Gaussian 09 GINC-KIMIK2019 CBGUSER 000209619 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 463.1627699999997 0 1 AuxInfo=1/0/N:25,26,27,28,21,18,19,15,22,23,24,7,8,14,9,10,11,12,13,20,16,17,6,1,4,5,2,3/E:(1,2)(3,4)(6,7)(10,11)(12,13)(15,16)(18,19)(21,22)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:51IOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s4;s5;s6;s9;s10;s11;s11;s2s12;s3s13;s12;s13;s1s14;s15;s20s21;s16;s17;s18;s19;s23s25;s24s26;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31541.inp" -scrdir="/scratch/" chk=000209619.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000209619 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 51 127 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 5 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 28 20 16 50 17 51 6 7 9 6 8 10 11 29 8 30 31 32 33 12 34 35 13 36 37 14 15 16 18 17 19 20 38 21 39 23 24 25 40 26 41 22 22 42 43 27 44 28 45 27 46 28 47 48 49 2.1216 1.3742 1.0008 1.3911 0.9885 1.5096 1.5 1.5016 1.5108 1.5006 1.4981 1.5256 1.1227 1.5519 1.112 1.1033 1.1041 1.1107 1.5037 1.116 1.1158 1.5074 1.1159 1.1208 1.4068 1.4011 1.4137 1.397 1.4115 1.3992 1.3899 1.0941 1.398 1.097 1.3997 1.3985 1.4011 1.0919 1.4 1.0995 1.3929 1.399 1.0887 1.0894 1.3987 1.0842 1.3986 1.085 1.3969 1.0879 1.3963 1.0884 1.0898 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 6 6 7 6 6 8 4 4 4 5 5 11 4 4 4 8 8 30 5 5 5 7 7 32 4 4 4 12 12 34 5 5 5 13 13 36 6 6 14 9 9 16 10 10 17 11 11 20 11 11 21 2 2 12 3 3 13 12 12 25 13 13 26 1 1 14 15 15 22 20 20 21 16 16 27 17 17 28 18 18 27 19 19 28 23 23 25 24 24 26 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 50 51 7 9 9 8 10 10 5 11 29 11 29 29 8 30 31 30 31 31 7 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 15 15 16 18 18 17 19 19 20 38 38 21 39 39 12 23 23 13 24 24 25 40 40 26 41 41 14 22 22 22 42 42 21 43 43 27 44 44 28 45 45 27 46 46 28 47 47 25 48 48 26 49 49 112.7999 111.1022 104.5987 114.435 111.563 105.6768 112.8431 112.8313 108.0318 108.1316 111.9979 110.1495 110.9053 107.5913 107.2417 106.5413 112.8305 110.6909 112.3279 107.0833 107.1326 113.0105 106.6466 111.9621 110.788 107.2034 111.2581 112.8726 106.4007 109.9052 109.5624 106.6405 111.0468 108.7092 112.9038 107.8964 109.8411 106.2023 118.9479 121.5947 119.4008 120.0782 122.069 117.8491 120.3762 122.6607 116.916 119.089 119.6148 121.2918 120.4538 119.6057 119.9405 115.2809 122.4033 122.311 116.512 120.5691 122.9176 120.6663 119.3238 120.0061 121.2454 118.9135 119.8403 118.9646 118.8456 122.1897 120.4122 119.9077 119.6801 118.4537 121.2673 120.279 118.3135 120.9561 120.7303 118.4361 121.0548 120.5089 120.3245 119.6252 120.0489 120.3763 119.6034 120.0202 120.5337 119.4967 119.9695 120.1063 119.67 120.2237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 50 50 51 51 7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 4 4 5 5 29 29 4 4 4 30 30 30 31 31 31 4 4 34 34 35 35 5 5 36 36 37 37 6 6 15 15 6 6 14 14 9 9 18 18 9 9 16 16 10 10 19 19 10 10 17 17 11 11 38 38 11 11 39 39 2 2 12 12 3 3 13 13 12 12 40 40 13 13 41 41 1 1 14 14 15 15 42 42 16 16 44 44 17 17 45 45 18 18 46 46 19 19 47 47 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 16 16 17 17 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 22 22 22 22 22 22 22 22 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 12 23 13 24 5 11 29 5 11 29 8 30 31 8 30 31 12 34 35 12 34 35 4 11 29 4 11 29 7 32 33 7 32 33 13 36 37 13 36 37 14 15 14 15 14 15 5 32 33 5 32 33 5 32 33 16 18 16 18 16 18 17 19 17 19 17 19 20 38 20 38 21 39 21 39 2 23 2 23 25 40 25 40 3 24 3 24 26 41 26 41 1 22 1 22 22 42 22 42 27 44 27 44 28 45 28 45 27 46 27 46 28 47 28 47 21 43 21 43 20 43 20 43 25 48 25 48 26 49 26 49 23 48 23 48 24 49 24 49 161.9898 -18.7878 164.9789 -15.4088 -27.8928 91.3027 -150.3201 94.4844 -146.3202 -27.9429 20.7692 -97.7919 144.9805 -103.4636 137.9752 20.7477 52.6622 -71.4362 171.9387 171.167 47.0685 -69.5565 23.9365 -93.9718 147.031 -99.8109 142.2808 23.2835 -10.4395 -134.2265 108.2333 113.3154 -10.4717 -128.0118 -79.1238 162.3248 44.7508 161.1748 42.6233 -74.9506 41.4031 -141.3488 159.2498 -23.5022 -79.7483 97.4998 -6.5508 117.877 -122.506 109.2899 -126.2823 -6.6652 -131.0678 -6.64 112.9771 -110.924 68.3579 14.8389 -165.8792 131.7037 -49.0144 156.7058 -25.8667 -84.2536 93.1739 31.1024 -151.4701 177.5096 -3.2429 0.2001 179.4476 -177.5739 2.3582 -0.338 179.594 -1.9579 178.8189 178.7303 -0.4929 -179.1288 0.1619 0.1684 179.4591 -2.9255 177.4722 179.5033 -0.099 -177.8471 2.4582 -0.336 179.9693 -179.8685 0.0184 0.8971 -179.216 0.2579 -179.7371 -179.6739 0.3311 -178.6935 1.1397 0.4745 -179.6922 -179.1764 0.6646 0.4103 -179.7487 0.1583 179.7285 -179.1275 0.4426 0.4551 -179.6185 -179.853 0.0734 179.787 -0.1824 -0.1 179.9306 -0.0383 179.9314 179.9567 -0.0736 -0.1303 179.9609 -179.964 0.1273 -0.2896 179.744 179.8685 -0.0978 -0.1794 179.7289 -179.7478 0.1606 -0.1294 179.8367 179.9445 -0.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 295 306 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 51 51 51 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= 22791 NPrTT= 115602 LenC2= 20434 LenP2D= 63615. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 327 RedAO= T EigKep= 5.96D-04 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 295 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00333 0.00500 0.00630 0.00857 0.01268 0.01328 0.01437 0.01522 0.01594 0.01674 0.01758 0.02010 0.02047 0.02074 0.02091 0.02095 0.02099 0.02101 0.02104 0.02109 0.02109 0.02111 0.02114 0.02115 0.02117 0.02123 0.02125 0.02135 0.02144 0.02170 0.02191 0.02201 0.02233 0.02340 0.02578 0.03140 0.03593 0.03803 0.04564 0.05464 0.05784 0.05911 0.06289 0.06340 0.06507 0.06989 0.07517 0.08020 0.08255 0.08535 0.09679 0.09840 0.10177 0.10382 0.13134 0.13412 0.13542 0.13843 0.15243 0.15884 0.15960 0.15983 0.15993 0.15999 0.16000 0.16001 0.16003 0.16005 0.16015 0.16026 0.16156 0.16322 0.17964 0.19386 0.21292 0.21818 0.21980 0.22000 0.22100 0.22483 0.22678 0.23371 0.23531 0.24101 0.24465 0.24671 0.24860 0.24997 0.25096 0.26442 0.27723 0.28994 0.29477 0.29735 0.30531 0.31226 0.31307 0.31580 0.31810 0.31944 0.31969 0.32077 0.32229 0.32425 0.32498 0.32837 0.33178 0.33346 0.33570 0.34055 0.34567 0.34624 0.34844 0.34880 0.34904 0.34963 0.35010 0.35071 0.35244 0.35515 0.37327 0.38475 0.41071 0.41457 0.41583 0.41678 0.42257 0.42431 0.43141 0.44526 0.45035 0.45441 0.45610 0.45721 0.45777 0.45954 0.46039 0.46269 0.46541 0.46798 0.46969 0.49753 0.51039 0.53678 0.81571 1.76674 RFO step: Lambda=-1.44748146D-07. 1 2 3 0.00162954 0.00000181 0.00000000 0.00000146 0.00000132 0.00000132 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 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 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0.00098 -0.00061 -0.00071 -0.00076 -0.00087 -0.00060 -0.00070 0.00159 0.00162 0.00148 0.00152 0.00155 0.00158 0.00008 -0.00002 -0.00005 -0.00016 0.00000 0.00000 0.00015 0.00015 -0.00033 -0.00016 -0.00023 -0.00006 0.00017 0.00013 0.00007 0.00003 0.00024 0.00023 0.00020 0.00019 -0.00018 -0.00012 -0.00015 -0.00009 -0.00019 -0.00007 -0.00008 0.00004 -0.00011 -0.00009 -0.00011 -0.00009 0.00018 0.00022 0.00001 0.00005 -0.00014 -0.00008 -0.00013 -0.00007 -0.00002 -0.00001 0.00002 0.00003 0.00005 0.00006 -0.00001 0.00000 0.00023 0.00013 0.00011 0.00001 -0.00001 0.00009 -0.00004 0.00006 0.00004 0.00003 0.00000 -0.00001 0.00002 0.00005 -0.00004 -0.00001 -0.00004 -0.00003 -0.00005 -0.00004 0.00002 -0.00001 0.00001 -0.00002 4.09047 2.65185 1.90420 2.70937 1.86714 2.83323 2.82516 2.85446 2.85078 2.83268 2.81566 2.90809 2.08783 2.95553 2.08751 2.08251 2.10124 2.08989 2.86745 2.09567 2.09090 2.88572 2.09536 2.09647 2.68231 2.66917 2.68877 2.67662 2.67956 2.68055 2.65817 2.06769 2.67141 2.06919 2.68004 2.67054 2.66917 2.07207 2.66522 2.06690 2.67055 2.67129 2.07111 2.06684 2.66702 2.07196 2.66562 2.07534 2.67489 2.06948 2.67092 2.06868 2.07103 2.06929 1.98605 1.92319 1.77705 2.00445 1.95721 1.86785 2.02557 1.98441 1.87466 1.89618 1.90652 1.96099 1.92815 1.89649 1.83224 1.89848 1.93606 1.92444 1.97387 1.89717 1.81068 1.93621 1.94939 1.92896 1.95225 1.88661 1.94791 1.96830 1.84226 1.89938 1.91915 1.88506 1.97244 1.86136 1.95194 1.88120 1.92686 1.86413 2.05908 2.14191 2.08207 2.10301 2.11354 2.06590 2.14396 2.10092 2.03730 2.08618 2.08206 2.11487 2.10249 2.06294 2.11776 2.05295 2.12315 2.10674 2.07306 2.07774 2.13237 2.11875 2.06626 2.09798 2.13098 2.04952 2.10268 2.08023 2.07741 2.12553 2.10604 2.09785 2.07928 2.06396 2.11181 2.10741 2.09202 2.08768 2.10339 2.08868 2.09765 2.09681 2.08576 2.09813 2.09929 2.09097 2.09394 2.09826 2.09712 2.08873 2.09730 2.08598 2.09076 2.10639 2.39414 -0.77548 2.85606 -0.29205 -0.59044 1.53483 -2.68216 1.52859 -2.62931 -0.56312 0.67659 -1.38305 2.81433 -1.47488 2.74866 0.66285 1.01665 -1.12783 3.10108 3.03421 0.88973 -1.16454 0.27082 -1.81347 2.34870 -1.96562 2.23328 0.11227 0.14986 -1.92156 2.25555 2.41003 0.33860 -1.76748 -1.12974 3.08952 1.05759 2.97560 0.91167 -1.12025 1.18163 -1.94238 -3.02988 0.12929 -0.89088 2.26829 -0.52038 1.55603 -2.62413 1.52158 -2.68519 -0.58217 -2.63343 -0.55703 1.54600 -1.94538 1.15433 0.23795 -2.94552 2.29949 -0.88399 2.48314 -0.70802 -1.74772 1.34431 0.28233 -2.90883 -3.12872 -0.00024 -0.00409 3.12439 3.11578 -0.02683 -0.00801 3.13257 -0.07570 3.09364 3.10664 -0.00720 -3.09276 0.02724 0.00782 3.12782 -0.06199 3.08633 3.12748 -0.00739 -3.08313 0.06319 0.01184 -3.12503 -3.13429 0.01061 0.02067 -3.11761 0.01397 -3.13161 -3.12657 0.01103 -3.11480 0.01199 -0.00209 3.12471 -3.13876 -0.00698 -0.00392 3.12786 0.00089 3.13761 -3.11872 0.01800 -0.00497 -3.14047 3.13177 -0.00373 3.14011 -0.00125 -0.00479 3.13704 -0.00751 3.13385 3.13803 -0.00380 0.01099 -3.14017 -3.11567 0.01636 0.01112 3.14112 -3.12066 0.00934 -0.01040 3.14081 3.13606 0.00409 -0.00682 -3.13672 3.12866 -0.00124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000018 0.009500 0.001630 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.358268e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 28 20 16 50 17 51 6 7 9 6 8 10 11 29 8 30 31 32 33 12 34 35 13 36 37 14 15 16 18 17 19 20 38 21 39 23 24 25 40 26 41 22 22 42 43 27 44 28 45 27 46 28 47 48 49 2.1646 1.4033 1.0077 1.4338 0.9881 1.4993 1.4949 1.5105 1.5085 1.499 1.4899 1.539 1.1048 1.5641 1.1047 1.102 1.1119 1.1059 1.5174 1.109 1.1064 1.5271 1.1088 1.1094 1.4194 1.4125 1.4228 1.4164 1.4179 1.4186 1.4066 1.0942 1.4137 1.095 1.4182 1.4132 1.4125 1.0965 1.4103 1.0938 1.4132 1.4136 1.096 1.0937 1.4113 1.0964 1.4106 1.0982 1.4155 1.0951 1.4134 1.0947 1.0959 1.095 -DE/DX = 0.0|-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 = -0.0001|-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 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 16 17 6 6 7 6 6 8 4 4 4 5 5 11 4 4 4 8 8 30 5 5 5 7 7 32 4 4 4 12 12 34 5 5 5 13 13 36 6 6 14 9 9 16 10 10 17 11 11 20 11 11 21 2 2 12 3 3 13 12 12 25 13 13 26 1 1 14 15 15 22 20 20 21 16 16 27 17 17 28 18 18 27 19 19 28 23 23 25 24 24 26 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 50 51 7 9 9 8 10 10 5 11 29 11 29 29 8 30 31 30 31 31 7 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 15 15 16 18 18 17 19 19 20 38 38 21 39 39 12 23 23 13 24 24 25 40 40 26 41 41 14 22 22 22 42 42 21 43 43 27 44 44 28 45 45 27 46 46 28 47 47 25 48 48 26 49 49 113.8036 110.1867 101.8161 114.8533 112.1335 107.0248 116.0774 113.7064 107.4106 108.6369 109.2442 112.3552 110.4779 108.6569 104.9734 108.7817 110.9351 110.2558 113.0934 108.7002 103.7312 110.9394 111.7014 110.5227 111.8499 108.0992 111.6163 112.7754 105.5528 108.8294 109.9523 108.0003 113.0103 106.654 111.841 107.7849 110.3956 106.8061 117.9729 122.7237 119.296 120.4905 121.097 118.3706 122.8496 120.3648 116.7284 119.5278 119.296 121.1718 120.4628 118.1959 121.3413 117.6256 121.6512 120.7037 118.7781 119.0431 122.1777 121.3957 118.3886 120.2041 122.0944 117.4243 120.4807 119.1896 119.0264 121.7837 120.6669 120.199 119.1337 118.257 120.9974 120.7456 119.8659 119.6153 120.5132 119.6702 120.1853 120.1421 119.5034 120.2139 120.282 119.8049 119.9791 120.2151 120.1564 119.6742 120.1671 119.5192 119.7954 120.6819 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 50 50 51 51 7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 4 4 5 5 29 29 4 4 4 30 30 30 31 31 31 4 4 34 34 35 35 5 5 36 36 37 37 6 6 15 15 6 6 14 14 9 9 18 18 9 9 16 16 10 10 19 19 10 10 17 17 11 11 38 38 11 11 39 39 2 2 12 12 3 3 13 13 12 12 40 40 13 13 41 41 1 1 14 14 15 15 42 42 16 16 44 44 17 17 45 45 18 18 46 46 19 19 47 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 16 16 17 17 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 22 22 22 22 22 22 22 22 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 12 23 13 24 5 11 29 5 11 29 8 30 31 8 30 31 12 34 35 12 34 35 4 11 29 4 11 29 7 32 33 7 32 33 13 36 37 13 36 37 14 15 14 15 14 15 5 32 33 5 32 33 5 32 33 16 18 16 18 16 18 17 19 17 19 17 19 20 38 20 38 21 39 21 39 2 23 2 23 25 40 25 40 3 24 3 24 26 41 26 41 1 22 1 22 22 42 22 42 27 44 27 44 28 45 28 45 27 46 27 46 28 47 28 47 21 43 21 43 20 43 20 43 25 48 25 48 26 49 26 49 23 48 23 48 24 49 24 137.1765 -44.4197 163.7246 -16.6493 -33.8161 87.9481 -153.6717 87.5908 -150.645 -32.2648 38.7893 -79.2118 161.2711 -84.4849 157.514 37.9969 58.2655 -64.6155 177.6908 173.8615 50.9806 -66.7131 15.4681 -103.9443 134.5348 -112.7013 127.8863 6.3654 8.6449 -110.0348 129.282 138.1802 19.5005 -101.1827 -64.6242 177.1193 60.6943 170.5622 52.3057 -64.1193 67.774 -111.227 -173.5318 7.4672 -50.9765 130.0224 -29.8669 89.0994 -150.4037 87.1303 -153.9034 -33.4064 -150.94 -31.9737 88.5233 -111.4274 66.1789 13.6773 -168.7165 131.7853 -50.6084 142.1828 -40.659 -100.222 76.9362 16.0876 -166.7542 -179.2673 -0.0126 -0.2309 179.0238 178.5212 -1.5373 -0.4672 179.4744 -4.3186 177.2617 178.0109 -0.4088 -177.212 1.5532 0.4438 179.209 -3.5657 176.8206 179.1795 -0.4342 -176.6399 3.6269 0.6872 -179.046 -179.5705 0.6121 1.1892 -178.6283 0.807 -179.4231 -179.1327 0.6372 -178.4754 0.6743 -0.1202 179.0295 -179.8297 -0.3953 -0.217 179.2174 0.0521 179.7722 -178.6909 1.0292 -0.2875 -179.9388 179.4376 -0.2136 179.9018 -0.079 -0.2804 179.7387 -0.4297 179.5512 179.798 -0.2211 0.6274 -179.9203 -178.5146 0.9378 0.636 179.9703 -178.7986 0.5357 -0.5939 179.9565 179.6862 0.2366 -0.392 -179.7202 179.2584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 463.1627699999997 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0.12280 0.38173 0.02368 -0.02971 -0.03706 -0.01579 0.08205 0.04558 -0.06787 0.11807 0.49388 -0.05781 -0.00171 0.00217 0.00747 0.00427 0.00202 -0.03340 -0.00900 0.00338 -0.00166 0.02854 -0.01317 0.02663 -0.03355 -0.00773 -0.04461 -0.04333 -0.01215 -0.03258 0.00752 -0.00138 -0.03114 -0.02635 0.00095 0.00822 -0.00297 0.00078 0.00746 -0.00888 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 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 1 3.7736 2.9313 -3.5764 5.9685 -176.3929 -176.8792 -160.1063 -1.9203 -4.0169 -0.0302 -5.2667 -5.7531 11.0198 -1.9203 -4.0169 -0.0302 132.6562 166.2563 -273.5543 98.8339 37.0019 -88.3998 108.4550 102.4172 -55.8940 -48.6313 -6148.3019 -5002.5128 -4876.7694 -728.5602 702.3081 -816.9632 1246.7060 707.8719 1224.1871 -1792.7611 -1771.9264 -1553.1939 466.4118 236.9206 -209.7368 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 463.1627699999997 AuxInfo=1/0/N:25,26,27,28,21,18,19,15,22,23,24,7,8,14,9,10,11,12,13,20,16,17,6,1,4,5,2,3/E:(1,2)(3,4)(6,7)(10,11)(12,13)(15,16)(18,19)(21,22)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:51IOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s4;s5;s6;s9;s10;s11;s11;s2s12;s3s13;s12;s13;s1s14;s15;s20s21;s16;s17;s18;s19;s23s25;s24s26;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1737712 0.0887716 0.0802078 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 316 316 318 318 318 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 22791 NPrTT= 115602 LenC2= 20427 LenP2D= 63418. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 327 RedAO= T EigKep= 6.77D-04 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 316 316 317 317 317 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 1 1 -1159.64767985104 -1159.76819027617 -0.120510425132 -1160.01148486350 -0.243294587324 -1160.02266530416 -0.011180440661 -1160.04488471409 -0.022219409931 -1160.04588966857 -0.001004954479 -1160.04593181227 -0.000042143703 -1160.04594682844 -0.000015016165 -1160.04594747008 -0.000000641646 -1160.04594764759 -0.000000177509 -1160.04594765830 -0.000000010707 -1160.04594766045 -0.000000002156 -1160.04594766065 -0.000000000194 -1160.04594766059 0.000000000055 -1160.04594766 14 1.147182314235e+03 -7.930956094587e+03 3.006573576465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 343363 IEndB= 343363 NGot= 939524096 MDV= 939304630 LenX= 939304630 LenY= 939197260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1.48463741e+00 1.15327517e+00 -1.40705258e+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 53 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012074385 -0.005672383 0.001571633 0.014051507 0.013021651 -0.010041972 -0.008834688 0.023498974 -0.013712801 0.004580708 0.009202357 -0.010700053 -0.002732813 0.013796983 -0.010235208 0.001460166 0.000026368 0.004968984 -0.010289756 -0.013008837 0.011921513 0.011062720 -0.010229333 0.008981663 -0.003967731 0.009229439 0.004656696 -0.003715423 0.007763341 0.003114744 0.000418767 0.005128879 -0.003312171 0.000432353 0.004950219 -0.000690500 -0.000697424 0.004084522 -0.003931429 -0.007146919 0.007621015 -0.004712093 0.012027180 0.002769257 -0.000314833 -0.005385075 0.000335697 0.005686061 0.003111542 -0.007967304 0.005367372 -0.005384740 -0.003178682 0.004778834 0.000550934 -0.007052580 0.011720787 -0.007015179 -0.003502540 0.000711131 0.006466781 -0.003137238 0.002328632 0.004270581 -0.012465194 0.005909766 -0.001844675 -0.001861172 -0.000620232 -0.000038927 -0.001202762 0.001232716 -0.009991518 -0.007510047 0.002624365 0.003625259 -0.008541498 0.004447292 -0.000813508 -0.005154329 -0.010932543 0.006768683 -0.006230509 -0.008776834 0.000162569 0.005460338 0.011037237 0.003577831 0.003725332 -0.000601858 -0.002467639 -0.000576098 -0.004404342 0.001353706 -0.000770231 -0.004723044 -0.003487800 0.004557537 0.001429029 -0.001958285 -0.003582545 0.000724148 0.003747149 -0.002727791 -0.001573830 -0.003262841 -0.004003991 0.000848685 0.005871918 -0.004774711 0.004755584 0.002562696 0.001130102 0.000585099 -0.006916506 -0.000134153 0.004465997 -0.001614228 0.000167247 0.002524084 0.002188263 0.005512036 -0.008034547 0.003569975 -0.002963456 0.001632298 -0.000701047 -0.002829377 0.001243396 0.004607370 0.002245608 -0.006864681 0.000588966 0.003084088 -0.008215597 -0.003749696 -0.003165641 -0.000581893 0.001823672 -0.004147248 0.000974350 -0.001103248 -0.001989572 -0.003503753 0.002067032 -0.002436086 -0.002788954 0.002293102 0.002888171 0.009096791 0.001952623 0.000616149 -0.000065719 0.023498974 0.006060025 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1160.06643380755 -1160.06647497305 -0.000041165493 -1160.06647480105 0.000000171995 -1160.06647513577 -0.000000334721 -1160.06647515753 -0.000000021754 -1160.06647516197 -0.000000004446 -1160.06647516187 0.000000000098 -1160.06647516197 -0.000000000096 -1160.06647516 8 1.146215527353e+03 -7.898690290213e+03 2.990914900245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 343363 IEndB= 343363 NGot= 939524096 MDV= 939304630 LenX= 939304630 LenY= 939197260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.825967 -18.762817 -13.990022 -13.989616 -9.984252 -9.957821 -9.949450 -9.945723 -9.926873 -9.926175 -9.923984 -9.920196 -9.919847 -9.918921 -9.915570 -9.911014 -9.910099 -9.910042 -9.909995 -9.907518 -9.905732 -9.904699 -9.904452 -9.902267 -9.899257 -9.898328 -9.897113 -0.994774 -0.943336 -0.877623 -0.801590 -0.784119 -0.780266 -0.766482 -0.709890 -0.699939 -0.690566 -0.684224 -0.683831 -0.663721 -0.657154 -0.630939 -0.617368 -0.605238 -0.580383 -0.560693 -0.554247 -0.545018 -0.538095 -0.531843 -0.519905 -0.505565 -0.496106 -0.484136 -0.458871 -0.454461 -0.450889 -0.437586 -0.430145 -0.422923 -0.413581 -0.406429 -0.402379 -0.400446 -0.390218 -0.386290 -0.384761 -0.380516 -0.373667 -0.371186 -0.359773 -0.354672 -0.351940 -0.350364 -0.343685 -0.340169 -0.337619 -0.328618 -0.325044 -0.319743 -0.313535 -0.312264 -0.306761 -0.301454 -0.299099 -0.298606 -0.289193 -0.286502 -0.256035 -0.251281 -0.233878 -0.225819 -0.223804 -0.217588 -0.216971 -0.203046 -0.192898 -0.180508 -0.157070 -0.057961 -0.052660 -0.043743 -0.040311 -0.036186 -0.033327 -0.023926 0.004815 0.043291 0.051398 0.056395 0.063068 0.070627 0.080015 0.087258 0.089121 0.095350 0.099465 0.109123 0.111717 0.113323 0.117308 0.121795 0.127327 0.130909 0.134309 0.136686 0.140238 0.143258 0.147691 0.150767 0.152263 0.152745 0.162353 0.165024 0.171528 0.174988 0.182198 0.182928 0.191407 0.198222 0.201122 0.208140 0.209419 0.212931 0.216160 0.219086 0.226393 0.237612 0.241012 0.245052 0.246388 0.248742 0.256292 0.264920 0.269209 0.272593 0.273753 0.278750 0.282310 0.287103 0.293159 0.301027 0.303999 0.309837 0.315178 0.322458 0.326787 0.333001 0.336383 0.340446 0.342548 0.348403 0.357156 0.357489 0.361912 0.366145 0.366816 0.370593 0.373456 0.378911 0.381939 0.383345 0.385537 0.391012 0.393257 0.395675 0.400899 0.403799 0.405968 0.411353 0.412580 0.419702 0.422703 0.429779 0.431857 0.433877 0.441108 0.446480 0.451057 0.456811 0.468892 0.473894 0.478368 0.483311 0.490813 0.493892 0.505101 0.510908 0.522181 0.532031 0.537700 0.543365 0.554020 0.563083 0.572134 0.583245 0.587625 0.591307 0.606056 0.609347 0.617340 0.626251 0.635648 0.644467 0.653762 0.665291 0.671606 0.674699 0.682928 0.689085 0.693546 0.707809 0.724197 0.749262 0.752920 0.761352 0.773279 0.778106 0.783132 0.792943 0.799966 0.821442 0.831633 0.860169 0.864296 0.879016 0.884212 0.898157 0.910711 0.914248 0.920145 0.928836 0.937556 0.951088 0.956765 0.969145 0.974827 0.985136 0.994623 0.997932 1.006776 1.019975 1.031485 1.040788 1.055407 1.070582 1.081814 1.096779 1.107396 1.120431 1.123887 1.134228 1.144193 1.147939 1.159397 1.169411 1.175431 1.184975 1.203771 1.218390 1.220531 1.239767 1.267572 1.284067 1.302679 1.313747 1.335149 1.362457 1.377008 1.394704 1.426439 1.465095 1.485906 1.494204 1.509627 1.617905 1.677754 1.732440 1.786273 13.005406 22.304714 22.321559 22.348019 22.523099 22.529224 22.546842 22.551527 22.564350 22.575087 22.585947 22.613802 22.638793 22.655645 22.660824 22.661568 22.670739 22.686848 22.699094 22.712085 22.728812 22.777106 22.788514 22.797265 31.543457 31.603158 41.498409 41.574500 29.117362 29.116465 22.048395 22.048564 15.956404 15.956351 15.957267 15.957275 15.956965 15.954403 15.954456 15.958430 15.956070 15.957176 15.956952 15.955478 15.953704 15.954185 15.955450 15.955631 15.953958 15.956162 15.953256 15.954621 15.954709 15.954063 15.955915 2.577187 2.560015 1.620602 1.720782 1.627802 1.479757 1.582227 1.554643 1.488370 1.613705 1.576518 1.593262 1.706293 1.610650 1.489737 0.921064 1.598490 1.577057 1.576999 1.561355 1.446245 1.483691 1.539266 1.483832 1.493593 1.507136 1.439469 1.068482 1.178530 1.287471 1.249147 1.310431 1.303050 1.343569 1.230294 1.391670 1.361978 1.324678 1.332054 1.266956 1.271050 1.500196 1.374122 1.266147 1.131653 1.437633 1.471277 1.352559 1.426582 1.372678 1.364527 1.337784 1.290673 1.305692 1.367823 1.459148 1.506245 1.533446 1.501007 1.317422 1.470947 1.988087 0.848939 1.184747 0.584332 1.173535 1.441768 1.306907 0.908310 1.649118 1.776577 1.799110 1.261450 1.378846 1.429156 1.545272 1.419716 1.440676 1.586389 1.570475 0.326722 0.296483 0.340950 1.561706 1.611483 1.453017 1.394177 1.548362 1.471060 1.499739 1.286229 1.528267 1.454784 1.542981 1.349885 1.345684 1.252963 1.358088 1.283501 1.364762 1.345868 1.328931 1.652014 1.476693 1.377139 1.353595 1.449080 1.557340 1.398315 1.489584 1.290370 1.477651 1.650965 1.641976 1.205839 1.619769 1.451713 1.389251 1.580891 1.251606 1.538144 1.256544 1.389793 1.227934 1.356790 1.315365 1.548325 1.381728 1.382211 1.453233 1.365480 1.544918 1.553942 1.364424 1.547821 1.479318 1.563011 1.632707 1.733701 1.683138 1.669195 1.604093 1.649656 1.491723 1.722633 1.758804 1.722282 1.731292 1.751721 1.810279 2.108895 1.908137 1.672556 2.221092 2.082863 1.853951 1.730603 1.825526 1.689300 2.069820 1.816926 1.999247 2.023015 1.848751 2.174275 2.061390 1.938020 2.028959 2.152941 2.060111 1.738347 2.270598 1.944173 2.036571 1.965513 2.052469 1.783075 2.013374 2.077905 1.785484 1.890513 2.074810 1.932887 2.088487 2.071263 1.982061 2.019422 2.105237 1.980963 1.991460 1.967715 2.520235 2.679539 2.649050 2.911699 2.994524 1.905133 2.109258 2.315289 1.983395 1.991479 2.395647 2.372618 2.404120 2.753860 2.677805 2.443362 2.488189 2.370208 1.840764 1.882780 2.473208 2.565939 2.655047 2.568826 2.569284 2.469557 2.548490 2.808540 2.672142 2.625576 2.787061 2.756139 2.943949 2.912452 2.876253 2.796835 2.819376 2.850530 2.867485 2.767170 2.773387 2.768123 2.742677 2.920537 2.769115 2.820157 2.809199 2.942575 2.758655 2.957303 2.585932 2.623862 2.802345 2.741992 2.622332 2.761881 2.812135 2.728020 2.728871 2.807491 2.660716 2.855134 2.704822 2.863876 2.775159 3.028263 2.747186 3.054330 2.776837 3.145284 2.832126 3.025170 2.949234 3.077771 2.915747 3.067832 3.057469 3.754267 4.247310 4.991733 5.178808 2.856227 57.405902 57.404766 57.405661 57.404720 57.407976 57.406929 57.378358 57.406535 57.404330 57.405628 57.388677 57.401713 57.402575 57.394745 57.396149 57.395292 57.391179 57.391413 57.396577 57.400347 57.383684 57.383101 57.381885 80.073127 80.068338 105.844311 105.843322 1.146215527353D+03 PT27244.500S 2017-11-12T03:32:28.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 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 1.03487 0.96075 0.78876 1.00172 1.05387 0.41012 0.74591 0.85004 0.01518 0.03825 0.03570 1.13223 0.85948 0.93933 0.90921 1.09145 1.19221 1.19677 0.29927 0.43784 0.40781 1.13224 0.85951 0.93853 0.90837 1.23300 1.11327 1.13128 0.48758 0.34515 0.34301 1.15956 0.83062 0.84251 0.78192 1.06461 0.99343 0.90937 0.25711 0.20062 0.07005 1.15950 0.83069 0.83503 0.78717 1.03409 1.03924 0.90764 0.23874 0.24363 0.07604 1.17443 0.81377 0.73120 0.68070 0.75870 0.85613 0.94294 0.05446 0.03414 0.20235 1.17434 0.81417 0.73428 0.63373 0.85931 0.91926 0.85375 0.10204 0.20202 0.14916 1.17435 0.81418 0.73466 0.62371 0.88312 0.89779 0.84864 0.12028 0.17842 0.13070 1.17429 0.81411 0.72707 0.70910 0.92551 0.87192 0.85039 0.19197 0.16448 0.11192 1.17427 0.81404 0.72422 0.71745 0.92095 0.88169 0.84945 0.17258 0.14703 0.12027 1.17440 0.81378 0.76173 0.37718 0.92310 0.88673 0.78098 -0.23658 -0.08817 0.16262 1.17430 0.81386 0.75206 0.37700 0.87698 0.85335 0.89304 0.02360 0.06703 -0.17015 1.17433 0.81385 0.75566 0.37554 0.82151 0.90205 0.88921 0.14722 -0.04707 -0.16602 1.17435 0.81386 0.75498 0.53795 0.95073 0.89217 0.79059 0.18270 -0.01572 0.16733 1.17435 0.81394 0.75275 0.54506 0.94448 0.89927 0.78665 0.20294 0.04608 0.19962 1.17440 0.81381 0.77264 0.33292 0.79685 0.79335 0.96352 0.11465 0.10564 -0.01494 1.17440 0.81382 0.76960 0.35588 0.83775 0.76606 0.94905 0.17557 0.03950 -0.01696 1.17437 0.81398 0.75440 0.53697 0.86128 0.82945 0.93422 0.16035 0.13252 0.15424 1.17437 0.81389 0.75527 0.53474 0.79269 0.88695 0.94366 0.15249 0.07094 0.17264 1.17449 0.81390 0.74490 0.68735 0.80938 0.90336 0.84002 0.04351 0.08721 0.25241 1.17438 0.81408 0.75529 0.51037 0.92816 0.90538 0.79061 0.07988 0.06266 0.21821 1.17436 0.81407 0.75580 0.51556 0.90598 0.92152 0.80321 -0.08979 0.18272 0.21158 1.17428 0.81408 0.74503 0.52251 0.88426 0.86385 0.90838 0.18137 0.18627 0.14082 1.17429 0.81409 0.74531 0.52269 0.84206 0.90064 0.91394 0.21460 0.13314 0.16058 1.17434 0.81415 0.75064 0.51819 0.87784 0.85084 0.90591 0.18500 0.20815 -0.01851 1.17435 0.81412 0.75169 0.51831 0.81373 0.91059 0.90756 0.20437 0.18837 -0.01478 1.17439 0.81412 0.75613 0.52039 0.85425 0.83004 0.93307 0.07465 0.15436 0.09223 1.17439 0.81413 0.75585 0.51756 0.80804 0.88781 0.92436 0.20714 0.07156 0.05348 0.50583 0.21488 0.51387 0.24056 0.51585 0.26123 0.51653 0.27339 0.51495 0.25057 0.51091 0.25345 0.51179 0.26737 0.50960 0.25991 0.50268 0.20178 0.51002 0.22039 0.51548 0.24603 0.51730 0.23448 0.51292 0.25837 0.51928 0.24755 0.51650 0.23402 0.51901 0.25488 0.51885 0.25327 0.51909 0.24883 0.51891 0.24690 0.51889 0.25434 0.51862 0.25034 0.46279 0.15663 0.48122 0.15648 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 I O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.064828 -0.465626 -0.491945 -0.109780 -0.151768 -0.248835 -0.442065 -0.405848 -0.540759 -0.521942 0.444223 0.338935 0.333720 -0.248932 -0.365150 0.147157 0.135350 -0.351790 -0.297646 -0.356544 -0.239014 -0.195018 -0.420839 -0.421334 -0.266555 -0.268326 -0.203639 -0.214321 0.279294 0.245568 0.222917 0.210083 0.234476 0.235638 0.220837 0.230491 0.295540 0.269592 0.238494 0.248219 0.228717 0.233169 0.249484 0.226114 0.227880 0.232082 0.234189 0.226770 0.231032 0.380579 0.362299 0.00000 -9.95782 -9.94945 -9.94572 -9.92687 -9.92617 -9.92398 -9.92020 -9.91985 -9.91892 -9.91557 -9.91101 -9.91010 -9.91004 -9.90999 -9.90752 -9.90573 -9.90470 -9.90445 -9.90227 -9.89926 -9.89833 -9.89711 -0.99477 -0.94334 -0.87762 -0.80159 -0.78412 -0.78027 -0.76648 -0.70989 -0.69994 -0.69057 -0.68422 -0.68383 -0.66372 -0.65715 -0.63094 -0.61737 -0.60524 -0.58038 -0.56069 -0.55425 -0.54502 -0.53809 -0.53184 -0.51990 -0.50556 -0.49611 -0.48414 -0.45887 -0.45446 -0.45089 -0.43759 -0.43014 -0.42292 -0.41358 -0.40643 -0.40238 -0.40045 -0.39022 -0.38629 -0.38476 -0.38052 -0.37367 -0.37119 -0.35977 -0.35467 -0.35194 -0.35036 -0.34368 -0.34017 -0.33762 -0.32862 -0.32504 -0.31974 -0.31354 -0.31226 -0.30676 -0.30145 -0.29910 -0.29861 -0.28919 -0.28650 -0.25604 -0.25128 -0.23388 -0.22582 -0.22380 -0.21759 -0.21697 -0.20305 -0.19290 -0.18051 -0.15707 -0.05796 -0.05266 -0.04374 -0.04031 -0.03619 -0.03333 -0.02393 0.00481 0.04329 0.05140 0.05640 0.06307 0.07063 0.08001 0.08726 0.08912 0.09535 0.09946 0.10912 0.11172 0.11332 0.11731 0.12180 0.12733 0.13091 0.13431 0.13669 0.14024 0.14326 0.14769 0.15077 0.15226 0.15275 0.16235 0.16502 0.17153 0.17499 0.18220 0.18293 0.19141 0.19822 0.20112 0.20814 0.20942 0.21293 0.21616 0.21909 0.22639 0.23761 0.24101 0.24505 0.24639 0.24874 0.25629 0.26492 0.26921 0.27259 0.27375 0.27875 0.28231 0.28710 0.29316 0.30103 0.30400 0.30984 0.31518 0.32246 0.32679 0.33300 0.33638 0.34045 0.34255 0.34840 0.35716 0.35749 0.36191 0.36615 0.36682 0.37059 0.37346 0.37891 0.38194 0.38335 0.38554 0.39101 0.39326 0.39567 0.40090 0.40380 0.40597 0.41135 0.41258 0.41970 0.42270 0.42978 0.43186 0.43388 0.44111 0.44648 0.45106 0.45681 0.46889 0.47389 0.47837 0.48331 0.49081 0.49389 0.50510 0.51091 0.52218 0.53203 0.53770 0.54337 0.55402 0.56308 0.57213 0.58324 0.58763 0.59131 0.60606 0.60935 0.61734 0.62625 0.63565 0.64447 0.65376 0.66529 0.67161 0.67470 0.68293 0.68909 0.69355 0.70781 0.72420 0.74926 0.75292 0.76135 0.77328 0.77811 0.78313 0.79294 0.79997 0.82144 0.83163 0.86017 0.86430 0.87902 0.88421 0.89816 0.91071 0.91425 0.92014 0.92884 0.93756 0.95109 0.95676 0.96914 0.97483 0.98514 0.99462 0.99793 1.00678 1.01997 1.03149 1.04079 1.05541 1.07058 1.08181 1.09678 1.10740 1.12043 1.12389 1.13423 1.14419 1.14794 1.15940 1.16941 1.17543 1.18498 1.20377 1.21839 1.22053 1.23977 1.26757 1.28407 1.30268 1.31375 1.33515 1.36246 1.37701 1.39470 1.42644 1.46509 1.48591 1.49420 1.50963 1.61790 1.67775 1.73244 1.78627 13.00541 22.30471 22.32156 22.34802 22.52310 22.52922 22.54684 22.55153 22.56435 22.57509 22.58595 22.61380 22.63879 22.65564 22.66082 22.66157 22.67074 22.68685 22.69909 22.71209 22.72881 22.77711 22.78851 22.79726 31.54346 31.60316 41.49841 41.57450 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 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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 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 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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 1.03571 0.95779 0.87227 0.92841 1.03334 0.56615 0.64303 0.81474 0.02169 0.03217 0.03501 1.13222 0.85955 0.93492 0.90966 1.04112 1.16181 1.27367 0.26257 0.44803 0.47273 1.13224 0.85957 0.93352 0.91733 1.23313 1.15483 1.08054 0.51425 0.40658 0.30908 1.15956 0.83062 0.84303 0.77484 1.06204 1.00568 0.89883 0.23116 0.22410 0.05093 1.15940 0.83082 0.82387 0.77640 1.03198 1.03012 0.94269 0.21264 0.22065 0.11281 1.17440 0.81379 0.73002 0.70151 0.76323 0.85414 0.94803 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0.22712 0.51577 0.25528 0.51406 0.23907 0.51401 0.26212 0.51301 0.26681 0.51556 0.25591 0.51528 0.25045 0.51603 0.26045 0.51525 0.25239 0.45154 0.14346 0.47746 0.14902 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 I O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.059677 -0.496269 -0.541069 -0.080802 -0.141378 -0.278519 -0.463247 -0.417649 -0.525916 -0.532376 0.508174 0.330177 0.348349 -0.291516 -0.389976 0.122316 0.161842 -0.356368 -0.311368 -0.339760 -0.238519 -0.192079 -0.389688 -0.401626 -0.256797 -0.259365 -0.208164 -0.216627 0.262828 0.250245 0.232661 0.209648 0.223904 0.243556 0.217736 0.235270 0.255437 0.272809 0.262938 0.254238 0.260194 0.228951 0.246878 0.223874 0.220187 0.228525 0.234275 0.223512 0.232358 0.404997 0.373521 0.00000 1.64342100e+00 7.61984060e-01 -9.15652241e-01 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0.000010832 -0.000007515 -0.000004166 -0.000007770 -0.000000908 0.000003562 0.000006994 -0.000004628 0.000001948 -0.000016315 0.000007045 -0.000011177 -0.000001906 -0.000002009 -0.000012972 0.000003167 -0.000003405 0.000004248 -0.000000028 0.000004841 0.000005517 -0.000013459 0.000004802 0.000002059 0.000013297 -0.000007337 -0.000010005 0.000001868 0.000015340 0.000004745 0.000006249 -0.000000610 -0.000005132 0.000003609 -0.000003040 0.000017987 -0.000034195 0.000007769 0.000034317 0.000010056 0.000016935 463.1627699999997 AuxInfo=1/0/N:25,26,27,28,21,18,19,15,22,23,24,7,8,14,9,10,11,12,13,20,16,17,6,1,4,5,2,3/E:(1,2)(3,4)(6,7)(10,11)(12,13)(15,16)(18,19)(21,22)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:51IOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s4;s5;s6;s9;s10;s11;s11;s2s12;s3s13;s12;s13;s1s14;s15;s20s21;s16;s17;s18;s19;s23s25;s24s26;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000209619 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C23H23IN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 463.1627699999997 0 1 AuxInfo=1/0/N:25,26,27,28,21,18,19,15,22,23,24,7,8,14,9,10,11,12,13,20,16,17,6,1,4,5,2,3/E:(1,2)(3,4)(6,7)(10,11)(12,13)(15,16)(18,19)(21,22)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:51IOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s4;s5;s6;s9;s10;s11;s11;s2s12;s3s13;s12;s13;s1s14;s15;s20s21;s16;s17;s18;s19;s23s25;s24s26;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-400.inp" -scrdir="/scratch/" chk=000209619-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000209619 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 51 127 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 5 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000532 0.000095 0.047448 0.016484 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.313679e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2601.4933908769 327 759 327 99 99 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 51 51 51 1.00e+00 60 F C23H23IN2O2 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 0 463.1627699999997 AuxInfo=1/0/N:25,26,27,28,21,18,19,15,22,23,24,7,8,14,9,10,11,12,13,20,16,17,6,1,4,5,2,3/E:(1,2)(3,4)(6,7)(10,11)(12,13)(15,16)(18,19)(21,22)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:51IOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s4;s5;s6;s9;s10;s11;s11;s2s12;s3s13;s12;s13;s1s14;s15;s20s21;s16;s17;s18;s19;s23s25;s24s26;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1737712 0.0887716 0.0802078 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= 22791 NPrTT= 115602 LenC2= 20427 LenP2D= 63418. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 327 RedAO= T EigKep= 6.77D-04 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 319 319 319 321 321 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 1 1 -1159.69554072484 -1159.80058711322 -0.105046388382 -1160.02514774284 -0.224560629619 -1160.04110210131 -0.015954358466 -1160.06511517848 -0.024013077178 -1160.06635940919 -0.001244230702 -1160.06640444141 -0.000045032224 -1160.06642613896 -0.000021697550 -1160.06642739475 -0.000001255787 -1160.06642766562 -0.000000270876 -1160.06642768745 -0.000000021827 -1160.06642769129 -0.000000003839 -1160.06642769155 -0.000000000265 -1160.06642769148 0.000000000073 -1160.06642769 14 1.146215435117e+03 -7.898690076867e+03 2.990914823182e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 343903 IEndB= 343903 NGot= 939524096 MDV= 939304090 LenX= 939304090 LenY= 939196720 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523255 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.26D-14 1.00D-09 XBig12= 5.39D+02 8.58D+00. AX will form 156 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.26D-14 1.00D-09 XBig12= 1.45D+02 2.74D+00. 153 vectors produced by pass 2 Test12= 2.26D-14 1.00D-09 XBig12= 5.79D-01 1.60D-01. 153 vectors produced by pass 3 Test12= 2.26D-14 1.00D-09 XBig12= 2.02D-04 1.31D-03. 109 vectors produced by pass 4 Test12= 2.26D-14 1.00D-09 XBig12= 4.38D-08 1.94D-05. 6 vectors produced by pass 5 Test12= 2.26D-14 1.00D-09 XBig12= 4.53D-12 1.45D-07. 3 vectors produced by pass 6 Test12= 2.26D-14 1.00D-09 XBig12= 2.72D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 733 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.112 -3.822 264.230 11.016 -24.743 264.817 560.118 1.151 477.665 36.195 -69.114 502.045 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14370.800S 2017-11-12T04:32:39.000+01:00 -18.82596 -18.76282 -13.99004 -13.98961 -9.98426 -9.95782 -9.94945 -9.94572 -9.92687 -9.92617 -9.92399 -9.92020 -9.91985 -9.91892 -9.91558 -9.91102 -9.91009 -9.91004 -9.91000 -9.90752 -9.90574 -9.90470 -9.90445 -9.90226 -9.89927 -9.89833 -9.89712 -0.99477 -0.94334 -0.87762 -0.80159 -0.78412 -0.78027 -0.76649 -0.70989 -0.69994 -0.69057 -0.68423 -0.68383 -0.66372 -0.65715 -0.63094 -0.61737 -0.60524 -0.58038 -0.56069 -0.55425 -0.54502 -0.53809 -0.53184 -0.51990 -0.50556 -0.49611 -0.48414 -0.45887 -0.45446 -0.45089 -0.43759 -0.43015 -0.42293 -0.41358 -0.40643 -0.40238 -0.40045 -0.39022 -0.38629 -0.38476 -0.38051 -0.37367 -0.37119 -0.35977 -0.35467 -0.35194 -0.35037 -0.34368 -0.34017 -0.33762 -0.32862 -0.32505 -0.31974 -0.31353 -0.31227 -0.30676 -0.30145 -0.29910 -0.29860 -0.28919 -0.28650 -0.25604 -0.25128 -0.23388 -0.22579 -0.22380 -0.21759 -0.21697 -0.20304 -0.19290 -0.18051 -0.15707 -0.05796 -0.05266 -0.04374 -0.04032 -0.03619 -0.03333 -0.02392 0.00482 0.04316 0.05131 0.05632 0.06307 0.07062 0.08001 0.08726 0.08912 0.09535 0.09946 0.10913 0.11173 0.11333 0.11731 0.12179 0.12733 0.13092 0.13431 0.13667 0.14024 0.14325 0.14769 0.15076 0.15226 0.15274 0.16234 0.16502 0.17153 0.17499 0.18219 0.18293 0.19141 0.19822 0.20114 0.20814 0.20941 0.21293 0.21616 0.21908 0.22639 0.23761 0.24101 0.24506 0.24636 0.24876 0.25629 0.26493 0.26921 0.27255 0.27373 0.27874 0.28232 0.28710 0.29317 0.30104 0.30398 0.30986 0.31518 0.32245 0.32677 0.33302 0.33637 0.34042 0.34257 0.34837 0.35716 0.35750 0.36192 0.36615 0.36683 0.37058 0.37344 0.37891 0.38196 0.38334 0.38553 0.39103 0.39324 0.39571 0.40089 0.40378 0.40596 0.41136 0.41257 0.41972 0.42270 0.42977 0.43185 0.43388 0.44110 0.44647 0.45104 0.45677 0.46891 0.47387 0.47835 0.48331 0.49080 0.49388 0.50507 0.51090 0.52221 0.53203 0.53771 0.54335 0.55401 0.56310 0.57212 0.58321 0.58763 0.59128 0.60604 0.60935 0.61731 0.62624 0.63565 0.64444 0.65376 0.66528 0.67160 0.67469 0.68293 0.68910 0.69354 0.70781 0.72419 0.74927 0.75293 0.76135 0.77326 0.77808 0.78312 0.79293 0.79997 0.82142 0.83165 0.86015 0.86429 0.87903 0.88423 0.89814 0.91071 0.91425 0.92014 0.92884 0.93755 0.95108 0.95676 0.96914 0.97480 0.98515 0.99461 0.99794 1.00676 1.01996 1.03149 1.04078 1.05538 1.07055 1.08181 1.09677 1.10738 1.12042 1.12387 1.13421 1.14419 1.14793 1.15941 1.16942 1.17542 1.18495 1.20377 1.21838 1.22053 1.23976 1.26758 1.28407 1.30267 1.31373 1.33514 1.36245 1.37703 1.39471 1.42644 1.46508 1.48590 1.49419 1.50963 1.61789 1.67771 1.73244 1.78627 13.00539 22.30471 22.32156 22.34802 22.52309 22.52922 22.54684 22.55153 22.56435 22.57508 22.58595 22.61380 22.63879 22.65564 22.66082 22.66157 22.67074 22.68685 22.69909 22.71209 22.72882 22.77710 22.78851 22.79727 31.54345 31.60315 41.49842 41.57449 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 I O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.059709 -0.496279 -0.541017 -0.080709 -0.141418 -0.278539 -0.463113 -0.417787 -0.526268 -0.532370 0.508396 0.330089 0.348516 -0.291429 -0.390061 0.122534 0.161784 -0.356325 -0.311266 -0.339855 -0.238590 -0.192083 -0.389742 -0.401524 -0.256762 -0.259476 -0.208180 -0.216602 0.262769 0.250248 0.232650 0.209652 0.223926 0.243668 0.217808 0.235234 0.255458 0.272728 0.262920 0.254252 0.260050 0.228993 0.246880 0.223837 0.220164 0.228497 0.234299 0.223521 0.232336 0.404971 0.373507 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 I O O N N C C C C C C C C C C C C C C C C C C C C C C C 0.059709 -0.091308 -0.167511 -0.080709 -0.141418 -0.015770 0.019785 0.015791 -0.064792 -0.041678 0.508396 0.330089 0.348516 -0.018701 -0.127141 0.122534 0.161784 -0.102072 -0.051216 -0.339855 -0.009596 0.054797 -0.165906 -0.181359 -0.028265 -0.025178 0.015342 0.015734 0.00000 1.74934571e+00 -8.15730925e-01 -6.27904416e-01 3.06111701e+02 -3.82189487e+00 2.64230225e+02 1.10159189e+01 -2.47430775e+01 2.64817293e+02 -7.8845 -6.6752 0.0002 0.0005 0.0005 1.9064 9.9820 19.1254 30.2634 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.2479 19.0900 30.2568 42.8988 56.2337 68.8816 72.6851 97.4776 108.8160 116.4470 133.5602 155.1393 164.8732 182.8537 185.5740 232.4868 244.3890 260.2818 268.5047 272.2838 295.0835 305.5274 319.9470 326.3921 347.9797 373.8659 406.8806 433.8114 439.0273 447.2038 458.2857 481.2894 516.7264 522.4263 529.5332 540.6357 546.7519 590.8535 596.0436 624.8974 640.7185 651.5684 665.5805 696.9133 703.5776 718.5111 735.9100 755.2727 757.5198 762.4768 775.5053 781.6985 788.9809 829.2243 843.6902 843.9318 848.3345 852.7585 870.7116 883.0896 905.6844 924.5503 930.2136 938.6899 941.6648 966.3685 974.5343 977.2178 981.7036 986.8363 990.3770 999.6814 1035.6468 1039.6218 1054.5882 1057.6042 1068.7021 1076.0532 1083.9637 1095.5593 1115.6861 1129.3119 1159.3528 1167.5276 1167.7832 1171.4218 1172.0586 1178.0057 1190.3678 1196.7548 1203.5095 1219.5485 1223.0391 1236.6862 1237.0415 1261.2364 1279.1154 1282.6717 1294.0669 1307.9979 1312.9308 1316.4389 1324.6036 1358.1674 1373.1472 1376.4598 1387.8358 1399.2291 1403.2778 1437.5071 1439.2007 1454.0565 1461.4995 1474.0616 1477.2847 1489.3582 1491.3168 1496.8879 1565.7953 1595.2050 1596.1794 1598.3526 1607.1056 1620.5533 2937.9010 2960.7648 2966.5062 3003.8699 3009.6388 3021.3376 3023.9699 3025.7232 3091.8616 3111.9244 3122.3848 3128.6604 3129.3658 3141.2145 3143.2458 3150.9270 3155.5280 3160.1879 3163.2145 3168.6406 3175.0025 3218.2171 3598.2763 7.7774 6.3108 6.8789 5.1624 5.0478 5.0148 5.3104 4.5469 5.0428 4.6135 5.8043 4.4625 3.1974 5.3078 4.7674 3.8935 4.7946 5.1762 3.4296 4.8210 2.8499 3.2880 2.8955 2.6826 1.3498 3.6856 3.9588 3.1654 3.1198 3.5557 3.4285 3.8817 5.4023 4.1373 4.8953 4.9705 4.1872 5.5037 5.8393 5.3773 5.0849 3.3112 5.3668 2.8002 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