Gaussian 09 GINC-KIMIK2123 CBGUSER 000059797 EM64L-G09RevD.01 27-May-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 346.27629999999976 0 1 AuxInfo=1/0/N:11,23,28,21,22,26,27,8,9,18,19,24,25,10,6,7,12,16,13,5,15,20,17,14,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,21.3,22.3,23.3,24.3,25.2/rA:57ONNN2CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s2;s2;s6;s7s8;s5;s5;s3s10;s3;s1s3;s13;s14;s4s16;s15;s15;s17;s18;s19;s21s22;s20;s20;s24;s25;s26s27;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29844.inp" -scrdir="/scratch/" chk=000059797.chk nprocshared=8 mem=31GB #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 000059797 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 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 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 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 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 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 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 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 4 14 5 6 7 12 13 14 17 10 11 29 8 30 31 9 32 33 9 34 35 36 37 12 38 39 40 41 42 43 44 15 45 46 16 18 19 17 47 20 21 48 22 49 24 25 23 50 23 51 52 26 53 27 54 28 55 28 56 57 1.3897 1.3382 1.4554 1.4625 1.4626 1.4433 1.4661 1.3906 1.336 1.5404 1.5289 1.0987 1.5215 1.0946 1.0977 1.5217 1.0943 1.0977 1.5257 1.0965 1.0947 1.0947 1.0964 1.5297 1.0989 1.0973 1.0959 1.0956 1.0962 1.0956 1.0949 1.5035 1.0981 1.0985 1.3412 1.389 1.3888 1.4056 1.0802 1.4384 1.3949 1.0861 1.3949 1.0852 1.3937 1.3936 1.3948 1.086 1.3949 1.0861 1.0862 1.3948 1.0871 1.395 1.0872 1.3947 1.0862 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 6 12 12 13 1 2 2 2 10 10 11 2 2 2 8 8 30 2 2 2 9 9 32 6 6 6 9 9 34 7 7 7 8 8 36 5 5 5 12 12 38 5 5 5 40 40 41 3 3 3 10 10 43 3 3 3 15 15 45 1 1 3 13 13 18 14 14 17 4 4 16 15 15 21 15 15 22 17 17 24 18 18 23 19 19 23 21 21 22 20 20 26 20 20 27 24 24 28 25 25 28 26 26 27 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 28 28 28 14 6 7 7 13 14 14 17 10 11 29 11 29 29 8 30 31 30 31 31 9 32 33 32 33 33 9 34 35 34 35 35 8 36 37 36 37 37 12 38 39 38 39 39 40 41 42 41 42 42 10 43 44 43 44 44 15 45 46 45 46 46 3 16 16 18 19 19 17 47 47 16 20 20 21 48 48 22 49 49 24 25 25 23 50 50 23 51 51 22 52 52 26 53 53 27 54 54 28 55 55 28 56 56 27 57 57 107.6478 112.4416 112.443 105.0495 117.2468 122.205 120.5476 104.9933 111.3641 108.724 110.8645 110.2914 107.5477 107.9944 102.9229 113.1662 111.9829 110.1049 109.6302 108.8848 102.9645 113.1449 111.9301 110.2356 109.6475 108.7845 105.1519 110.8531 111.5327 109.7204 111.7314 107.8668 105.1646 111.503 110.8434 111.7271 109.7333 107.8847 115.0338 108.1068 110.1282 108.7037 109.8123 104.5021 112.5328 111.6903 110.624 107.8098 107.5333 106.3597 111.0002 110.2955 110.1442 110.6686 109.6523 104.9122 110.5257 111.664 110.2446 110.5355 109.4908 104.1975 116.2374 112.6451 131.1175 119.5629 119.5799 120.8572 102.3933 128.5962 129.0102 112.3206 120.7163 126.963 119.5749 121.2721 119.1508 119.5716 121.5786 118.8397 119.9079 119.9148 120.1773 119.9905 120.0086 120.0008 119.9954 120.0115 119.9926 120.0104 119.9942 119.9952 119.912 121.8011 118.2841 119.905 121.7933 118.2997 119.9998 120.0177 119.9823 119.9993 120.0207 119.98 120.0065 120.0012 119.9922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 4 4 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 13 13 13 14 14 14 12 12 12 14 14 14 12 12 13 13 1 1 2 2 2 11 11 11 29 29 29 2 2 2 10 10 10 29 29 29 2 2 2 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 5 5 5 38 38 38 39 39 39 3 3 45 45 46 46 1 1 3 3 13 13 19 19 13 13 18 18 14 14 47 47 4 4 16 16 15 15 48 48 15 15 49 49 17 17 25 25 17 17 24 24 18 18 50 50 19 19 51 51 20 20 53 53 20 20 54 54 24 24 55 55 25 25 56 56 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 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 25 25 25 25 26 26 26 26 27 27 27 27 4 14 14 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 17 3 16 10 11 29 10 11 29 8 30 31 8 30 31 9 32 33 9 32 33 10 43 44 10 43 44 15 45 46 15 45 46 1 16 1 16 16 20 12 38 39 12 38 39 12 38 39 40 41 42 40 41 42 40 41 42 9 34 35 9 34 35 9 34 35 8 36 37 8 36 37 8 36 37 7 36 37 7 36 37 7 36 37 3 43 44 3 43 44 3 43 44 18 19 18 19 18 19 17 47 17 47 21 48 21 48 22 49 22 49 4 20 4 20 24 25 24 25 23 50 23 50 23 51 23 51 26 53 26 53 27 54 27 54 22 52 22 52 21 52 21 52 28 55 28 55 28 56 28 56 27 57 27 57 26 57 26 57 0.0022 -179.9994 -0.004 179.1844 -59.0948 59.4776 60.8546 -177.4246 -58.8522 -164.8684 76.3295 -47.2016 -42.2688 -161.0709 75.3979 164.7333 -76.2933 47.0471 42.1346 161.108 -75.5516 89.6957 -147.2753 -31.9404 -90.0191 33.0099 148.3449 91.7766 -144.736 -29.409 -88.5036 34.9838 150.3107 179.703 -0.2915 -0.0026 -179.997 0.0002 -179.9808 58.7374 -179.5896 -65.9838 -62.0688 59.6042 173.21 -179.608 -57.935 55.6708 -48.559 72.8667 -168.8662 73.8137 -164.7607 -46.4935 -168.9234 -47.4977 70.7694 25.2265 -93.2788 146.5063 146.1439 27.6386 -92.5763 -94.0876 147.4071 27.1922 -24.8765 -146.1425 93.6464 -145.8564 92.8776 -27.3334 94.4068 -26.8592 -147.0703 -0.215 120.9043 -119.4816 119.0493 -119.8314 -0.2173 -121.3648 -0.2454 119.3687 -179.5842 57.602 -57.6608 59.0667 -63.747 -179.0098 -54.6979 -177.5116 67.2256 -89.977 89.9976 145.8855 -34.14 31.6548 -148.3707 0.0038 179.813 179.9984 -0.1924 179.987 -0.5604 0.0128 179.4654 -179.985 1.1826 -0.0108 -178.8432 -0.0024 179.9771 -179.8105 0.169 -150.014 29.986 30.0081 -149.9919 -0.0045 179.8563 -179.4687 0.3921 0.0004 -179.7264 178.8648 -0.862 -179.9904 0.6341 0.0096 -179.366 179.9925 0.5264 -0.0075 -179.4736 -0.0058 179.9049 -179.8666 0.0441 0.0078 -179.9028 179.7347 -0.176 -0.0097 -179.8748 179.3877 -0.4774 0.0054 -179.8808 179.4901 -0.3962 0.0077 -179.9913 179.8728 -0.1262 -0.0056 179.9934 179.8807 -0.1203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 25651 NPrTT= 129961 LenC2= 20611 LenP2D= 61717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 9.27D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00284 0.00383 0.00437 0.00501 0.00517 0.00644 0.00825 0.00966 0.01033 0.01138 0.01650 0.01792 0.01978 0.02075 0.02155 0.02156 0.02157 0.02157 0.02158 0.02158 0.02159 0.02165 0.02168 0.02170 0.02175 0.02189 0.02194 0.02203 0.02210 0.02233 0.02247 0.02295 0.02376 0.02595 0.02618 0.03538 0.03692 0.03900 0.03993 0.04502 0.04572 0.04814 0.04990 0.05074 0.05196 0.05281 0.05498 0.05550 0.05635 0.05669 0.06021 0.06094 0.06119 0.06460 0.06591 0.07136 0.07216 0.08387 0.08413 0.08465 0.09322 0.09594 0.09831 0.10167 0.11541 0.12508 0.13103 0.13486 0.15403 0.15894 0.15959 0.15995 0.15999 0.16000 0.16000 0.16001 0.16002 0.16009 0.16012 0.16032 0.16046 0.16135 0.17233 0.18648 0.19604 0.20650 0.21092 0.21773 0.21999 0.22008 0.22013 0.22081 0.22306 0.23034 0.23488 0.23579 0.23849 0.24692 0.24974 0.25026 0.25215 0.26121 0.27290 0.28404 0.28535 0.28855 0.29234 0.29694 0.30341 0.30655 0.32328 0.32782 0.33851 0.33879 0.33898 0.33931 0.33969 0.34052 0.34076 0.34090 0.34107 0.34153 0.34179 0.34236 0.34274 0.34299 0.34335 0.34352 0.34473 0.34785 0.35143 0.35155 0.35222 0.35253 0.35261 0.35262 0.35270 0.35277 0.35310 0.35381 0.35425 0.35593 0.36202 0.36508 0.38944 0.39529 0.40813 0.42227 0.42392 0.42586 0.42979 0.43748 0.45494 0.46460 0.46494 0.46557 0.46666 0.46910 0.47230 0.47622 0.48756 0.51719 0.54995 0.62274 RFO step: Lambda=-3.16644780D-07. 1 2 0.00154785 0.00000079 0.00000157 0.00000150 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 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 2.81106 2.65612 2.81438 2.81689 2.81556 2.79200 2.80426 2.58609 2.57898 2.93365 2.92160 2.12562 2.92896 2.08395 2.11907 2.92823 2.08740 2.11866 2.95770 2.08477 2.08596 2.08601 2.08607 2.92743 2.09135 2.09173 2.08759 2.08566 2.08868 2.08814 2.08684 2.88703 2.08477 2.09322 2.64215 2.67639 2.68211 2.71565 2.05080 2.79619 2.67336 2.07564 2.66686 2.07209 2.68349 2.68817 2.67009 2.07096 2.67613 2.07075 2.07085 2.66758 2.07009 2.66270 2.06868 2.67155 2.07077 2.67581 2.07064 2.07063 1.89139 2.00757 2.00158 1.82142 2.07117 2.09209 2.11993 1.81257 1.92979 1.93575 1.91162 1.94196 1.86418 1.87825 1.81763 1.93736 1.94025 1.96376 1.92359 1.88193 1.81788 1.94053 1.94167 1.96022 1.92824 1.87638 1.82886 1.92757 1.94154 1.92538 1.96225 1.87888 1.82773 1.94133 1.92790 1.96426 1.92460 1.87865 1.97790 1.89502 1.91517 1.92016 1.89743 1.85416 1.93625 1.95003 1.91983 1.88440 1.89562 1.87576 1.96677 1.89912 1.89415 1.93475 1.90633 1.85922 1.97830 1.87738 1.88553 1.92607 1.91469 1.87869 2.04800 1.90664 2.32844 2.10761 2.09753 2.07805 1.84167 2.21918 2.22218 1.97249 2.07970 2.23099 2.10594 2.08663 2.09060 2.10106 2.08310 2.09902 2.10849 2.10065 2.07405 2.09331 2.09453 2.09535 2.09843 2.09145 2.09329 2.08958 2.09691 2.09669 2.10476 2.09434 2.08408 2.10270 2.07306 2.10742 2.09821 2.09001 2.09496 2.10043 2.08901 2.09375 2.08621 2.09813 2.09884 -0.00508 3.13168 0.00360 -3.11229 -0.94943 1.12116 1.05819 -3.06213 -0.99154 -2.92502 1.24083 -0.85394 -0.71668 -2.83402 1.35440 2.93153 -1.23673 0.85408 0.71945 2.83438 -1.35799 1.61009 -2.51992 -0.50345 -1.52896 0.62422 2.64069 1.32124 -2.82775 -0.80430 -1.82294 0.31125 2.33470 -3.07084 0.05319 0.07337 -3.08578 0.00481 3.14082 1.00478 -3.13934 -1.11973 -1.15451 0.98455 3.00416 3.08346 -1.06066 0.95895 -0.91238 1.19134 -3.01011 1.24352 -2.93594 -0.85420 -3.00302 -0.89930 1.18243 0.42712 -1.64615 2.55176 2.52679 0.45351 -1.63176 -1.65532 2.55460 0.46932 -0.43358 -2.55982 1.63830 -2.53532 1.62161 -0.46345 1.65299 -0.47326 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0.00007 0.00003 -0.00005 0.00001 0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00009 -0.00005 -0.00003 0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00004 0.00001 -0.00004 0.00021 0.00006 0.00007 -0.00008 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00007 0.00009 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00019 -0.00009 -0.00002 0.00000 0.00006 -0.00010 0.00004 -0.00010 0.00005 -0.00005 -0.00012 0.00002 0.00008 0.00002 0.00001 -0.00008 -0.00002 0.00010 0.00005 -0.00005 0.00002 -0.00003 0.00001 0.00007 0.00000 -0.00006 0.00003 0.00004 -0.00001 0.00002 -0.00009 0.00001 0.00001 -0.00006 0.00004 -0.00004 0.00005 -0.00001 -0.00018 0.00001 0.00005 0.00007 -0.00003 0.00011 -0.00011 -0.00004 -0.00003 0.00006 0.00005 0.00009 0.00014 -0.00002 0.00002 0.00004 -0.00019 0.00001 0.00017 0.00004 -0.00024 0.00009 -0.00022 0.00016 0.00011 -0.00010 -0.00001 -0.00017 0.00018 -0.00001 0.00002 -0.00010 0.00008 -0.00001 -0.00015 0.00015 0.00002 -0.00008 0.00006 -0.00004 -0.00006 0.00010 0.00002 0.00002 -0.00004 -0.00002 0.00001 0.00000 0.00004 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00015 0.00014 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00015 0.00010 0.00016 0.00019 0.00011 0.00025 0.00028 0.00020 0.00013 0.00005 0.00018 0.00005 -0.00003 0.00010 -0.00023 -0.00016 -0.00025 -0.00010 -0.00003 -0.00012 0.00078 0.00091 0.00092 -0.00004 0.00009 0.00010 0.00062 0.00088 0.00096 0.00145 0.00171 0.00179 0.00142 0.00109 0.00058 0.00025 -0.00003 -0.00016 0.00016 0.00013 0.00029 0.00017 0.00014 0.00030 0.00010 0.00007 0.00022 -0.00011 -0.00014 -0.00008 -0.00007 -0.00010 -0.00004 0.00004 0.00001 0.00007 0.00003 -0.00003 -0.00006 -0.00001 -0.00007 -0.00010 0.00002 -0.00003 -0.00007 0.00010 0.00017 0.00019 0.00009 0.00016 0.00018 0.00012 0.00020 0.00021 -0.00008 -0.00016 -0.00016 -0.00001 -0.00010 -0.00009 -0.00004 -0.00013 -0.00013 0.00062 0.00052 0.00060 0.00068 0.00058 0.00066 0.00053 0.00044 0.00051 0.00015 -0.00004 -0.00008 -0.00027 -0.00020 -0.00039 -0.00011 0.00019 0.00019 0.00049 -0.00023 -0.00024 -0.00005 -0.00005 0.00023 0.00024 0.00004 0.00005 0.00009 0.00023 -0.00021 -0.00008 0.00029 0.00021 0.00014 0.00007 0.00001 0.00004 0.00002 0.00005 -0.00001 0.00003 -0.00001 0.00002 -0.00003 0.00013 0.00005 0.00020 0.00004 -0.00005 -0.00004 -0.00012 0.00003 -0.00002 0.00000 -0.00005 -0.00003 0.00002 -0.00006 -0.00002 0.00000 0.00000 -0.00016 -0.00016 -0.00001 0.00000 0.00008 0.00009 -0.00005 -0.00006 -0.00005 -0.00006 0.00005 0.00007 0.00004 0.00006 2.81096 2.65596 2.81444 2.81695 2.81561 2.79203 2.80423 2.58605 2.57920 2.93374 2.92168 2.12565 2.92891 2.08396 2.11910 2.92824 2.08742 2.11867 2.95768 2.08477 2.08596 2.08602 2.08606 2.92752 2.09130 2.09170 2.08758 2.08563 2.08866 2.08812 2.08684 2.88707 2.08478 2.09317 2.64236 2.67645 2.68218 2.71557 2.05078 2.79620 2.67334 2.07566 2.66686 2.07208 2.68356 2.68826 2.67010 2.07096 2.67612 2.07075 2.07085 2.66755 2.07008 2.66266 2.06868 2.67155 2.07077 2.67582 2.07064 2.07064 1.89158 2.00748 2.00156 1.82142 2.07123 2.09199 2.11997 1.81247 1.92984 1.93570 1.91151 1.94197 1.86426 1.87827 1.81764 1.93728 1.94023 1.96386 1.92364 1.88188 1.81789 1.94050 1.94168 1.96028 1.92825 1.87632 1.82888 1.92760 1.94153 1.92539 1.96216 1.87889 1.82774 1.94127 1.92794 1.96422 1.92465 1.87864 1.97771 1.89503 1.91522 1.92023 1.89740 1.85427 1.93614 1.94998 1.91980 1.88446 1.89566 1.87584 1.96690 1.89910 1.89416 1.93479 1.90614 1.85923 1.97848 1.87741 1.88529 1.92616 1.91447 1.87885 2.04811 1.90654 2.32842 2.10745 2.09771 2.07803 1.84169 2.21907 2.22226 1.97248 2.07955 2.23114 2.10597 2.08655 2.09066 2.10101 2.08304 2.09912 2.10850 2.10067 2.07401 2.09329 2.09454 2.09535 2.09848 2.09140 2.09330 2.08959 2.09690 2.09670 2.10477 2.09434 2.08407 2.10271 2.07291 2.10756 2.09823 2.09002 2.09494 2.10044 2.08900 2.09374 2.08622 2.09813 2.09883 -0.00512 3.13153 0.00370 -3.11213 -0.94924 1.12127 1.05844 -3.06185 -0.99134 -2.92489 1.24088 -0.85376 -0.71663 -2.83406 1.35450 2.93130 -1.23689 0.85383 0.71935 2.83435 -1.35811 1.61087 -2.51902 -0.50253 -1.52899 0.62431 2.64079 1.32186 -2.82688 -0.80335 -1.82149 0.31296 2.33649 -3.06942 0.05429 0.07395 -3.08553 0.00478 3.14066 1.00494 -3.13921 -1.11944 -1.15433 0.98470 3.00446 3.08356 -1.06059 0.95917 -0.91249 1.19120 -3.01019 1.24345 -2.93604 -0.85425 -3.00298 -0.89929 1.18251 0.42715 -1.64618 2.55170 2.52677 0.45345 -1.63186 -1.65530 2.55456 0.46925 -0.43348 -2.55965 1.63849 -2.53523 1.62178 -0.46327 1.65311 -0.47306 -2.55811 0.00365 2.11472 -2.07053 2.07847 -2.09364 0.00429 -2.10732 0.00375 2.10167 -2.97457 1.17529 -0.86801 1.18363 -0.94970 -2.99300 -0.84024 -2.97356 1.26632 -1.92239 1.21772 2.25368 -0.88939 0.18643 -2.95665 -0.00081 -3.12420 -3.12558 0.03422 3.14005 -0.00719 -0.00007 3.13586 -3.13955 0.00621 0.00059 -3.13684 -0.00271 -3.13798 3.12063 -0.01464 3.12581 -0.01532 -0.02245 3.11961 -0.00041 3.14015 -3.13633 0.00423 -0.00062 -3.13687 3.13678 0.00052 3.14094 -0.00277 -0.00111 3.13837 3.14149 -0.00047 0.00035 3.14158 0.00038 3.13952 -3.14018 -0.00104 0.00013 -3.13901 3.13637 -0.00277 0.00095 3.14152 -3.13854 0.00203 0.00058 -3.14147 -3.14064 0.00050 -0.00001 3.14115 -3.14058 0.00058 -0.00075 3.14128 3.14129 0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000014 0.006388 0.001548 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.939625e-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 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 4 14 5 6 7 12 13 14 17 10 11 29 8 30 31 9 32 33 9 34 35 36 37 12 38 39 40 41 42 43 44 15 45 46 16 18 19 17 47 20 21 48 22 49 24 25 23 50 23 51 52 26 53 27 54 28 55 28 56 57 1.4875 1.4056 1.4893 1.4906 1.4899 1.4775 1.4839 1.3685 1.3647 1.5524 1.546 1.1248 1.5499 1.1028 1.1214 1.5496 1.1046 1.1211 1.5651 1.1032 1.1038 1.1039 1.1039 1.5491 1.1067 1.1069 1.1047 1.1037 1.1053 1.105 1.1043 1.5277 1.1032 1.1077 1.3982 1.4163 1.4193 1.4371 1.0852 1.4797 1.4147 1.0984 1.4112 1.0965 1.42 1.4225 1.413 1.0959 1.4161 1.0958 1.0958 1.4116 1.0954 1.409 1.0947 1.4137 1.0958 1.416 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 5 5 6 12 12 13 1 2 2 2 10 10 11 2 2 2 8 8 30 2 2 2 9 9 32 6 6 6 9 9 34 7 7 7 8 8 36 5 5 5 12 12 38 5 5 5 40 40 41 3 3 3 10 10 43 3 3 3 15 15 45 1 1 3 13 13 18 14 14 17 4 4 16 15 15 21 15 15 22 17 17 24 18 18 23 19 19 23 21 21 22 20 20 26 20 20 27 24 24 28 25 25 28 26 26 27 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 28 28 28 14 6 7 7 13 14 14 17 10 11 29 11 29 29 8 30 31 30 31 31 9 32 33 32 33 33 9 34 35 34 35 35 8 36 37 36 37 37 12 38 39 38 39 39 40 41 42 41 42 42 10 43 44 43 44 44 15 45 46 45 46 46 3 16 16 18 19 19 17 47 47 16 20 20 21 48 48 22 49 49 24 25 25 23 50 50 23 51 51 22 52 52 26 53 53 27 54 54 28 55 55 28 56 56 27 57 57 108.3689 115.0254 114.6818 104.3597 118.6692 119.8677 121.4628 103.8526 110.5691 110.9101 109.5278 111.266 106.8099 107.6157 104.1425 111.0026 111.168 112.5154 110.2136 107.8269 104.1566 111.1839 111.2493 112.3122 110.4801 107.5088 104.7857 110.4414 111.2419 110.316 112.4285 107.6518 104.721 111.23 110.4604 112.5436 110.2712 107.6385 113.325 108.5766 109.731 110.0172 108.7146 106.2357 110.9387 111.7283 109.9983 107.9683 108.6107 107.473 112.6874 108.8114 108.5266 110.8533 109.2245 106.5253 113.3485 107.5657 108.0329 110.3559 109.7037 107.6411 117.3419 109.2425 133.4096 120.7573 120.1793 119.0633 105.5199 127.1494 127.3218 113.0153 119.1578 127.8261 120.6616 119.5551 119.7826 120.3817 119.353 120.2649 120.8073 120.3584 118.8343 119.9378 120.0077 120.0545 120.2314 119.8312 119.9367 119.7243 120.144 120.1316 120.5939 119.9969 119.4091 120.4759 118.7776 120.7464 120.2188 119.7485 120.0326 120.3457 119.6912 119.9631 119.5313 120.214 120.2547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 4 4 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 13 13 13 14 14 14 12 12 12 14 14 14 12 12 13 13 1 1 2 2 2 11 11 11 29 29 29 2 2 2 10 10 10 29 29 29 2 2 2 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 5 5 5 38 38 38 39 39 39 3 3 45 45 46 46 1 1 3 3 13 13 19 19 13 13 18 18 14 14 47 47 4 4 16 16 15 15 48 48 15 15 49 49 17 17 25 25 17 17 24 24 18 18 50 50 19 19 51 51 20 20 53 53 20 20 54 54 24 24 55 55 25 25 56 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 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 25 25 25 25 26 26 26 26 27 27 27 4 14 14 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 17 3 16 10 11 29 10 11 29 8 30 31 8 30 31 9 32 33 9 32 33 10 43 44 10 43 44 15 45 46 15 45 46 1 16 1 16 16 20 12 38 39 12 38 39 12 38 39 40 41 42 40 41 42 40 41 42 9 34 35 9 34 35 9 34 35 8 36 37 8 36 37 8 36 37 7 36 37 7 36 37 7 36 37 3 43 44 3 43 44 3 43 44 18 19 18 19 18 19 17 47 17 47 21 48 21 48 22 49 22 49 4 20 4 20 24 25 24 25 23 50 23 50 23 51 23 51 26 53 26 53 27 54 27 54 22 52 22 52 21 52 21 52 28 55 28 55 28 56 28 56 27 57 27 57 26 57 26 -0.2913 179.4321 0.2062 -178.3213 -54.3982 64.2379 60.6298 -175.4471 -56.811 -167.5912 71.0941 -48.9271 -41.0628 -162.3775 77.6013 167.964 -70.8597 48.9353 41.2216 162.3979 -77.8071 92.2513 -144.3809 -28.8455 -87.6027 35.7651 151.3006 75.7017 -162.0184 -46.0832 -104.4468 17.8332 133.7684 -175.9463 3.0477 4.204 -176.8021 0.2758 179.9554 57.5699 -179.8709 -64.1559 -66.1485 56.4107 172.1258 176.6695 -60.7713 54.9437 -52.2755 68.2589 -172.4664 71.2486 -168.217 -48.9423 -172.0606 -51.5262 67.7484 24.4721 -94.3176 146.205 144.7742 25.9844 -93.493 -94.8426 146.3676 26.8902 -24.8421 -146.6671 93.8674 -145.2634 92.9116 -26.5538 94.7092 -27.1157 -146.5812 0.2139 121.1741 -118.6235 119.0883 -119.9515 0.2509 -120.7383 0.2219 120.4243 -170.4654 67.3097 -49.7674 67.7777 -54.4471 -171.5243 -48.1726 -170.3975 72.5254 -110.1533 69.7726 129.1314 -50.9428 10.6929 -169.3812 -0.0399 -179.0141 -179.0934 1.9324 179.9251 -0.3986 -0.0016 179.6747 -179.896 0.3421 0.0311 -179.7308 -0.1607 -179.8065 178.8111 -0.8347 179.079 -0.8901 -1.2943 178.7366 -0.0242 179.9153 -179.6998 0.2397 -0.035 -179.7308 179.7248 0.029 179.9643 -0.1659 -0.0662 179.8036 179.9918 -0.0242 0.0221 180.0061 0.0205 179.8825 -179.919 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 346.27629999999976 AuxInfo=1/0/N:11,23,28,21,22,26,27,8,9,18,19,24,25,10,6,7,12,16,13,5,15,20,17,14,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,21.3,22.3,23.3,24.3,25.2/rA:57ONNN2CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s2;s2;s6;s7s8;s5;s5;s3s10;s3;s1s3;s13;s14;s4s16;s15;s15;s17;s18;s19;s21s22;s20;s20;s24;s25;s26s27;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2103532 0.0953324 0.0695134 -9.93250 -9.92859 -9.92661 -9.92479 -9.91409 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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 4.0796 -2.9253 -1.0048 5.1196 -153.1428 -154.9200 -170.7711 -0.5450 7.7854 -3.3474 6.4685 4.6913 -11.1598 -0.5450 7.7854 -3.3474 -71.4227 32.8304 8.6805 -30.9187 -30.1185 -36.5921 13.0403 15.6919 -30.9657 -13.5012 -12720.3595 -5832.3479 -796.6925 87.3110 249.8327 81.2914 -152.5349 -30.4652 -14.8284 -3127.5329 -2553.1028 -1140.0207 -25.0934 -33.3615 38.5968 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.27629999999976 AuxInfo=1/0/N:11,23,28,21,22,26,27,8,9,18,19,24,25,10,6,7,12,16,13,5,15,20,17,14,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,21.3,22.3,23.3,24.3,25.2/rA:57ONNN2CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s2;s2;s6;s7s8;s5;s5;s3s10;s3;s1s3;s13;s14;s4s16;s15;s15;s17;s18;s19;s21s22;s20;s20;s24;s25;s26s27;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2290949 0.0869934 0.0671278 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= 316 316 317 318 318 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 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= 25651 NPrTT= 129961 LenC2= 20446 LenP2D= 61093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 9.10D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 314 314 315 315 316 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1169.27304813500 -1169.40964729738 -0.136599162384 -1169.68483275617 -0.275185458793 -1169.23987531092 0.444957445255 -1169.70673524953 -0.466859938611 -1169.75622322960 -0.049487980071 -1169.75771872999 -0.001495500385 -1169.75784081585 -0.000122085859 -1169.75785418763 -0.000013371782 -1169.75776699155 0.000087196076 -1169.75776701398 -0.000000022431 -1169.75776746922 -0.000000455233 -1169.75776821157 -0.000000742350 -1169.75776838045 -0.000000168880 -1169.75776838523 -0.000000004782 -1169.75776838551 -0.000000000281 -1169.75776838554 -0.000000000032 -1169.75776839 17 1.165941232473e+03 -7.720831451170e+03 2.884955117174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1661003054. IVT= 366128 IEndB= 366128 NGot= 4160749568 MDV= 2519225455 LenX= 2519225455 LenY= 2519110770 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= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.60503889e+00 -1.15088544e+00 -3.95313864e-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 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 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 0.016678782 0.035459625 0.023164107 -0.009447271 0.003838672 0.001690542 -0.017856509 0.006476494 0.010242343 -0.054923358 0.016667988 0.012179939 -0.020345189 0.009303649 -0.013473203 0.009226077 0.002257617 -0.013055397 0.008291879 0.011100029 -0.001174751 0.014364021 -0.004486838 -0.010210663 0.013063882 0.011658250 0.005880315 -0.000846947 -0.008694789 0.004662460 -0.007622352 -0.009010783 -0.002197346 0.003367089 -0.009798628 -0.006308216 0.000893961 0.003915627 0.007849101 0.100423619 0.000650979 -0.001855327 -0.000183469 -0.013278503 0.017231207 -0.012216329 -0.035383605 -0.020037964 -0.011297832 -0.008015195 -0.005784946 0.012134968 0.001224705 -0.007378299 -0.012287271 0.012593228 0.001262195 0.002682898 0.003788950 0.002009653 0.010283958 0.000388424 -0.007669499 -0.008361179 0.007465012 -0.001132327 0.001580946 0.010592723 -0.008740295 0.000986912 -0.015441905 -0.003023555 -0.014747033 0.012229190 -0.001287568 0.000235662 -0.010356646 -0.001564493 -0.006869760 0.006294431 -0.000267988 -0.012734320 -0.006245257 -0.003443666 0.003442928 -0.009930326 0.011393574 -0.005908898 -0.002628071 -0.002757486 -0.001632807 -0.012122343 0.007865784 -0.006650329 0.003361339 0.002637301 -0.001898549 -0.007722517 0.011796719 0.000924422 -0.000103239 -0.004791268 0.004849780 -0.004277651 -0.001244421 0.004285460 0.001718073 0.004841295 0.000726154 0.005005795 0.000132584 -0.005154671 -0.003345690 0.000580614 0.004032638 0.004454888 0.004171615 0.002007527 0.004497675 -0.003059526 0.002952994 -0.004298188 -0.002026280 -0.006383325 -0.001657387 0.002275961 -0.004045385 -0.002211713 -0.004246448 0.004660069 0.003762259 -0.001445611 -0.007670283 -0.000820814 0.000711827 0.004598487 -0.007239658 -0.001897961 -0.000771577 -0.001291592 -0.001706635 0.004615188 -0.005529773 0.002303213 -0.004212749 -0.004157449 0.004259519 0.005733331 0.001039475 -0.003790618 -0.004726632 0.004677150 -0.000259501 0.000961075 0.005422973 -0.003991017 0.006557959 -0.000426035 0.001903424 0.005706905 0.004149175 0.002116042 -0.000385330 -0.006492516 -0.000760089 -0.005109078 0.003913189 -0.000809827 -0.005981139 -0.002940476 -0.001769145 0.100423619 0.012046059 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1169.79404562230 -1169.79408580181 -0.000040179516 -1169.79408557372 0.000000228092 -1169.79408595064 -0.000000376923 -1169.79408599043 -0.000000039788 -1169.79408599297 -0.000000002540 -1169.79408599318 -0.000000000208 -1169.79408599318 0.000000000000 -1169.79408599315 0.000000000030 -1169.79408599 9 1.163752582913e+03 -7.638526430804e+03 2.845164219475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1661003054. IVT= 366128 IEndB= 366128 NGot= 4160749568 MDV= 2519225455 LenX= 2519225455 LenY= 2519110770 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= 57291 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.824617 -14.036065 -14.024514 -13.991660 -9.994297 -9.943141 -9.936501 -9.935046 -9.934556 -9.922451 -9.919561 -9.919030 -9.917168 -9.909641 -9.909231 -9.908299 -9.907196 -9.905652 -9.905013 -9.904442 -9.903929 -9.902810 -9.901607 -9.899864 -9.899323 -9.898256 -9.895371 -9.890565 -1.015276 -0.880171 -0.851034 -0.795223 -0.778948 -0.763816 -0.737023 -0.714926 -0.698087 -0.678140 -0.675948 -0.674930 -0.670721 -0.662594 -0.649594 -0.624247 -0.597153 -0.566476 -0.551895 -0.548079 -0.544873 -0.534868 -0.521161 -0.515915 -0.503081 -0.494392 -0.482863 -0.462300 -0.453419 -0.451432 -0.437775 -0.430571 -0.417382 -0.415248 -0.410961 -0.404490 -0.402783 -0.398333 -0.388302 -0.384881 -0.382717 -0.375436 -0.372985 -0.370172 -0.366937 -0.364201 -0.356668 -0.351715 -0.349037 -0.344436 -0.329648 -0.327200 -0.323213 -0.316902 -0.315500 -0.307522 -0.306070 -0.302853 -0.301033 -0.298807 -0.297506 -0.295439 -0.291907 -0.281939 -0.273917 -0.253466 -0.241286 -0.228201 -0.224911 -0.223596 -0.206351 -0.173865 -0.165507 -0.061268 -0.043679 -0.039536 -0.034362 -0.002859 0.015425 0.045259 0.046447 0.063532 0.072497 0.077228 0.083150 0.086701 0.088851 0.096122 0.098365 0.100307 0.105650 0.113987 0.116782 0.121625 0.124372 0.125946 0.127040 0.132801 0.134913 0.137187 0.139240 0.142648 0.143883 0.146555 0.151589 0.155840 0.157740 0.163237 0.165920 0.166992 0.170706 0.173141 0.179276 0.186368 0.192215 0.193600 0.204077 0.211116 0.215960 0.217227 0.220076 0.221753 0.225651 0.229676 0.236706 0.238752 0.242785 0.245543 0.255115 0.255635 0.265455 0.270358 0.272825 0.275521 0.276308 0.279231 0.280317 0.285065 0.287740 0.294133 0.297853 0.301833 0.308296 0.312199 0.315156 0.317516 0.326749 0.331094 0.335835 0.338427 0.339449 0.347149 0.349268 0.354874 0.357631 0.363840 0.365192 0.370058 0.372531 0.376165 0.376869 0.383774 0.385975 0.388285 0.390616 0.395106 0.403608 0.405067 0.405376 0.413060 0.413876 0.417316 0.422569 0.426103 0.430078 0.431501 0.434512 0.435119 0.442396 0.451259 0.453663 0.455611 0.460643 0.473045 0.481074 0.485283 0.488434 0.490870 0.492934 0.504850 0.509645 0.513837 0.526414 0.535223 0.537878 0.564907 0.569548 0.576425 0.587403 0.599305 0.607902 0.611350 0.614049 0.621367 0.624804 0.636887 0.644501 0.657587 0.668039 0.670246 0.677425 0.685802 0.699501 0.717558 0.728392 0.739198 0.745412 0.774487 0.785888 0.791202 0.818143 0.833135 0.859600 0.864300 0.872317 0.886994 0.896502 0.908476 0.914857 0.922698 0.934038 0.941949 0.953542 0.954758 0.968261 0.983888 0.989263 0.996754 1.005041 1.010155 1.016432 1.024801 1.032716 1.044341 1.048406 1.056673 1.067470 1.080005 1.089057 1.097048 1.102005 1.113639 1.128771 1.130483 1.144098 1.147565 1.158832 1.177052 1.185573 1.194233 1.203964 1.204781 1.220088 1.232635 1.263186 1.266664 1.272457 1.302105 1.308629 1.317904 1.333719 1.359144 1.391562 1.416515 1.446838 1.487465 1.496710 1.506244 1.528866 1.568875 1.597451 1.809119 22.283281 22.324041 22.470234 22.476954 22.531481 22.534723 22.542968 22.556266 22.561601 22.586940 22.598814 22.614501 22.615438 22.629013 22.646036 22.664279 22.676146 22.679185 22.684713 22.689906 22.703086 22.754379 22.779479 22.789427 31.525405 31.549216 31.557144 41.534325 29.116084 22.045928 22.047832 22.048951 15.955361 15.957026 15.960262 15.952199 15.957834 15.958006 15.958186 15.954157 15.955411 15.954959 15.955779 15.956251 15.955843 15.954445 15.955538 15.956252 15.954631 15.955770 15.956540 15.957997 15.954419 15.957963 15.953082 15.956257 2.377802 1.887150 1.661309 1.899880 1.497380 1.714291 1.400385 1.659374 1.618791 1.628590 1.642939 1.644875 1.636992 1.426916 1.536746 1.609307 1.493440 1.632030 1.494766 1.437962 1.464940 1.522144 1.390579 1.656039 1.393033 1.402124 1.228402 1.055009 1.033541 1.179244 1.205743 1.102754 1.367247 1.332303 1.243669 1.346863 1.205180 1.307236 1.309580 1.228630 1.454977 1.234027 1.289241 1.202518 1.175048 1.392778 1.127202 1.139878 1.294622 1.207108 1.042521 1.619032 1.196367 1.451397 1.307907 1.335442 1.384929 1.524154 1.296117 1.382754 1.491347 1.414228 1.356154 1.122484 1.323197 1.724811 2.039906 1.139521 1.196689 1.148542 1.393297 1.665023 1.724924 1.670359 1.430560 1.388795 1.383832 1.919322 2.869514 1.556483 1.205809 1.139126 1.187609 1.484908 1.603172 1.146252 1.291772 1.229121 1.250730 1.146059 1.415943 1.286513 1.715952 1.388421 1.604590 1.172862 1.285018 1.247800 1.164165 1.201367 1.190478 1.218988 1.259004 1.371604 1.205349 1.263283 1.403060 1.251035 1.381769 1.402139 1.273650 1.404850 1.261671 1.477313 1.330692 1.359634 1.360909 1.499912 1.216425 1.124004 1.161320 1.298479 1.403113 1.571815 1.246734 1.534602 1.513376 1.583648 1.243659 1.403286 1.445056 1.315296 1.339236 1.624517 1.284437 1.404049 1.465829 1.388152 1.676655 1.464593 1.380223 1.430419 1.556891 1.860010 1.547943 1.378646 1.554627 1.544880 1.668582 1.528245 1.712127 1.917795 1.785925 1.891600 1.903520 1.646204 1.735897 1.759258 1.612403 1.497491 1.845724 1.415226 1.660569 1.852477 1.786125 1.753524 1.949873 2.231593 1.796958 2.275000 2.199444 1.837978 1.921049 2.098498 2.335211 2.323459 1.935246 2.516459 2.057282 2.257620 2.342380 2.027551 1.785704 2.151514 1.917836 1.938497 2.075637 2.129698 1.700033 1.963703 1.862733 1.849894 2.030519 2.059279 2.129447 1.897804 2.032262 2.544023 2.120990 2.126469 2.235927 2.264410 2.424167 2.481248 3.122835 1.957854 1.805214 2.704960 1.926755 2.030431 2.217294 2.087587 2.219255 2.502397 2.598852 2.358291 2.552931 2.547704 2.389827 2.333763 2.478140 2.496617 2.685207 2.807322 2.724730 2.665785 2.878859 2.938765 2.957229 2.882539 2.887636 2.923245 2.853922 2.917249 2.932923 2.925378 2.908573 2.909362 2.934808 2.907596 2.841427 2.919072 2.881516 2.804391 2.844998 2.982959 2.687782 2.813822 2.822247 2.685272 2.810693 2.680652 2.723010 2.665082 2.629279 2.757158 2.637566 2.780815 2.638382 2.847234 2.679828 2.630566 2.771690 2.794004 2.780082 2.765440 2.787842 2.770386 2.812192 3.019715 2.812885 2.956541 3.193629 2.861044 3.980605 2.997616 2.963169 3.045654 2.998703 3.993586 3.833517 5.318708 57.410835 57.407669 57.409090 57.404137 57.411332 57.410410 57.416430 57.406396 57.406112 57.406398 57.405650 57.399159 57.394164 57.396039 57.389356 57.386448 57.387745 57.389448 57.397351 57.377773 57.399564 57.390003 57.381594 57.380217 80.065244 80.072943 80.071121 105.840061 1.163752582913D+03 PT15220.300S 2017-05-27T03:05:30.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 1.13241 0.85911 0.96356 0.89656 0.97864 1.21089 1.23659 0.17920 0.35631 0.40477 1.15942 0.83075 0.83693 0.76608 0.93019 1.04599 1.04749 0.08192 0.19378 0.19696 1.15902 0.83120 0.80583 0.69946 0.93417 1.04024 1.14668 0.00708 0.18744 0.30755 1.16015 0.82976 0.92517 0.81181 0.77031 1.01696 1.00467 0.07504 0.21133 0.26618 1.17433 0.81407 0.73262 0.54470 0.82342 0.88776 0.89635 0.00389 0.05896 0.06535 1.17428 0.81415 0.73477 0.60310 0.84789 0.87590 0.93743 0.05396 0.12295 0.19621 1.17428 0.81414 0.73451 0.60311 0.86569 0.92688 0.86802 0.07458 0.19934 0.12457 1.17424 0.81420 0.72593 0.59999 0.89387 0.88600 0.90664 0.13940 0.14313 0.18445 1.17424 0.81420 0.72611 0.59852 0.88617 0.90876 0.89113 0.13035 0.18769 0.15366 1.17426 0.81408 0.72395 0.64387 0.90758 0.87778 0.89378 0.18394 0.08720 0.16416 1.17420 0.81425 0.72513 0.70395 0.91297 0.92064 0.89653 0.22234 0.24353 0.17909 1.17423 0.81417 0.73136 0.65450 0.90455 0.86275 0.90199 0.17790 0.10004 0.13183 1.17422 0.81410 0.72647 0.74343 0.93329 0.84029 0.90445 0.22727 0.09107 0.17018 1.17430 0.81396 0.78567 0.17525 0.86467 0.86333 0.85882 -0.08793 0.03919 0.11442 1.17434 0.81389 0.76003 0.32311 0.90320 0.87460 0.83759 -0.14367 -0.08497 0.00872 1.17405 0.81413 0.72869 0.52320 0.89558 0.93286 0.91379 0.07577 0.23844 0.26477 1.17429 0.81370 0.77389 0.36993 0.95486 0.85348 0.82684 -0.08454 0.08559 0.15843 1.17434 0.81401 0.75265 0.52912 0.90573 0.89342 0.84198 0.17065 0.17370 0.15735 1.17434 0.81399 0.75457 0.53818 0.91467 0.88059 0.84446 0.20156 0.05764 0.20726 1.17427 0.81380 0.76030 0.39028 0.91846 0.93386 0.79860 -0.12165 -0.24519 0.19237 1.17438 0.81410 0.75566 0.50811 0.90790 0.88125 0.83722 0.14251 0.03812 0.18817 1.17438 0.81409 0.75625 0.51057 0.90188 0.89380 0.82879 0.10168 0.14055 0.12047 1.17438 0.81414 0.75570 0.51701 0.89081 0.89481 0.84029 0.01874 0.15066 0.18528 1.17433 0.81397 0.75192 0.53982 0.93536 0.92680 0.77647 0.14006 0.09325 0.23879 1.17434 0.81397 0.75400 0.54245 0.91385 0.95666 0.76352 0.05216 0.20453 0.21078 1.17437 0.81409 0.75451 0.51183 0.91606 0.94305 0.76797 -0.02644 0.16168 0.23362 1.17438 0.81410 0.75525 0.51411 0.93323 0.92733 0.76515 0.11067 0.01012 0.23257 1.17438 0.81413 0.75654 0.51071 0.93204 0.92356 0.76874 0.12858 -0.00093 0.23540 0.52369 0.26603 0.52172 0.24820 0.52167 0.29385 0.52326 0.26196 0.52144 0.28065 0.51950 0.24876 0.51948 0.26604 0.51945 0.26481 0.51972 0.25052 0.51758 0.24507 0.52097 0.24928 0.51375 0.24681 0.51704 0.24911 0.51497 0.26779 0.52080 0.23607 0.51797 0.21930 0.51415 0.23123 0.51803 0.26584 0.51113 0.21893 0.52194 0.24788 0.51748 0.20717 0.52124 0.25025 0.52070 0.24663 0.52064 0.24640 0.52101 0.23983 0.51637 0.21570 0.52099 0.24876 0.52074 0.24659 0.52074 0.24641 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 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 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 -0.218031 -0.089511 -0.118677 -0.071373 -0.001462 -0.360630 -0.385120 -0.467861 -0.470835 -0.470598 -0.792628 -0.453318 -0.624767 0.398329 0.533158 -0.561279 0.073536 -0.412958 -0.387264 0.384900 -0.247426 -0.242471 -0.241821 -0.390773 -0.386259 -0.250748 -0.236901 -0.243148 0.210281 0.230084 0.184487 0.214782 0.197906 0.231741 0.214490 0.215735 0.229756 0.237351 0.229746 0.239440 0.233848 0.217244 0.243134 0.262726 0.254616 0.216132 0.269933 0.230177 0.275343 0.228512 0.232661 0.232967 0.239163 0.267924 0.230246 0.232668 0.232842 0.00000 -9.94314 -9.93650 -9.93505 -9.93456 -9.92245 -9.91956 -9.91903 -9.91717 -9.90964 -9.90923 -9.90830 -9.90720 -9.90565 -9.90501 -9.90444 -9.90393 -9.90281 -9.90161 -9.89986 -9.89932 -9.89826 -9.89537 -9.89057 -1.01528 -0.88017 -0.85103 -0.79522 -0.77895 -0.76382 -0.73702 -0.71493 -0.69809 -0.67814 -0.67595 -0.67493 -0.67072 -0.66259 -0.64959 -0.62425 -0.59715 -0.56648 -0.55189 -0.54808 -0.54487 -0.53487 -0.52116 -0.51592 -0.50308 -0.49439 -0.48286 -0.46230 -0.45342 -0.45143 -0.43777 -0.43057 -0.41738 -0.41525 -0.41096 -0.40449 -0.40278 -0.39833 -0.38830 -0.38488 -0.38272 -0.37544 -0.37299 -0.37017 -0.36694 -0.36420 -0.35667 -0.35171 -0.34904 -0.34444 -0.32965 -0.32720 -0.32321 -0.31690 -0.31550 -0.30752 -0.30607 -0.30285 -0.30103 -0.29881 -0.29751 -0.29544 -0.29191 -0.28194 -0.27392 -0.25347 -0.24129 -0.22820 -0.22491 -0.22360 -0.20635 -0.17387 -0.16551 -0.06127 -0.04368 -0.03954 -0.03436 -0.00286 0.01543 0.04526 0.04645 0.06353 0.07250 0.07723 0.08315 0.08670 0.08885 0.09612 0.09836 0.10031 0.10565 0.11399 0.11678 0.12162 0.12437 0.12595 0.12704 0.13280 0.13491 0.13719 0.13924 0.14265 0.14388 0.14656 0.15159 0.15584 0.15774 0.16324 0.16592 0.16699 0.17071 0.17314 0.17928 0.18637 0.19222 0.19360 0.20408 0.21112 0.21596 0.21723 0.22008 0.22175 0.22565 0.22968 0.23671 0.23875 0.24278 0.24554 0.25511 0.25564 0.26546 0.27036 0.27282 0.27552 0.27631 0.27923 0.28032 0.28507 0.28774 0.29413 0.29785 0.30183 0.30830 0.31220 0.31516 0.31752 0.32675 0.33109 0.33583 0.33843 0.33945 0.34715 0.34927 0.35487 0.35763 0.36384 0.36519 0.37006 0.37253 0.37616 0.37687 0.38377 0.38597 0.38829 0.39062 0.39511 0.40361 0.40507 0.40538 0.41306 0.41388 0.41732 0.42257 0.42610 0.43008 0.43150 0.43451 0.43512 0.44240 0.45126 0.45366 0.45561 0.46064 0.47305 0.48107 0.48528 0.48843 0.49087 0.49293 0.50485 0.50964 0.51384 0.52641 0.53522 0.53788 0.56491 0.56955 0.57643 0.58740 0.59931 0.60790 0.61135 0.61405 0.62137 0.62480 0.63689 0.64450 0.65759 0.66804 0.67025 0.67742 0.68580 0.69950 0.71756 0.72839 0.73920 0.74541 0.77449 0.78589 0.79120 0.81814 0.83313 0.85960 0.86430 0.87232 0.88699 0.89650 0.90848 0.91486 0.92270 0.93404 0.94195 0.95354 0.95476 0.96826 0.98389 0.98926 0.99675 1.00504 1.01016 1.01643 1.02480 1.03272 1.04434 1.04841 1.05667 1.06747 1.08000 1.08906 1.09705 1.10201 1.11364 1.12877 1.13048 1.14410 1.14756 1.15883 1.17705 1.18557 1.19423 1.20396 1.20478 1.22009 1.23263 1.26319 1.26666 1.27246 1.30211 1.30863 1.31790 1.33372 1.35914 1.39156 1.41651 1.44684 1.48747 1.49671 1.50624 1.52887 1.56888 1.59745 1.80912 22.28328 22.32404 22.47023 22.47695 22.53148 22.53472 22.54297 22.55627 22.56160 22.58694 22.59881 22.61450 22.61544 22.62901 22.64604 22.66428 22.67615 22.67918 22.68471 22.68991 22.70309 22.75438 22.77948 22.78943 31.52541 31.54922 31.55714 41.53432 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 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0.40183 -0.71491 0.80475 0.32565 -0.12220 0.03975 -0.67543 -0.15570 0.51143 0.17553 -0.18139 -0.29713 0.23335 0.10925 -0.29073 0.03413 -0.22154 -0.63502 0.00343 0.05961 0.31351 0.58012 0.22950 0.45675 -0.13351 0.21886 0.41512 -0.36278 -0.33910 0.20797 -0.21748 -0.00373 -0.09286 -0.11574 -0.03271 0.14147 0.12600 0.03234 -0.32083 -0.30592 0.16552 0.06177 0.15428 -0.37149 2.71196 1.32006 0.11899 1.06692 -0.12730 -0.56375 0.15824 -0.15928 0.30622 0.34738 -0.07964 1.23743 -1.09469 1.22016 1.43849 -0.12056 0.34469 -0.73497 -0.90465 -1.20435 -0.06363 0.06574 -1.48153 -1.05494 0.08874 0.11511 0.05252 0.13345 -0.05631 0.03180 0.02743 0.06663 0.06966 0.04684 0.00329 -0.00937 -0.02186 0.00087 -0.00231 -0.04541 -0.02296 0.00035 0.00122 0.00532 -0.00831 0.01270 0.02229 0.00208 0.07161 0.05742 -0.00396 -0.00535 -0.00795 -0.00033 -0.00327 0.00203 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 1.13259 0.85899 0.97039 0.92594 0.94487 1.17120 1.23445 0.23033 0.37114 0.43524 1.15947 0.83078 0.83393 0.78390 0.91612 1.06203 1.01388 0.10328 0.24004 0.18539 1.15907 0.83115 0.80813 0.71438 0.93895 1.02462 1.13903 0.01134 0.19016 0.31755 1.16038 0.82956 0.93766 0.85814 0.70905 1.00584 0.99330 0.09771 0.21266 0.29054 1.17441 0.81411 0.73087 0.56233 0.81242 0.86778 0.88976 0.01445 0.05178 0.06150 1.17436 0.81419 0.73332 0.62492 0.82100 0.87955 0.92169 0.05787 0.13648 0.18631 1.17436 0.81416 0.73250 0.62588 0.86602 0.91006 0.84572 0.08939 0.18191 0.11885 1.17431 0.81423 0.72509 0.62392 0.88937 0.87498 0.88963 0.14799 0.14024 0.16793 1.17431 0.81422 0.72506 0.62528 0.87127 0.90460 0.87729 0.12766 0.19144 0.14273 1.17430 0.81412 0.72350 0.65102 0.89641 0.87329 0.89049 0.17666 0.09854 0.16201 1.17423 0.81430 0.72375 0.71212 0.91175 0.91498 0.88596 0.22129 0.23752 0.16961 1.17430 0.81418 0.72969 0.67140 0.91058 0.84352 0.88549 0.18087 0.08784 0.12906 1.17427 0.81411 0.72681 0.74521 0.93326 0.83177 0.88771 0.21369 0.11089 0.14767 1.17442 0.81400 0.78287 0.24572 0.85845 0.83613 0.83349 -0.08405 0.03597 0.13678 1.17441 0.81400 0.75786 0.37157 0.91719 0.83903 0.82333 -0.25033 -0.00084 0.03751 1.17414 0.81417 0.72843 0.53886 0.86634 0.91993 0.90524 0.05617 0.22331 0.29428 1.17440 0.81376 0.77174 0.41635 0.93428 0.84321 0.80354 -0.08920 0.03435 0.17937 1.17440 0.81403 0.75253 0.55266 0.91962 0.85616 0.83381 0.10982 0.19195 0.21339 1.17439 0.81403 0.75295 0.56738 0.94677 0.84179 0.82314 0.20748 0.10480 0.13694 1.17435 0.81385 0.75551 0.45526 0.90235 0.88455 0.81733 -0.12926 -0.11202 0.09976 1.17442 0.81415 0.75556 0.52046 0.93751 0.84277 0.82350 0.14159 0.08946 0.12789 1.17442 0.81413 0.75557 0.52762 0.92235 0.85333 0.82723 0.02198 0.15725 0.17759 1.17443 0.81417 0.75583 0.53421 0.91318 0.85523 0.83222 -0.00850 0.17601 0.19258 1.17438 0.81401 0.75117 0.55742 0.93594 0.87680 0.80031 0.11318 0.12472 0.21032 1.17438 0.81402 0.75307 0.56109 0.91007 0.90322 0.79794 0.02720 0.19776 0.21762 1.17441 0.81411 0.75347 0.52951 0.91195 0.89253 0.80144 -0.03370 0.18109 0.22427 1.17441 0.81413 0.75401 0.53188 0.93496 0.87629 0.79390 0.10715 0.05783 0.18975 1.17443 0.81416 0.75622 0.52816 0.93122 0.87612 0.79242 0.11532 0.06796 0.18291 0.51311 0.29372 0.51857 0.25483 0.51241 0.31091 0.51994 0.27453 0.51194 0.29772 0.51586 0.25671 0.51494 0.27559 0.51483 0.27480 0.51596 0.26033 0.51410 0.25148 0.51606 0.26223 0.51035 0.25444 0.51311 0.25735 0.51048 0.27528 0.51626 0.24725 0.51043 0.21423 0.50847 0.22691 0.51473 0.27615 0.51128 0.24318 0.51600 0.26530 0.51322 0.22320 0.51618 0.25907 0.51576 0.25576 0.51584 0.25502 0.51843 0.26121 0.51240 0.21591 0.51638 0.25923 0.51607 0.25680 0.51599 0.25594 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 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 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 -0.275138 -0.128830 -0.134395 -0.094830 0.020585 -0.349681 -0.358847 -0.447698 -0.453849 -0.460335 -0.765514 -0.426920 -0.585399 0.366219 0.516266 -0.520896 0.118207 -0.418368 -0.369667 0.338312 -0.227305 -0.231475 -0.239345 -0.358240 -0.356387 -0.249072 -0.234306 -0.238925 0.193168 0.226597 0.176676 0.205530 0.190348 0.227434 0.209464 0.210369 0.223707 0.234418 0.221718 0.235218 0.229541 0.214244 0.236491 0.275340 0.264620 0.209125 0.245547 0.218697 0.263580 0.224752 0.228477 0.229137 0.220361 0.271687 0.224385 0.227127 0.228074 0.00000 1.84662560e+00 -1.19229063e+00 -4.69118810e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6937 -3.0305 -1.1924 5.7128 -151.2662 -158.4611 -169.9232 3.8390 6.7390 -1.8993 8.6173 1.4224 -10.0397 3.8390 6.7390 -1.8993 -64.8872 35.8852 1.9456 -7.6810 -27.1550 -9.2484 6.6286 18.9196 -51.1484 -22.9821 -13577.5373 -5464.7350 -891.6640 -230.5701 182.2925 -354.8491 -130.2807 170.2765 18.0064 -3264.5138 -2762.2114 -1028.3620 74.2703 59.8568 -130.1925 0 -1169.794086 3.644E-9 2.418E-5 6.4067594,1.0575026,-7.464262,2.8542085,5.0103162,-1.4120711 C01 [X(C24H29N3O1)] 1.8466256 -1.1922906 -0.4691188 @ -0.000047463 0.000003755 -0.000018633 0.000000793 0.000019420 0.000000472 -0.000042771 -0.000013126 0.000039091 0.000036137 0.000075889 0.000043230 -0.000005676 -0.000003013 -0.000008777 0.000040471 0.000009870 -0.000013450 0.000021046 0.000001084 -0.000001859 -0.000017835 -0.000004460 0.000000325 -0.000004136 0.000002432 -0.000006883 -0.000026205 -0.000004345 0.000046361 -0.000010672 -0.000029257 -0.000019741 0.000005273 0.000000308 -0.000046562 0.000019467 0.000026195 0.000022185 0.000112278 -0.000000677 0.000001844 -0.000019152 -0.000003920 0.000025961 -0.000096802 0.000011880 -0.000005590 0.000031630 -0.000108472 -0.000069324 0.000022791 0.000010795 -0.000019167 -0.000023000 0.000034784 -0.000033779 0.000025776 0.000036617 -0.000024709 0.000000163 -0.000006772 0.000005384 0.000017755 -0.000010204 0.000001493 -0.000012009 -0.000000729 -0.000003309 -0.000014624 -0.000029291 -0.000007567 -0.000109632 -0.000012399 0.000000747 0.000021691 0.000011045 -0.000002159 0.000038443 0.000026107 0.000006705 0.000014235 -0.000029882 0.000020094 0.000007293 0.000000241 0.000005660 -0.000004237 -0.000001445 0.000005861 0.000001984 -0.000003572 0.000001576 -0.000006827 0.000000770 0.000005866 -0.000003648 0.000004582 0.000005912 0.000000731 0.000000594 0.000004114 0.000000412 0.000005699 0.000007353 -0.000000086 -0.000001688 -0.000000073 0.000003438 -0.000000453 0.000002558 0.000013909 0.000004441 -0.000009796 -0.000001265 -0.000001860 -0.000010861 0.000002055 0.000003644 0.000005696 -0.000001231 0.000011809 0.000009882 0.000008203 0.000005503 0.000005242 -0.000004858 0.000009458 0.000006725 0.000005808 -0.000012520 0.000004795 -0.000004909 -0.000008569 -0.000009086 0.000002131 -0.000000801 -0.000028862 0.000034900 0.000021765 0.000034878 -0.000006473 -0.000000590 0.000011280 0.000002668 -0.000007557 0.000008064 -0.000003489 0.000001173 -0.000002747 -0.000003121 -0.000001909 0.000001531 -0.000001550 -0.000001169 -0.000000330 -0.000031911 -0.000016604 -0.000003538 0.000015738 -0.000016729 0.000014883 -0.000004408 0.000001651 -0.000007086 -0.000001041 -0.000005649 -0.000002040 0.000001815 -0.000003846 0.000000162 346.27629999999976 AuxInfo=1/0/N:11,23,28,21,22,26,27,8,9,18,19,24,25,10,6,7,12,16,13,5,15,20,17,14,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,21.3,22.3,23.3,24.3,25.2/rA:57ONNN2CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s2;s2;s6;s7s8;s5;s5;s3s10;s3;s1s3;s13;s14;s4s16;s15;s15;s17;s18;s19;s21s22;s20;s20;s24;s25;s26s27;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000059797 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C24H29N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.27629999999976 0 1 AuxInfo=1/0/N:11,23,28,21,22,26,27,8,9,18,19,24,25,10,6,7,12,16,13,5,15,20,17,14,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,21.3,22.3,23.3,24.3,25.2/rA:57ONNN2CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s2;s2;s6;s7s8;s5;s5;s3s10;s3;s1s3;s13;s14;s4s16;s15;s15;s17;s18;s19;s21s22;s20;s20;s24;s25;s26s27;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31844.inp" -scrdir="/scratch/" chk=000059797-Freq.chk nprocshared=8 mem=31GB #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 000059797 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 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 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 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 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 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 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| 0.000195 0.000047 0.110029 0.022913 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.979099e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2459.8155401863 338 788 338 101 101 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 C24H29N3O 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 0 346.27629999999976 AuxInfo=1/0/N:11,23,28,21,22,26,27,8,9,18,19,24,25,10,6,7,12,16,13,5,15,20,17,14,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,21.3,22.3,23.3,24.3,25.2/rA:57ONNN2CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s2;s2;s6;s7s8;s5;s5;s3s10;s3;s1s3;s13;s14;s4s16;s15;s15;s17;s18;s19;s21s22;s20;s20;s24;s25;s26s27;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2290949 0.0869934 0.0671278 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= 25651 NPrTT= 129961 LenC2= 20446 LenP2D= 61093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 9.10D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 314 314 314 315 316 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1169.35846998077 -1169.46870390547 -0.110233924699 -1169.71431682540 -0.245612919929 -1169.11978687329 0.594529952106 -1169.72387905967 -0.604092186377 -1169.78823210827 -0.064353048603 -1169.79293635833 -0.004704250059 -1169.79383948858 -0.000903130250 -1169.79386999396 -0.000030505377 -1169.79387681908 -0.000006825121 -1169.79401575999 -0.000138940912 -1169.79401609003 -0.000000330039 -1169.79401608444 0.000000005586 -1169.79401643994 -0.000000355502 -1169.79401650602 -0.000000066072 -1169.79401650801 -0.000000001989 -1169.79401650838 -0.000000000376 -1169.79401650835 0.000000000030 -1169.79401650835 0.000000000000 -1169.79401651 19 1.163752921696e+03 -7.638526935932e+03 2.845164457541e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1661003618. IVT= 366692 IEndB= 366692 NGot= 4160749568 MDV= 2519224891 LenX= 2519224891 LenY= 2519110206 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= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 4160748656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1660653715. 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= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.39D-14 1.00D-09 XBig12= 6.92D+02 1.33D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.39D-14 1.00D-09 XBig12= 1.92D+02 2.35D+00. 171 vectors produced by pass 2 Test12= 2.39D-14 1.00D-09 XBig12= 6.93D-01 9.87D-02. 171 vectors produced by pass 3 Test12= 2.39D-14 1.00D-09 XBig12= 2.41D-04 1.49D-03. 100 vectors produced by pass 4 Test12= 2.39D-14 1.00D-09 XBig12= 5.34D-08 1.92D-05. 9 vectors produced by pass 5 Test12= 2.39D-14 1.00D-09 XBig12= 4.24D-12 1.63D-07. 3 vectors produced by pass 6 Test12= 2.39D-14 1.00D-09 XBig12= 1.41D-15 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 796 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 412.691 -25.969 268.896 3.851 -7.592 189.423 663.263 -22.190 486.048 8.139 -35.513 356.058 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6533S 2017-05-27T03:19:29.000+02:00 -18.82462 -14.03606 -14.02452 -13.99166 -9.99429 -9.94314 -9.93650 -9.93505 -9.93456 -9.92245 -9.91956 -9.91903 -9.91716 -9.90963 -9.90922 -9.90829 -9.90719 -9.90565 -9.90501 -9.90444 -9.90392 -9.90281 -9.90161 -9.89986 -9.89932 -9.89826 -9.89536 -9.89056 -1.01527 -0.88017 -0.85103 -0.79522 -0.77894 -0.76381 -0.73702 -0.71492 -0.69809 -0.67814 -0.67595 -0.67493 -0.67072 -0.66259 -0.64959 -0.62425 -0.59715 -0.56648 -0.55189 -0.54808 -0.54487 -0.53487 -0.52116 -0.51591 -0.50308 -0.49439 -0.48286 -0.46229 -0.45342 -0.45143 -0.43777 -0.43057 -0.41738 -0.41524 -0.41096 -0.40449 -0.40278 -0.39833 -0.38830 -0.38488 -0.38272 -0.37544 -0.37298 -0.37018 -0.36694 -0.36420 -0.35667 -0.35172 -0.34904 -0.34444 -0.32965 -0.32720 -0.32321 -0.31690 -0.31550 -0.30752 -0.30607 -0.30285 -0.30103 -0.29881 -0.29750 -0.29544 -0.29191 -0.28194 -0.27392 -0.25346 -0.24129 -0.22820 -0.22491 -0.22360 -0.20635 -0.17386 -0.16551 -0.06127 -0.04368 -0.03953 -0.03436 -0.00285 0.01542 0.04526 0.04645 0.06353 0.07250 0.07723 0.08315 0.08670 0.08885 0.09613 0.09836 0.10032 0.10565 0.11399 0.11678 0.12163 0.12437 0.12595 0.12704 0.13280 0.13492 0.13719 0.13925 0.14265 0.14389 0.14655 0.15159 0.15584 0.15775 0.16325 0.16592 0.16699 0.17071 0.17314 0.17928 0.18637 0.19222 0.19361 0.20408 0.21112 0.21597 0.21723 0.22009 0.22175 0.22565 0.22967 0.23671 0.23874 0.24278 0.24554 0.25512 0.25562 0.26546 0.27036 0.27282 0.27552 0.27629 0.27923 0.28031 0.28507 0.28774 0.29416 0.29787 0.30183 0.30830 0.31220 0.31515 0.31753 0.32675 0.33110 0.33584 0.33844 0.33945 0.34715 0.34927 0.35489 0.35763 0.36385 0.36519 0.37006 0.37255 0.37616 0.37686 0.38377 0.38598 0.38829 0.39062 0.39511 0.40361 0.40508 0.40539 0.41308 0.41388 0.41735 0.42258 0.42610 0.43009 0.43150 0.43452 0.43513 0.44240 0.45126 0.45367 0.45562 0.46065 0.47305 0.48108 0.48529 0.48843 0.49088 0.49292 0.50486 0.50966 0.51386 0.52641 0.53523 0.53790 0.56492 0.56957 0.57643 0.58740 0.59933 0.60792 0.61137 0.61402 0.62137 0.62482 0.63689 0.64451 0.65759 0.66802 0.67026 0.67742 0.68582 0.69950 0.71755 0.72838 0.73920 0.74543 0.77450 0.78591 0.79122 0.81816 0.83315 0.85961 0.86430 0.87233 0.88700 0.89651 0.90848 0.91486 0.92270 0.93404 0.94195 0.95354 0.95476 0.96826 0.98389 0.98925 0.99675 1.00503 1.01015 1.01643 1.02481 1.03271 1.04433 1.04840 1.05667 1.06747 1.08001 1.08905 1.09704 1.10201 1.11364 1.12877 1.13049 1.14410 1.14755 1.15882 1.17702 1.18557 1.19422 1.20397 1.20479 1.22009 1.23264 1.26319 1.26667 1.27246 1.30211 1.30862 1.31792 1.33373 1.35915 1.39156 1.41652 1.44683 1.48748 1.49671 1.50624 1.52886 1.56889 1.59746 1.80913 22.28328 22.32405 22.47023 22.47696 22.53148 22.53473 22.54297 22.55627 22.56160 22.58694 22.59881 22.61450 22.61544 22.62902 22.64604 22.66428 22.67615 22.67919 22.68471 22.68991 22.70309 22.75438 22.77948 22.78943 31.52540 31.54922 31.55715 41.53433 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 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 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 -0.275146 -0.128850 -0.134470 -0.094778 0.020623 -0.349746 -0.358909 -0.447751 -0.453686 -0.460277 -0.765381 -0.426960 -0.585565 0.366346 0.516477 -0.520892 0.118055 -0.418391 -0.369752 0.338386 -0.227283 -0.231474 -0.239387 -0.358169 -0.356421 -0.249126 -0.234257 -0.238929 0.193158 0.226611 0.176699 0.205557 0.190353 0.227438 0.209474 0.210330 0.223657 0.234390 0.221740 0.235181 0.229518 0.214187 0.236507 0.275327 0.264629 0.209175 0.245503 0.218707 0.263590 0.224725 0.228474 0.229156 0.220349 0.271688 0.224404 0.227118 0.228073 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 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 C -0.275146 -0.128850 -0.134470 -0.094778 0.213781 0.053564 0.037001 -0.010840 -0.019700 -0.004147 -0.086495 0.084874 -0.111760 0.366346 0.516477 -0.275389 0.118055 -0.199684 -0.106162 0.338386 -0.002558 -0.003001 -0.010231 -0.137820 -0.084733 -0.024723 -0.007139 -0.010856 0.00000 -1.76868946e+00 -1.32009222e+00 4.24942937e-01 4.12691016e+02 -2.59693397e+01 2.68896104e+02 3.85067500e+00 -7.59172548e+00 1.89423336e+02 -29.2570 -9.0168 -5.3247 -0.0006 -0.0004 0.0008 2.4942 5.1758 10.2093 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 -29.1616 -6.3841 9.7594 15.4140 20.5188 27.0804 31.8687 50.5750 54.4057 77.0479 87.6582 105.2712 135.9601 141.6029 151.3654 187.0728 205.2840 218.6604 226.6604 248.9094 254.0922 310.4962 318.2656 339.7410 351.1845 372.0753 396.1503 399.0092 403.1576 423.0966 439.8900 470.5690 488.9201 501.8512 559.4952 572.1025 614.8219 615.6499 617.4579 629.0923 636.6689 650.8061 670.9199 689.8850 697.0355 706.5921 734.6835 743.4404 756.0492 784.0232 785.1213 808.6198 817.7006 832.2843 851.9336 853.5018 857.1375 887.2770 889.2118 906.4794 923.1558 923.8796 929.2135 948.9078 956.1769 967.9978 970.4161 976.2672 979.5024 980.1815 989.7858 990.1365 998.7660 1000.3152 1002.6577 1024.6450 1026.3225 1030.9064 1064.4951 1078.4794 1085.7273 1085.8983 1088.3504 1103.5762 1106.3383 1121.5049 1165.4302 1171.9006 1172.8097 1173.6837 1189.8262 1191.0377 1191.4569 1194.8541 1201.2763 1207.4632 1221.0758 1226.8428 1240.0744 1262.9239 1276.1383 1285.5972 1287.5392 1292.0302 1311.2753 1317.8236 1321.6814 1324.9877 1336.9435 1342.0727 1357.8448 1362.2235 1369.9562 1374.7213 1384.6540 1389.1843 1406.5346 1433.4668 1441.9421 1455.7527 1464.0497 1465.0770 1469.6509 1475.3986 1477.6385 1481.7695 1484.2009 1490.8222 1491.5267 1498.0430 1512.7513 1588.3823 1594.4009 1613.0420 1618.2847 1631.7385 2803.5588 2833.4049 2848.0845 2985.2015 2988.2841 2993.4656 3007.3914 3008.5353 3020.4510 3031.4270 3040.5984 3054.8628 3065.6278 3071.0705 3074.1322 3081.1586 3087.0553 3090.4480 3107.2039 3124.2631 3124.9791 3133.8496 3135.1305 3146.4801 3146.6274 3157.1721 3163.3452 3168.1529 3248.2836 1.7796 3.6995 4.7910 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