Gaussian 09 GINC-KIMIK2029 CBGUSER 000280327 EM64L-G09RevD.01 25-Mar-2018 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 334.2655999999998 0 1 AuxInfo=1/0/N:17,18,27,21,23,24,25,26,15,16,19,20,8,11,12,22,9,10,5,13,14,6,7,2,3,4,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(20,21)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,27.1/rA:52O1NNNCC3C3CC3C3C3C3C3C3C3C3CCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s6;s7;s2s6;s3s7;s2s9;s3s10;s9;s10;s11;s12;s13;s14;s4;s1s4;s15;s16;s19s23;s20s24;s22;s5;s8;s8;s2;s3;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s21;s21;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13392.inp" -scrdir="/scratch/" chk=000280327.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 000280327 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 23 23 24 24 25 26 27 27 27 22 11 13 31 12 14 32 8 21 22 6 7 8 28 9 11 10 12 29 30 13 15 14 16 17 18 19 20 23 33 24 34 35 36 37 38 39 40 25 41 26 42 43 44 45 27 25 46 26 47 48 49 50 51 52 1.2273 1.4177 1.4071 1.0008 1.4143 1.4063 0.9998 1.4877 1.4769 1.3964 1.4991 1.4968 1.548 1.1292 1.4468 1.3905 1.4456 1.3943 1.1147 1.1205 1.4366 1.4054 1.4383 1.4073 1.4757 1.4786 1.4064 1.4078 1.3868 1.0867 1.3849 1.0972 1.1024 1.0967 1.1079 1.1066 1.0998 1.0975 1.386 1.0844 1.3845 1.0837 1.1044 1.1027 1.104 1.5029 1.4168 1.0878 1.4174 1.0887 1.0888 1.0885 1.1028 1.0975 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 11 11 13 12 12 14 8 8 21 6 6 6 7 7 8 5 5 9 5 5 10 4 4 4 5 5 29 6 6 13 7 7 14 2 2 6 3 3 7 2 2 9 3 3 10 9 9 23 10 10 24 11 11 11 35 35 36 12 12 12 38 38 39 13 13 25 14 14 26 4 4 4 43 43 44 1 1 4 15 15 25 16 16 26 19 19 23 20 20 24 22 22 22 50 50 51 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 13 31 31 14 32 32 21 22 22 7 8 28 8 28 28 9 11 11 10 12 12 5 29 30 29 30 30 13 15 15 14 16 16 6 17 17 7 18 18 9 19 19 10 20 20 23 33 33 24 34 34 35 36 37 36 37 37 38 39 40 39 40 40 25 41 41 26 42 42 43 44 45 44 45 45 4 27 27 25 46 46 26 47 47 23 48 48 24 49 49 50 51 52 51 52 52 108.5905 125.7489 125.6605 108.2564 125.8533 125.8743 118.3855 119.1937 122.1345 111.0424 108.4182 107.2852 115.9068 106.6872 107.0938 124.0441 128.4232 107.5322 130.158 122.5254 107.3075 114.3672 108.193 108.3239 108.9526 110.0739 106.6354 107.3218 133.8876 118.7906 107.1761 134.8084 118.0115 109.1567 120.2265 130.6164 109.5217 120.8346 129.6429 107.3985 130.3888 122.2126 107.7324 129.5923 122.6748 118.9184 120.013 121.068 119.3648 120.0406 120.5897 111.3843 113.9266 110.5264 107.4105 106.3362 106.8643 110.4191 111.4519 113.3353 107.1769 106.5762 107.5691 117.183 121.0845 121.7324 117.1648 121.0062 121.829 111.2404 110.8873 110.582 108.8582 107.9063 107.2289 119.4631 122.3266 118.1862 121.4321 119.9779 118.5898 121.5415 119.6724 118.785 121.4631 119.8193 118.7175 121.2413 119.979 118.7797 109.3623 112.1066 112.4219 107.1401 107.1475 108.4094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 31 31 11 11 31 31 14 14 32 32 12 12 32 32 21 21 21 22 22 22 8 8 8 22 22 22 8 8 21 21 7 7 8 8 28 28 6 6 8 8 28 28 6 6 6 7 7 7 28 28 28 5 5 11 11 5 5 9 9 5 5 12 12 5 5 10 10 6 6 15 15 6 6 13 13 7 7 16 16 7 7 14 14 2 2 2 6 6 6 3 3 3 7 7 7 2 2 9 9 3 3 10 10 9 9 33 33 10 10 34 34 13 13 41 41 14 14 42 42 1 1 1 4 4 4 15 15 46 46 16 16 47 47 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 8 8 8 8 8 8 21 21 21 21 21 21 22 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 25 25 25 25 26 26 26 26 6 17 6 17 9 19 9 19 7 18 7 18 10 20 10 20 5 29 30 5 29 30 43 44 45 43 44 45 1 27 1 27 9 11 9 11 9 11 10 12 10 12 10 12 4 29 30 4 29 30 4 29 30 13 15 13 15 2 17 2 17 14 16 14 16 3 18 3 18 2 19 2 19 23 33 23 33 3 20 3 20 24 34 24 34 35 36 37 35 36 37 38 39 40 38 39 40 25 41 25 41 26 42 26 42 25 46 25 46 26 47 26 47 23 48 23 48 24 49 24 49 50 51 52 50 51 52 19 48 19 48 20 49 20 49 0.1642 179.9492 -179.9562 -0.1712 -0.1792 179.8095 179.941 -0.0703 0.7398 -178.9672 179.3547 -0.3523 -0.3818 179.3383 -178.9963 0.7237 41.5047 -80.1071 164.661 -132.4823 105.9059 -9.326 -99.7089 138.9921 20.18 74.0915 -47.2075 -166.0196 -6.0727 175.6703 -179.8247 1.9183 -121.5805 58.1319 109.9928 -70.2947 -5.3534 174.359 -102.6959 76.0617 21.5821 -159.6603 140.7091 -40.5333 -167.3385 -46.1448 70.4551 67.0368 -171.7695 -55.1696 -51.8677 69.3261 -174.074 179.7342 -0.2823 -0.0295 179.954 -179.8312 0.4135 -0.0811 -179.8364 179.4454 0.2194 0.5426 -178.6834 -179.7954 -0.1222 -0.79 178.8833 0.1287 -179.8612 -179.8577 0.1524 179.8508 -0.4332 -0.1672 179.5488 -0.0965 -179.8402 179.2815 -0.4622 179.5324 -1.2707 0.3701 179.567 -108.3176 13.3701 133.7027 71.4148 -166.8975 -46.5649 140.6194 -100.3772 21.1384 -39.0219 79.9814 -158.503 179.9695 0.0538 -0.0433 -179.959 -179.4296 0.5556 0.2536 -179.7611 0.0818 179.9094 -179.6311 0.1965 -0.0962 179.5075 -179.2886 0.3151 -0.0478 -179.9512 179.8673 -0.0361 0.0399 -179.935 -179.9453 0.0798 2.6957 121.375 -116.1901 -179.1002 -60.4209 62.014 0.0295 179.9339 -179.8004 0.104 -0.1197 179.8555 -179.7268 0.2484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 296 312 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 52 52 52 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= 22578 NPrTT= 115123 LenC2= 19788 LenP2D= 61500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.91D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00134 0.00212 0.00416 0.00569 0.00648 0.00946 0.01045 0.01293 0.01348 0.01406 0.01516 0.01537 0.01546 0.01596 0.01685 0.01717 0.01748 0.01759 0.01773 0.01893 0.01987 0.01996 0.02012 0.02050 0.02077 0.02079 0.02091 0.02139 0.02140 0.02150 0.02181 0.02191 0.02286 0.02330 0.03066 0.03633 0.04776 0.05073 0.05561 0.06352 0.06973 0.06980 0.07115 0.07278 0.07321 0.07376 0.07394 0.07421 0.07480 0.09749 0.13413 0.15160 0.15683 0.15922 0.15986 0.15996 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16008 0.16010 0.16020 0.16029 0.16046 0.16087 0.16126 0.16157 0.16302 0.19663 0.21790 0.22000 0.22075 0.22466 0.22611 0.23024 0.23744 0.23977 0.24283 0.24334 0.24568 0.24953 0.24968 0.24998 0.25101 0.25529 0.26615 0.27342 0.29088 0.30666 0.31177 0.31675 0.32092 0.32204 0.32613 0.32768 0.33022 0.33152 0.33268 0.33387 0.33437 0.33439 0.33734 0.33926 0.33961 0.33988 0.34065 0.34110 0.34578 0.34715 0.34849 0.34954 0.34964 0.35002 0.35072 0.35209 0.35342 0.35443 0.35494 0.35570 0.35598 0.36669 0.36827 0.39386 0.41309 0.41521 0.41681 0.41853 0.42100 0.42437 0.42805 0.43380 0.44243 0.44456 0.45704 0.46310 0.46800 0.47063 0.47538 0.47594 0.47714 0.48103 0.51143 0.57961 0.84853 RFO step: Lambda=-7.38862828D-08. 1 2 3 0.00167107 0.00000105 0.00000000 0.00000070 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 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 2.41124 2.66390 2.63994 1.92390 2.65320 2.64066 1.92344 2.80053 2.77693 2.63172 2.88929 2.88906 2.94471 2.09780 2.75014 2.65059 2.76237 2.65224 2.09863 2.07964 2.72251 2.68613 2.72972 2.69367 2.84011 2.84348 2.66654 2.66740 2.66312 2.07311 2.66137 2.06715 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-0.00014 -0.00013 0.00044 -0.00032 0.00057 -0.00019 -0.00035 -0.00060 0.00007 -0.00019 0.00019 0.00026 -0.00017 -0.00010 -0.00034 -0.00005 -0.00035 -0.00006 0.00000 -0.00005 0.00001 -0.00004 0.00007 0.00002 0.00027 0.00022 0.00007 -0.00025 -0.00020 -0.00052 0.00111 0.00118 0.00094 0.00193 0.00200 0.00176 0.00182 0.00197 0.00195 0.00174 0.00190 0.00187 0.00045 0.00027 0.00008 -0.00010 -0.00014 -0.00003 -0.00008 0.00003 0.00001 0.00001 0.00006 0.00006 0.00005 -0.00002 0.00036 0.00029 -0.00005 -0.00009 0.00013 0.00009 -0.00008 0.00004 -0.00019 -0.00007 0.00028 0.00025 0.00018 0.00048 0.00045 0.00038 0.00001 0.00005 0.00001 0.00005 0.00009 -0.00003 0.00017 0.00004 2.41113 2.66392 2.63993 1.92389 2.65326 2.64063 1.92343 2.80046 2.77692 2.63190 2.88931 2.88901 2.94472 2.09783 2.75012 2.65057 2.76240 2.65224 2.09865 2.07961 2.72251 2.68615 2.72970 2.69371 2.84007 2.84346 2.66655 2.66741 2.66309 2.07312 2.66135 2.06714 2.09363 2.09094 2.07868 2.08459 2.09441 2.08894 2.66619 2.07130 2.66299 2.07173 2.09132 2.07646 2.09448 2.88875 2.69501 2.07092 2.69368 2.07050 2.07059 2.07081 2.07811 2.08799 2.08982 1.92349 2.16727 2.19241 1.91562 2.17659 2.19087 2.04050 2.07139 2.16723 1.99910 1.88619 1.82749 2.03383 1.84752 1.85195 2.17099 2.24424 1.86709 2.30255 2.11717 1.86339 2.00985 1.90540 1.86737 1.86403 1.94837 1.86362 1.87895 2.33520 2.06903 1.86903 2.35980 2.05429 1.89399 2.09168 2.29721 1.90561 2.10981 2.26777 1.86123 2.28201 2.13995 1.87113 2.26175 2.15029 2.08038 2.10831 2.09448 2.08282 2.12262 2.07758 1.95020 1.94424 1.93673 1.87519 1.87585 1.87820 1.93385 1.95654 1.94459 1.87630 1.87593 1.87291 2.05130 2.12302 2.10886 2.05136 2.11948 2.11234 1.93803 1.93532 1.92308 1.88864 1.89406 1.88318 2.11911 2.10435 2.05968 2.11402 2.08927 2.07989 2.12275 2.07776 2.08267 2.11169 2.08649 2.08500 2.10486 2.08929 2.08903 1.87038 1.95385 1.95666 1.89888 1.89223 1.89023 -0.00369 3.11436 3.13269 -0.03244 -0.00054 3.13957 -3.13682 0.00329 0.00193 3.14140 3.12868 -0.01503 -0.00261 3.13238 -3.12922 0.00577 0.80358 -1.29238 2.98016 -2.43076 1.75646 -0.25419 -1.24022 2.94258 0.85885 1.99974 -0.10064 -2.18437 0.02624 -3.12554 3.06784 -0.08393 -2.19306 0.99933 1.79121 -1.29959 -0.17739 3.01500 -1.79375 1.33258 0.43192 -2.72494 2.48542 -0.67144 -3.04181 -0.92326 1.10774 0.96143 3.07998 -1.17220 -1.08963 1.02892 3.05992 -3.10670 0.03910 -0.00661 3.13919 3.10407 -0.01021 0.00629 -3.10798 3.12682 -0.00249 -0.00115 -3.13046 -3.13016 0.01381 -0.00043 -3.13965 0.00439 -3.13587 -3.14066 0.00226 3.13608 -0.01069 -0.00095 3.13547 0.00229 -3.13322 3.13411 -0.00140 3.12963 -0.03153 0.00130 3.12332 -1.46098 0.63662 2.72890 1.65075 -2.53483 -0.44255 2.47852 -1.70849 0.39080 -0.66568 1.43050 -2.75340 3.14105 0.00206 -0.00223 -3.14122 -3.13306 0.00677 0.00100 3.14083 -0.00027 3.13906 -3.13673 0.00260 -0.00090 3.13595 -3.12342 0.01342 0.00094 -3.13857 3.13995 0.00044 -0.00051 3.14126 -3.14035 0.00142 0.05977 2.14044 -2.01438 -3.07173 -0.99106 1.13731 0.00028 3.13979 -3.13906 0.00045 0.00048 -3.14128 -3.13635 0.00507 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000011 0.008337 0.001671 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.220142e-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 R55 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 23 23 24 24 25 26 27 27 27 22 11 13 31 12 14 32 8 21 22 6 7 8 28 9 11 10 12 29 30 13 15 14 16 17 18 19 20 23 33 24 34 35 36 37 38 39 40 25 41 26 42 43 44 45 27 25 46 26 47 48 49 50 51 52 1.276 1.4097 1.397 1.0181 1.404 1.3974 1.0178 1.482 1.4695 1.3926 1.5289 1.5288 1.5583 1.1101 1.4553 1.4026 1.4618 1.4035 1.1105 1.1005 1.4407 1.4214 1.4445 1.4254 1.5029 1.5047 1.4111 1.4115 1.4093 1.097 1.4083 1.0939 1.1079 1.1065 1.1 1.1031 1.1083 1.1054 1.4109 1.0961 1.4092 1.0963 1.1067 1.0988 1.1084 1.5287 1.4261 1.0959 1.4254 1.0957 1.0957 1.0958 1.0997 1.1049 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 11 11 13 12 12 14 8 8 21 6 6 6 7 7 8 5 5 9 5 5 10 4 4 4 5 5 29 6 6 13 7 7 14 2 2 6 3 3 7 2 2 9 3 3 10 9 9 23 10 10 24 11 11 11 35 35 36 12 12 12 38 38 39 13 13 25 14 14 26 4 4 4 43 43 44 1 1 4 15 15 25 16 16 26 19 19 23 20 20 24 22 22 22 50 50 51 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 13 31 31 14 32 32 21 22 22 7 8 28 8 28 28 9 11 11 10 12 12 5 29 30 29 30 30 13 15 15 14 16 16 6 17 17 7 18 18 9 19 19 10 20 20 23 33 33 24 34 34 35 36 37 36 37 37 38 39 40 39 40 40 25 41 41 26 42 42 43 44 45 44 45 45 4 27 27 25 46 46 26 47 47 23 48 48 24 49 49 50 51 52 51 52 52 110.2096 124.172 125.6174 109.7568 124.7104 125.527 116.9102 118.6807 124.1803 114.5419 108.0631 104.7092 116.5376 105.8476 106.1124 124.3814 128.5935 106.9755 131.9347 121.2959 106.7652 115.1644 109.1677 106.9938 106.7945 111.6328 106.7777 107.6569 133.7944 118.5483 107.0869 135.2075 117.7022 108.5175 119.8483 131.6158 109.1835 120.8942 129.9222 106.6392 130.7517 122.6091 107.2073 129.5886 123.2029 119.1965 120.7984 120.0045 119.3368 121.6165 119.0376 111.7328 111.3997 110.9626 107.4386 107.4755 107.6241 110.7978 112.0998 111.4184 107.5003 107.4896 107.3109 117.5307 121.6421 120.827 117.5343 121.4369 121.0286 111.0389 110.887 110.1817 108.2166 108.5265 107.8913 121.411 120.5653 118.0212 121.1239 119.7056 119.1703 121.6247 119.0435 119.3312 120.9914 119.5455 119.4629 120.5989 119.7073 119.6937 107.1603 111.9546 112.1059 108.7976 108.4154 108.3029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 31 31 11 11 31 31 14 14 32 32 12 12 32 32 21 21 21 22 22 22 8 8 8 22 22 22 8 8 21 21 7 7 8 8 28 28 6 6 8 8 28 28 6 6 6 7 7 7 28 28 28 5 5 11 11 5 5 9 9 5 5 12 12 5 5 10 10 6 6 15 15 6 6 13 13 7 7 16 16 7 7 14 14 2 2 2 6 6 6 3 3 3 7 7 7 2 2 9 9 3 3 10 10 9 9 33 33 10 10 34 34 13 13 41 41 14 14 42 42 1 1 1 4 4 4 15 15 46 46 16 16 47 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 8 8 8 8 8 8 21 21 21 21 21 21 22 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 25 25 25 25 26 26 26 6 17 6 17 9 19 9 19 7 18 7 18 10 20 10 20 5 29 30 5 29 30 43 44 45 43 44 45 1 27 1 27 9 11 9 11 9 11 10 12 10 12 10 12 4 29 30 4 29 30 4 29 30 13 15 13 15 2 17 2 17 14 16 14 16 3 18 3 18 2 19 2 19 23 33 23 33 3 20 3 20 24 34 24 34 35 36 37 35 36 37 38 39 40 38 39 40 25 41 25 41 26 42 26 42 25 46 25 46 26 47 26 47 23 48 23 48 24 49 24 49 50 51 52 50 51 52 19 48 19 48 20 49 20 -0.1649 178.449 179.5008 -1.8854 -0.0711 179.8625 -179.7308 0.2028 0.0976 179.9798 179.2698 -0.8479 -0.1396 179.4792 -179.3035 0.3153 45.9897 -74.0952 170.7044 -139.2739 100.6413 -14.5592 -71.0364 168.6139 49.2344 114.5464 -5.8032 -125.1827 1.4948 -179.0771 175.82 -4.752 -125.7412 57.16 102.5354 -74.5634 -10.2584 172.6428 -102.786 76.366 24.7334 -156.1146 142.3935 -38.4544 -174.3123 -52.9318 63.4316 55.0545 176.435 -67.2016 -62.4606 58.9199 175.2834 -178.0005 2.2401 -0.371 179.8696 177.825 -0.5668 0.3282 -178.0637 179.1736 -0.108 -0.0697 -179.3513 -179.3558 0.7759 -0.0146 -179.8828 0.271 -179.6693 -179.9268 0.1329 179.6839 -0.6094 -0.055 179.6516 0.1276 -179.5213 179.556 -0.093 179.3104 -1.7925 0.086 178.983 -83.7715 36.4083 156.301 94.4703 -145.3499 -25.4572 141.9046 -98.0024 22.2797 -38.2404 81.8526 -157.8653 179.9433 0.1031 -0.1322 -179.9725 -179.5032 0.3895 0.0617 179.9544 -0.0158 179.8545 -179.7249 0.1455 -0.0542 179.678 -178.9799 0.7523 0.0569 -179.8215 179.8985 0.0202 -0.0246 179.9784 -179.9178 0.0852 3.4089 122.6236 -115.4255 -176.0242 -56.8095 65.1414 0.0155 179.894 -179.8555 0.0229 0.0223 -179.9807 -179.7091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.2655999999998 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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 52 H 1S 2S 1 1.4686 -2.1019 3.1686 4.0761 -152.9566 -152.5496 -151.2458 -0.9692 -18.7031 4.5937 -0.7059 -0.2989 1.0048 -0.9692 -18.7031 4.5937 96.1831 -165.1975 9.5289 -25.6717 -27.9996 -13.7127 45.1871 -42.0604 48.5364 -19.4115 -7030.6622 -3131.1962 -2306.8183 -473.7074 -921.4417 -421.0890 -346.1337 -805.9388 -254.8766 -1790.2375 -1561.2527 -947.9977 39.9449 -325.6284 -70.3965 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.2655999999998 AuxInfo=1/0/N:17,18,27,21,23,24,25,26,15,16,19,20,8,11,12,22,9,10,5,13,14,6,7,2,3,4,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(20,21)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,27.1/rA:52O1NNNCC3C3CC3C3C3C3C3C3C3C3CCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s6;s7;s2s6;s3s7;s2s9;s3s10;s9;s10;s11;s12;s13;s14;s4;s1s4;s15;s16;s19s23;s20s24;s22;s5;s8;s8;s2;s3;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s21;s21;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2820288 0.1350453 0.1187400 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= 306 306 306 307 307 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 22578 NPrTT= 115123 LenC2= 19682 LenP2D= 60956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 5.68D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 303 303 304 304 305 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1128.92877899402 -1128.95106455012 -0.022285556103 -1129.26603954163 -0.314974991504 -1128.39803599439 0.868003547238 -1129.36600997284 -0.967973978454 -1129.43599479150 -0.069984818654 -1129.44148449218 -0.005489700679 -1129.44164617507 -0.000161682890 -1129.44171631845 -0.000070143379 -1129.44172531859 -0.000009000144 -1129.44172920392 -0.000003885335 -1129.44174776741 -0.000018563482 -1129.44174319713 0.000004570280 -1129.44174818546 -0.000004988333 -1129.44174839069 -0.000000205228 -1129.44174839313 -0.000000002443 -1129.44174839339 -0.000000000255 -1129.44174839348 -0.000000000090 -1129.44174839349 -0.000000000015 -1129.44174839 19 1.124679776143e+03 -7.595984906250e+03 2.857887115108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329694 IEndB= 329694 NGot= 939524096 MDV= 939313763 LenX= 939313763 LenY= 939210922 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. 5.77802249e-01 -8.26950140e-01 1.24662068e+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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001246894 -0.000824429 -0.067405282 -0.014871094 0.007900167 0.025900072 -0.000737892 0.025426051 -0.016532175 -0.000262281 -0.005984111 0.009388472 -0.001895524 0.010059643 0.010199802 0.011511599 0.003504392 0.006556487 -0.008211648 -0.006728753 0.002699071 -0.002726558 0.007010500 -0.007317277 0.001973590 -0.003462008 -0.014699167 0.000410095 -0.009081892 0.008485068 0.016766633 0.000170672 -0.000825365 -0.008785501 -0.012456792 -0.005373854 0.000130995 -0.002829644 -0.008769720 0.002656828 -0.005140655 0.007391449 -0.010404827 -0.000540608 0.000198739 0.006936847 0.016567832 -0.002232680 -0.014617525 -0.007465563 -0.008113948 0.012096499 0.005592040 0.006797878 -0.004981683 -0.005431426 -0.014629359 0.009110339 -0.002564010 0.013745113 -0.000480469 0.001714769 -0.002997256 0.008828146 0.004831457 0.047184696 0.009503979 0.003781998 0.009063187 -0.008818925 -0.004155082 -0.009432903 0.007159253 0.005347446 0.014176799 -0.009801448 0.002126511 -0.014188543 -0.013925773 0.000908188 0.001025243 0.003271367 -0.002436205 -0.012088852 0.000288098 -0.004444658 0.000960070 0.000791014 0.007907675 0.014086627 0.007764297 -0.003844356 -0.012626352 0.000820963 -0.013789562 0.008238638 -0.004700851 0.001552531 0.005262590 -0.005144970 -0.006005006 -0.002649885 -0.001488713 0.001430715 -0.002912854 0.005400149 -0.000762987 -0.002140659 0.001931568 0.002440663 -0.001627705 -0.001471245 -0.000574460 0.001258371 -0.001060862 0.001947345 0.005723211 -0.000701075 -0.005040368 0.000468458 0.007027145 -0.000846437 -0.003761951 -0.002142398 -0.008170914 0.001689955 -0.000733761 -0.001423426 0.002552804 -0.001028874 0.000165926 0.000288978 -0.001150860 0.001396647 -0.001698436 0.000434871 0.001849995 0.005261233 -0.001686759 0.002250591 -0.003688211 0.004576784 0.000848989 0.001532331 -0.003248833 -0.003328776 -0.002527108 0.003504699 -0.000656962 -0.001413219 -0.000046007 -0.003026576 0.005052054 0.000983703 0.004282924 0.004465366 0.067405282 0.009753640 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1129.45940672047 -1129.45941974532 -0.000013024848 -1129.45942290812 -0.000003162804 -1129.45941780103 0.000005107085 -1129.45962682754 -0.000209026505 -1129.45963196150 -0.000005133959 -1129.45962733978 0.000004621718 -1129.45963935417 -0.000012014388 -1129.45963980721 -0.000000453046 -1129.45963981410 -0.000000006884 -1129.45963981434 -0.000000000246 -1129.45963981449 -0.000000000141 -1129.45963981453 -0.000000000046 -1129.45963981 13 1.123712183080e+03 -7.530945929526e+03 2.825877091355e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329694 IEndB= 329694 NGot= 939524096 MDV= 939313763 LenX= 939313763 LenY= 939210922 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.714756 -14.035247 -14.034507 -14.022698 -9.986123 -9.936061 -9.933550 -9.931531 -9.928241 -9.927504 -9.919947 -9.915328 -9.901493 -9.901188 -9.898070 -9.897145 -9.896277 -9.895658 -9.895501 -9.893015 -9.892374 -9.892209 -9.891719 -9.891546 -9.889814 -9.883242 -9.882683 -0.928572 -0.892238 -0.891089 -0.842740 -0.758551 -0.752069 -0.742294 -0.706681 -0.685306 -0.682535 -0.678655 -0.660747 -0.654555 -0.651316 -0.640127 -0.614323 -0.613463 -0.578592 -0.551293 -0.541831 -0.523361 -0.519147 -0.517929 -0.487067 -0.482711 -0.475666 -0.466868 -0.438270 -0.434141 -0.426866 -0.418050 -0.413422 -0.404176 -0.400616 -0.397322 -0.391621 -0.384504 -0.380371 -0.376900 -0.373946 -0.369178 -0.365143 -0.357959 -0.353958 -0.351950 -0.349598 -0.347188 -0.342691 -0.339866 -0.338213 -0.331925 -0.328854 -0.322455 -0.312238 -0.303850 -0.295532 -0.294209 -0.290339 -0.285083 -0.279844 -0.273077 -0.239051 -0.231845 -0.194862 -0.192811 -0.188283 -0.186446 -0.174951 -0.162373 -0.038519 -0.033569 -0.010284 -0.006515 -0.000333 0.022414 0.034872 0.053946 0.060231 0.066661 0.078816 0.089823 0.094465 0.097560 0.106576 0.117769 0.119231 0.122042 0.124191 0.126991 0.128392 0.131396 0.134999 0.135937 0.137738 0.142963 0.144463 0.147063 0.153189 0.155834 0.159172 0.165173 0.171728 0.174995 0.180045 0.187202 0.192417 0.195440 0.199073 0.205635 0.209148 0.213380 0.218108 0.220099 0.221296 0.226098 0.228683 0.235523 0.239823 0.241732 0.243498 0.248775 0.257559 0.267503 0.268332 0.276507 0.281396 0.283365 0.285422 0.288511 0.295021 0.300107 0.303982 0.308563 0.310437 0.315098 0.320170 0.327798 0.334299 0.339109 0.344837 0.346947 0.353952 0.357221 0.361235 0.367063 0.373045 0.373676 0.377612 0.381698 0.383328 0.386075 0.389908 0.395967 0.402618 0.405676 0.412374 0.414238 0.419390 0.420759 0.424240 0.430094 0.433479 0.442309 0.450901 0.454810 0.461174 0.461768 0.471673 0.482184 0.483386 0.488478 0.497263 0.503806 0.509059 0.518761 0.526132 0.529802 0.544681 0.552887 0.556083 0.563549 0.576871 0.580285 0.584382 0.596369 0.601863 0.609086 0.619044 0.622435 0.624793 0.637543 0.647237 0.650679 0.659303 0.664681 0.671158 0.694527 0.698056 0.711959 0.722276 0.733668 0.740508 0.764450 0.787720 0.813216 0.822033 0.826928 0.837642 0.845068 0.851339 0.862392 0.873189 0.878358 0.894107 0.904642 0.911950 0.922250 0.929896 0.936672 0.938366 0.957692 0.968980 0.977462 0.986201 1.001597 1.007196 1.011550 1.020418 1.034197 1.059767 1.068885 1.092389 1.096066 1.101005 1.112172 1.113278 1.115676 1.136868 1.144108 1.152390 1.158529 1.165001 1.178709 1.185416 1.193354 1.215135 1.230809 1.248166 1.256511 1.272723 1.297540 1.304672 1.315011 1.330795 1.342004 1.348847 1.354994 1.383214 1.403541 1.453023 1.480011 1.492699 1.500279 1.547957 1.619207 1.743271 22.325706 22.393750 22.427805 22.522866 22.531416 22.557313 22.583615 22.585983 22.597715 22.606447 22.624901 22.633420 22.646537 22.655565 22.691104 22.695739 22.707216 22.714256 22.757515 22.775160 22.797938 22.824080 22.833498 31.513855 31.518953 31.521736 41.590204 29.117763 22.044790 22.044715 22.046619 15.958801 15.955572 15.955642 15.953758 15.957239 15.953788 15.956999 15.956331 15.955286 15.955576 15.952044 15.955039 15.955186 15.956624 15.952648 15.956280 15.953228 15.955049 15.955046 15.953572 15.956491 15.955332 15.954180 2.397222 1.807942 1.817607 2.087093 1.545695 1.541836 1.508509 1.648896 1.513515 1.498378 1.509471 1.580899 1.636689 1.620531 1.556944 1.564913 1.545078 1.517352 1.503873 1.594687 1.553680 1.483891 1.580459 1.465507 1.303429 1.351700 1.386895 1.347206 1.310468 1.266475 1.461649 1.298957 1.317819 1.277177 1.196428 1.059881 1.035964 1.248261 1.318427 1.142211 1.211831 1.249997 1.286399 1.122620 1.139605 1.160951 1.253117 1.163772 1.400094 1.419921 1.396311 1.429488 1.727418 1.566651 1.455395 1.479917 1.428686 1.492870 1.154734 1.161162 1.479392 1.189456 1.185774 1.898416 1.323013 1.407471 2.219239 1.432486 1.392692 1.436202 1.453574 2.006035 1.606068 1.573974 1.582396 1.617974 1.207093 1.308015 1.202638 1.162473 1.209988 1.234463 1.149422 1.172561 1.505375 1.203360 1.229874 1.262231 1.284526 1.386632 1.283088 1.166345 1.204679 1.223622 1.263490 1.164455 1.255403 1.247981 1.288171 1.401333 1.038084 1.220754 1.275888 1.236233 1.167283 1.426377 1.218644 1.454571 1.333647 1.559288 1.824331 1.507568 1.503812 1.316438 1.558337 1.361831 1.369328 1.692395 1.423573 1.505992 1.281845 1.513470 1.361597 1.544822 1.434788 1.710741 1.354039 1.443751 1.483936 1.456080 1.454769 1.605233 1.763025 1.769897 1.876075 1.719580 1.572197 1.793802 2.000287 1.571589 1.680980 1.824248 1.791958 1.590842 1.930708 1.863281 1.759569 1.873012 1.676348 1.751154 1.842820 1.735444 1.785119 1.873400 1.985808 1.868575 1.759353 2.108568 2.283434 1.885306 1.873134 2.202080 2.176399 2.243075 2.047939 1.895838 2.108080 2.258678 2.081662 2.333610 2.144773 1.875184 2.306029 2.510966 2.216754 2.073977 1.852971 2.236337 2.205169 2.072391 2.116129 2.391213 1.932342 1.955618 2.495143 2.062613 1.913066 2.048071 2.308267 2.509037 2.587475 2.636942 2.274263 2.256475 2.190328 2.371526 2.177273 2.329651 2.778579 2.765763 2.799071 2.615143 2.671550 2.574526 2.750068 2.651940 2.625398 2.646244 2.528919 2.697220 2.586722 2.811097 2.689603 2.684175 2.758927 2.972213 2.856966 2.935836 2.831619 2.855941 2.970738 2.880713 2.891223 2.805384 2.866535 2.776680 2.851776 2.843114 2.708938 2.811506 2.725144 2.654710 2.650716 2.618108 2.712083 2.724295 2.723741 2.854290 2.817328 2.721175 2.632775 2.738493 2.801082 2.826281 2.855818 2.841628 2.681663 2.725185 2.768298 3.079535 2.866827 2.761755 2.780272 2.941313 2.837185 2.821563 3.006013 2.999102 3.469108 3.207928 3.146194 3.773267 3.654188 3.167986 3.411594 5.082553 57.409949 57.407810 57.404697 57.410680 57.409780 57.395488 57.408573 57.411647 57.405530 57.402502 57.391146 57.398767 57.395484 57.391730 57.397924 57.399719 57.399514 57.406870 57.391161 57.398779 57.389834 57.388108 57.395128 80.072722 80.072314 80.072329 105.844194 1.123712183080D+03 PT23318.800S 2018-03-25T01:51:29.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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|52 H 1S|2S 1.13241 0.85929 0.96358 0.85565 1.30699 1.04800 1.06523 0.44408 0.39099 0.21964 1.15913 0.83112 0.82398 0.74498 0.97891 1.13879 1.00379 0.16428 0.44317 0.19087 1.15912 0.83112 0.82424 0.73744 1.07854 1.00702 1.03929 0.34045 0.18655 0.26591 1.15921 0.83109 0.82049 0.68557 0.96206 1.17460 0.93555 0.09196 0.43102 0.02727 1.17419 0.81382 0.70796 0.76320 0.88159 0.87592 0.91215 -0.01299 0.04556 0.13656 1.17421 0.81378 0.73564 0.40674 0.89654 0.86061 0.88596 -0.24908 0.20070 -0.07840 1.17422 0.81374 0.73665 0.41466 0.87228 0.89287 0.87725 0.01781 -0.11448 0.01721 1.17433 0.81408 0.72532 0.69457 0.79306 0.90424 0.92695 0.08391 0.20359 0.17030 1.17428 0.81375 0.74705 0.47964 0.90045 0.82151 0.91688 -0.10130 0.20111 -0.01690 1.17427 0.81370 0.74215 0.50557 0.85707 0.88771 0.89594 0.11516 -0.07935 0.08431 1.17435 0.81388 0.75447 0.34286 0.79105 0.83846 0.93852 -0.03120 0.17654 0.03612 1.17435 0.81396 0.75354 0.33368 0.83928 0.83121 0.90127 0.08492 0.02305 0.08286 1.17431 0.81392 0.75790 0.31456 0.95644 0.82707 0.81308 -0.08843 0.18515 0.04417 1.17432 0.81391 0.75770 0.31543 0.85579 0.92456 0.81496 0.09544 -0.00585 0.05749 1.17431 0.81398 0.74905 0.52893 0.93836 0.79662 0.90927 0.13983 0.23694 0.12916 1.17431 0.81385 0.75259 0.53133 0.83077 0.94568 0.86747 0.13318 0.14358 0.11108 1.17410 0.81426 0.71892 0.73556 0.93841 0.93258 0.89670 0.20445 0.22184 0.18562 1.17411 0.81428 0.71982 0.72044 0.92258 0.93778 0.90362 0.20841 0.24263 0.18891 1.17430 0.81410 0.74657 0.51939 0.92031 0.80991 0.91999 0.12418 0.23702 0.10230 1.17429 0.81411 0.74530 0.52119 0.84713 0.92015 0.88596 0.17600 0.17972 0.12370 1.17424 0.81438 0.73305 0.70954 0.95814 0.95348 0.78080 0.20395 0.21827 0.08639 1.17450 0.81415 0.79556 0.19699 0.89038 0.75168 0.86533 0.04117 0.14974 0.04454 1.17436 0.81412 0.75048 0.51794 0.91287 0.79580 0.91931 -0.02962 0.24706 0.17370 1.17435 0.81408 0.74903 0.54216 0.84277 0.89911 0.89051 0.19596 0.02169 0.21693 1.17437 0.81415 0.75242 0.51999 0.93235 0.79201 0.90028 0.10702 0.22602 0.00617 1.17437 0.81414 0.75193 0.52492 0.84203 0.90717 0.87562 0.19824 0.04929 0.08635 1.17416 0.81427 0.72633 0.71086 0.88741 0.92523 0.94195 0.18263 0.20052 0.23049 0.51163 0.30519 0.51133 0.23731 0.50513 0.24251 0.50189 0.20400 0.50297 0.20689 0.52153 0.25663 0.51085 0.22961 0.50851 0.24760 0.51318 0.26945 0.50293 0.20357 0.50554 0.20562 0.51033 0.25082 0.51231 0.26395 0.52040 0.24554 0.52113 0.24683 0.51187 0.24712 0.51354 0.25793 0.51268 0.26116 0.52049 0.25772 0.51963 0.24684 0.51960 0.25727 0.52015 0.25837 0.50490 0.23357 0.50912 0.25127 0.50957 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0.24350 0.24878 0.25756 0.26750 0.26833 0.27651 0.28140 0.28336 0.28542 0.28851 0.29502 0.30011 0.30398 0.30856 0.31044 0.31510 0.32017 0.32780 0.33430 0.33911 0.34484 0.34695 0.35395 0.35722 0.36124 0.36706 0.37304 0.37368 0.37761 0.38170 0.38333 0.38608 0.38991 0.39597 0.40262 0.40568 0.41237 0.41424 0.41939 0.42076 0.42424 0.43009 0.43348 0.44231 0.45090 0.45481 0.46117 0.46177 0.47167 0.48218 0.48339 0.48848 0.49726 0.50381 0.50906 0.51876 0.52613 0.52980 0.54468 0.55289 0.55608 0.56355 0.57687 0.58028 0.58438 0.59637 0.60186 0.60909 0.61904 0.62243 0.62479 0.63754 0.64724 0.65068 0.65930 0.66468 0.67116 0.69453 0.69806 0.71196 0.72228 0.73367 0.74051 0.76445 0.78772 0.81322 0.82203 0.82693 0.83764 0.84507 0.85134 0.86239 0.87319 0.87836 0.89411 0.90464 0.91195 0.92225 0.92990 0.93667 0.93837 0.95769 0.96898 0.97746 0.98620 1.00160 1.00720 1.01155 1.02042 1.03420 1.05977 1.06888 1.09239 1.09607 1.10100 1.11217 1.11328 1.11568 1.13687 1.14411 1.15239 1.15853 1.16500 1.17871 1.18542 1.19335 1.21514 1.23081 1.24817 1.25651 1.27272 1.29754 1.30467 1.31501 1.33079 1.34200 1.34885 1.35499 1.38321 1.40354 1.45302 1.48001 1.49270 1.50028 1.54796 1.61921 1.74327 22.32571 22.39375 22.42781 22.52287 22.53142 22.55731 22.58361 22.58598 22.59772 22.60645 22.62490 22.63342 22.64654 22.65557 22.69110 22.69574 22.70722 22.71426 22.75751 22.77516 22.79794 22.82408 22.83350 31.51385 31.51895 31.52174 41.59020 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 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1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 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0.21065 0.50589 0.24884 0.50898 0.27358 0.50707 0.19365 0.50668 0.20732 0.50713 0.25552 0.50960 0.27111 0.51517 0.25795 0.51552 0.25930 0.51060 0.23536 0.51450 0.23553 0.51111 0.25901 0.51666 0.26584 0.51636 0.25644 0.51627 0.26409 0.51651 0.26433 0.50595 0.22912 0.50646 0.25119 0.50658 0.26608 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.319898 -0.461832 -0.463989 -0.082252 -0.304404 0.312242 0.274010 -0.482547 0.071713 0.035524 0.134471 0.139271 0.217265 0.200627 -0.416463 -0.368439 -0.821498 -0.816970 -0.361080 -0.376971 -0.670879 0.277052 -0.268856 -0.306074 -0.225613 -0.228434 -0.809032 0.202465 0.248525 0.273071 0.299952 0.295947 0.217310 0.277099 0.245269 0.217438 0.299273 0.285997 0.237345 0.219293 0.226878 0.225172 0.254044 0.249964 0.229881 0.217504 0.227200 0.219645 0.219152 0.264931 0.242356 0.227344 0.00000 5.28402814e-01 -1.05964302e+00 1.33158288e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3431 -2.6933 3.3845 4.5291 -151.3450 -154.8674 -151.2408 1.0087 -18.9855 5.3526 1.1394 -2.3830 1.2436 1.0087 -18.9855 5.3526 91.8396 -186.8537 11.3979 -21.3609 -26.0071 -22.1925 44.6412 -46.4474 56.4089 -21.2712 -7285.2383 -3339.6402 -2303.2672 -545.5931 -907.6577 -494.3902 -297.4520 -810.5916 -218.4727 -1857.8050 -1586.3491 -988.2315 54.0287 -335.9757 -97.6607 0 -1129.4596398 5.731E-9 1.553E-5 0.8471165,-1.7717008,0.9245842,0.749927,-14.1152539,3.9795555 C01 [X(C23H25N3O1)] 0.5284028 -1.059643 1.3315829 @ -0.000011923 -0.000020539 0.000025509 0.000012982 -0.000055296 0.000009492 -0.000039460 -0.000004584 0.000020484 0.000055483 -0.000040171 0.000040118 0.000007843 -0.000028438 -0.000032464 0.000022078 -0.000018060 0.000029068 0.000010989 0.000008608 0.000027160 -0.000037714 0.000014335 -0.000007306 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-0.000002852 0.000003981 -0.000007524 0.000005409 0.000004081 -0.000007383 -0.000000998 -0.000007889 -0.000002170 0.000006744 -0.000010298 -0.000015817 0.000005124 0.000012508 -0.000001582 -0.000008370 -0.000001042 -0.000003234 0.000001616 -0.000005576 0.000003043 0.000000427 -0.000003859 -0.000000393 0.000006649 -0.000004567 -0.000001489 -0.000006337 0.000003255 -0.000009809 -0.000000857 -0.000000154 -0.000001302 -0.000000210 -0.000000202 -0.000003705 -0.000000606 -0.000001544 -0.000003165 0.000002262 0.000000279 -0.000000093 0.000000251 0.000004476 -0.000001587 0.000000062 0.000002933 -0.000010317 -0.000000500 0.000000528 -0.000010196 0.000000771 334.2655999999998 AuxInfo=1/0/N:17,18,27,21,23,24,25,26,15,16,19,20,8,11,12,22,9,10,5,13,14,6,7,2,3,4,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(20,21)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,27.1/rA:52O1NNNCC3C3CC3C3C3C3C3C3C3C3CCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s6;s7;s2s6;s3s7;s2s9;s3s10;s9;s10;s11;s12;s13;s14;s4;s1s4;s15;s16;s19s23;s20s24;s22;s5;s8;s8;s2;s3;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s21;s21;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000280327 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C23H25N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.2655999999998 0 1 AuxInfo=1/0/N:17,18,27,21,23,24,25,26,15,16,19,20,8,11,12,22,9,10,5,13,14,6,7,2,3,4,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(20,21)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,27.1/rA:52O1NNNCC3C3CC3C3C3C3C3C3C3C3CCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s6;s7;s2s6;s3s7;s2s9;s3s10;s9;s10;s11;s12;s13;s14;s4;s1s4;s15;s16;s19s23;s20s24;s22;s5;s8;s8;s2;s3;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s21;s21;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14698.inp" -scrdir="/scratch/" chk=000280327-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 000280327 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000217 0.000060 0.121166 0.024028 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.130966e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2451.8970305847 320 748 320 96 96 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 52 52 52 1.00e+00 60 F C23H25N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.2655999999998 AuxInfo=1/0/N:17,18,27,21,23,24,25,26,15,16,19,20,8,11,12,22,9,10,5,13,14,6,7,2,3,4,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(20,21)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,27.1/rA:52O1NNNCC3C3CC3C3C3C3C3C3C3C3CCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s6;s7;s2s6;s3s7;s2s9;s3s10;s9;s10;s11;s12;s13;s14;s4;s1s4;s15;s16;s19s23;s20s24;s22;s5;s8;s8;s2;s3;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s21;s21;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2820288 0.1350453 0.1187400 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= 22578 NPrTT= 115123 LenC2= 19682 LenP2D= 60956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 5.68D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 303 304 304 305 305 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1128.96805162666 -1128.95192846290 0.016123163760 -1129.26670041400 -0.314771951095 -1129.25496535037 0.011735063625 -1129.42717772425 -0.172212373880 -1129.45457104651 -0.027393322258 -1129.45923873646 -0.004667689947 -1129.45977668116 -0.000537944705 -1129.45981018402 -0.000033502859 -1129.45965124530 0.000158938719 -1129.45966628918 -0.000015043872 -1129.45965880822 0.000007480955 -1129.45966894578 -0.000010137555 -1129.45966930575 -0.000000359975 -1129.45966932173 -0.000000015975 -1129.45966932296 -0.000000001235 -1129.45966932300 -0.000000000042 -1129.45966932297 0.000000000030 -1129.45966932303 -0.000000000061 -1129.45966932 19 1.123711964573e+03 -7.530945451130e+03 2.825876786650e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330226 IEndB= 330226 NGot= 939524096 MDV= 939313231 LenX= 939313231 LenY= 939210390 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523252 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= 760000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.15D-14 1.00D-09 XBig12= 6.64D+02 1.18D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.15D-14 1.00D-09 XBig12= 1.64D+02 2.01D+00. 156 vectors produced by pass 2 Test12= 2.15D-14 1.00D-09 XBig12= 6.14D-01 4.63D-02. 156 vectors produced by pass 3 Test12= 2.15D-14 1.00D-09 XBig12= 3.10D-04 7.70D-04. 98 vectors produced by pass 4 Test12= 2.15D-14 1.00D-09 XBig12= 4.49D-08 1.52D-05. 8 vectors produced by pass 5 Test12= 2.15D-14 1.00D-09 XBig12= 3.87D-12 1.20D-07. 3 vectors produced by pass 6 Test12= 2.15D-14 1.00D-09 XBig12= 4.24D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 733 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.492 -17.893 211.958 44.011 -5.728 247.133 617.433 -38.410 373.544 133.454 -6.515 550.473 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12622S 2018-03-25T03:44:20.000+02:00 -18.71475 -14.03525 -14.03451 -14.02270 -9.98612 -9.93606 -9.93355 -9.93154 -9.92825 -9.92750 -9.91994 -9.91533 -9.90150 -9.90118 -9.89809 -9.89715 -9.89627 -9.89566 -9.89551 -9.89302 -9.89239 -9.89221 -9.89172 -9.89156 -9.88981 -9.88324 -9.88269 -0.92857 -0.89224 -0.89109 -0.84274 -0.75856 -0.75205 -0.74229 -0.70668 -0.68531 -0.68254 -0.67866 -0.66075 -0.65456 -0.65132 -0.64013 -0.61432 -0.61346 -0.57859 -0.55130 -0.54183 -0.52336 -0.51915 -0.51793 -0.48707 -0.48270 -0.47567 -0.46686 -0.43827 -0.43414 -0.42687 -0.41805 -0.41342 -0.40418 -0.40061 -0.39732 -0.39162 -0.38450 -0.38037 -0.37690 -0.37395 -0.36918 -0.36515 -0.35796 -0.35396 -0.35195 -0.34960 -0.34719 -0.34269 -0.33987 -0.33822 -0.33193 -0.32886 -0.32246 -0.31224 -0.30385 -0.29553 -0.29421 -0.29034 -0.28509 -0.27985 -0.27308 -0.23906 -0.23185 -0.19486 -0.19282 -0.18828 -0.18645 -0.17496 -0.16237 -0.03853 -0.03357 -0.01028 -0.00652 -0.00034 0.02241 0.03487 0.05395 0.06023 0.06666 0.07880 0.08981 0.09446 0.09756 0.10656 0.11776 0.11922 0.12205 0.12418 0.12698 0.12839 0.13138 0.13500 0.13594 0.13772 0.14295 0.14445 0.14704 0.15318 0.15583 0.15917 0.16518 0.17172 0.17499 0.18003 0.18719 0.19243 0.19543 0.19907 0.20561 0.20914 0.21338 0.21810 0.22004 0.22128 0.22609 0.22866 0.23551 0.23981 0.24173 0.24349 0.24876 0.25755 0.26750 0.26832 0.27651 0.28140 0.28335 0.28540 0.28850 0.29500 0.30008 0.30397 0.30855 0.31045 0.31505 0.32017 0.32780 0.33430 0.33910 0.34485 0.34696 0.35396 0.35721 0.36120 0.36708 0.37306 0.37364 0.37764 0.38167 0.38331 0.38609 0.38992 0.39597 0.40263 0.40567 0.41238 0.41425 0.41938 0.42075 0.42422 0.43011 0.43350 0.44229 0.45091 0.45480 0.46115 0.46178 0.47167 0.48220 0.48338 0.48849 0.49727 0.50380 0.50908 0.51876 0.52613 0.52979 0.54465 0.55288 0.55605 0.56354 0.57686 0.58027 0.58435 0.59634 0.60188 0.60909 0.61904 0.62243 0.62477 0.63752 0.64721 0.65066 0.65931 0.66469 0.67115 0.69452 0.69805 0.71195 0.72228 0.73367 0.74051 0.76446 0.78771 0.81320 0.82204 0.82693 0.83765 0.84504 0.85132 0.86243 0.87318 0.87834 0.89407 0.90463 0.91195 0.92224 0.92989 0.93666 0.93835 0.95768 0.96898 0.97746 0.98619 1.00159 1.00722 1.01152 1.02040 1.03418 1.05976 1.06888 1.09238 1.09605 1.10100 1.11217 1.11328 1.11567 1.13683 1.14408 1.15237 1.15852 1.16500 1.17868 1.18540 1.19336 1.21511 1.23080 1.24816 1.25650 1.27269 1.29753 1.30466 1.31500 1.33079 1.34197 1.34883 1.35499 1.38319 1.40352 1.45298 1.48003 1.49272 1.50031 1.54798 1.61920 1.74326 22.32570 22.39375 22.42781 22.52286 22.53141 22.55731 22.58361 22.58598 22.59771 22.60645 22.62490 22.63342 22.64654 22.65556 22.69110 22.69573 22.70721 22.71425 22.75751 22.77515 22.79793 22.82407 22.83348 31.51385 31.51895 31.52174 41.59021 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.319894 -0.461849 -0.464124 -0.082207 -0.304482 0.311826 0.273973 -0.482028 0.071442 0.035130 0.134679 0.139615 0.217131 0.201028 -0.416317 -0.368188 -0.821530 -0.816999 -0.361075 -0.377078 -0.671106 0.277007 -0.268721 -0.306117 -0.225638 -0.228400 -0.809063 0.202506 0.248482 0.272964 0.299950 0.295949 0.217318 0.277070 0.245254 0.217423 0.299294 0.286012 0.237306 0.219259 0.226904 0.225166 0.254099 0.250013 0.229924 0.217449 0.227197 0.219654 0.219125 0.264940 0.242369 0.227359 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 O N N N C C C C C C C C C C C C C C C C C C C C C C C -0.319894 -0.161899 -0.168176 -0.082207 -0.101976 0.311826 0.273973 0.039418 0.071442 0.035130 0.134679 0.139615 0.217131 0.201028 -0.198999 -0.091118 -0.059559 -0.074422 -0.134172 -0.151912 0.062929 0.277007 -0.051272 -0.078920 -0.005984 -0.009275 -0.074395 0.00000 -5.99315342e-01 -1.01094723e+00 -1.33937572e+00 3.59492112e+02 -1.78928684e+01 2.11958254e+02 4.40114664e+01 -5.72790641e+00 2.47132636e+02 -51.4757 -12.2971 -5.7297 -0.0007 -0.0004 0.0004 11.9598 19.2554 33.6122 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -51.2790 18.8746 33.5938 39.3041 50.7526 53.1713 74.5758 99.4229 106.8396 125.6128 128.8152 136.6370 139.3901 150.8770 156.7329 174.6474 187.9479 203.3500 244.1615 269.6671 282.5368 293.9023 296.4816 309.4812 334.4020 359.8904 375.2775 430.3888 433.5344 438.8997 482.5516 485.5686 487.1850 499.4148 511.5218 520.0969 544.8106 567.1896 574.5213 578.2024 580.9822 590.0230 608.5949 644.5411 653.1075 660.8873 668.6961 708.1195 730.0021 746.7037 753.1173 759.7878 768.2321 816.2746 846.4347 850.5972 852.0540 857.7160 900.4961 907.0640 925.0610 937.4561 942.6009 964.9872 976.4899 982.7264 988.9057 1002.4423 1010.3739 1012.4700 1027.5475 1030.6633 1036.3727 1041.9814 1059.5009 1104.0873 1108.3957 1116.3887 1131.6124 1142.3601 1154.4231 1168.8025 1179.8319 1206.0707 1225.7398 1234.9079 1239.5569 1242.2662 1262.0229 1289.3333 1305.3247 1313.0207 1332.3773 1337.5712 1353.9304 1357.9607 1373.9604 1395.0527 1398.6134 1401.4984 1408.5684 1411.8539 1419.4667 1427.4049 1439.6073 1458.6462 1462.9237 1465.1551 1466.7198 1467.3535 1468.2105 1481.2963 1481.7161 1482.5756 1484.6001 1486.3648 1488.6131 1502.2756 1561.0700 1573.3550 1578.5418 1581.0349 1588.6400 1629.2671 1630.9884 2953.3557 2960.3031 2965.1049 2965.8160 2971.1772 2987.5481 3030.1469 3042.0605 3045.8955 3075.1753 3084.2527 3093.3326 3112.0272 3113.2356 3120.3784 3125.1045 3125.2436 3130.1756 3133.2731 3139.1662 3150.9107 3159.8840 3163.6741 3599.8307 3600.9772 1.0507 4.4078 4.3431 3.8612 4.5047 4.1506 3.5803 1.2744 3.0859 3.0105 3.4736 4.9572 3.2624 2.6853 1.3653 4.1424 2.6669 1.6942 2.1784 2.9722 3.2972 4.2782 4.1018 2.8576 4.3341 3.1717 3.7925 2.9602 4.0470 3.0709 5.3583 4.5516 4.1604 3.4645 1.2002 1.1966 4.0034 4.0791 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