Gaussian 09 GINC-KIMIK2101 CBGUSER 000123393 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 366.3305999999997 0 1 AuxInfo=1/0/N:28,13,27,24,25,11,19,22,23,21,8,12,9,10,6,7,18,20,15,14,26,17,16,4,3,5,2,1/E:(13,14)(15,16)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1/rA:57SO1NNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s6;s4s7;s8;s5s11;s4;s5;s5;s1s14;s1s15;s14;s15;s18;s16;s17;s20s21;s19;s22s24;s2s20;s26;s27;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s18;s19;s21;s22;s23;s24;s25;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23862.inp" -scrdir="/scratch/" chk=000123393.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000123393 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 32 16 14 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 1 1 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 26 27 27 27 28 28 28 16 17 26 6 7 8 9 10 13 12 14 15 9 29 30 10 31 32 11 33 34 35 36 37 38 12 39 40 41 42 43 44 45 16 18 17 19 21 22 20 46 24 47 23 26 23 48 25 49 50 25 51 52 27 28 53 54 55 56 57 1.7818 1.7817 1.2481 1.468 1.4679 1.4615 1.4679 1.468 1.4616 1.4687 1.4178 1.4179 1.5326 1.0986 1.0968 1.5325 1.0934 1.0983 1.5318 1.0979 1.0974 1.0969 1.0987 1.0987 1.0969 1.5282 1.0958 1.0892 1.098 1.0985 1.0956 1.096 1.0957 1.4089 1.4121 1.4089 1.4122 1.4063 1.4061 1.3975 1.0815 1.3975 1.0843 1.3865 1.4546 1.3908 1.0883 1.3908 1.0882 1.0863 1.3867 1.0861 1.0856 1.539 1.5207 1.0956 1.0955 1.095 1.0943 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 16 6 6 7 9 9 10 12 12 14 3 3 3 9 9 29 3 3 3 10 10 31 3 3 3 11 11 33 4 4 4 6 6 35 4 4 4 7 7 37 8 8 8 12 12 39 5 5 5 11 11 41 4 4 4 43 43 44 5 5 16 5 5 17 1 1 14 1 1 15 14 14 20 15 15 24 18 18 23 16 16 23 17 17 25 20 20 21 19 19 25 22 22 24 2 2 20 26 26 26 28 28 53 27 27 27 55 55 56 1 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 17 7 8 8 10 13 13 14 15 15 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 6 35 36 35 36 36 7 37 38 37 38 38 12 39 40 39 40 40 11 41 42 41 42 42 43 44 45 44 45 45 16 18 18 17 19 19 14 21 21 15 22 22 20 46 46 24 47 47 23 26 26 23 48 48 25 49 49 21 50 50 25 51 51 24 52 52 20 27 27 28 53 54 53 54 54 55 56 57 56 57 57 101.8252 110.4177 110.802 110.8102 110.4419 110.804 110.8084 117.4185 117.4039 125.1017 110.8537 110.8963 109.8052 109.6317 108.238 107.3132 110.8321 111.8283 111.1302 105.3296 109.8152 107.7008 111.9527 111.1024 109.2872 109.5684 107.7352 107.0143 110.8822 109.7459 110.8892 108.3129 109.6118 107.2964 110.8582 110.8699 109.6808 109.6799 108.3491 107.3026 114.5941 107.9511 110.3556 110.5663 108.899 103.946 110.7177 111.5374 110.7119 110.5835 110.1195 102.9292 110.5307 112.2552 110.5289 108.3329 106.6554 108.3404 121.0225 121.9773 116.9788 121.0289 121.9691 116.9806 122.4255 116.7641 120.7894 122.4185 116.771 120.7896 121.9877 119.6452 118.3574 121.9813 122.7639 115.2141 119.9833 120.049 119.9666 120.7403 120.8089 118.4508 120.751 120.8254 118.4236 119.5085 121.7245 118.7669 119.9839 119.9402 120.074 119.5017 120.2248 120.2735 120.7841 119.2761 119.9397 113.5435 108.5886 108.556 108.2081 108.2956 109.6047 110.9734 110.4063 110.9758 108.2616 107.8486 108.2686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 16 16 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 14 14 14 15 15 15 12 12 15 15 12 12 14 14 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 8 8 8 39 39 39 40 40 40 5 5 18 18 5 5 16 16 5 5 19 19 5 5 17 17 1 1 14 14 1 1 15 15 14 14 46 46 15 15 47 47 18 18 26 26 18 18 23 23 16 16 48 48 17 17 49 49 19 19 51 51 2 2 2 20 20 20 26 26 26 53 53 53 54 54 54 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 16 16 17 17 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 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 24 24 24 24 23 23 23 23 26 26 26 26 23 23 23 23 25 25 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 14 21 15 22 9 29 30 9 29 30 10 31 32 10 31 32 11 33 34 11 33 34 6 35 36 6 35 36 7 37 38 7 37 38 43 44 45 43 44 45 11 41 42 11 41 42 16 18 16 18 17 19 17 19 4 35 36 4 35 36 4 35 36 4 37 38 4 37 38 4 37 38 12 39 40 12 39 40 12 39 40 5 41 42 5 41 42 5 41 42 1 21 1 21 20 46 20 46 1 22 1 22 24 47 24 47 23 48 23 48 25 49 25 49 23 26 23 26 25 51 25 51 21 50 21 50 2 27 2 27 20 50 20 50 24 52 24 52 22 52 22 52 28 53 54 28 53 54 55 56 57 55 56 57 55 56 57 -18.5172 163.1412 18.5143 -163.1376 56.765 -65.2589 176.3124 179.9226 57.8987 -60.53 -56.8131 -174.0145 65.5918 -179.966 62.8327 -57.561 174.379 -62.7586 55.1033 -62.6904 60.172 178.0339 56.6614 176.2817 -65.352 179.8349 -60.5448 57.8216 -56.7082 65.3621 -176.3165 -179.8791 -57.8089 60.5125 177.4379 -61.4875 59.5955 -59.6004 61.4742 -177.4429 -90.2552 33.3429 147.321 86.7399 -149.662 -35.684 -162.3021 19.4279 20.959 -157.311 162.2993 -19.4326 -20.9614 157.3068 -56.9352 -177.41 65.8212 65.8247 -54.6501 -171.4189 -177.4179 62.1074 -54.6614 57.0312 -65.7314 177.4343 178.1501 55.3875 -61.4468 -66.136 171.1015 54.2671 -177.9898 -54.3207 58.6595 58.2822 -178.0487 -65.0685 -57.8042 65.8649 178.8451 -177.6963 58.1584 -54.9276 60.0437 -64.1016 -177.1877 -53.5679 -177.7132 69.2008 2.0687 -179.655 -179.5779 -1.3017 179.4202 -1.7295 1.0838 179.9341 -2.0663 179.6505 179.5823 1.2991 -179.4012 3.03 -1.0664 -178.6352 179.1273 -0.8689 0.7569 -179.2394 -179.1409 0.8575 -0.7642 179.2342 -0.2929 179.3099 -179.1574 0.4454 0.2707 -179.2208 178.0111 -1.4804 -0.3097 179.7855 -179.9128 0.1824 -179.5537 0.3966 0.0492 179.9994 0.08 179.9876 -179.9237 -0.0161 -0.0771 179.9931 179.9245 -0.0054 0.3213 -179.7489 179.8121 -0.2581 -0.7757 -121.1827 119.7193 179.2733 58.8663 -60.2316 60.0594 -179.8965 -59.8419 -179.3188 -59.2747 60.7798 -60.5825 59.4616 179.5162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 342 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= 26565 NPrTT= 133029 LenC2= 21523 LenP2D= 64072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 3.96D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00253 0.00349 0.00492 0.00663 0.00698 0.00874 0.00896 0.01013 0.01167 0.01312 0.01373 0.01420 0.01672 0.01741 0.01755 0.01780 0.01847 0.01887 0.01935 0.01964 0.01996 0.02058 0.02073 0.02106 0.02109 0.02183 0.02197 0.02204 0.02239 0.02240 0.02621 0.02823 0.03079 0.03302 0.03715 0.04155 0.04418 0.04565 0.04604 0.04803 0.04936 0.05237 0.05353 0.05456 0.05556 0.05620 0.05667 0.05722 0.05764 0.06147 0.06174 0.07093 0.07524 0.07779 0.08061 0.08901 0.08969 0.09040 0.09079 0.09124 0.09426 0.09522 0.09732 0.10019 0.12139 0.12671 0.12907 0.13030 0.14282 0.14506 0.15360 0.15919 0.15989 0.15994 0.15996 0.15999 0.16000 0.16001 0.16005 0.16017 0.16027 0.16068 0.16097 0.16161 0.16661 0.19220 0.20314 0.20380 0.21929 0.21995 0.22220 0.22439 0.22632 0.23452 0.23603 0.23862 0.24251 0.24277 0.24661 0.24901 0.25006 0.25153 0.26017 0.26325 0.27052 0.27898 0.28578 0.29163 0.29282 0.29962 0.30465 0.32970 0.33582 0.33775 0.33829 0.33836 0.33854 0.33901 0.33915 0.33982 0.33999 0.34028 0.34040 0.34076 0.34134 0.34168 0.34175 0.34211 0.34222 0.34250 0.34276 0.34292 0.34409 0.34536 0.34631 0.35007 0.35029 0.35081 0.35248 0.35270 0.35349 0.35644 0.35912 0.35978 0.36272 0.36506 0.36866 0.37636 0.39221 0.40323 0.41080 0.41423 0.41453 0.43477 0.43749 0.45105 0.45485 0.45947 0.46177 0.47263 0.47831 0.49202 0.56854 0.84076 RFO step: Lambda=-4.31617296D-08. 1 2 3 0.00114957 0.00000124 0.00000000 0.00000048 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 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 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2.12534 2.11536 2.04226 2.12806 2.11507 2.03997 2.11643 2.04731 2.11586 2.11109 2.04608 2.12272 2.13072 2.08547 2.06699 2.12079 2.09856 2.06383 2.08409 2.13148 2.06749 2.10790 2.07513 2.09996 2.10423 2.07887 2.09984 2.08474 2.07376 2.12468 2.10496 2.07851 2.09962 2.07270 2.09824 2.11223 2.10081 2.10500 2.07738 1.97459 1.89583 1.89217 1.92561 1.92682 1.84379 1.93605 1.92987 1.93437 1.89795 1.86692 1.89697 -0.49048 2.74094 0.49583 -2.73147 1.00883 -1.10203 3.10317 -3.06327 1.10906 -0.96893 -0.99999 -3.08950 1.11088 3.08566 0.99615 -1.08665 2.90263 -1.21449 0.81575 -1.20016 0.96591 2.99615 1.01024 3.10419 -1.10083 -3.06552 -0.97156 1.10660 -1.00424 1.10917 -3.09846 3.07090 -1.09888 0.97668 3.07759 -1.09787 1.01023 -1.01811 1.08962 -3.08547 -1.47736 0.66558 2.65507 1.49279 -2.64745 -0.65796 -2.87817 0.23991 0.44343 -2.72168 2.88530 -0.24197 -0.43632 2.71960 -1.01651 -3.10339 1.12376 1.12421 -0.96268 -3.01871 -3.10202 1.09428 -0.96175 1.00172 -1.14078 3.09006 3.09689 0.95438 -1.09796 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0.00017 0.00015 -0.00105 -0.00098 -0.00104 -0.00102 -0.00096 -0.00102 -0.00097 -0.00091 -0.00096 -0.00165 -0.00161 -0.00161 -0.00185 -0.00181 -0.00181 -0.00178 -0.00174 -0.00174 0.00005 0.00007 0.00006 0.00007 -0.00008 -0.00005 -0.00009 -0.00005 0.00017 0.00009 0.00013 0.00005 -0.00013 -0.00020 -0.00009 -0.00015 0.00000 -0.00003 -0.00002 -0.00004 -0.00005 0.00000 0.00002 0.00007 0.00004 -0.00001 0.00001 -0.00004 0.00005 0.00011 0.00012 0.00017 0.00002 -0.00003 0.00007 0.00002 -0.00032 -0.00013 -0.00037 -0.00018 -0.00003 0.00002 0.00000 0.00005 -0.00006 -0.00008 -0.00011 -0.00013 0.00002 0.00004 -0.00003 -0.00001 0.00029 0.00028 0.00032 0.00010 0.00010 0.00014 -0.00006 -0.00004 -0.00005 -0.00003 -0.00001 -0.00002 -0.00008 -0.00006 -0.00007 3.44592 3.46372 2.39525 2.80931 2.80824 2.79962 2.79968 2.79937 2.78746 2.80021 2.69917 2.69970 2.90356 2.11551 2.09094 2.90518 2.08730 2.11679 2.91653 2.12273 2.09627 2.09057 2.11755 2.11782 2.09069 2.93422 2.08715 2.08706 2.09032 2.08971 2.08797 2.11640 2.08790 2.69679 2.68529 2.69222 2.69246 2.66705 2.66081 2.68339 2.06021 2.66760 2.06306 2.67734 2.84048 2.65580 2.06967 2.67077 2.07018 2.06699 2.66374 2.06986 2.06784 2.90027 2.90651 2.09714 2.09765 2.08486 2.08778 2.08475 1.72996 1.91985 1.95171 1.97581 1.92575 1.96360 1.96257 2.06246 2.06269 2.14444 1.92852 1.94657 1.89499 1.89605 1.90965 1.88739 1.92957 1.90797 1.93878 1.89850 1.89962 1.88850 1.97058 1.95156 1.86937 1.91222 1.89654 1.85892 1.92484 1.89791 1.94718 1.90964 1.89791 1.88572 1.93072 1.94644 1.89737 1.89692 1.90723 1.88431 1.93277 1.88829 1.93620 1.93616 1.91414 1.85481 2.02305 1.87856 1.87954 1.90890 1.91435 1.85159 1.91449 1.97754 1.91439 1.88493 1.88475 1.88524 2.12533 2.11540 2.04223 2.12805 2.11510 2.03995 2.11642 2.04731 2.11588 2.11109 2.04608 2.12272 2.13072 2.08550 2.06697 2.12081 2.09856 2.06381 2.08411 2.13145 2.06750 2.10790 2.07515 2.09993 2.10423 2.07890 2.09981 2.08472 2.07377 2.12469 2.10495 2.07851 2.09964 2.07271 2.09822 2.11225 2.10079 2.10504 2.07735 1.97463 1.89585 1.89216 1.92558 1.92683 1.84375 1.93607 1.92987 1.93436 1.89796 1.86691 1.89697 -0.49048 2.74091 0.49572 -2.73150 1.00878 -1.10211 3.10317 -3.06330 1.10900 -0.96891 -1.00013 -3.08961 1.11077 3.08555 0.99607 -1.08674 2.90321 -1.21398 0.81626 -1.19959 0.96641 2.99664 1.01016 3.10413 -1.10097 -3.06577 -0.97180 1.10629 -1.00434 1.10906 -3.09858 3.07101 -1.09878 0.97677 3.07788 -1.09757 1.01050 -1.01798 1.08976 -3.08536 -1.47714 0.66574 2.65525 1.49321 -2.64710 -0.65759 -2.87795 0.24012 0.44344 -2.72168 2.88497 -0.24226 -0.43645 2.71952 -1.01635 -3.10322 1.12396 1.12434 -0.96254 -3.01854 -3.10190 1.09441 -0.96159 1.00195 -1.14055 3.09026 3.09712 0.95462 -1.09775 -1.13206 3.00862 0.95625 -2.92970 -0.80433 1.22377 1.16604 -2.99177 -0.96368 -0.85849 1.26688 -2.98821 3.13816 1.01133 -1.01257 1.04114 -1.08568 -3.10958 -1.00244 -3.12926 1.13002 0.10196 -3.13297 -3.01705 0.03121 -3.11687 0.02747 0.00228 -3.13657 -0.11311 3.11791 3.01470 -0.03747 3.12945 -0.01554 0.00154 3.13973 3.01093 -0.10933 -0.04088 3.12204 -3.01072 0.10686 0.04463 -3.12097 -0.02642 3.13254 3.11245 -0.01178 0.02777 -3.12833 -3.11049 0.01660 0.01725 -3.12720 -3.14107 -0.00234 3.12549 -0.01591 0.00110 -3.14029 0.01570 -3.12296 3.13565 -0.00300 -0.01425 3.12234 -3.13155 0.00505 -0.02127 3.12536 3.13501 -0.00155 -0.00495 -2.14935 2.13838 3.13645 0.99205 -1.00341 1.03551 -3.14049 -1.03568 -3.11985 -1.01267 1.09214 -1.08846 1.01872 3.12354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.005594 0.001150 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.515234e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 26 27 27 27 28 28 28 16 17 26 6 7 8 9 10 13 12 14 15 9 29 30 10 31 32 11 33 34 35 36 37 38 12 39 40 41 42 43 44 45 16 18 17 19 21 22 20 46 24 47 23 26 23 48 25 49 50 25 51 52 27 28 53 54 55 56 57 1.8235 1.8329 1.2675 1.4866 1.4861 1.4815 1.4815 1.4814 1.4751 1.4818 1.4284 1.4286 1.5365 1.1195 1.1065 1.5374 1.1046 1.1202 1.5434 1.1233 1.1093 1.1063 1.1206 1.1207 1.1064 1.5527 1.1045 1.1044 1.1062 1.1058 1.1049 1.12 1.1049 1.4271 1.421 1.4247 1.4248 1.4113 1.408 1.42 1.0902 1.4116 1.0917 1.4168 1.5031 1.4054 1.0952 1.4133 1.0955 1.0938 1.4096 1.0953 1.0943 1.5348 1.5381 1.1098 1.11 1.1033 1.1048 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 16 6 6 7 9 9 10 12 12 14 3 3 3 9 9 29 3 3 3 10 10 31 3 3 3 11 11 33 4 4 4 6 6 35 4 4 4 7 7 37 8 8 8 12 12 39 5 5 5 11 11 41 4 4 4 43 43 44 5 5 16 5 5 17 1 1 14 1 1 15 14 14 20 15 15 24 18 18 23 16 16 23 17 17 25 20 20 21 19 19 25 22 22 24 2 2 20 26 26 26 28 28 53 27 27 27 55 55 56 1 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 17 7 8 8 10 13 13 14 15 15 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 6 35 36 35 36 36 7 37 38 37 38 38 12 39 40 39 40 40 11 41 42 41 42 42 43 44 45 44 45 45 16 18 18 17 19 19 14 21 21 15 22 22 20 46 46 24 47 47 23 26 26 23 48 48 25 49 49 21 50 50 25 51 51 24 52 52 20 27 27 28 53 54 53 54 54 55 56 57 56 57 57 99.1185 109.9998 111.827 113.2031 110.3384 112.5127 112.4497 118.1723 118.1814 122.8658 110.4945 111.5341 108.5741 108.6333 109.4142 108.1416 110.5595 109.3164 111.0803 108.7775 108.8396 108.2057 112.902 111.8163 107.1062 109.5675 108.6628 106.5088 110.2829 108.744 111.5655 109.4139 108.7404 108.0464 110.625 111.5215 108.7121 108.6849 109.2733 107.9635 110.7437 108.1793 110.943 110.9351 109.6666 106.2781 115.9088 107.6344 107.6897 109.3761 109.684 106.0866 109.6933 113.3074 109.6876 107.996 107.9867 108.0157 121.773 121.2014 117.0127 121.929 121.1844 116.8818 121.2626 117.3021 121.2299 120.9567 117.2318 121.623 122.0811 119.4887 118.43 121.5123 120.2388 118.2487 119.4095 122.125 118.4582 120.7736 118.8963 120.3187 120.5633 119.1102 120.312 119.4467 118.8178 121.7353 120.6054 119.0901 120.2993 118.757 120.2205 121.0218 120.3675 120.6075 119.025 113.1358 108.6231 108.4135 110.3293 110.3984 105.6411 110.9272 110.5735 110.8313 108.7444 106.9668 108.6885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 16 16 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 14 14 14 15 15 15 12 12 15 15 12 12 14 14 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 8 8 8 39 39 39 40 40 40 5 5 18 18 5 5 16 16 5 5 19 19 5 5 17 17 1 1 14 14 1 1 15 15 14 14 46 46 15 15 47 47 18 18 26 26 18 18 23 23 16 16 48 48 17 17 49 49 19 19 51 51 2 2 2 20 20 20 26 26 26 53 53 53 54 54 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 27 27 27 27 27 27 27 27 16 16 17 17 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 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 24 24 24 24 23 23 23 23 26 26 26 26 23 23 23 23 25 25 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 28 28 14 21 15 22 9 29 30 9 29 30 10 31 32 10 31 32 11 33 34 11 33 34 6 35 36 6 35 36 7 37 38 7 37 38 43 44 45 43 44 45 11 41 42 11 41 42 16 18 16 18 17 19 17 19 4 35 36 4 35 36 4 35 36 4 37 38 4 37 38 4 37 38 12 39 40 12 39 40 12 39 40 5 41 42 5 41 42 5 41 42 1 21 1 21 20 46 20 46 1 22 1 22 24 47 24 47 23 48 23 48 25 49 25 49 23 26 23 26 25 51 25 51 21 50 21 50 2 27 2 27 20 50 20 50 24 52 24 52 22 52 22 52 28 53 54 28 53 54 55 56 57 55 56 57 55 56 -28.1024 157.0441 28.4088 -156.5018 57.8015 -63.1416 177.7986 -175.5124 63.5445 -55.5153 -57.2953 -177.0156 63.6488 176.7952 57.075 -62.2606 166.3082 -69.5851 46.739 -68.7643 55.3424 171.6665 57.8822 177.857 -63.073 -175.6413 -55.6665 63.4034 -57.539 63.5506 -177.5287 175.9493 -62.9611 55.9596 176.3329 -62.9033 57.8817 -58.3333 62.4306 -176.7844 -84.6466 38.1351 152.1245 85.5305 -151.6879 -37.6985 -164.9069 13.7456 25.4067 -155.9408 165.3153 -13.8638 -24.9992 155.8217 -58.2415 -177.8113 64.3867 64.4125 -55.1573 -172.9593 -177.7325 62.6977 -55.1044 57.3945 -65.3618 177.0473 177.4385 54.6822 -62.9087 -64.8722 172.3715 54.7806 -167.7993 -46.0284 70.176 66.8681 -171.361 -55.1566 -49.1319 72.639 -171.1565 179.8978 58.0376 -57.9239 59.7594 -62.1009 -178.0623 -57.3332 -179.1934 64.8451 5.839 -179.5097 -172.8673 1.7841 -178.5787 1.5766 0.1355 -179.7092 -6.4904 178.6378 172.7222 -2.1495 179.312 -0.879 0.0931 179.9021 172.5137 -6.2624 -2.3416 178.8822 -172.4986 6.1229 2.5559 -178.8227 -1.5166 179.4814 178.3297 -0.6723 1.588 -179.246 -178.2247 0.9413 0.9874 -179.1735 -179.9739 -0.1349 179.0953 -0.9039 0.0842 -179.9151 0.9012 -178.933 179.6599 -0.1743 -0.8133 178.9017 -179.4182 0.2969 -1.2195 179.0678 179.6246 -0.0881 -0.2999 -123.1648 122.5015 179.6993 56.8344 -57.4992 59.3337 -179.9348 -59.3373 -178.7526 -58.0212 62.5763 -62.3593 58.3721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 366.3305999999997 AuxInfo=1/0/N:28,13,27,24,25,11,19,22,23,21,8,12,9,10,6,7,18,20,15,14,26,17,16,4,3,5,2,1/E:(13,14)(15,16)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1/rA:57SO1NNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s6;s4s7;s8;s5s11;s4;s5;s5;s1s14;s1s15;s14;s15;s18;s16;s17;s20s21;s19;s22s24;s2s20;s26;s27;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s18;s19;s21;s22;s23;s24;s25;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1699015 0.1021545 0.0674347 -9.97528 -9.96674 -9.96534 -9.95010 -9.94543 -9.94451 -9.92404 -9.91691 -9.91586 -9.91476 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-0.01193 -0.00010 0.00079 0.00009 0.00098 -0.04188 -0.01569 0.00707 -0.04634 0.02631 -0.06028 -0.00978 0.01319 0.05657 0.10339 -0.13047 -0.51862 -0.20145 0.28005 0.13060 -0.24877 -0.04040 0.03910 -0.11276 -0.02973 -0.16755 -0.16885 -0.01502 0.01572 -0.05516 -0.05203 0.09885 0.00619 -0.04461 -0.02420 0.38869 -0.19754 0.35917 -0.35453 -0.47452 0.15522 0.08355 -0.21419 -0.22707 1.27541 0.65049 -0.51980 0.16221 0.71498 -1.32377 0.22373 0.21079 0.19451 -0.15955 -0.09675 -0.17473 -0.04594 -0.08889 -0.12703 0.24154 -0.09123 -0.12588 -0.06441 -0.16058 -0.02844 -0.14295 -0.03207 0.09990 -0.03429 0.13648 0.06739 0.05037 -0.13297 -0.02130 0.00073 -0.22952 -0.17718 -0.02645 -0.08979 0.04048 -0.22145 0.05325 0.09365 0.22441 -0.05806 0.17529 -0.08042 0.07158 0.16958 -0.14198 -0.04742 -0.14365 0.12441 0.00275 -0.13029 0.01661 0.06952 -0.00007 0.01704 0.09930 0.08977 -0.05448 0.02311 0.05824 -0.06500 0.15363 -0.20637 0.14547 -0.22624 -0.28454 -0.23225 -0.28215 0.06263 -0.37656 -0.12841 0.10058 0.13242 -0.26890 -0.32707 -0.07789 0.23367 -0.20682 0.21471 0.01618 -0.08248 0.00178 0.00153 0.01738 0.08101 -0.66376 -0.31610 -0.04362 -0.04551 0.05103 -0.00584 -0.05518 -0.07999 -0.08447 -0.08087 -0.14866 0.04995 -0.06114 0.12243 -0.14958 0.11724 0.09825 -0.30037 -0.18488 -0.04078 0.06012 0.03587 -0.03442 0.11593 0.02676 0.13881 0.50915 -1.03217 -0.19156 0.32207 -0.07306 0.21129 0.29957 0.33019 -0.36714 -0.52068 0.01283 0.01769 0.15984 0.33703 -0.17195 -0.10546 0.01700 0.08037 0.03458 0.06553 -0.15520 0.00462 0.03963 -1.26186 -0.54663 1.48387 -0.25714 0.89794 0.17659 -0.25696 0.05786 0.16797 0.09301 -0.36722 0.05155 -0.05080 0.02946 -0.47983 0.48392 0.24805 0.22991 0.08896 -0.02345 -0.23990 -0.03561 -0.25609 -0.00554 -0.16310 0.06601 0.24359 -0.07414 0.04191 0.19121 -0.04805 -0.10041 0.02499 -0.08792 0.17422 -0.00720 -0.01227 -0.01523 -0.02012 -0.02675 -0.02027 -0.00092 0.00431 0.00235 0.00673 0.02760 -0.08799 -0.00419 0.00999 0.03503 0.01668 -0.00970 0.02179 0.00102 0.11317 0.00110 -0.01183 0.00012 0.00205 -0.01197 0.00043 0.00698 -0.00058 -0.00101 0.00270 0.01231 -0.00386 1 S 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 N 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 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 3.8341 -3.2020 1.2997 5.1616 -174.4788 -186.2914 -173.9489 15.0029 -0.3185 7.7865 3.7609 -8.0517 4.2908 15.0029 -0.3185 7.7865 30.5298 -165.2577 9.4542 67.5262 1.5338 -40.6884 26.2558 15.3247 10.9400 -8.1460 -12209.2122 -7821.0497 -821.6226 122.6380 -46.0051 352.3800 193.2338 -6.7522 -33.3867 -3540.0208 -2212.6167 -1428.0972 93.3713 -3.8522 -82.0072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.3305999999997 AuxInfo=1/0/N:28,13,27,24,25,11,19,22,23,21,8,12,9,10,6,7,18,20,15,14,26,17,16,4,3,5,2,1/E:(13,14)(15,16)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1/rA:57SO1NNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s6;s4s7;s8;s5s11;s4;s5;s5;s1s14;s1s15;s14;s15;s18;s16;s17;s20s21;s19;s22s24;s2s20;s26;s27;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s18;s19;s21;s22;s23;s24;s25;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1732641 0.0964310 0.0650970 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= 326 326 326 327 327 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 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= 26565 NPrTT= 133029 LenC2= 21361 LenP2D= 63327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 4.36D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 326 326 326 326 326 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1529.15197568038 -1528.42054752368 0.731428156701 -1528.55150283918 -0.130955315500 -1529.49571007241 -0.944207233222 -1529.69502340593 -0.199313333526 -1529.71156513919 -0.016541733254 -1529.73388172330 -0.022316584114 -1529.73503007107 -0.001148347770 -1529.73523451529 -0.000204444217 -1529.73525227828 -0.000017762990 -1529.73525557814 -0.000003299865 -1529.73523966185 0.000015916296 -1529.73523988269 -0.000000220840 -1529.73523984342 0.000000039265 -1529.73524035942 -0.000000516002 -1529.73524039214 -0.000000032721 -1529.73524039335 -0.000000001210 -1529.73524039356 -0.000000000208 -1529.73524039356 -0.000000000002 -1529.73524039 19 1.524421498104e+03 -8.988908204618e+03 3.228690522303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1823163940. IVT= 382656 IEndB= 382656 NGot= 2818572288 MDV= 1016299137 LenX= 1016299137 LenY= 1016178980 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 60031 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.50845419e+00 -1.25975382e+00 5.11333633e-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 16 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025721715 -0.003861871 0.002041609 -0.017823939 0.023389776 -0.009569958 -0.005201886 0.004550685 -0.004609981 0.004889783 -0.005345642 0.002542999 0.000596965 0.002760315 0.016603002 0.005438886 0.007801867 -0.006477715 0.007797336 0.004845992 -0.015399677 -0.014240995 0.005656374 -0.003209266 -0.001989181 -0.005260372 0.009785269 -0.000859962 -0.007644690 0.009054868 0.006870952 0.005591778 -0.002116272 0.008503526 0.000075091 0.000161016 0.007236366 -0.007567151 0.003807142 0.005005858 -0.004097701 -0.003754589 0.000246537 0.006690217 -0.003574732 -0.005249733 0.006297576 -0.005023135 0.003372412 -0.013037337 -0.004198320 0.006297601 -0.013210027 0.006852277 0.009590489 -0.000919241 0.006662086 0.008955019 -0.003380873 0.005790984 -0.002878427 -0.004128473 -0.001473749 -0.009148643 0.006173233 -0.002320950 -0.021064662 -0.000106691 -0.007062812 0.007325523 -0.001400388 0.003248353 -0.002419611 -0.015633703 -0.004175094 0.021866103 0.010727665 0.006402460 -0.005733386 0.001829209 -0.002973413 -0.001711304 0.004843838 -0.000945482 0.005742994 -0.009465188 0.007613918 -0.003717455 0.005167921 0.002830097 -0.008209567 0.000532698 -0.000623512 0.004608876 -0.010791151 0.007278432 0.002891705 -0.012288928 0.010398041 0.001844674 0.006434867 0.004524188 0.006291887 0.000061251 0.002348507 -0.005070801 0.011123462 -0.006682675 -0.006115933 0.009682318 -0.007841173 0.003276204 -0.005148005 -0.002693694 -0.001349354 0.006334698 -0.002542449 0.000453073 -0.008112671 -0.003005319 -0.005901181 0.006757880 -0.001253723 -0.001263161 -0.008548916 -0.000196078 -0.000151302 -0.005305664 -0.003708004 -0.001498282 0.011018557 -0.010153219 0.004271099 0.002544231 0.004060042 0.005605197 -0.000026414 0.001040219 0.003457995 0.007089551 0.001707548 -0.003780171 -0.004641703 -0.001209832 -0.005942296 0.002000621 -0.001493686 0.001046524 0.006996013 -0.000464149 0.005393567 -0.002669850 0.000767098 -0.001933050 -0.005793448 -0.001719759 0.005301423 -0.008714478 -0.000611491 0.002902000 -0.007630473 0.006145487 -0.003588996 0.004076918 0.001708859 0.006825661 0.000616735 0.002263584 -0.001341247 0.003059708 -0.004554178 0.025721715 0.007020788 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1529.75491691894 -1529.75494461787 -0.000027698931 -1529.75494458824 0.000000029624 -1529.75494478204 -0.000000193796 -1529.75494479549 -0.000000013448 -1529.75494480388 -0.000000008392 -1529.75494480430 -0.000000000425 -1529.75494480435 -0.000000000044 -1529.75494480432 0.000000000025 -1529.75494480 9 1.522892787971e+03 -8.915953391095e+03 3.193212403041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1823163940. IVT= 382656 IEndB= 382656 NGot= 2818572288 MDV= 1016299137 LenX= 1016299137 LenY= 1016178980 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 60031 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 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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 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 1 S 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 N 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 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74105 1.22732 0.97836 1.00649 1.08190 0.88157 1.79607 1.78905 1.81034 0.21118 0.21190 0.20915 0.67139 0.58518 0.85050 0.52641 0.28050 0.91156 1.13254 0.85915 0.97604 0.86759 1.23439 1.15863 0.97066 0.37471 0.30459 0.34705 1.15943 0.83084 0.83243 0.76007 0.93105 1.07651 0.99591 0.09560 0.22938 0.16548 1.15941 0.83091 0.83463 0.73043 0.93145 1.07538 1.00188 0.08070 0.24839 0.17063 1.15909 0.83114 0.80561 0.76119 1.01358 0.94162 1.13909 0.21510 0.03303 0.34728 1.17433 0.81415 0.73247 0.62358 0.84486 0.91482 0.87116 0.07533 0.17055 0.13684 1.17432 0.81416 0.73137 0.63202 0.90862 0.85162 0.87532 0.10519 0.13904 0.11528 1.17434 0.81418 0.73056 0.62618 0.83262 0.92493 0.86825 0.03094 0.21037 0.11806 1.17434 0.81416 0.73174 0.63038 0.90565 0.85352 0.87157 0.14117 0.14065 0.11637 1.17434 0.81417 0.73150 0.63337 0.84293 0.91583 0.87220 0.08310 0.18166 0.14038 1.17426 0.81414 0.72306 0.63527 0.84910 0.93443 0.88664 0.04985 0.21855 0.13017 1.17430 0.81419 0.72827 0.68988 0.79231 0.96424 0.87998 0.05166 0.27929 0.13662 1.17430 0.81433 0.73529 0.68223 0.85131 0.92596 0.89806 0.13537 0.21120 0.18611 1.17434 0.81391 0.75851 0.31467 0.89328 0.86994 0.81922 -0.22983 -0.12927 0.16563 1.17436 0.81399 0.76185 0.30589 0.92623 0.83315 0.81868 -0.27942 -0.02843 0.16974 1.17438 0.81386 0.73816 0.69488 0.89128 0.86357 0.83106 0.04829 0.08604 0.25195 1.17436 0.81390 0.73639 0.67971 0.85291 0.89372 0.84681 -0.01077 0.09489 0.25773 1.17429 0.81383 0.74301 0.59955 0.93318 0.90180 0.80400 0.18534 0.06176 0.26781 1.17432 0.81407 0.74938 0.52321 0.91759 0.90804 0.80865 0.17493 -0.00800 0.26524 1.17436 0.81380 0.75095 0.48534 0.90947 0.89759 0.80053 -0.18405 -0.18035 0.18190 1.17436 0.81404 0.75051 0.55025 0.93264 0.90468 0.78641 0.18921 -0.03655 0.21475 1.17437 0.81407 0.75292 0.53775 0.93793 0.89650 0.78311 0.17627 -0.01931 0.21982 1.17437 0.81401 0.75272 0.56631 0.90965 0.93776 0.76596 0.11265 0.16110 0.21418 1.17440 0.81411 0.75323 0.54110 0.92091 0.91638 0.77074 0.05731 0.08794 0.22621 1.17439 0.81418 0.75302 0.52645 0.90081 0.92686 0.78562 -0.00826 0.14187 0.23666 1.17465 0.81372 0.78977 0.37468 0.89257 0.87655 0.68170 0.09077 0.03755 0.17173 1.17425 0.81417 0.72436 0.64232 0.87082 0.89846 0.91150 0.14447 0.11781 0.18588 1.17423 0.81435 0.72346 0.69571 0.91504 0.86061 0.93244 0.20175 0.13084 0.23874 0.50959 0.30152 0.51579 0.28089 0.51746 0.27615 0.50929 0.30482 0.51055 0.31119 0.51583 0.28296 0.51519 0.27816 0.50912 0.30436 0.50901 0.30374 0.51516 0.27674 0.51291 0.25215 0.51673 0.24528 0.51479 0.24395 0.51417 0.23858 0.51306 0.26374 0.50871 0.30274 0.51306 0.26403 0.52034 0.22060 0.51904 0.24007 0.51375 0.23882 0.51402 0.24094 0.50895 0.20701 0.51588 0.25562 0.51513 0.25027 0.50821 0.25708 0.50848 0.26440 0.50889 0.26035 0.51095 0.28162 0.50885 0.25957 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 S O N 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.230083 -0.225351 -0.076702 -0.063802 -0.246728 -0.358093 -0.346947 -0.330453 -0.379538 -0.389464 -0.415473 -0.510744 -0.614152 0.549601 0.503956 -0.393475 -0.339648 -0.484562 -0.327436 0.350472 -0.280292 -0.273447 -0.408707 -0.262325 -0.251596 0.096293 -0.484028 -0.687171 0.188888 0.203316 0.206387 0.185889 0.178260 0.201208 0.206653 0.186520 0.187250 0.208104 0.234939 0.237985 0.241258 0.247252 0.223205 0.188550 0.222905 0.259063 0.240891 0.247427 0.245035 0.284043 0.228501 0.234599 0.234705 0.227117 0.230758 0.207436 0.231582 0.00000 1.62010691e+00 -1.24057616e+00 4.49790422e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1179 -3.1532 1.1433 5.3110 -174.0569 -184.6335 -176.0050 14.2021 0.1008 7.3082 4.1749 -6.4017 2.2268 14.2021 0.1008 7.3082 41.0726 -161.1830 -12.1767 66.3609 8.9392 -48.4830 38.4705 16.8597 7.1650 -10.7488 -12844.4109 -7879.6298 -792.9945 -332.6045 46.8264 -128.2527 343.0190 99.6092 126.7503 -3552.8535 -2329.2334 -1466.0239 139.1502 41.2685 -240.6128 0 -1529.7549448 4.649E-9 1.364E-5 3.1039174,-4.7595169,1.6555994,10.558921,0.074913,5.4334327 C01 [X(C23H29N3O1S1)] 1.6201069 -1.2405762 0.4497904 @ -0.000000991 0.000004619 -0.000010705 0.000010913 -0.000030330 -0.000003458 -0.000008244 -0.000008551 0.000004571 -0.000001497 -0.000022893 0.000006235 -0.000005655 -0.000007947 -0.000022546 0.000018115 0.000003523 0.000023587 -0.000019785 -0.000009640 0.000034768 0.000040168 0.000013027 0.000000742 -0.000010162 0.000024841 -0.000005516 -0.000004558 0.000008172 -0.000026478 0.000009252 0.000006749 -0.000023530 -0.000043240 -0.000003671 0.000024660 0.000003374 0.000018421 -0.000012104 -0.000001806 -0.000036357 0.000011099 -0.000023458 0.000037535 0.000004311 0.000032844 -0.000004025 0.000015508 0.000041456 0.000004552 0.000017944 -0.000007857 0.000045824 -0.000013152 -0.000002368 -0.000021309 -0.000005347 0.000012652 -0.000025106 -0.000010728 -0.000008900 0.000015969 -0.000000577 -0.000008188 -0.000022270 0.000000411 -0.000006070 -0.000006353 -0.000006224 0.000014207 0.000006463 -0.000002025 -0.000004041 0.000013159 -0.000004778 -0.000014427 0.000015082 0.000026795 -0.000016124 0.000014702 -0.000007348 0.000007496 -0.000020541 0.000007275 -0.000011840 0.000013932 -0.000010877 0.000001006 -0.000009057 -0.000001775 0.000004451 -0.000003232 0.000007874 -0.000006600 0.000017924 -0.000014829 -0.000010415 0.000010226 -0.000008346 -0.000002587 -0.000005695 -0.000004802 -0.000007606 0.000000415 -0.000009064 0.000010184 -0.000012697 0.000014123 0.000007107 -0.000012149 0.000011990 -0.000000896 0.000014698 0.000003247 -0.000016988 -0.000017389 -0.000007156 0.000016332 0.000012361 0.000003791 0.000013017 -0.000008369 -0.000000819 -0.000000159 -0.000000499 -0.000010778 -0.000004150 0.000008653 0.000008757 0.000003470 -0.000008885 0.000015251 -0.000005861 -0.000002034 -0.000002278 0.000005586 0.000000400 -0.000003287 0.000000171 -0.000007084 -0.000005139 0.000004576 0.000000642 -0.000003218 0.000011120 -0.000005632 -0.000004385 -0.000001734 -0.000004054 0.000001971 -0.000001492 0.000003097 0.000003980 -0.000000343 0.000001704 0.000002922 0.000007151 -0.000001619 -0.000001936 0.000000187 0.000000279 -0.000004626 0.000000600 0.000001768 -0.000003072 -0.000016112 -0.000001814 -0.000003550 -0.000001280 0.000000467 0.000002642 366.3305999999997 AuxInfo=1/0/N:28,13,27,24,25,11,19,22,23,21,8,12,9,10,6,7,18,20,15,14,26,17,16,4,3,5,2,1/E:(13,14)(15,16)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1/rA:57SO1NNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s6;s4s7;s8;s5s11;s4;s5;s5;s1s14;s1s15;s14;s15;s18;s16;s17;s20s21;s19;s22s24;s2s20;s26;s27;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s18;s19;s21;s22;s23;s24;s25;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000123393 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C23H29N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 366.3305999999997 0 1 AuxInfo=1/0/N:28,13,27,24,25,11,19,22,23,21,8,12,9,10,6,7,18,20,15,14,26,17,16,4,3,5,2,1/E:(13,14)(15,16)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1/rA:57SO1NNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s6;s4s7;s8;s5s11;s4;s5;s5;s1s14;s1s15;s14;s15;s18;s16;s17;s20s21;s19;s22s24;s2s20;s26;s27;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s18;s19;s21;s22;s23;s24;s25;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5393.inp" -scrdir="/scratch/" chk=000123393-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 000123393 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 32 16 14 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 1 1 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| 0.000316 0.000068 0.096332 0.022887 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.611249e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2670.0932925204 346 800 346 106 106 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 C23H29N3OS 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 0 366.3305999999997 AuxInfo=1/0/N:28,13,27,24,25,11,19,22,23,21,8,12,9,10,6,7,18,20,15,14,26,17,16,4,3,5,2,1/E:(13,14)(15,16)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1/rA:57SO1NNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s6;s4s7;s8;s5s11;s4;s5;s5;s1s14;s1s15;s14;s15;s18;s16;s17;s20s21;s19;s22s24;s2s20;s26;s27;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s18;s19;s21;s22;s23;s24;s25;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1732641 0.0964310 0.0650970 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= 26565 NPrTT= 133029 LenC2= 21361 LenP2D= 63327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 4.36D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 326 326 326 326 326 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1529.21820596533 -1528.49470204006 0.723503925266 -1528.26479484119 0.229907198870 -1529.53193896536 -1.267144124166 -1529.70003157464 -0.168092609280 -1529.73415650529 -0.034124930648 -1529.75255053274 -0.018394027451 -1529.75402052492 -0.001469992179 -1529.75444825136 -0.000427726440 -1529.75446878351 -0.000020532156 -1529.75447955890 -0.000010775390 -1529.75472678021 -0.000247221308 -1529.75473847000 -0.000011689788 -1529.75473052811 0.000007941893 -1529.75474042173 -0.000009893620 -1529.75474081302 -0.000000391294 -1529.75474082379 -0.000000010770 -1529.75474082394 -0.000000000153 -1529.75474082410 -0.000000000154 -1529.75474082416 -0.000000000067 -1529.75474082 20 1.522893983928e+03 -8.915955258740e+03 3.193213241468e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 382540 IEndB= 382540 NGot= 939524096 MDV= 939278259 LenX= 939278259 LenY= 939158102 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= 939523176 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= 670000000 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= 2.54D-14 1.00D-09 XBig12= 1.00D+03 1.33D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 2.42D+02 2.14D+00. 171 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.82D+00 1.91D-01. 171 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 1.11D-03 2.61D-03. 99 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 1.47D-07 2.80D-05. 7 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 2.25D-11 2.81D-07. 2 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 4.42D-15 5.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 792 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 308.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.059 34.847 406.231 18.888 1.691 177.325 586.669 54.445 785.581 58.433 -10.341 308.411 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12003.800S 2017-08-27T10:46:52.000+02:00 -88.10740 -18.74744 -14.05013 -13.99582 -13.99064 -9.98347 -9.96931 -9.96698 -9.95234 -9.95083 -9.94691 -9.93236 -9.92176 -9.92130 -9.92063 -9.91996 -9.91979 -9.91936 -9.91815 -9.91727 -9.91547 -9.91449 -9.91223 -9.91079 -9.90958 -9.90840 -9.90629 -9.88124 -7.70914 -5.73214 -5.72740 -5.71831 -0.94194 -0.89740 -0.86210 -0.82540 -0.79629 -0.79152 -0.74503 -0.72261 -0.70834 -0.70360 -0.69291 -0.68942 -0.67580 -0.66198 -0.63970 -0.61880 -0.59556 -0.58559 -0.57543 -0.57276 -0.55942 -0.55065 -0.54121 -0.52242 -0.51011 -0.49335 -0.47401 -0.46212 -0.44963 -0.44037 -0.43932 -0.43646 -0.42158 -0.41727 -0.41624 -0.41387 -0.41185 -0.41084 -0.40478 -0.39840 -0.39674 -0.38819 -0.38630 -0.37720 -0.36679 -0.35939 -0.35543 -0.35397 -0.35171 -0.34626 -0.34036 -0.33345 -0.33243 -0.32824 -0.32553 -0.32418 -0.31712 -0.31263 -0.30973 -0.30916 -0.30654 -0.29888 -0.29744 -0.29436 -0.29090 -0.28101 -0.27143 -0.24004 -0.23855 -0.20927 -0.19794 -0.17329 -0.16673 -0.16560 -0.09187 -0.05374 -0.04659 -0.03205 -0.00538 0.00449 0.02185 0.05202 0.06227 0.07654 0.08021 0.08420 0.08948 0.09210 0.09251 0.09798 0.10139 0.10810 0.11093 0.11203 0.11988 0.12331 0.12694 0.12892 0.13233 0.13730 0.14159 0.14292 0.14413 0.14753 0.15524 0.15566 0.16078 0.16260 0.16697 0.17044 0.17375 0.17438 0.17858 0.18306 0.18601 0.18886 0.19128 0.19507 0.19636 0.19878 0.20071 0.20730 0.21078 0.21409 0.21756 0.21894 0.22171 0.22846 0.23221 0.24289 0.24640 0.25118 0.25360 0.25842 0.26685 0.27027 0.27545 0.27636 0.28048 0.28242 0.28896 0.29248 0.30245 0.30796 0.31286 0.31517 0.31749 0.32219 0.32632 0.33107 0.33892 0.33991 0.34496 0.34655 0.34817 0.35153 0.35285 0.35664 0.35811 0.36322 0.36545 0.37055 0.37323 0.37956 0.38372 0.38688 0.38911 0.39322 0.39639 0.39901 0.40371 0.40540 0.41659 0.42066 0.42457 0.42565 0.43623 0.44201 0.44649 0.45258 0.45839 0.46256 0.46397 0.47515 0.47669 0.48468 0.48909 0.49382 0.50230 0.51230 0.52497 0.53186 0.53966 0.54610 0.55754 0.56762 0.57356 0.58405 0.58743 0.59486 0.60902 0.60996 0.61335 0.62941 0.64460 0.65530 0.66512 0.67061 0.67850 0.68557 0.71233 0.73488 0.74409 0.75062 0.76292 0.77537 0.78451 0.81770 0.82161 0.83547 0.84487 0.84960 0.86641 0.87464 0.88710 0.89276 0.89885 0.91076 0.91590 0.91893 0.93054 0.93619 0.94998 0.95399 0.96105 0.97028 0.97441 0.98787 0.98957 1.00024 1.00500 1.01433 1.02867 1.04156 1.04919 1.06002 1.06469 1.07357 1.08088 1.08972 1.09644 1.10492 1.10782 1.12569 1.13555 1.14504 1.14886 1.15022 1.15773 1.15950 1.18042 1.19300 1.19589 1.21160 1.22274 1.22548 1.23458 1.25402 1.25775 1.28445 1.33372 1.34381 1.36510 1.41695 1.43754 1.48285 1.49472 1.50169 1.53238 1.60358 1.62111 1.67758 5.11501 5.15411 5.27014 7.52327 22.28448 22.32213 22.48277 22.52346 22.53180 22.54430 22.56617 22.57291 22.57348 22.57751 22.59002 22.60438 22.62825 22.63922 22.65554 22.66081 22.66828 22.67376 22.68423 22.69891 22.73102 22.77649 22.79760 31.52636 31.54514 31.55466 41.55094 191.79557 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 S O N 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.230160 -0.225329 -0.076350 -0.063534 -0.246738 -0.357960 -0.347294 -0.330454 -0.379864 -0.389253 -0.415634 -0.510405 -0.614209 0.549620 0.504165 -0.393707 -0.339929 -0.484257 -0.327287 0.350490 -0.280402 -0.273473 -0.408763 -0.262359 -0.251630 0.096223 -0.484007 -0.687206 0.188835 0.203278 0.206369 0.185883 0.178268 0.201206 0.206677 0.186521 0.187168 0.208070 0.234952 0.237956 0.241199 0.247193 0.223208 0.188542 0.222909 0.258995 0.240841 0.247436 0.245058 0.284050 0.228505 0.234624 0.234707 0.227124 0.230765 0.207445 0.231599 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 S O N 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 0.230160 -0.225329 -0.076350 -0.063534 -0.246738 0.034154 0.044958 0.049020 0.013335 0.005984 0.057274 -0.022012 0.020450 0.549620 0.504165 -0.393707 -0.339929 -0.225262 -0.086446 0.350490 -0.032966 -0.028415 -0.124713 -0.033854 -0.017006 0.096223 -0.022176 -0.017396 0.00000 1.33101554e+00 -1.55227180e+00 4.29299194e-01 3.41058927e+02 3.48466115e+01 4.06230952e+02 1.88881226e+01 1.69148849e+00 1.77324748e+02 -25.1175 -5.3235 -3.2431 -0.0017 0.0007 0.0013 4.9170 10.0745 19.0144 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 -21.7904 9.0079 18.8933 35.8415 39.8134 52.6665 71.0976 81.4649 87.0210 94.0479 119.6794 129.8229 146.5935 184.1723 196.5202 209.6125 217.0201 223.4573 238.7615 242.2930 255.7122 260.8336 270.3400 304.1027 314.5518 329.6658 341.7119 359.4321 364.3602 388.5421 412.7881 413.3693 435.7328 446.7183 455.7032 463.1486 477.6397 493.1014 504.8458 528.1234 543.7154 601.5661 606.2586 622.4777 643.5574 662.1090 671.8651 707.4944 718.1333 728.2555 747.9460 751.4059 761.8176 774.0873 792.6907 799.6989 839.1069 843.5951 846.6432 852.2220 867.3067 914.7996 923.7087 926.0295 968.5101 976.7222 981.7012 999.2572 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