Gaussian 09 GINC-KIMIK2034 CBGUSER 000234119 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 332.27289999999977 0 1 AuxInfo=1/0/N:22,23,24,25,20,21,18,19,14,15,16,17,26,27,5,6,7,10,11,12,13,8,9,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2/rA:51NNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s4s7;s8;s9;s1s10;s2s11;s6;s7;s12s14;s13s15;s10;s11;s18;s19;s1;s1;s2;s2;s3s20;s4s21;s5;s5;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1664.inp" -scrdir="/scratch/" chk=000234119.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 000234119 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 9 10 10 11 11 12 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 27 12 22 23 13 24 25 8 26 9 27 6 7 28 29 8 14 9 15 10 11 12 18 13 19 16 17 16 30 17 31 32 33 20 34 21 35 26 36 27 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 1.4576 1.4919 1.4954 1.4577 1.4955 1.4919 1.3939 1.3296 1.394 1.3297 1.5051 1.5051 1.1142 1.1142 1.4418 1.3769 1.4418 1.3769 1.4256 1.4256 1.4405 1.4305 1.4404 1.4305 1.3795 1.3795 1.4198 1.0945 1.4198 1.0944 1.0882 1.0883 1.372 1.0938 1.372 1.0939 1.431 1.0859 1.431 1.0859 1.1028 1.0997 1.1028 1.1026 1.1015 1.1004 1.1025 1.1005 1.1015 1.1028 1.1028 1.0997 1.0971 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 22 13 13 24 8 9 6 6 6 7 7 28 5 5 8 5 5 9 3 3 6 4 4 7 8 8 12 9 9 13 1 1 10 2 2 11 6 6 16 7 7 17 12 12 14 13 13 15 10 10 20 11 11 21 18 18 26 19 19 27 1 1 1 38 38 39 1 1 1 41 41 42 2 2 2 44 44 45 2 2 2 47 47 48 3 3 20 4 4 21 1 1 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 22 23 23 24 25 25 26 27 7 28 29 28 29 29 8 14 14 9 15 15 6 10 10 7 11 11 12 18 18 13 19 19 10 16 16 11 17 17 16 30 30 17 31 31 14 32 32 15 33 33 20 34 34 21 35 35 26 36 36 27 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 20 50 50 21 51 51 113.2604 110.7287 111.2539 110.7007 113.2319 111.2597 118.8472 118.8409 110.6257 109.9212 110.6067 110.6024 109.9207 105.0313 120.9101 120.2302 118.8591 120.9054 120.2261 118.8685 118.8315 121.1257 120.0425 118.8449 121.1205 120.0336 119.0044 118.0687 122.9199 119.003 118.0745 122.9171 116.1386 124.0811 119.7638 116.1331 124.0799 119.7722 121.5839 119.8257 118.5902 121.5813 119.8444 118.5691 120.731 121.1631 118.1053 120.7261 121.1575 118.1154 119.9936 118.6506 121.3516 119.9889 118.6422 121.3645 118.637 121.8616 119.5005 118.6366 121.8602 119.502 109.2672 115.1856 108.1042 108.4494 107.2752 108.2817 109.376 108.7092 114.3518 107.6069 108.031 108.5608 109.3555 114.3493 108.7133 108.0218 107.6253 108.5721 109.2698 108.105 115.1885 107.2636 108.4504 108.2847 123.309 116.8765 119.8141 123.315 116.8752 119.8091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 23 23 12 12 12 23 23 23 12 12 12 22 22 22 24 24 25 25 13 13 13 25 25 25 13 13 13 24 24 24 26 26 8 8 27 27 9 9 7 7 28 28 29 29 6 6 28 28 29 29 5 5 14 14 5 5 8 8 5 5 15 15 5 5 9 9 3 3 6 6 4 4 7 7 8 8 18 18 8 8 12 12 9 9 19 19 9 9 13 13 1 1 10 10 2 2 11 11 6 6 30 30 7 7 31 31 10 10 34 34 11 11 35 35 18 18 36 36 19 19 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 12 12 12 12 22 22 22 22 22 22 23 23 23 23 23 23 13 13 13 13 24 24 24 24 24 24 25 25 25 25 25 25 8 8 26 26 9 9 27 27 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 14 14 14 14 9 9 9 9 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 18 18 18 18 13 13 13 13 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 26 26 26 26 27 27 27 27 10 16 10 16 38 39 40 38 39 40 41 42 43 41 42 43 11 17 11 17 44 45 46 44 45 46 47 48 49 47 48 49 6 10 20 50 7 11 21 51 8 14 8 14 8 14 9 15 9 15 9 15 3 10 3 10 16 30 16 30 4 11 4 11 17 31 17 31 12 18 12 18 13 19 13 19 1 16 1 16 20 34 20 34 2 17 2 17 21 35 21 35 14 32 14 32 15 33 15 33 12 32 12 32 13 33 13 33 26 36 26 36 27 37 27 37 3 50 3 50 4 51 4 51 -143.9533 34.562 90.2751 -91.2095 51.4188 -70.9144 167.8579 176.9092 54.576 -66.6517 -53.7001 -170.9347 67.5875 179.4116 62.1769 -59.3008 -90.5319 90.8744 143.7333 -34.8604 53.793 -67.4657 171.0406 -179.3733 59.368 -62.1258 -51.4581 -167.8853 70.8806 -176.8933 66.6795 -54.5547 -179.1635 0.6477 0.4946 -179.745 178.6345 -0.996 -0.3069 179.9911 96.7132 -82.9925 -140.8535 39.4409 -25.3237 154.9707 96.7219 -83.2154 -25.3127 154.7501 -140.8397 39.223 -0.222 179.9647 179.4877 -0.3257 -179.1511 0.6964 1.1372 -179.0152 -0.127 179.5076 179.8112 -0.5543 179.4454 0.2881 -0.4932 -179.6504 179.4029 -1.5343 -0.7881 178.2747 -179.0041 1.8205 1.3698 -177.8056 179.7042 1.1207 0.6894 -177.8941 1.311 -177.9641 -179.6655 1.0594 -179.8207 -1.1627 -0.6874 177.9706 -1.372 177.8786 179.4871 -1.2623 -178.8098 1.4654 -0.3452 179.93 178.6866 -1.6839 0.1412 179.7707 -0.8161 178.9169 179.3346 -0.9324 0.7101 -178.9305 179.8778 0.2372 -0.2523 -179.9232 179.0028 -0.668 0.1581 179.7639 -179.0717 0.5342 -0.6976 179.5487 178.9812 -0.7725 0.731 -179.5753 -178.8843 0.8093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 306 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= 22155 NPrTT= 113214 LenC2= 18417 LenP2D= 56450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.42D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00439 0.00479 0.00485 0.00694 0.00703 0.01041 0.01278 0.01385 0.01432 0.01444 0.01471 0.01629 0.01645 0.01666 0.01681 0.01698 0.01800 0.01842 0.01851 0.01904 0.01931 0.01954 0.01993 0.02049 0.02052 0.02059 0.02069 0.02113 0.02115 0.02127 0.02133 0.02219 0.02225 0.02276 0.02289 0.03203 0.03267 0.05121 0.06372 0.06833 0.06845 0.07020 0.07047 0.07173 0.07196 0.07326 0.07358 0.09901 0.13216 0.15159 0.15644 0.15891 0.15988 0.15989 0.15992 0.15995 0.15996 0.15997 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16006 0.16041 0.16080 0.16125 0.16308 0.16551 0.20322 0.20427 0.21553 0.22077 0.22100 0.22118 0.22167 0.22490 0.22557 0.23206 0.23450 0.24457 0.24500 0.24809 0.24857 0.24930 0.24975 0.25043 0.25373 0.30316 0.30883 0.31579 0.31848 0.32165 0.32188 0.32894 0.32989 0.33220 0.33285 0.33371 0.33376 0.33382 0.33427 0.33514 0.33558 0.33616 0.33639 0.33673 0.33690 0.33727 0.33932 0.34006 0.34011 0.34303 0.34312 0.34462 0.34540 0.35018 0.35172 0.35293 0.35488 0.35884 0.36956 0.37078 0.37297 0.38803 0.38956 0.39545 0.39594 0.40555 0.40631 0.41940 0.42097 0.42188 0.43996 0.45088 0.45204 0.47656 0.48023 0.48812 0.48860 0.49606 0.50968 0.56862 0.57916 RFO step: Lambda=-2.96120800D-07. 1 2 0.00144439 0.00000082 0.00000050 0.00000013 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 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 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 2.69930 2.78014 2.80004 2.69897 2.80041 2.78040 2.63339 2.54260 2.63422 2.54268 2.88375 2.88378 2.08353 2.08333 2.72464 2.64765 2.72480 2.64733 2.74806 2.74734 2.74022 2.70545 2.74032 2.70515 2.65837 2.65767 2.69112 2.07110 2.69191 2.07109 2.06874 2.06845 2.63979 2.06809 2.63974 2.06841 2.70068 2.06839 2.70049 2.06832 2.08383 2.10913 2.08904 2.07879 2.09083 2.10613 2.07875 2.10613 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2.78007 2.80000 2.69867 2.80037 2.78029 2.63343 2.54270 2.63432 2.54279 2.88393 2.88397 2.08356 2.08327 2.72447 2.64779 2.72478 2.64745 2.74817 2.74746 2.74009 2.70540 2.74013 2.70510 2.65848 2.65776 2.69093 2.07109 2.69171 2.07109 2.06870 2.06843 2.63983 2.06810 2.63976 2.06841 2.70051 2.06833 2.70030 2.06826 2.08373 2.10925 2.08903 2.07869 2.09077 2.10624 2.07866 2.10624 2.09067 2.08392 2.08873 2.10922 2.07391 2.07389 2.05475 2.06045 1.96348 2.05930 2.05477 1.96308 2.07079 2.07046 1.96400 1.89942 1.89484 1.89545 1.89839 1.91136 2.11281 2.11265 2.05742 2.11245 2.11367 2.05707 2.06338 2.11989 2.09960 2.06397 2.11958 2.09911 2.09235 2.04815 2.14122 2.09262 2.04864 2.14060 2.08920 2.13407 2.05916 2.08826 2.13504 2.05915 2.13418 2.06043 2.08829 2.13499 2.06176 2.08540 2.11887 2.09266 2.07115 2.11798 2.09320 2.07148 2.09724 2.07603 2.10905 2.09704 2.07558 2.10965 2.06870 2.11936 2.09501 2.06873 2.11941 2.09489 1.92057 1.98011 1.90049 1.89348 1.88997 1.87685 1.93202 1.92474 1.94471 1.89516 1.87894 1.88662 1.93159 1.94497 1.92427 1.87888 1.89542 1.88708 1.92100 1.90008 1.98045 1.88941 1.89337 1.87710 2.15681 2.02833 2.09785 2.15706 2.02806 2.09780 -2.72813 0.37096 1.10538 -2.07871 0.79126 -1.33366 2.86024 -3.00568 1.15258 -0.93670 -0.56191 -2.65954 1.52846 -3.04583 1.13973 -0.95545 -1.10337 2.08028 2.73255 -0.36699 0.56654 -1.52364 2.66392 3.04836 0.95817 -1.13745 -0.80136 -2.86968 1.32396 2.99815 0.92983 -1.15971 -3.06835 0.04597 0.03684 -3.12626 3.05596 -0.05080 -0.03229 3.13447 1.63824 -1.47645 -2.54326 0.62523 -0.46403 2.70446 1.62107 -1.51992 -0.48290 2.65930 -2.56190 0.58030 -0.00912 -3.12378 3.10640 -0.00826 -3.11056 0.00515 0.05710 -3.11037 0.03256 3.13974 -3.10961 -0.00243 3.08852 -0.00380 -0.05249 3.13837 3.09744 -0.10083 -0.07198 3.01294 -3.09192 0.10354 0.08520 -3.00252 -3.07915 0.10313 0.12225 -2.97865 0.07520 -3.02185 -3.12477 0.06136 3.06941 -0.11242 -0.12899 2.97236 -0.07539 3.02083 3.12166 -0.06530 3.12660 0.01964 -0.05679 3.11943 -3.12301 -0.01668 0.05997 -3.11688 -0.02461 3.08276 -3.13993 -0.03255 0.02370 -3.08305 3.11537 0.00862 0.00043 -3.12509 3.09663 -0.02889 -0.00063 3.12239 -3.09596 0.02707 -0.06082 3.10309 3.06493 -0.05435 0.05876 -3.10896 -3.06454 0.05093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000022 0.005816 0.001444 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.931007e-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 1 1 2 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 9 10 10 11 11 12 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 27 12 22 23 13 24 25 8 26 9 27 6 7 28 29 8 14 9 15 10 11 12 18 13 19 16 17 16 30 17 31 32 33 20 34 21 35 26 36 27 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 1.4284 1.4712 1.4817 1.4282 1.4819 1.4713 1.3935 1.3455 1.394 1.3455 1.526 1.526 1.1026 1.1025 1.4418 1.4011 1.4419 1.4009 1.4542 1.4538 1.4501 1.4317 1.4501 1.4315 1.4067 1.4064 1.4241 1.096 1.4245 1.096 1.0947 1.0946 1.3969 1.0944 1.3969 1.0946 1.4291 1.0945 1.429 1.0945 1.1027 1.1161 1.1055 1.1001 1.1064 1.1145 1.1 1.1145 1.1064 1.1028 1.1053 1.1161 1.0975 1.0974 -DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 12 12 22 13 13 24 8 9 6 6 6 7 7 28 5 5 8 5 5 9 3 3 6 4 4 7 8 8 12 9 9 13 1 1 10 2 2 11 6 6 16 7 7 17 12 12 14 13 13 15 10 10 20 11 11 21 18 18 26 19 19 27 1 1 1 38 38 39 1 1 1 41 41 42 2 2 2 44 44 45 2 2 2 47 47 48 3 3 20 4 4 21 1 1 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 22 23 23 24 25 25 26 27 7 28 29 28 29 29 8 14 14 9 15 15 6 10 10 7 11 11 12 18 18 13 19 19 10 16 16 11 17 17 16 30 30 17 31 31 14 32 32 15 33 33 20 34 34 21 35 35 26 36 36 27 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 20 50 50 21 51 51 117.7072 118.0401 112.4856 117.9761 117.7083 112.4594 118.6558 118.6313 112.5266 108.831 108.5819 108.6131 108.7825 109.4711 121.0547 121.045 117.8828 121.0299 121.1079 117.8621 118.2283 121.4574 120.2961 118.2524 121.4464 120.2716 119.8853 117.3475 122.6829 119.8993 117.3726 122.6516 119.6859 122.2909 117.9803 119.6358 122.3438 117.9782 122.2791 118.0624 119.6423 122.3259 118.1434 119.4717 121.4031 119.9072 118.6604 121.3515 119.9384 118.6797 120.1698 118.9496 120.8309 120.157 118.9247 120.8665 118.521 121.4309 120.0413 118.5238 121.4331 120.0341 110.0375 113.4581 108.8833 108.4894 108.2781 107.5471 110.6881 110.2857 111.4199 108.5794 107.656 108.1055 110.6624 111.4319 110.2581 107.6532 108.5967 108.1344 110.0675 108.8645 113.4724 108.2435 108.4822 107.5605 123.5728 116.2171 120.1989 123.5882 116.2002 120.1958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 23 23 12 12 12 23 23 23 12 12 12 22 22 22 24 24 25 25 13 13 13 25 25 25 13 13 13 24 24 24 26 26 8 8 27 27 9 9 7 7 28 28 29 29 6 6 28 28 29 29 5 5 14 14 5 5 8 8 5 5 15 15 5 5 9 9 3 3 6 6 4 4 7 7 8 8 18 18 8 8 12 12 9 9 19 19 9 9 13 13 1 1 10 10 2 2 11 11 6 6 30 30 7 7 31 31 10 10 34 34 11 11 35 35 18 18 36 36 19 19 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 12 12 12 12 22 22 22 22 22 22 23 23 23 23 23 23 13 13 13 13 24 24 24 24 24 24 25 25 25 25 25 25 8 8 26 26 9 9 27 27 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 14 14 14 14 9 9 9 9 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 18 18 18 18 13 13 13 13 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 26 26 26 26 27 27 27 10 16 10 16 38 39 40 38 39 40 41 42 43 41 42 43 11 17 11 17 44 45 46 44 45 46 47 48 49 47 48 49 6 10 20 50 7 11 21 51 8 14 8 14 8 14 9 15 9 15 9 15 3 10 3 10 16 30 16 30 4 11 4 11 17 31 17 31 12 18 12 18 13 19 13 19 1 16 1 16 20 34 20 34 2 17 2 17 21 35 21 35 14 32 14 32 15 33 15 33 12 32 12 32 13 33 13 33 26 36 26 36 27 37 27 37 3 50 3 50 4 51 4 -156.2993 21.27 63.4233 -119.0073 45.4043 -76.3474 163.9316 -172.219 66.0293 -53.6917 -32.2703 -152.4481 87.4921 -174.511 65.3113 -54.7485 -63.2965 119.1149 156.5664 -21.0222 32.533 -87.2167 152.6978 174.6518 54.9021 -65.1834 -45.9916 -164.4831 75.7828 171.7797 53.2882 -66.4458 -175.7855 2.666 2.0833 -179.1303 175.0867 -2.939 -1.8385 179.609 93.876 -84.5699 -145.6912 35.8629 -26.6001 154.954 92.8215 -87.1293 -27.7366 152.3125 -146.8179 33.2312 -0.481 -178.9511 178.0127 -0.4575 -178.2468 0.2834 3.2594 -178.2104 1.8545 179.9042 -178.1931 -0.1434 176.9554 -0.2345 -2.997 179.8131 177.4509 -5.7975 -4.1292 172.6224 -177.1387 5.9579 4.875 -172.0283 -176.4271 5.8996 7.0012 -170.6721 4.3134 -173.1433 -179.0329 3.5103 175.8765 -6.4304 -7.3898 170.3033 -4.3258 173.0785 178.8626 -3.7331 179.1507 1.1452 -3.2405 178.754 -178.9418 -0.9746 3.4316 -178.6012 -1.4127 176.617 -179.9204 -1.8907 1.3513 -176.6409 178.5051 0.5129 0.0247 -179.0255 177.4329 -1.6172 -0.0454 178.8703 -177.3985 1.5172 -3.4731 177.7866 175.5906 -3.1496 3.3737 -178.129 -175.5577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.27289999999977 AuxInfo=1/0/N:22,23,24,25,20,21,18,19,14,15,16,17,26,27,5,6,7,10,11,12,13,8,9,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2/rA:51NNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s4s7;s8;s9;s1s10;s2s11;s6;s7;s12s14;s13s15;s10;s11;s18;s19;s1;s1;s2;s2;s3s20;s4s21;s5;s5;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3191423 0.1061722 0.0945297 -9.93138 -9.93048 -9.93024 -9.93021 -9.93006 -9.91387 -9.91358 -9.91261 -9.91213 -9.91166 -9.91142 -9.90972 -9.90946 -9.90540 -9.90517 -9.90129 -9.90115 -9.89713 -9.89690 -9.89125 -9.89111 -9.87753 -0.86425 -0.86330 -0.84629 -0.84594 -0.77100 -0.76150 -0.73531 -0.72737 -0.69451 -0.68049 -0.67901 -0.66342 -0.64031 -0.63992 -0.61933 -0.58723 -0.57354 -0.57065 -0.56903 -0.56567 -0.55840 -0.51327 -0.49924 -0.46857 -0.46592 -0.45817 -0.45753 -0.45347 -0.44837 -0.41580 -0.41208 -0.40889 -0.40843 -0.40677 -0.40167 -0.38925 -0.38828 -0.38422 -0.37674 -0.36562 -0.36326 -0.35893 -0.35733 -0.35250 -0.35021 -0.34753 -0.34425 -0.33809 -0.33451 -0.32424 -0.32360 -0.31894 -0.31854 -0.30685 -0.30401 -0.29367 -0.29080 -0.28332 -0.26444 -0.26181 -0.22619 -0.22428 -0.20923 -0.20159 -0.19412 -0.19299 -0.17158 -0.16830 -0.07613 -0.07088 -0.04307 -0.03808 -0.01140 -0.00172 0.04635 0.04997 0.07879 0.07982 0.09203 0.09389 0.10466 0.10474 0.11184 0.11287 0.11954 0.12019 0.13414 0.13508 0.13648 0.14023 0.14347 0.14693 0.14771 0.15333 0.15653 0.15827 0.16532 0.16679 0.16851 0.17089 0.17881 0.18080 0.18108 0.18522 0.18690 0.19376 0.19511 0.20196 0.20749 0.21210 0.22039 0.22393 0.22455 0.22883 0.23300 0.23597 0.24622 0.24896 0.25216 0.25701 0.26005 0.26401 0.26949 0.27386 0.27819 0.28050 0.28490 0.29510 0.29718 0.30245 0.31178 0.31402 0.31638 0.31786 0.31963 0.32619 0.32986 0.33637 0.34021 0.34352 0.34413 0.34885 0.35711 0.35846 0.36007 0.36280 0.36785 0.37304 0.37646 0.37934 0.38597 0.38753 0.39105 0.39421 0.39612 0.40453 0.40722 0.41267 0.41969 0.42736 0.43307 0.43555 0.44822 0.45165 0.45618 0.45916 0.46217 0.46418 0.47219 0.47867 0.48484 0.49463 0.50321 0.51138 0.51641 0.52517 0.55430 0.56773 0.57136 0.57544 0.58457 0.58959 0.59452 0.59686 0.60688 0.60890 0.61971 0.62493 0.63572 0.65431 0.65645 0.66653 0.67637 0.68261 0.69803 0.71025 0.71170 0.72455 0.73830 0.73976 0.74521 0.75840 0.75907 0.79751 0.80467 0.81437 0.82380 0.83018 0.83793 0.84775 0.87153 0.87528 0.88285 0.89843 0.90081 0.91458 0.93654 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0.02870 -0.16213 -0.57847 0.08442 -0.28894 0.21713 0.16874 0.10833 -0.39174 0.18650 -0.68856 0.22177 1.00979 -0.31476 0.51768 -0.39031 0.16240 0.65177 0.42703 0.17862 0.78741 0.21367 -0.14693 0.35371 -0.54237 0.83100 0.84279 0.37625 0.02137 -0.26055 0.07692 -0.18892 -0.24072 0.45545 -0.37071 -0.89403 -0.42649 0.07146 -0.21665 -0.55984 -0.19177 0.51691 0.15742 0.65474 -0.75092 0.83279 0.16101 -0.08068 -0.72207 -1.10745 -0.09510 1.42380 0.54627 -0.91292 -2.13295 1.12500 0.55944 0.11570 -0.22983 0.43517 -0.28422 0.51602 -0.12189 0.85237 0.21579 -0.48650 -0.64916 0.64992 0.12427 -0.32130 0.34692 -0.22518 -0.12879 -0.18928 -0.04869 -0.29609 -0.40042 0.40848 0.74727 0.13258 0.20410 -0.14255 0.48629 0.13983 0.32270 -0.01279 -0.19901 -0.70090 0.34205 -0.18683 0.08545 0.84939 0.16000 0.14036 -0.22736 -0.04103 -0.03306 0.11812 0.13943 0.47757 -0.80022 -0.00328 0.41147 0.37891 0.12164 -0.88262 0.08081 0.10332 1.39371 -1.41105 0.81899 1.11185 1.01224 0.84411 0.09872 0.62740 -0.34481 -0.37851 -0.21716 0.70287 -1.83959 -1.85956 -0.73562 0.39227 -0.27017 0.84482 -0.04090 0.92486 0.16023 1.60733 -0.99191 -0.33799 -0.06026 -0.05655 0.00193 0.03319 -0.02897 0.03961 0.01470 -0.03102 -0.04387 0.00295 0.00593 -0.00955 0.01052 0.01381 -0.00617 0.03740 -0.00778 -0.04759 0.03553 0.01047 -0.00777 0.00989 0.01314 0.00418 0.03669 -0.08326 0.00434 0.02145 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 0.4182 0.0563 -3.1579 3.1859 -134.1791 -141.4410 -159.9742 -3.4196 2.8254 2.3324 11.0190 3.7571 -14.7761 -3.4196 2.8254 2.3324 47.7603 7.3864 -4.8261 -3.4973 3.8399 -52.5187 -3.2614 -1.1659 2.2130 17.5695 -10874.5355 -2808.0105 -1553.1218 -198.7876 76.7262 54.5872 -53.9436 32.5250 -63.3002 -2148.3245 -2145.3804 -800.4474 6.4429 13.1923 -93.6558 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.27289999999977 AuxInfo=1/0/N:22,23,24,25,20,21,18,19,14,15,16,17,26,27,5,6,7,10,11,12,13,8,9,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2/rA:51NNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s4s7;s8;s9;s1s10;s2s11;s6;s7;s12s14;s13s15;s10;s11;s18;s19;s1;s1;s2;s2;s3s20;s4s21;s5;s5;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3184640 0.1036150 0.0915376 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= 299 299 301 302 302 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 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= 22155 NPrTT= 113214 LenC2= 18315 LenP2D= 55994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.69D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 298 299 300 300 300 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1107.97522383524 -1108.10425626509 -0.129032429842 -1108.28937104540 -0.185114780318 -1108.29290415113 -0.003533105728 -1108.32217777579 -0.029273624661 -1108.32572560546 -0.003547829671 -1108.32590178340 -0.000176177937 -1108.32591998238 -0.000018198979 -1108.32573323320 0.000186749181 -1108.32575182901 -0.000018595807 -1108.32575098016 0.000000848845 -1108.32575203116 -0.000001050998 -1108.32575204930 -0.000000018144 -1108.32575205046 -0.000000001155 -1108.32575205079 -0.000000000327 -1108.32575205092 -0.000000000135 -1108.32575205088 0.000000000038 -1108.32575205 17 1.103399830483e+03 -7.230937149620e+03 2.692061441085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 939524096 MDV= 939316339 LenX= 939316339 LenY= 939214774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.64515934e-01 2.21576044e-02 -1.24239960e+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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002952677 -0.018540321 0.003280829 0.009545256 0.016025919 -0.004248337 -0.011542909 -0.008364957 0.004777923 0.011561040 0.007510517 0.005811244 0.000639985 -0.002128746 0.024256947 0.002034728 0.013520785 0.010221072 -0.001433636 -0.014764564 0.007786868 -0.008238372 0.003855059 0.007955174 0.009579555 -0.005339708 0.005247751 0.005835147 -0.004851787 -0.004495664 -0.004982965 0.005290082 -0.005202154 0.015637308 0.017981491 -0.009299783 -0.019779866 -0.015324642 -0.005150674 0.001860998 -0.016156602 -0.007777088 -0.002711095 0.017195473 -0.004381215 -0.007320367 -0.008578485 0.000462712 0.006399985 0.008754167 0.002666372 0.008092710 -0.014694781 -0.010259062 -0.007912904 0.015945694 -0.008148272 -0.005752219 0.013828694 0.009155549 0.006263161 -0.015023925 0.006334089 0.002112494 0.014103436 -0.003378859 0.003279422 0.014481662 -0.005534579 -0.010284470 -0.011482241 0.003566720 -0.007942905 -0.011780851 0.003629647 0.006353222 0.008396939 -0.001239280 -0.006292091 -0.008186328 -0.002512144 -0.000857894 0.002400441 -0.008499276 0.000427497 -0.001027529 -0.008782071 -0.001762336 0.000944221 0.002335033 0.002130362 -0.001282406 0.001694107 0.002096849 -0.003519962 -0.003152814 -0.002585067 0.004094884 -0.001628062 -0.000646229 -0.001746769 -0.001085131 -0.000204818 0.002085099 0.000426123 0.003387615 0.004779107 -0.001133461 -0.003814667 -0.004450082 -0.001100214 -0.000667522 0.000062310 0.000953855 0.000379970 -0.008502563 0.003441066 0.002126876 -0.001126779 -0.000735993 -0.000457709 0.000252467 0.000676954 0.002632628 -0.000678817 -0.001439145 -0.003112972 -0.008244476 0.001747094 0.000673244 -0.000464827 0.000170673 0.005256120 0.007274248 -0.000425587 -0.002216694 0.000780713 -0.002048134 0.001088841 -0.000337847 0.000293480 -0.001167342 0.000904233 -0.001994544 0.005169076 0.006231080 -0.004172240 -0.000524417 0.000172654 0.000519854 0.000600054 -0.000271377 0.000412648 0.024256947 0.007328250 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1108.33986325965 -1108.33995385083 -0.000090591179 -1108.33995368201 0.000000168823 -1108.33996257371 -0.000008891703 -1108.33997526721 -0.000012693499 -1108.33997052243 0.000004744780 -1108.33997594055 -0.000005418121 -1108.33997607976 -0.000000139210 -1108.33997608227 -0.000000002510 -1108.33997608247 -0.000000000206 -1108.33997608262 -0.000000000143 -1108.33997608263 -0.000000000015 -1108.33997608 12 1.102692666159e+03 -7.194439388897e+03 2.674280029392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 939524096 MDV= 939316339 LenX= 939316339 LenY= 939214774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.010672 -14.010598 -13.987380 -13.987369 -9.936635 -9.936604 -9.930398 -9.930344 -9.928323 -9.928259 -9.921460 -9.921348 -9.920296 -9.920194 -9.913094 -9.913079 -9.912423 -9.912380 -9.906123 -9.906118 -9.896354 -9.896224 -9.893841 -9.893780 -9.889901 -9.889371 -9.874366 -0.859464 -0.859077 -0.850610 -0.850159 -0.759762 -0.753080 -0.730194 -0.722045 -0.687836 -0.674251 -0.672654 -0.662458 -0.646295 -0.646150 -0.622241 -0.590240 -0.569374 -0.567201 -0.565040 -0.562330 -0.553407 -0.511264 -0.496489 -0.467586 -0.464948 -0.457385 -0.453388 -0.452192 -0.448638 -0.416656 -0.414481 -0.414238 -0.409244 -0.405457 -0.402027 -0.389336 -0.383666 -0.379665 -0.370529 -0.361149 -0.359126 -0.358434 -0.356314 -0.352424 -0.351007 -0.347336 -0.344202 -0.340895 -0.338617 -0.333577 -0.331949 -0.320147 -0.315575 -0.304488 -0.297299 -0.291302 -0.290476 -0.281602 -0.260054 -0.258298 -0.220058 -0.218690 -0.214218 -0.211179 -0.194211 -0.193132 -0.161574 -0.156886 -0.074476 -0.070008 -0.041301 -0.036966 -0.007065 0.002276 0.046062 0.050145 0.078098 0.078900 0.090013 0.090669 0.099502 0.100582 0.112359 0.113348 0.115252 0.117656 0.134121 0.135045 0.136503 0.139215 0.141311 0.143817 0.146092 0.152996 0.153790 0.157599 0.163870 0.165169 0.166821 0.168526 0.171924 0.177294 0.180906 0.183601 0.185369 0.195297 0.200742 0.201328 0.210798 0.217346 0.218681 0.219168 0.224054 0.226511 0.231432 0.233502 0.242061 0.251437 0.256171 0.260466 0.261663 0.265333 0.267923 0.270773 0.274166 0.283436 0.286180 0.293605 0.297240 0.304693 0.308738 0.319186 0.320580 0.321578 0.323960 0.327154 0.335507 0.342291 0.345080 0.346757 0.353281 0.355265 0.357027 0.359636 0.362111 0.364841 0.368444 0.373567 0.377151 0.378562 0.386826 0.389007 0.390198 0.395235 0.395731 0.405827 0.409296 0.412699 0.417304 0.424528 0.427812 0.437101 0.439388 0.446000 0.450545 0.453921 0.462484 0.467278 0.470527 0.475386 0.489725 0.495297 0.500295 0.508674 0.509259 0.520023 0.550205 0.561605 0.566515 0.567542 0.578284 0.581530 0.589396 0.593149 0.602536 0.605973 0.607527 0.612788 0.626783 0.632815 0.650157 0.666095 0.679561 0.681707 0.697708 0.700958 0.709020 0.727098 0.731229 0.732129 0.739431 0.754354 0.768640 0.769826 0.786214 0.806504 0.822039 0.831894 0.836536 0.844676 0.861352 0.862768 0.891880 0.897107 0.908763 0.920029 0.929022 0.939270 0.946969 0.950319 0.975767 0.978254 0.998479 1.003485 1.014702 1.021908 1.026411 1.040005 1.048796 1.060083 1.065114 1.077580 1.086681 1.093975 1.113532 1.115421 1.129029 1.131349 1.132615 1.147353 1.152191 1.153165 1.166270 1.172343 1.190610 1.204281 1.209284 1.226686 1.242251 1.249198 1.277067 1.281441 1.305581 1.336160 1.349715 1.403742 1.442692 1.460206 1.482655 1.511296 1.524667 1.533955 1.554892 1.577686 22.288526 22.390359 22.478659 22.481112 22.548737 22.550169 22.565411 22.571884 22.580705 22.580827 22.622298 22.629888 22.630863 22.649868 22.691194 22.706291 22.709583 22.712890 22.739363 22.750489 22.766866 22.804358 22.835372 31.562015 31.563822 31.573851 31.582819 22.048396 22.048393 22.045531 22.045594 15.955356 15.955542 15.953291 15.953380 15.955066 15.955118 15.957513 15.957523 15.957592 15.957591 15.952530 15.952756 15.954205 15.954199 15.954811 15.954850 15.954081 15.954225 15.953836 15.953835 15.953912 15.953840 15.955386 1.765084 1.768465 1.834341 1.839932 1.564800 1.599250 1.615922 1.641882 1.602368 1.638473 1.646626 1.662950 1.468492 1.469175 1.525016 1.594124 1.531779 1.560816 1.632788 1.538628 1.586475 1.456160 1.400858 1.451178 1.477006 1.274083 1.256523 1.301756 1.252958 1.358037 1.203419 1.206724 1.316588 1.149386 1.191042 1.230650 1.185279 1.378160 1.376609 1.101891 1.264101 1.284482 1.160145 1.175284 1.160621 1.237272 1.266601 1.260462 1.277493 1.195311 1.202221 1.336985 1.334710 1.396465 1.482745 1.182652 1.257822 1.424168 1.230755 1.242996 1.183740 1.211774 1.413656 1.445161 1.865639 1.868914 1.590386 1.589728 1.534092 1.569009 1.433164 1.472198 1.635646 1.651524 1.628590 1.655444 1.321045 1.299767 1.250202 1.261554 1.307254 1.285126 1.185551 1.196583 1.282071 1.298156 1.233903 1.218775 1.428790 1.305376 1.375959 1.306631 1.588033 1.248041 1.187687 1.274382 1.111481 1.121131 1.300436 1.169684 1.193481 1.148948 1.294104 1.473711 1.212262 1.484131 1.367487 1.359228 1.364127 1.510701 1.451173 1.536108 1.225594 1.180180 1.268949 1.442091 1.723705 1.239392 1.490579 1.407804 1.362400 1.441399 1.439079 1.767000 1.395497 1.515860 1.406737 1.410112 1.295671 1.702198 1.832089 1.568230 1.626154 1.748092 1.667250 1.491345 1.788366 2.090949 1.751380 1.656739 1.976998 1.575130 1.673886 1.931700 1.921510 1.867189 2.059630 1.907340 2.199520 2.197489 1.684540 2.007416 1.730468 1.741326 2.053682 1.940605 2.065128 2.127613 1.844164 1.847450 1.882819 1.738993 1.820929 1.775946 1.957759 2.206218 2.471685 1.753281 1.926657 1.893914 2.080652 2.039469 1.945016 2.167295 2.283635 2.527984 2.044507 2.068324 2.271600 2.359695 2.090819 2.478085 2.454266 2.145540 2.630891 2.103486 2.154794 2.046383 2.283271 2.977404 3.324937 2.846674 2.218150 2.370341 2.410313 2.487597 2.242970 2.209472 2.181558 2.319390 2.273802 2.283397 2.132886 2.320511 2.287008 2.350683 2.422028 2.242558 2.289261 2.246682 2.903418 2.961128 2.719648 2.683837 2.775590 2.682791 2.864906 2.890325 2.809506 2.702656 2.877903 2.899890 2.674902 2.749326 2.786778 2.767934 2.737870 2.789555 2.883304 2.714238 2.712491 2.642673 2.653666 2.682412 2.640320 2.623954 2.829249 2.626168 2.654174 2.685502 2.781004 2.791542 2.748644 2.822224 2.995516 2.873590 2.901000 2.668839 2.747005 3.079191 3.004917 2.741865 2.747001 2.738824 2.859057 2.977897 3.057965 2.927193 3.041156 3.045404 3.914233 4.028100 4.177595 4.140691 57.411894 57.406731 57.408179 57.408582 57.390262 57.389471 57.400291 57.400574 57.396432 57.396463 57.409780 57.416097 57.409549 57.414248 57.399654 57.400112 57.405498 57.381765 57.398758 57.389639 57.392328 57.381881 57.386648 80.068939 80.068724 80.070514 80.069317 1.102692666159D+03 PT8145.300S 2017-12-18T18:55:22.000+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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.15942 0.83079 0.82712 0.81872 0.90589 1.16510 0.92895 0.07301 0.36278 0.12933 1.15942 0.83079 0.82721 0.81868 1.02516 1.06484 0.90970 0.24055 0.24077 0.08423 1.15971 0.83031 0.88294 0.75189 1.05635 0.92546 0.95559 0.26390 -0.08656 0.28285 1.15971 0.83031 0.88285 0.75199 1.08141 0.93482 0.92130 0.26285 -0.09329 0.29174 1.17414 0.81415 0.71279 0.77078 0.85753 0.96775 0.89504 0.07663 0.28188 0.18449 1.17438 0.81378 0.75941 0.37757 0.85776 0.91255 0.82401 -0.04940 -0.17824 0.04344 1.17437 0.81378 0.75936 0.37793 0.86443 0.92294 0.80715 -0.07348 -0.18784 0.07878 1.17434 0.81367 0.75634 0.46672 0.88944 0.87432 0.82683 0.15969 0.07450 0.19682 1.17434 0.81367 0.75645 0.46474 0.89501 0.87255 0.82315 0.14777 0.06821 0.21128 1.17430 0.81372 0.75349 0.43609 0.87687 0.91109 0.84013 -0.05679 -0.09158 0.05626 1.17430 0.81372 0.75346 0.43660 0.88984 0.92122 0.81699 -0.09367 -0.09633 0.09888 1.17437 0.81380 0.75763 0.40159 0.84096 0.92466 0.80983 -0.01947 -0.02052 0.08486 1.17437 0.81380 0.75775 0.40163 0.82725 0.92987 0.81820 -0.02579 -0.02313 0.09188 1.17435 0.81393 0.75021 0.58015 0.87956 0.93577 0.81724 0.15353 0.15748 0.16155 1.17434 0.81393 0.75027 0.58008 0.88606 0.94427 0.80223 0.14236 0.13526 0.19421 1.17431 0.81396 0.74777 0.54455 0.88539 0.92578 0.83303 0.11245 0.15599 0.17606 1.17431 0.81396 0.74785 0.54388 0.88011 0.94415 0.81986 0.05426 0.16041 0.23340 1.17438 0.81394 0.75737 0.53936 0.87886 0.91415 0.82492 0.21443 0.00625 0.19418 1.17438 0.81394 0.75741 0.53917 0.90475 0.92542 0.78764 0.19686 -0.00148 0.21904 1.17435 0.81409 0.75330 0.51537 0.87051 0.93619 0.82691 0.10384 0.08189 0.12258 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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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.15920 0.83107 0.81218 0.75730 0.91347 1.12810 1.01750 0.06025 0.30743 0.20480 1.15920 0.83107 0.81241 0.75738 1.08356 1.00654 0.96853 0.27834 0.15770 0.13652 1.15975 0.83028 0.88462 0.76444 1.03503 0.92104 0.96761 0.26956 -0.08007 0.28376 1.15975 0.83028 0.88441 0.76572 1.08478 0.93643 0.90265 0.26341 -0.08098 0.29287 1.17417 0.81414 0.71525 0.76273 0.84806 0.96912 0.89231 0.07634 0.27126 0.18702 1.17440 0.81384 0.75617 0.39828 0.85159 0.90062 0.82520 -0.04705 -0.17241 0.04752 1.17440 0.81383 0.75604 0.39923 0.86094 0.91576 0.80108 -0.06853 -0.19357 0.09396 1.17437 0.81370 0.75664 0.48253 0.87997 0.87541 0.81929 0.16311 0.06762 0.19000 1.17437 0.81370 0.75676 0.48022 0.88725 0.87024 0.81720 0.13122 0.06031 0.21385 1.17431 0.81379 0.75006 0.44827 0.86860 0.90380 0.84399 0.00544 -0.10306 0.05344 1.17431 0.81379 0.74997 0.44789 0.88868 0.91219 0.81578 -0.09963 -0.10208 0.15952 1.17438 0.81389 0.75821 0.38633 0.84092 0.92206 0.80557 -0.03233 -0.04817 0.10064 1.17438 0.81388 0.75842 0.38532 0.81977 0.92605 0.82288 -0.02788 -0.05695 0.10355 1.17438 0.81395 0.75113 0.58756 0.87632 0.92610 0.81142 0.15014 0.15877 0.16553 1.17438 0.81395 0.75125 0.58630 0.87967 0.93896 0.79463 0.14884 0.12145 0.21258 1.17433 0.81400 0.74574 0.56093 0.88783 0.90807 0.83481 0.09486 0.15514 0.20893 1.17433 0.81401 0.74592 0.56014 0.86642 0.93377 0.83064 0.08134 0.16067 0.21765 1.17440 0.81397 0.75584 0.54685 0.85566 0.91426 0.83748 0.21571 -0.00240 0.19662 1.17440 0.81397 0.75594 0.54608 0.91248 0.92450 0.77020 0.18282 -0.00468 0.23132 1.17437 0.81413 0.75162 0.52685 0.85318 0.92971 0.83699 0.11758 0.09279 0.11185 1.17437 0.81413 0.75173 0.52620 0.89603 0.93255 0.79141 0.07496 0.04668 0.20041 1.17427 0.81434 0.73344 0.70290 0.95932 0.85850 0.86310 0.24081 0.14508 0.16084 1.17429 0.81430 0.73190 0.71775 0.80561 0.94887 0.92125 0.11540 0.22673 0.20241 1.17429 0.81431 0.73192 0.71769 0.94848 0.93806 0.78910 0.22721 0.21213 0.10480 1.17427 0.81434 0.73343 0.70293 0.92018 0.80549 0.95528 0.21085 0.10325 0.23257 1.17442 0.81412 0.76893 0.49949 0.83902 0.90688 0.83754 0.18644 0.15900 0.20367 1.17442 0.81412 0.76899 0.49930 0.87056 0.93219 0.78075 0.17586 0.16090 0.21377 0.50872 0.25111 0.50867 0.24852 0.51192 0.21823 0.51244 0.22167 0.51735 0.24700 0.51736 0.24656 0.51514 0.21350 0.51498 0.21296 0.51447 0.26003 0.51443 0.25988 0.51184 0.24192 0.50986 0.28916 0.51253 0.26173 0.51358 0.22533 0.51307 0.26338 0.51024 0.27497 0.51361 0.22514 0.51022 0.27488 0.51307 0.26343 0.51176 0.24195 0.51254 0.26191 0.50984 0.28893 0.51752 0.24788 0.51751 0.24790 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 N N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.191313 -0.191238 -0.036017 -0.039332 -0.710399 0.451854 0.446850 -0.222652 -0.205132 0.241355 0.239562 0.278492 0.280574 -0.415302 -0.422026 -0.384651 -0.384896 -0.308381 -0.307039 -0.209071 -0.208483 -0.652610 -0.658524 -0.658008 -0.652611 -0.389495 -0.390877 0.240170 0.242807 0.269842 0.265898 0.235647 0.236073 0.271366 0.272067 0.225503 0.225689 0.246239 0.200979 0.225743 0.261098 0.223555 0.214792 0.261249 0.214896 0.223498 0.246283 0.225553 0.201229 0.234605 0.234589 0.00000 1.43683298e-01 1.53346928e-01 -1.54300776e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3652 0.3898 -3.9219 3.9581 -123.3377 -142.0021 -160.5229 -3.7008 2.4189 2.7131 18.6165 -0.0479 -18.5686 -3.7008 2.4189 2.7131 49.6488 18.0202 -4.6022 -5.1338 7.8765 -85.8417 0.5110 1.5184 -0.7695 16.6574 -10871.2056 -2884.0135 -1501.9774 -113.8525 84.4070 101.3259 -70.3287 40.3839 -93.5615 -2224.9146 -2180.2561 -795.6826 -12.6789 7.4144 -67.9683 0 -1108.3399761 5.948E-9 4.477E-5 13.8409263,-0.0356046,-13.8053216,-2.7514432,1.7983624,2.0170891 C01 [X(C23H24N4)] 0.1436833 0.1533469 -1.5430078 @ -0.000053001 -0.000098359 0.000037176 0.000049642 0.000088246 0.000003998 -0.000085308 -0.000004418 0.000014006 0.000032138 -0.000012784 0.000043952 0.000025856 -0.000010330 0.000163233 0.000059226 0.000106655 -0.000001076 -0.000035439 -0.000039271 -0.000022611 -0.000017923 -0.000064299 0.000016289 0.000046443 0.000044513 -0.000007494 0.000025965 -0.000026267 -0.000042318 -0.000046039 0.000053762 -0.000006060 0.000066204 0.000149671 -0.000003367 -0.000057054 -0.000154213 -0.000002015 0.000071572 -0.000058621 -0.000083560 -0.000091453 0.000093258 -0.000047182 -0.000052887 -0.000046594 0.000048784 0.000075671 0.000008138 0.000016970 0.000043072 -0.000004146 -0.000008624 -0.000025240 -0.000000014 -0.000034456 -0.000083153 0.000005997 0.000014648 0.000055557 0.000000663 0.000055059 -0.000046753 0.000075461 -0.000054316 -0.000031740 0.000091088 0.000018224 0.000007126 -0.000083890 0.000055911 -0.000045150 -0.000042387 0.000076734 0.000099991 0.000022812 -0.000041267 -0.000095596 -0.000022109 -0.000044016 -0.000017544 -0.000033115 -0.000051328 0.000003604 0.000032426 -0.000058513 -0.000005573 0.000013006 0.000016729 0.000021098 -0.000022633 0.000003156 0.000005961 0.000020079 -0.000020163 -0.000026927 -0.000006269 0.000001055 -0.000000806 -0.000024205 -0.000012196 0.000002937 0.000025001 -0.000000740 -0.000001472 -0.000015747 0.000023105 0.000029498 0.000003480 -0.000009463 0.000017005 -0.000007869 0.000028244 0.000020509 -0.000030269 0.000009827 0.000007239 -0.000017083 0.000010759 -0.000001909 -0.000013054 -0.000017058 -0.000014147 -0.000016526 0.000002876 0.000027203 -0.000020078 0.000009346 -0.000008813 0.000008938 0.000003511 0.000000470 0.000009796 -0.000038682 0.000017890 0.000011031 0.000004206 0.000023685 -0.000015431 -0.000027625 0.000012047 0.000000027 -0.000017238 0.000001919 0.000022876 -0.000028132 -0.000009325 0.000010835 -0.000003574 0.000003724 -0.000007778 0.000005275 332.27289999999977 AuxInfo=1/0/N:22,23,24,25,20,21,18,19,14,15,16,17,26,27,5,6,7,10,11,12,13,8,9,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2/rA:51NNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s4s7;s8;s9;s1s10;s2s11;s6;s7;s12s14;s13s15;s10;s11;s18;s19;s1;s1;s2;s2;s3s20;s4s21;s5;s5;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000234119 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C23H24N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 332.27289999999977 0 1 AuxInfo=1/0/N:22,23,24,25,20,21,18,19,14,15,16,17,26,27,5,6,7,10,11,12,13,8,9,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2/rA:51NNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s4s7;s8;s9;s1s10;s2s11;s6;s7;s12s14;s13s15;s10;s11;s18;s19;s1;s1;s2;s2;s3s20;s4s21;s5;s5;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19621.inp" -scrdir="/scratch/" chk=000234119-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 000234119 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000331 0.000074 0.077542 0.024220 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.056276e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2309.1266541169 318 744 318 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C23H24N4 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 0 332.27289999999977 AuxInfo=1/0/N:22,23,24,25,20,21,18,19,14,15,16,17,26,27,5,6,7,10,11,12,13,8,9,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2/rA:51NNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s4s7;s8;s9;s1s10;s2s11;s6;s7;s12s14;s13s15;s10;s11;s18;s19;s1;s1;s2;s2;s3s20;s4s21;s5;s5;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3184640 0.1036150 0.0915376 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= 22155 NPrTT= 113214 LenC2= 18315 LenP2D= 55994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.69D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 298 299 299 300 300 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1108.00071150549 -1108.12460165798 -0.123890152489 -1108.26491677377 -0.140315115788 -1108.26130252890 0.003614244868 -1108.33486825729 -0.073565728385 -1108.33973133120 -0.004863073914 -1108.33996775108 -0.000236419878 -1108.34003123231 -0.000063481235 -1108.34003881831 -0.000007585998 -1108.34005618410 -0.000017365787 -1108.34005122463 0.000004959474 -1108.34005735345 -0.000006128828 -1108.34005745666 -0.000000103204 -1108.34005746333 -0.000000006670 -1108.34005746370 -0.000000000373 -1108.34005746382 -0.000000000121 -1108.34005746392 -0.000000000094 -1108.34005746 17 1.102692276509e+03 -7.194438261431e+03 2.674279273341e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326368 IEndB= 326368 NGot= 939524096 MDV= 939315811 LenX= 939315811 LenY= 939214246 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523264 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 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. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 9.85D+02 1.67D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 2.83D+02 3.31D+00. 153 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 1.24D+00 8.01D-02. 153 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 4.92D-04 1.18D-03. 99 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 5.40D-08 1.09D-05. 7 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 5.60D-12 9.78D-08. 3 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 2.97D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 721 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.122 -11.228 336.177 0.143 1.144 196.729 607.790 -43.666 761.035 -4.109 1.476 382.025 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9810.500S 2017-12-18T19:36:26.000+01:00 -14.01068 -14.01061 -13.98737 -13.98737 -9.93665 -9.93662 -9.93040 -9.93035 -9.92833 -9.92827 -9.92146 -9.92134 -9.92030 -9.92019 -9.91309 -9.91308 -9.91242 -9.91238 -9.90613 -9.90612 -9.89637 -9.89623 -9.89386 -9.89380 -9.88992 -9.88939 -9.87437 -0.85947 -0.85908 -0.85061 -0.85016 -0.75977 -0.75309 -0.73020 -0.72205 -0.68784 -0.67426 -0.67266 -0.66246 -0.64630 -0.64615 -0.62225 -0.59024 -0.56938 -0.56720 -0.56504 -0.56234 -0.55341 -0.51127 -0.49649 -0.46759 -0.46495 -0.45739 -0.45339 -0.45220 -0.44864 -0.41666 -0.41448 -0.41424 -0.40925 -0.40546 -0.40203 -0.38934 -0.38367 -0.37967 -0.37053 -0.36115 -0.35913 -0.35844 -0.35631 -0.35242 -0.35101 -0.34734 -0.34420 -0.34090 -0.33862 -0.33358 -0.33195 -0.32015 -0.31558 -0.30450 -0.29730 -0.29131 -0.29048 -0.28161 -0.26006 -0.25830 -0.22007 -0.21870 -0.21422 -0.21118 -0.19421 -0.19313 -0.16158 -0.15689 -0.07448 -0.07002 -0.04131 -0.03697 -0.00707 0.00227 0.04606 0.05013 0.07809 0.07889 0.09001 0.09067 0.09950 0.10058 0.11236 0.11335 0.11525 0.11764 0.13413 0.13506 0.13650 0.13921 0.14130 0.14382 0.14609 0.15300 0.15379 0.15760 0.16387 0.16517 0.16681 0.16853 0.17192 0.17729 0.18091 0.18360 0.18537 0.19529 0.20074 0.20132 0.21077 0.21732 0.21868 0.21916 0.22404 0.22649 0.23142 0.23349 0.24208 0.25138 0.25615 0.26046 0.26166 0.26532 0.26788 0.27077 0.27415 0.28345 0.28619 0.29358 0.29721 0.30468 0.30873 0.31918 0.32058 0.32155 0.32395 0.32715 0.33544 0.34227 0.34507 0.34674 0.35327 0.35526 0.35702 0.35964 0.36210 0.36483 0.36846 0.37355 0.37714 0.37854 0.38680 0.38899 0.39019 0.39519 0.39573 0.40583 0.40927 0.41265 0.41728 0.42454 0.42781 0.43704 0.43936 0.44599 0.45053 0.45392 0.46247 0.46729 0.47055 0.47541 0.48973 0.49528 0.50033 0.50866 0.50926 0.52001 0.55019 0.56158 0.56652 0.56753 0.57831 0.58156 0.58942 0.59318 0.60254 0.60601 0.60750 0.61280 0.62683 0.63280 0.65017 0.66610 0.67953 0.68167 0.69769 0.70092 0.70900 0.72710 0.73128 0.73212 0.73943 0.75437 0.76864 0.76982 0.78621 0.80650 0.82202 0.83190 0.83649 0.84466 0.86137 0.86278 0.89187 0.89712 0.90876 0.92004 0.92902 0.93925 0.94696 0.95033 0.97580 0.97825 0.99848 1.00351 1.01472 1.02190 1.02639 1.04001 1.04879 1.06008 1.06511 1.07757 1.08667 1.09400 1.11353 1.11542 1.12901 1.13134 1.13261 1.14734 1.15219 1.15319 1.16628 1.17235 1.19065 1.20424 1.20924 1.22668 1.24222 1.24918 1.27703 1.28142 1.30559 1.33616 1.34971 1.40371 1.44269 1.46021 1.48266 1.51129 1.52468 1.53395 1.55490 1.57768 22.28852 22.39035 22.47865 22.48111 22.54874 22.55017 22.56541 22.57188 22.58071 22.58083 22.62229 22.62988 22.63085 22.64986 22.69119 22.70629 22.70958 22.71288 22.73935 22.75048 22.76686 22.80435 22.83536 31.56201 31.56382 31.57385 31.58282 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 N N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.191286 -0.191151 -0.036068 -0.039425 -0.710537 0.452171 0.446889 -0.222459 -0.204885 0.241409 0.239690 0.278393 0.280093 -0.415553 -0.422020 -0.384752 -0.384740 -0.308429 -0.307093 -0.209117 -0.208528 -0.652624 -0.658499 -0.657939 -0.652582 -0.389581 -0.390928 0.240174 0.242813 0.269873 0.265940 0.235694 0.236079 0.271381 0.272074 0.225520 0.225702 0.246269 0.200983 0.225734 0.261100 0.223558 0.214793 0.261243 0.214889 0.223472 0.246271 0.225530 0.201226 0.234618 0.234614 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 N N N N C C C C C C C C C C C C C C C C C C C C C C C -0.191286 -0.191151 -0.036068 -0.039425 -0.227549 0.452171 0.446889 -0.222459 -0.204885 0.241409 0.239690 0.278393 0.280093 -0.145679 -0.156080 -0.149058 -0.148661 -0.037049 -0.035019 0.016404 0.017175 0.020362 0.040951 0.041665 0.020445 -0.154963 -0.156314 0.00000 -1.54853607e-01 -2.97126625e-02 1.54892019e+00 3.56121899e+02 -1.12275212e+01 3.36177441e+02 1.42516385e-01 1.14405496e+00 1.96729075e+02 -0.0002 0.0007 0.0007 2.2326 3.6639 7.1115 16.2870 23.9887 31.9904 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 16.0008 23.9179 31.9223 67.1071 76.9091 80.8061 95.8640 119.9206 129.6058 136.6886 144.3715 156.7558 177.8029 179.9371 222.6076 231.5542 239.5448 254.8639 265.0659 273.9794 303.8816 319.9987 338.4485 347.4900 364.2626 378.6534 394.4657 441.8456 446.0638 465.0157 467.5268 474.7883 482.4340 496.2916 506.6074 524.3318 541.3132 564.1430 567.5980 609.3330 636.1014 664.0081 665.3867 669.9366 671.8634 722.1710 726.0168 793.5655 807.4314 810.4224 811.6391 820.8381 828.0478 845.3486 858.2664 900.2961 903.0933 913.9646 938.6297 939.8098 962.5614 968.5678 986.7142 988.2887 1002.0391 1011.5780 1014.8518 1045.4560 1048.5015 1053.1111 1054.2177 1065.0536 1090.5906 1092.0584 1132.1850 1132.6666 1139.7674 1141.8791 1148.9293 1156.8514 1186.6909 1198.2278 1198.8432 1209.6414 1210.7073 1228.9560 1234.4930 1255.2486 1261.0247 1310.2304 1319.0779 1324.2409 1339.8170 1343.0651 1371.1785 1372.0388 1391.6963 1392.8780 1400.6397 1406.6143 1426.7951 1427.5261 1441.6508 1442.6796 1457.8544 1462.3941 1464.1294 1465.7167 1469.5702 1476.2741 1477.8528 1481.5048 1482.2152 1494.7712 1495.7715 1504.3704 1504.8567 1571.3874 1574.0746 1583.7114 1585.8470 1593.6712 1595.8804 2892.4387 2892.5282 2909.2922 2909.8922 3018.3543 3018.5210 3024.4940 3024.9044 3029.1497 3090.4378 3090.9143 3091.0620 3111.3165 3111.7457 3112.4765 3112.5524 3132.1382 3132.8030 3143.3342 3144.0941 3154.0771 3155.4938 3166.1574 3166.7333 4.6742 4.6458 4.5673 3.3362 2.9346 3.1939 3.5988 3.0322 2.6989 4.0586 2.2663 2.8848 4.0356 3.9545 1.4977 1.5421 3.3449 2.5106 1.3292 1.3787 2.4382 3.2644 3.0252 3.3132 2.6680 3.9908 3.5881 4.0083 3.9401 3.5672 3.6048 3.6380 4.3595 5.5794 5.3159 3.8725 5.2159 4.9231 4.8053 3.4492 4.3143 6.3897 6.4843 4.0092 4.1814 4.1739 3.8423 2.2013 2.3619 5.1420 2.0867 2.4808 4.5193 1.4035 1.6986 4.0119 3.1747 2.3389 1.4123 1.4225 1.3618 1.4106 1.3418 1.3394 3.4177 3.2524 3.7804 2.5273 1.8954 1.6650 1.6551 2.2810 1.2327 1.2380 1.4150 1.4136 1.4244 1.4206 1.9074 1.8515 1.2220 2.8808 2.9230 1.8031 1.7737 2.0210 1.9643 2.4746 2.1959 1.4045 3.4204 2.7485 3.2798 3.0814 2.8037 3.0453 2.5149 2.4312 2.9613 2.4523 1.1369 1.1370 1.3828 1.3382 1.2095 1.9840 1.0491 1.0497 1.5089 1.1731 1.2011 1.0544 1.0722 1.7836 1.9282 1.6898 1.5933 6.1554 6.1251 6.1528 6.1812 6.8746 6.5249 1.0535 1.0535 1.0520 1.0519 1.0846 1.0848 1.0782 1.0782 1.0582 1.1000 1.1029 1.1000 1.0892 1.0893 1.0961 1.0961 1.0886 1.0886 1.0888 1.0888 1.0946 1.0944 1.0993 1.0991 0.0007 0.0016 0.0027 0.0089 0.0102 0.0123 0.0195 0.0257 0.0267 0.0447 0.0278 0.0418 0.0752 0.0754 0.0437 0.0487 0.1131 0.0961 0.0550 0.0610 0.1327 0.1969 0.2042 0.2357 0.2086 0.3371 0.3289 0.4611 0.4619 0.4545 0.4642 0.4832 0.5978 0.8097 0.8038 0.6273 0.9005 0.9231 0.9121 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