077189 -1762.05560003444 0.000000019310 -1762.05560009103 -0.000000056589 -1762.05560011056 -0.000000019527 -1762.05560011335 -0.000000002794 -1762.05560011365 -0.000000000291 -1762.05560011362 0.000000000027 -1762.05560011 8 1.754185807127e+03 -1.022239349578e+04 3.655866325504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 451852 IEndB= 451852 NGot= 939524096 MDV= 939232147 LenX= 939232147 LenY= 939088822 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.690045 -18.778712 -18.778495 -14.018944 -13.998332 -10.008612 -10.008464 -9.957173 -9.950777 -9.946669 -9.946388 -9.946360 -9.946050 -9.944630 -9.944289 -9.944254 -9.932972 -9.932796 -9.931483 -9.927514 -9.926241 -9.925020 -9.910649 -9.910437 -9.910107 -9.908926 -9.908104 -9.907339 -9.906778 -9.904466 -9.901495 -9.901052 -9.169092 -6.994708 -6.981194 -6.980907 -0.974868 -0.970545 -0.878066 -0.841468 -0.827144 -0.793099 -0.790576 -0.764849 -0.745565 -0.723399 -0.716019 -0.705269 -0.695305 -0.678376 -0.675313 -0.661554 -0.650897 -0.622924 -0.607780 -0.595130 -0.590605 -0.557397 -0.554989 -0.544052 -0.539132 -0.532529 -0.520551 -0.512359 -0.500298 -0.483161 -0.472399 -0.458270 -0.447279 -0.443749 -0.438788 -0.434873 -0.430057 -0.425086 -0.418704 -0.417688 -0.409607 -0.406947 -0.401195 -0.399381 -0.393345 -0.390050 -0.389304 -0.385213 -0.381498 -0.377014 -0.372320 -0.362662 -0.358783 -0.354057 -0.352321 -0.344674 -0.339087 -0.336572 -0.331715 -0.328739 -0.327492 -0.322951 -0.321188 -0.317589 -0.314170 -0.307603 -0.305202 -0.299605 -0.292913 -0.283562 -0.263996 -0.263507 -0.257605 -0.246573 -0.238837 -0.230122 -0.222173 -0.213398 -0.213036 -0.175531 -0.167600 -0.128965 -0.109191 -0.044654 -0.042481 -0.036509 -0.030887 -0.027863 -0.025687 -0.005811 0.066983 0.072917 0.077795 0.084084 0.087777 0.088298 0.090273 0.093585 0.098790 0.099754 0.103416 0.107218 0.111750 0.116024 0.117035 0.121931 0.125057 0.128572 0.130090 0.133802 0.135129 0.140355 0.143349 0.150917 0.154278 0.154950 0.162372 0.163288 0.167470 0.173174 0.180474 0.183185 0.184187 0.185457 0.189957 0.194219 0.196713 0.203695 0.205306 0.208037 0.213913 0.216517 0.218098 0.221178 0.224312 0.229817 0.236759 0.240954 0.241732 0.249842 0.257464 0.261916 0.265967 0.272024 0.277296 0.282725 0.284938 0.288115 0.290580 0.292564 0.296413 0.303941 0.305144 0.308121 0.312671 0.313647 0.317075 0.321922 0.325222 0.329472 0.334866 0.335854 0.338380 0.345003 0.347035 0.351396 0.353078 0.356640 0.357708 0.362187 0.365523 0.371134 0.373305 0.375599 0.377239 0.382965 0.388394 0.390325 0.392430 0.398435 0.400989 0.401656 0.405129 0.412433 0.414131 0.419080 0.420040 0.426447 0.428820 0.434616 0.437500 0.440953 0.446424 0.451897 0.457051 0.464357 0.471566 0.481526 0.485442 0.489172 0.492364 0.500535 0.503500 0.505935 0.509367 0.511242 0.526930 0.531183 0.540797 0.548055 0.557058 0.566082 0.580302 0.585305 0.589176 0.595091 0.600179 0.606541 0.608556 0.612008 0.621053 0.623624 0.631466 0.638326 0.645822 0.647858 0.667680 0.674227 0.683831 0.699245 0.701568 0.706727 0.717621 0.727369 0.745839 0.755904 0.771135 0.775564 0.790646 0.794860 0.816691 0.817812 0.823180 0.835795 0.840109 0.848002 0.859456 0.870597 0.881186 0.890530 0.905689 0.912782 0.914226 0.920910 0.929848 0.942553 0.945692 0.950340 0.961307 0.970367 0.972988 0.976846 0.990346 1.000072 1.007662 1.009613 1.036186 1.043704 1.049658 1.060227 1.072363 1.083073 1.087616 1.103708 1.107182 1.119766 1.129211 1.142102 1.144768 1.153995 1.162952 1.168280 1.177195 1.185131 1.213249 1.221467 1.223546 1.248319 1.261165 1.271357 1.273896 1.294213 1.322271 1.327311 1.342330 1.358108 1.415049 1.441607 1.442132 1.461342 1.513305 1.527301 1.568063 1.604546 1.729095 1.785183 5.887367 5.920608 5.925741 8.827366 22.270409 22.291339 22.372415 22.482123 22.505945 22.535086 22.545440 22.546912 22.557902 22.560098 22.572969 22.580699 22.595136 22.615425 22.628465 22.646983 22.647366 22.667563 22.673173 22.685855 22.688820 22.691418 22.699257 22.736678 22.763645 22.779044 22.780636 31.546146 31.564546 41.550663 41.573583 217.728908 137.016898 29.116281 29.116314 22.047217 22.048846 15.953700 15.953720 15.956260 15.957260 15.955988 15.955592 15.951203 15.950838 15.955101 15.954212 15.954870 15.957321 15.957376 15.955157 15.957236 15.957557 15.957113 15.955494 15.955336 15.956279 15.956036 15.954155 15.954122 15.956105 15.953683 15.954966 15.954917 21.398056 20.479227 20.497394 20.497368 2.599193 2.676986 1.711628 1.797143 1.559221 1.949443 1.526006 1.519751 2.189603 1.549218 1.662010 1.458382 1.582646 1.607262 1.632459 1.909363 1.679536 1.582946 1.774951 1.474623 1.561318 1.530188 1.433809 1.458342 1.497885 1.591654 1.741955 1.236184 1.375994 1.196212 1.067150 1.334913 1.215095 1.540138 1.421504 1.372763 1.250937 1.144815 1.242342 1.208595 1.304417 1.325784 1.464820 1.429214 2.028438 1.450272 1.345152 1.431021 1.362227 1.543330 1.321416 1.685621 1.221849 1.519245 1.522287 1.342011 1.489649 1.202533 1.342438 1.455510 1.382165 1.269245 1.359509 1.166190 1.520693 1.369029 1.376789 1.563341 1.441071 1.699514 1.439012 1.258169 2.375865 1.378088 1.895626 1.145360 1.593979 1.632251 2.329182 1.667905 1.569324 1.870708 1.663626 1.477548 1.391884 1.455186 1.826420 1.715668 1.559139 2.635167 1.392685 1.260909 1.470000 1.436145 1.563672 1.475356 1.647147 1.467898 1.220255 1.272280 1.258706 1.360818 1.334817 1.284057 1.306608 1.455161 1.259891 1.207990 1.222345 1.198714 1.312481 1.242464 1.288828 1.366574 1.533900 1.246344 1.483453 1.330815 1.473652 1.540673 1.760463 1.654529 1.838646 1.298034 1.383214 1.398031 1.284346 1.370527 1.190849 1.402145 1.469403 1.408352 1.512544 1.464008 1.489794 1.582009 1.356998 1.627126 1.374348 1.436938 1.343772 1.417935 1.406910 1.413694 1.585532 1.626396 1.581004 1.456733 1.431863 1.673818 1.487778 1.937133 1.977670 1.614500 1.786060 1.644123 1.793127 1.819549 1.683935 1.531018 1.634807 1.671372 1.575621 1.642281 1.505146 1.823266 1.750135 1.769976 2.030455 1.627975 1.681484 1.930217 1.868003 1.785064 2.049258 1.781029 1.925220 1.834096 1.919243 1.687208 2.022022 1.998982 2.275957 1.802138 1.776337 2.200316 2.160619 2.019352 1.965854 2.052217 1.985855 2.028528 1.910629 2.021492 2.104501 2.021012 2.321966 1.932522 2.262342 1.953568 1.834054 2.134638 2.148328 2.519329 1.839655 1.805278 2.086160 2.252947 2.379732 2.206603 2.192875 2.012763 2.355412 2.400833 2.217965 2.860163 2.251324 2.068696 2.296985 2.307538 3.216444 3.199162 2.047702 2.353016 2.030730 2.072949 2.630518 2.425003 2.663811 2.659443 2.286761 2.869638 2.667535 2.547135 2.342608 2.424108 2.307278 2.449012 2.933063 2.382503 2.503691 2.550061 2.628392 2.581201 2.584319 2.582631 2.667788 2.494601 2.811938 2.829746 2.836088 2.827230 2.862135 2.901352 2.878464 2.891968 2.868176 2.905756 2.828238 2.914328 2.877363 2.890351 2.831629 3.016969 2.852223 2.903234 2.904611 2.855360 3.030749 2.959351 2.875750 2.721418 2.879324 2.765190 2.739033 2.758843 2.666235 2.784727 2.787160 2.692662 2.809667 2.685394 2.856584 2.933587 2.908702 2.835437 2.818838 2.938250 2.818562 2.882929 2.994287 2.870642 2.831266 2.861191 2.763272 3.390089 2.779938 2.889087 3.046254 2.981212 3.337100 2.967935 4.125018 3.698793 5.213611 5.283596 16.520006 16.523739 16.575011 34.859422 57.410816 57.409174 57.406299 57.410501 57.404380 57.405668 57.402505 57.410771 57.407079 57.411150 57.412311 57.407230 57.406942 57.385070 57.397800 57.393139 57.394292 57.394878 57.391215 57.397100 57.393058 57.389219 57.397699 57.409062 57.385732 57.382602 57.382805 80.071983 80.070165 105.840665 105.839524 561.927502 1.754185807127D+03 PT30637.800S 2017-11-20T20:45:29.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22406 0.97425 1.01010 1.08460 0.92796 1.79536 1.79909 1.79460 0.22757 0.22780 0.22777 0.83336 0.87504 0.82206 0.78959 0.89738 0.78545 1.13243 0.85918 0.97331 0.84302 1.01227 1.29499 1.10415 0.34496 0.38672 0.18003 1.13243 0.85919 0.97324 0.84180 1.00505 1.26535 1.14134 0.32975 0.36219 0.22054 1.15953 0.83071 0.83906 0.79330 0.88850 1.10636 0.97663 0.07079 0.29454 0.12487 1.15924 0.83099 0.81790 0.75926 0.93452 1.12719 0.99145 0.08548 0.32255 0.15011 1.17422 0.81369 0.71002 0.66193 0.88546 0.88487 0.86711 0.05767 0.01520 -0.00192 1.17431 0.81401 0.72494 0.65699 0.82402 0.88871 0.94314 0.04738 0.13097 0.27501 1.17433 0.81411 0.72896 0.66464 0.79770 0.88781 0.94650 0.02007 0.13290 0.19666 1.17433 0.81414 0.73074 0.64147 0.88738 0.92866 0.81407 0.07529 0.19520 0.10234 1.17434 0.81415 0.73155 0.63622 0.84896 0.86767 0.91045 0.06583 0.15081 0.17086 1.17454 0.81352 0.78431 0.40175 0.70745 0.90295 0.88774 0.15904 0.18116 0.08235 1.17454 0.81351 0.78438 0.40126 0.71061 0.89419 0.89272 0.14739 0.15998 0.14144 1.17432 0.81416 0.73015 0.65595 0.84795 0.86963 0.91398 0.05923 0.15694 0.16577 1.17432 0.81416 0.73011 0.65576 0.89468 0.93248 0.80414 0.08451 0.18580 0.10731 1.17436 0.81380 0.75190 0.39618 0.82134 0.84507 0.93488 0.07436 -0.04281 -0.19831 1.17433 0.81367 0.75577 0.44844 0.79314 0.90748 0.92462 0.17602 -0.02305 -0.23180 1.17433 0.81366 0.75610 0.44380 0.79083 0.90246 0.93169 0.17674 -0.03085 -0.23128 1.17440 0.81406 0.77099 0.27984 0.84053 0.82776 0.90814 -0.10805 0.08000 -0.13141 1.17434 0.81396 0.75018 0.55612 0.82157 0.87384 0.94126 0.18556 0.08394 0.20800 1.17433 0.81396 0.75022 0.55522 0.81497 0.88062 0.94076 0.16824 0.10484 0.19748 1.17436 0.81396 0.75477 0.55651 0.76523 0.89774 0.96300 0.19016 0.07203 0.21014 1.17436 0.81396 0.75467 0.55601 0.76496 0.89641 0.96496 0.19151 0.07542 0.20749 1.17441 0.81409 0.75939 0.52370 0.76988 0.91858 0.92208 0.22113 0.14691 -0.03529 1.17441 0.81409 0.75945 0.52415 0.76621 0.91148 0.93273 0.20287 0.10935 0.02023 1.17438 0.81407 0.75413 0.52313 0.81417 0.87449 0.93401 0.16484 0.10969 0.08665 1.17438 0.81407 0.75418 0.52411 0.81614 0.87080 0.93569 0.19004 0.07608 0.09675 1.17424 0.81405 0.74200 0.51272 0.90158 0.85250 0.91049 -0.00860 0.24080 0.19430 1.17427 0.81412 0.74558 0.51646 0.93053 0.84281 0.88156 0.11127 0.22981 0.15080 1.17439 0.81412 0.75526 0.52685 0.82192 0.88317 0.91657 0.20529 0.17557 -0.03082 1.17440 0.81389 0.75273 0.63484 0.89760 0.83477 0.85744 -0.02797 0.17845 0.03362 1.17439 0.81409 0.75609 0.51603 0.92550 0.79867 0.89369 -0.01681 0.20873 0.14976 1.17430 0.81412 0.74755 0.50929 0.94473 0.83097 0.87295 0.17465 0.17745 0.04103 0.50758 0.22976 0.51064 0.24281 0.51687 0.27414 0.51375 0.25947 0.51311 0.27351 0.51120 0.28576 0.51186 0.29344 0.51291 0.27336 0.51349 0.28651 0.50948 0.26659 0.50932 0.26773 0.51366 0.28763 0.51372 0.20408 0.51264 0.20393 0.51329 0.20639 0.51338 0.20594 0.51639 0.23924 0.51641 0.23914 0.51939 0.25094 0.51929 0.25055 0.51622 0.24554 0.52035 0.26469 0.51963 0.24800 0.51827 0.25436 0.51563 0.22883 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 Cl O O 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 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 -0.039839 -0.131061 -0.130867 -0.084293 -0.178683 -0.068238 -0.479482 -0.363669 -0.363627 -0.370848 -0.094798 -0.120023 -0.388071 -0.383272 0.429250 0.261397 0.272529 0.543735 -0.408770 -0.400648 -0.397893 -0.399736 -0.214893 -0.214968 -0.249570 -0.252238 -0.334081 -0.397224 -0.242330 -0.149754 -0.220141 -0.287055 0.262660 0.246554 0.208990 0.226789 0.213378 0.203043 0.194699 0.213728 0.200000 0.223930 0.222953 0.198713 0.282198 0.283428 0.280323 0.280674 0.244362 0.244445 0.229668 0.230152 0.238237 0.214959 0.232375 0.227368 0.255534 0.00000 -10.00861 -10.00846 -9.95717 -9.95078 -9.94667 -9.94639 -9.94636 -9.94605 -9.94463 -9.94429 -9.94425 -9.93297 -9.93280 -9.93148 -9.92751 -9.92624 -9.92502 -9.91065 -9.91044 -9.91011 -9.90893 -9.90810 -9.90734 -9.90678 -9.90447 -9.90150 -9.90105 -9.16909 -6.99471 -6.98119 -6.98091 -0.97487 -0.97054 -0.87807 -0.84147 -0.82714 -0.79310 -0.79058 -0.76485 -0.74557 -0.72340 -0.71602 -0.70527 -0.69531 -0.67838 -0.67531 -0.66155 -0.65090 -0.62292 -0.60778 -0.59513 -0.59060 -0.55740 -0.55499 -0.54405 -0.53913 -0.53253 -0.52055 -0.51236 -0.50030 -0.48316 -0.47240 -0.45827 -0.44728 -0.44375 -0.43879 -0.43487 -0.43006 -0.42509 -0.41870 -0.41769 -0.40961 -0.40695 -0.40120 -0.39938 -0.39335 -0.39005 -0.38930 -0.38521 -0.38150 -0.37701 -0.37232 -0.36266 -0.35878 -0.35406 -0.35232 -0.34467 -0.33909 -0.33657 -0.33171 -0.32874 -0.32749 -0.32295 -0.32119 -0.31759 -0.31417 -0.30760 -0.30520 -0.29960 -0.29291 -0.28356 -0.26400 -0.26351 -0.25761 -0.24657 -0.23884 -0.23012 -0.22217 -0.21340 -0.21304 -0.17553 -0.16760 -0.12897 -0.10919 -0.04465 -0.04248 -0.03651 -0.03089 -0.02786 -0.02569 -0.00581 0.06698 0.07292 0.07779 0.08408 0.08778 0.08830 0.09027 0.09358 0.09879 0.09975 0.10342 0.10722 0.11175 0.11602 0.11703 0.12193 0.12506 0.12857 0.13009 0.13380 0.13513 0.14035 0.14335 0.15092 0.15428 0.15495 0.16237 0.16329 0.16747 0.17317 0.18047 0.18318 0.18419 0.18546 0.18996 0.19422 0.19671 0.20370 0.20531 0.20804 0.21391 0.21652 0.21810 0.22118 0.22431 0.22982 0.23676 0.24095 0.24173 0.24984 0.25746 0.26192 0.26597 0.27202 0.27730 0.28273 0.28494 0.28811 0.29058 0.29256 0.29641 0.30394 0.30514 0.30812 0.31267 0.31365 0.31707 0.32192 0.32522 0.32947 0.33487 0.33585 0.33838 0.34500 0.34704 0.35140 0.35308 0.35664 0.35771 0.36219 0.36552 0.37113 0.37330 0.37560 0.37724 0.38296 0.38839 0.39033 0.39243 0.39844 0.40099 0.40166 0.40513 0.41243 0.41413 0.41908 0.42004 0.42645 0.42882 0.43462 0.43750 0.44095 0.44642 0.45190 0.45705 0.46436 0.47157 0.48153 0.48544 0.48917 0.49236 0.50053 0.50350 0.50594 0.50937 0.51124 0.52693 0.53118 0.54080 0.54806 0.55706 0.56608 0.58030 0.58530 0.58918 0.59509 0.60018 0.60654 0.60856 0.61201 0.62105 0.62362 0.63147 0.63833 0.64582 0.64786 0.66768 0.67423 0.68383 0.69924 0.70157 0.70673 0.71762 0.72737 0.74584 0.75590 0.77113 0.77556 0.79065 0.79486 0.81669 0.81781 0.82318 0.83579 0.84011 0.84800 0.85946 0.87060 0.88119 0.89053 0.90569 0.91278 0.91423 0.92091 0.92985 0.94255 0.94569 0.95034 0.96131 0.97037 0.97299 0.97685 0.99035 1.00007 1.00766 1.00961 1.03619 1.04370 1.04966 1.06023 1.07236 1.08307 1.08762 1.10371 1.10718 1.11977 1.12921 1.14210 1.14477 1.15400 1.16295 1.16828 1.17719 1.18513 1.21325 1.22147 1.22355 1.24832 1.26117 1.27136 1.27390 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22403 0.97453 1.01045 1.08530 0.93194 1.79507 1.80196 1.79061 0.22801 0.22802 0.22838 0.82436 0.90626 0.76728 0.82272 0.97872 0.74526 1.13254 0.85910 0.97667 0.87004 1.03923 1.26223 1.06396 0.36351 0.40081 0.20584 1.13253 0.85911 0.97674 0.86854 1.02746 1.22475 1.11339 0.33911 0.37901 0.25152 1.15939 0.83087 0.82960 0.76351 0.89655 1.11879 0.99618 0.05838 0.29464 0.13051 1.15916 0.83109 0.81209 0.74153 0.93163 1.12752 1.01547 0.08193 0.31848 0.15934 1.17428 0.81370 0.71021 0.67510 0.87963 0.87065 0.85923 0.07883 0.00236 -0.01234 1.17431 0.81404 0.72546 0.65948 0.81691 0.89134 0.94727 0.04811 0.13656 0.24575 1.17432 0.81414 0.72949 0.65559 0.79640 0.88656 0.95183 0.01088 0.13850 0.20086 1.17431 0.81415 0.73113 0.63183 0.89251 0.92835 0.81881 0.07992 0.18879 0.09823 1.17432 0.81414 0.73040 0.64031 0.84848 0.86600 0.92040 0.06121 0.14857 0.17151 1.17462 0.81355 0.78301 0.43816 0.72048 0.87026 0.86977 0.16883 0.18620 0.06919 1.17462 0.81355 0.78285 0.43422 0.72854 0.85639 0.87516 0.15318 0.16994 0.13599 1.17430 0.81416 0.73150 0.64341 0.84597 0.87599 0.91944 0.06078 0.15455 0.16752 1.17429 0.81418 0.73030 0.64834 0.90021 0.92592 0.81832 0.09394 0.17972 0.11666 1.17442 0.81383 0.75106 0.42378 0.81379 0.82803 0.92703 0.07983 -0.03531 -0.19681 1.17436 0.81370 0.75511 0.46911 0.80709 0.88307 0.92032 0.14576 0.00525 -0.24208 1.17436 0.81370 0.75541 0.46378 0.80529 0.87741 0.92757 0.13401 0.00216 -0.23133 1.17442 0.81409 0.76866 0.29960 0.83664 0.79879 0.92819 -0.10772 0.17226 -0.18195 1.17437 0.81399 0.75076 0.56819 0.81260 0.86840 0.93701 0.18750 0.08278 0.20482 1.17437 0.81399 0.75089 0.56592 0.80764 0.87685 0.93361 0.17430 0.10362 0.19132 1.17439 0.81399 0.75546 0.56327 0.78040 0.86670 0.96091 0.17726 0.08983 0.19997 1.17439 0.81399 0.75531 0.56346 0.78127 0.86713 0.95989 0.17944 0.09254 0.19844 1.17445 0.81412 0.75975 0.53544 0.78739 0.89180 0.91205 0.21216 0.15851 -0.03475 1.17445 0.81412 0.75982 0.53524 0.78273 0.88439 0.92405 0.18869 0.12056 0.02609 1.17441 0.81411 0.75449 0.53342 0.80451 0.87016 0.92935 0.17237 0.10539 0.07846 1.17441 0.81411 0.75447 0.53487 0.80628 0.86609 0.93169 0.19103 0.07139 0.09525 1.17428 0.81408 0.74305 0.53212 0.89382 0.83122 0.92373 -0.07325 0.27174 0.20072 1.17431 0.81415 0.74629 0.52877 0.92106 0.81599 0.89743 0.11931 0.25664 0.12054 1.17442 0.81415 0.75538 0.53971 0.81233 0.88124 0.90881 0.20836 0.17112 -0.02634 1.17453 0.81388 0.74838 0.68362 0.87536 0.82606 0.82091 -0.04382 0.23341 -0.03093 1.17442 0.81413 0.75631 0.52139 0.91538 0.76436 0.92124 -0.02806 0.24112 0.12697 1.17434 0.81415 0.74840 0.52821 0.94191 0.80793 0.88060 0.16802 0.23024 0.00353 0.51071 0.23203 0.51220 0.24758 0.51315 0.28879 0.51591 0.25239 0.51589 0.26825 0.50920 0.29723 0.50963 0.30585 0.51513 0.26762 0.51768 0.27643 0.51045 0.26730 0.51042 0.27283 0.51521 0.26752 0.51363 0.21071 0.51262 0.20815 0.51085 0.20919 0.51095 0.20915 0.51407 0.24372 0.51408 0.24368 0.51588 0.25689 0.51582 0.25638 0.51425 0.22561 0.51741 0.26094 0.51574 0.25405 0.51570 0.25954 0.51182 0.23331 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 Cl O O 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 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 -0.086728 -0.173927 -0.172162 -0.078431 -0.178239 -0.051665 -0.459232 -0.358572 -0.358027 -0.375346 -0.094066 -0.124439 -0.387615 -0.401883 0.420341 0.268301 0.277651 0.497011 -0.400425 -0.392506 -0.382178 -0.385863 -0.210914 -0.210140 -0.236667 -0.239587 -0.311502 -0.394493 -0.239183 -0.101390 -0.207259 -0.297312 0.257261 0.240220 0.198059 0.231695 0.215852 0.193576 0.184522 0.217250 0.205892 0.222251 0.216757 0.217264 0.275658 0.279230 0.279958 0.279902 0.242204 0.242235 0.227228 0.227798 0.260143 0.221651 0.230202 0.224758 0.254879 0.00000 -2.31373103e+00 -9.39363042e-01 -8.37925690e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8809 -2.3876 -2.1298 6.6949 -214.8064 -174.9882 -193.8803 12.9532 -9.9211 -0.8052 -20.2481 19.5701 0.6780 12.9532 -9.9211 -0.8052 -624.9635 -81.9078 -104.9396 -220.3890 -43.4741 -169.7123 -74.9363 -7.9314 -43.1354 -41.5373 -29801.7999 -3742.3302 -2091.1745 -207.4325 -1800.3608 -446.9247 -58.9857 -605.0886 -54.3184 -4656.9974 -4808.8276 -922.1812 -92.6253 -156.2877 -177.1337 0 -1762.0556001 7.321E-9 1.099E-5 -15.0539487,14.5498643,0.5040844,9.6303674,-7.3760961,-0.5986462 C01 [X(C27H25Cl1N2O2)] -2.313731 -0.939363 -0.8379257 @ -0.000006754 0.000002653 -0.000001517 0.000002212 0.000002676 -0.000004141 0.000011482 -0.000002448 -0.000001211 -0.000005073 0.000001936 0.000009192 -0.000046879 -0.000014233 -0.000002421 0.000053823 -0.000016096 0.000002334 -0.000019169 -0.000000212 -0.000000852 0.000003982 -0.000001120 -0.000008626 0.000009768 -0.000013682 -0.000001935 -0.000010016 -0.000002150 -0.000005368 -0.000024249 -0.000008365 -0.000003811 -0.000042238 0.000021580 0.000005522 0.000001011 0.000031818 0.000009770 0.000015032 0.000009382 -0.000000977 -0.000000358 0.000002875 -0.000039167 -0.000001058 -0.000002949 0.000032896 0.000020607 0.000000441 -0.000027402 0.000040702 -0.000011834 0.000000862 -0.000006771 -0.000011836 0.000006902 -0.000003117 0.000015863 0.000002925 -0.000002333 0.000000012 -0.000011131 -0.000003894 -0.000009781 0.000008667 0.000001249 0.000004567 0.000004318 0.000002096 0.000005226 -0.000001311 -0.000002136 0.000005138 -0.000005631 0.000003583 -0.000004491 0.000002336 -0.000001394 0.000005206 0.000018296 0.000006790 -0.000002661 0.000006148 0.000003123 -0.000004341 -0.000013980 -0.000002097 0.000005236 -0.000004133 -0.000007326 -0.000000758 -0.000005489 0.000008209 -0.000009768 0.000019570 -0.000002867 0.000004413 -0.000001994 -0.000002084 0.000001392 0.000001130 -0.000001819 0.000000386 0.000003792 -0.000000158 0.000002730 0.000007749 0.000003900 0.000000070 -0.000005949 0.000000015 0.000004848 0.000002588 -0.000002671 0.000001101 0.000007340 0.000000825 -0.000005023 0.000007406 -0.000004002 -0.000005123 -0.000008909 0.000003729 -0.000008969 -0.000006323 -0.000007607 -0.000002820 0.000005111 0.000009840 0.000002028 0.000011016 0.000003348 0.000000839 -0.000005476 -0.000000190 0.000001795 -0.000004716 -0.000000912 0.000006492 0.000000756 0.000003817 0.000000430 0.000000714 -0.000000632 0.000000257 -0.000002641 0.000000209 -0.000003587 0.000005073 0.000000292 -0.000002143 -0.000004797 -0.000001507 0.000004334 -0.000010441 -0.000004046 -0.000000094 0.000002546 0.000007650 0.000000981 0.000004060 0.000000835 0.000000615 -0.000009262 -0.000000647 -0.000003043 0.000004116 -0.000004125 0.000000208 0.000006478 419.75409999999965 AuxInfo=1/0/N:29,25,26,23,24,31,19,20,32,28,21,22,7,8,9,10,13,14,27,15,30,18,16,17,11,12,6,1,4,5,2,3/E:(2,3)(4,5)(7,8)(11,12)(15,16)(17,18)(23,24)(25,26)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,31.1,32.1/rA:57ClO1O1NNCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s4;s4;s2s6;s3s6;s5s9;s5s10;s6;s11;s12s16;s5;s15;s15;s16;s17;s21;s22s23;s19;s20;s18;s18;s25s26;s1s27;s28;s30s31;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000210716 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C27H25ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 419.75409999999965 0 1 AuxInfo=1/0/N:29,25,26,23,24,31,19,20,32,28,21,22,7,8,9,10,13,14,27,15,30,18,16,17,11,12,6,1,4,5,2,3/E:(2,3)(4,5)(7,8)(11,12)(15,16)(17,18)(23,24)(25,26)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,31.1,32.1/rA:57ClO1O1NNCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s4;s4;s2s6;s3s6;s5s9;s5s10;s6;s11;s12s16;s5;s15;s15;s16;s17;s21;s22s23;s19;s20;s18;s18;s25s26;s1s27;s28;s30s31;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28753.inp" -scrdir="/scratch/" chk=000210716-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 000210716 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 35 16 16 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 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 34.9688527 15.9949146 15.9949146 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 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 3 0 0 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000175 0.000042 0.115852 0.022839 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.415924e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3050.2857498632 378 880 378 117 117 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 57 57 57 1.00e+00 60 F C27H25ClN2O2 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 0 419.75409999999965 AuxInfo=1/0/N:29,25,26,23,24,31,19,20,32,28,21,22,7,8,9,10,13,14,27,15,30,18,16,17,11,12,6,1,4,5,2,3/E:(2,3)(4,5)(7,8)(11,12)(15,16)(17,18)(23,24)(25,26)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,31.1,32.1/rA:57ClO1O1NNCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s4;s4;s2s6;s3s6;s5s9;s5s10;s6;s11;s12s16;s5;s15;s15;s16;s17;s21;s22s23;s19;s20;s18;s18;s25s26;s1s27;s28;s30s31;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2374104 0.0447195 0.0420722 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= 30381 NPrTT= 154481 LenC2= 22618 LenP2D= 67693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 378 RedAO= T EigKep= 3.70D-04 NBF= 378 NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378 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= 335 337 337 339 340 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1761.57515608196 -1761.72852333264 -0.153367250679 -1761.83686382418 -0.108340491544 -1760.98592182192 0.850942002264 -1761.98665527606 -1.000733454143 -1762.05353664935 -0.066881373289 -1762.05564294416 -0.002106294814 -1762.05568992294 -0.000046978779 -1762.05573519883 -0.000045275884 -1762.05574012159 -0.000004922763 -1762.05556471620 0.000175405392 -1762.05557596298 -0.000011246784 -1762.05557164148 0.000004321500 -1762.05557647205 -0.000004830572 -1762.05557664564 -0.000000173584 -1762.05557665054 -0.000000004902 -1762.05557665079 -0.000000000246 -1762.05557665077 0.000000000012 -1762.05557665082 -0.000000000044 -1762.05557665 19 1.754185867494e+03 -1.022239350476e+04 3.655866310755e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 452476 IEndB= 452476 NGot= 939524096 MDV= 939231523 LenX= 939231523 LenY= 939088198 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523144 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= 620000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 3.05D-14 1.00D-09 XBig12= 7.37D+02 1.36D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 3.05D-14 1.00D-09 XBig12= 2.79D+02 4.96D+00. 171 vectors produced by pass 2 Test12= 3.05D-14 1.00D-09 XBig12= 1.01D+00 9.94D-02. 171 vectors produced by pass 3 Test12= 3.05D-14 1.00D-09 XBig12= 5.95D-04 1.13D-03. 117 vectors produced by pass 4 Test12= 3.05D-14 1.00D-09 XBig12= 9.59D-08 2.63D-05. 10 vectors produced by pass 5 Test12= 3.05D-14 1.00D-09 XBig12= 1.09D-11 2.17D-07. 3 vectors produced by pass 6 Test12= 3.05D-14 1.00D-09 XBig12= 4.95D-15 7.43D-09. InvSVY: IOpt=1 It= 1 EMax= 7.46D-14 Solved reduced A of dimension 814 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 332.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 404.356 -12.313 291.500 1.258 9.271 301.382 596.929 -35.183 504.159 1.224 31.401 714.996 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11494.100S 2017-11-20T21:58:50.000+01:00 -100.69006 -18.77871 -18.77849 -14.01895 -13.99832 -10.00861 -10.00845 -9.95717 -9.95078 -9.94667 -9.94639 -9.94635 -9.94604 -9.94463 -9.94429 -9.94425 -9.93297 -9.93280 -9.93148 -9.92751 -9.92624 -9.92502 -9.91065 -9.91044 -9.91011 -9.90892 -9.90811 -9.90734 -9.90678 -9.90447 -9.90150 -9.90105 -9.16910 -6.99472 -6.98121 -6.98092 -0.97487 -0.97054 -0.87806 -0.84146 -0.82714 -0.79310 -0.79058 -0.76485 -0.74557 -0.72339 -0.71601 -0.70527 -0.69530 -0.67838 -0.67531 -0.66156 -0.65090 -0.62292 -0.60778 -0.59513 -0.59060 -0.55740 -0.55499 -0.54405 -0.53913 -0.53253 -0.52055 -0.51236 -0.50030 -0.48316 -0.47240 -0.45827 -0.44728 -0.44374 -0.43878 -0.43487 -0.43006 -0.42509 -0.41870 -0.41769 -0.40961 -0.40695 -0.40119 -0.39938 -0.39334 -0.39005 -0.38930 -0.38521 -0.38150 -0.37701 -0.37232 -0.36266 -0.35879 -0.35405 -0.35232 -0.34467 -0.33908 -0.33657 -0.33172 -0.32874 -0.32749 -0.32295 -0.32119 -0.31759 -0.31417 -0.30760 -0.30520 -0.29961 -0.29291 -0.28357 -0.26398 -0.26350 -0.25761 -0.24658 -0.23883 -0.23013 -0.22217 -0.21340 -0.21304 -0.17553 -0.16760 -0.12896 -0.10918 -0.04465 -0.04248 -0.03651 -0.03088 -0.02786 -0.02569 -0.00581 0.06699 0.07292 0.07779 0.08408 0.08778 0.08830 0.09028 0.09358 0.09879 0.09976 0.10343 0.10722 0.11176 0.11603 0.11705 0.12194 0.12506 0.12858 0.13009 0.13381 0.13513 0.14036 0.14335 0.15092 0.15428 0.15496 0.16237 0.16329 0.16747 0.17317 0.18048 0.18319 0.18419 0.18550 0.18996 0.19425 0.19672 0.20370 0.20530 0.20803 0.21391 0.21651 0.21809 0.22118 0.22431 0.22982 0.23675 0.24096 0.24173 0.24984 0.25748 0.26194 0.26596 0.27205 0.27733 0.28272 0.28496 0.28812 0.29062 0.29258 0.29645 0.30396 0.30516 0.30814 0.31267 0.31366 0.31710 0.32191 0.32521 0.32946 0.33484 0.33586 0.33840 0.34501 0.34701 0.35140 0.35310 0.35664 0.35772 0.36218 0.36553 0.37113 0.37332 0.37560 0.37723 0.38296 0.38840 0.39032 0.39244 0.39843 0.40099 0.40164 0.40511 0.41251 0.41414 0.41908 0.42003 0.42644 0.42882 0.43462 0.43750 0.44094 0.44642 0.45189 0.45707 0.46434 0.47158 0.48152 0.48546 0.48917 0.49236 0.50053 0.50350 0.50593 0.50937 0.51125 0.52693 0.53118 0.54081 0.54807 0.55705 0.56610 0.58030 0.58529 0.58920 0.59509 0.60019 0.60652 0.60855 0.61200 0.62106 0.62363 0.63148 0.63828 0.64582 0.64782 0.66767 0.67423 0.68380 0.69923 0.70159 0.70672 0.71761 0.72737 0.74583 0.75590 0.77113 0.77559 0.79063 0.79488 0.81669 0.81782 0.82319 0.83579 0.84013 0.84800 0.85945 0.87059 0.88119 0.89053 0.90569 0.91280 0.91425 0.92092 0.92985 0.94258 0.94571 0.95034 0.96131 0.97037 0.97301 0.97685 0.99035 1.00011 1.00765 1.00964 1.03617 1.04372 1.04963 1.06021 1.07236 1.08305 1.08762 1.10370 1.10719 1.11979 1.12923 1.14210 1.14477 1.15398 1.16293 1.16828 1.17719 1.18513 1.21324 1.22146 1.22356 1.24832 1.26115 1.27136 1.27389 1.29422 1.32228 1.32733 1.34232 1.35809 1.41505 1.44161 1.44213 1.46135 1.51331 1.52730 1.56805 1.60458 1.72909 1.78519 5.88734 5.92059 5.92573 8.82734 22.27041 22.29134 22.37242 22.48213 22.50594 22.53509 22.54544 22.54691 22.55790 22.56010 22.57298 22.58070 22.59514 22.61543 22.62847 22.64698 22.64737 22.66757 22.67317 22.68586 22.68883 22.69142 22.69926 22.73668 22.76365 22.77904 22.78064 31.54616 31.56454 41.55066 41.57358 217.72889 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 Cl O O 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 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 -0.086721 -0.173916 -0.172216 -0.078302 -0.178266 -0.052095 -0.459255 -0.358529 -0.358056 -0.375602 -0.094194 -0.124285 -0.387570 -0.401821 0.420500 0.268357 0.277749 0.497022 -0.400542 -0.392496 -0.382072 -0.385816 -0.210906 -0.210133 -0.236608 -0.239593 -0.311392 -0.394586 -0.239168 -0.101444 -0.207200 -0.297289 0.257258 0.240237 0.198016 0.231691 0.215864 0.193585 0.184547 0.217302 0.205880 0.222232 0.216766 0.217268 0.275640 0.279229 0.279947 0.279905 0.242213 0.242243 0.227213 0.227803 0.260115 0.221673 0.230207 0.224739 0.254872 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl O O 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 C C C -0.086721 -0.173916 -0.172216 -0.078302 -0.178266 -0.052095 0.038240 0.071178 0.051393 0.026247 -0.094194 -0.124285 0.040542 0.032213 0.420500 0.268357 0.277749 0.497022 -0.124902 -0.113267 -0.102125 -0.105911 0.031307 0.032110 -0.009395 -0.011790 -0.051277 -0.172912 -0.008961 -0.101444 0.017539 -0.042417 0.00000 2.39763988e+00 -8.48356956e-01 6.84479544e-01 4.04356100e+02 -1.23126263e+01 2.91499737e+02 1.25778284e+00 9.27109921e+00 3.01382026e+02 -6.4091 -3.3587 -0.0007 0.0008 0.0012 4.9683 9.9904 11.4105 18.4044 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.6819 11.1562 18.3011 23.1310 25.5894 39.5659 48.8201 75.9392 89.0157 98.6090 109.1037 138.6271 145.5354 160.3287 170.7221 178.2576 208.5218 209.9406 229.0322 232.5080 243.6036 262.1383 270.2479 296.6614 303.2708 314.2296 328.3744 367.4191 382.2538 398.0803 403.7879 409.1061 437.4315 447.7563 456.2045 462.6132 481.0036 511.7664 525.4082 525.7342 559.7390 569.4875 590.9666 614.9219 624.8094 658.8083 662.7481 677.4232 680.4406 683.3346 703.7071 707.9796 750.1285 753.5552 761.7644 769.8536 779.9243 787.5702 802.3977 832.9022 847.1319 851.3338 859.8281 862.2804 874.9836 910.8659 932.2081 935.7970 939.3201 955.6639 958.0736 964.8719 968.9502 984.1448 988.7011 989.6696 1000.1178 1005.5381 1012.5176 1014.1481 1032.7493 1047.7675 1062.1371 1068.8632 1076.7865 1080.3018 1082.5111 1090.3853 1096.6641 1106.9569 1131.8755 1145.2338 1156.2502 1164.9579 1175.1701 1175.4634 1181.3539 1182.2483 1186.1241 1204.7070 1207.2243 1238.6906 1246.7835 1252.1443 1273.4665 1281.5645 1294.3293 1299.4290 1304.0276 1314.0596 1329.6008 1346.2923 1348.0395 1356.2787 1370.5116 1374.0746 1374.5802 1385.3737 1398.7569 1407.8803 1434.0862 1435.2337 1449.4014 1452.0737 1455.0121 1455.8807 1457.5514 1461.8009 1467.8295 1481.4425 1482.9246 1486.3303 1558.0760 1584.5228 1587.8169 1600.1695 1605.2065 1616.0010 1621.3567 1645.0422 2842.9738 2856.9811 2867.9520 2919.9517 2932.8817 3015.2289 3030.9503 3038.9553 3056.3390 3058.5925 3083.1077 3093.7031 3125.1654 3135.0717 3135.9184 3137.7839 3148.8949 3151.3957 3157.1252 3162.7446 3165.7495 3166.8135 3172.3114 3182.8871 3187.4969 5.9614 6.3375 4.2353 5.7493 5.5052 4.9961 3.2359 6.3293 4.4238 6.8277 4.6360 5.1643 7.7941 4.1863 5.5503 5.1789 2.4129 4.0129 5.3814 2.6446 5.8496 2.6373 3.3518 4.6609 3.2440 5.5089 7.8305 3.6175 6.2580 2.4618 2.8868 2.9620 3.0637 4.4079 4.3385 3.6891 2.9637 4.0729 7.4337 7.3260 6.4892 4.6788 4.9543 6.3232 2.6434 4.2455 4.8057 2.0133 5.7810 4.3243 3.6977 1.9022 2.3825 3.1221 1.4986 1.7631 2.9832 1.5298 3.4148 1.6553 1.6410 2.9660 1.4309 1.2682 5.3213 1.4654 1.9550 2.5696 2.8365 2.8213 1.5095 2.4926 5.1712 1.5220 2.2125 2.2577 1.3233 2.6592 1.3621 2.0486 2.3808 1.8710 2.0349 2.7828 2.0754 2.2450 2.3448 1.9790 1.7397 2.1436 3.9634 2.6185 3.4768 2.5664 1.0788 1.3410 1.4354 1.7291 1.8017 1.1309 1.1580 1.5512 2.0271 1.9399 1.3443 1.6037 1.3107 1.3530 1.2604 1.3456 1.3743 1.6836 1.3277 1.7038 1.6335 1.8334 4.2182 2.2468 1.4146 7.6410 2.2604 3.2854 1.1411 2.4707 1.6232 1.3542 1.1029 1.1178 1.1169 1.8371 1.1826 2.5177 6.3090 7.7680 6.1728 7.6421 5.8314 6.7573 9.2645 12.2393 1.0706 1.0716 1.0697 1.0687 1.0708 1.0608 1.0871 1.0889 1.0888 1.0910 1.1029 1.0897 1.0848 1.0886 1.0872 1.0865 1.0928 1.0902 1.0953 1.0956 1.0925 1.1009 1.1004 1.0958 1.0919 0.0003 0.0005 0.0008 0.0018 0.0021 0.0046 0.0045 0.0215 0.0207 0.0391 0.0325 0.0585 0.0973 0.0634 0.0953 0.0970 0.0618 0.1042 0.1663 0.0842 0.2045 0.1068 0.1442 0.2417 0.1758 0.3205 0.4975 0.2877 0.5388 0.2299 0.2773 0.2921 0.3454 0.5207 0.5320 0.4652 0.4040 0.6285 1.2091 1.1930 1.1979 0.8940 1.0194 1.4087 0.6080 1.0857 1.2437 0.5443 1.5770 1.1897 1.0789 0.5618 0.7899 1.0445 0.5124 0.6157 1.0691 0.5591 1.2954 0.6766 0.6939 1.2665 0.6233 0.5556 2.4003 0.7163 1.0010 1.3258 1.4745 1.5181 0.8164 1.3673 2.8605 0.8685 1.2743 1.3028 0.7798 1.5842 0.8228 1.2414 1.4961 1.2102 1.3526 1.8732 1.4178 1.5437 1.6189 1.3863 1.2328 1.5476 2.9917 2.0234 2.7386 2.0520 0.8778 1.0917 1.1803 1.4239 1.4935 0.9671 0.9944 1.4023 1.8565 1.7920 1.2844 1.5518 1.2937 1.3460 1.2628 1.3690 1.4314 1.7979 1.4215 1.8466 1.8078 2.0396 4.6959 2.5406 1.6307 8.9234 2.7390 3.9873 1.4123 3.0694 2.0247 1.6911 1.3805 1.4073 1.4178 2.3755 1.5322 3.2770 9.0237 11.4909 9.1692 11.5291 8.8529 10.3970 14.3492 19.5147 5.0982 5.1532 5.1838 5.3686 5.4268 5.6823 5.8843 5.9251 5.9922 6.0131 6.1767 6.1447 6.2423 6.3041 6.2990 6.3024 6.3843 6.3792 6.4321 6.4569 6.4512 6.5049 6.5246 6.5407 6.5361 0.0106 0.1529 0.2550 2.9269 0.8095 0.6033 0.4891 0.7949 0.9643 1.5685 0.9176 3.7949 0.3451 8.2759 1.0670 1.8214 0.3098 0.9933 1.0102 2.7504 0.2426 0.9861 4.2761 2.1743 11.9885 13.9846 4.4325 1.3836 5.4022 3.9195 0.0086 1.1382 4.0558 0.4692 1.6530 2.8968 0.5856 6.5552 2.0207 3.1349 17.0088 3.3958 46.6552 0.0617 20.9565 0.5985 5.4425 27.2406 2.6274 0.0598 19.0668 38.3493 14.7111 30.5614 53.0340 49.6700 3.5672 68.6817 0.2306 26.6902 6.2029 2.8189 0.4699 0.0603 15.5698 0.0382 9.7946 76.8074 45.5457 20.2495 3.1136 19.3900 29.9167 6.0199 0.3516 0.4115 0.6579 52.9208 0.0002 2.5875 25.9921 3.8183 1.4910 8.9054 9.7198 7.2592 5.2386 5.4941 16.9648 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