Gaussian 09 GINC-KIMIK2022 CBGUSER 000131763 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 294.2414999999998 0 1 AuxInfo=1/0/N:11,24,23,21,19,15,17,16,18,22,4,5,6,7,14,13,12,3,20,10,9,8,2,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:47ONC3CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s3;s8;s8;s2;s9;s10;s9;s10;s12;s13s16;s12;s13;s1s14;s15;s18s20;s19s21;s1;s4;s4;s5;s5;s6;s6;s7;s7;s11;s11;s11;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1100.inp" -scrdir="/scratch/" chk=000131763.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131763 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 16 14 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 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 23 24 24 24 20 24 6 7 11 4 5 8 6 25 26 7 27 28 29 30 31 32 9 10 12 14 13 15 33 34 35 16 18 17 19 20 36 21 37 17 38 39 22 40 23 41 22 23 42 43 44 45 46 47 1.3607 1.4269 1.4728 1.4727 1.4627 1.5044 1.5044 1.34 1.5328 1.0882 1.0978 1.5329 1.0977 1.0902 1.0988 1.0972 1.0972 1.0988 1.4804 1.4804 1.408 1.4075 1.408 1.4077 1.096 1.0956 1.0956 1.4732 1.4064 1.4732 1.4066 1.394 1.089 1.3942 1.0883 1.3419 1.0893 1.0894 1.395 1.0887 1.395 1.0885 1.3894 1.3895 1.0859 1.0845 1.086 1.0954 1.0952 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 6 6 7 4 4 5 3 3 3 6 6 25 3 3 3 7 7 27 2 2 2 4 4 29 2 2 2 5 5 31 3 3 9 8 8 12 8 8 13 2 2 2 33 33 34 9 9 16 10 10 17 9 9 20 10 10 21 12 12 17 13 13 16 12 12 22 13 13 23 1 1 14 15 15 23 18 18 20 19 19 21 1 1 1 45 45 46 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 7 11 11 5 8 8 6 25 26 25 26 26 7 27 28 27 28 28 4 29 30 29 30 30 5 31 32 31 32 32 9 10 10 12 14 14 13 15 15 33 34 35 34 35 35 16 18 18 17 19 19 20 36 36 21 37 37 17 38 38 16 39 39 22 40 40 23 41 41 14 22 22 23 42 42 20 43 43 21 44 44 45 46 47 46 47 47 117.0935 111.0108 110.4396 110.4543 114.0791 122.9673 122.9349 110.4514 116.8138 108.7476 103.9592 109.5997 107.0305 110.4392 108.8024 116.0196 109.5846 104.7454 107.052 111.4207 110.7035 109.4808 109.7746 108.1101 107.224 111.4224 109.5115 110.7055 108.0956 109.7552 107.2233 118.6104 118.5958 122.6901 121.1369 119.4419 119.4017 121.1286 119.4623 119.39 112.219 110.5493 110.5537 108.3547 108.3559 106.6103 123.8312 118.8892 117.2006 123.8295 118.9003 117.1901 120.8497 120.7942 118.3127 120.8566 121.0012 118.122 128.2872 114.8099 116.8798 128.2991 114.8014 116.8759 121.0769 120.4973 118.4248 121.0755 120.5626 118.361 120.0557 120.0973 119.8469 119.8392 120.0299 120.1304 119.911 116.1617 123.9273 119.9142 119.9936 120.092 111.5503 111.5423 107.1796 112.2689 106.9726 106.9745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 20 20 20 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 10 10 3 3 9 9 8 8 14 14 8 8 12 12 8 8 15 15 8 8 13 13 9 9 18 18 9 9 16 16 10 10 19 19 10 10 17 17 9 9 36 36 10 10 37 37 12 12 38 38 12 12 40 40 13 13 41 41 1 1 14 14 15 15 42 42 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 24 24 24 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 14 22 45 46 47 4 29 30 4 29 30 5 31 32 5 31 32 33 34 35 33 34 35 6 25 26 6 25 26 7 27 28 7 27 28 9 10 9 10 2 29 30 2 29 30 2 29 30 2 31 32 2 31 32 2 31 32 12 14 12 14 13 15 13 15 16 18 16 18 20 36 20 36 17 19 17 19 21 37 21 37 17 38 17 38 22 40 22 40 16 39 16 39 23 41 23 41 1 22 1 22 23 42 23 42 13 39 13 39 20 43 20 43 21 44 21 44 18 43 18 43 19 44 19 44 -179.9477 -0.0091 63.1437 -63.2932 179.9263 59.2627 -63.2023 178.7982 -177.8735 59.6615 -58.3381 -59.2757 -178.8142 63.167 177.8691 58.3306 -59.6882 -61.5924 177.3168 59.5031 61.5954 -59.4955 -177.3092 50.4345 168.9218 -69.8732 -128.0325 -9.5451 111.6598 -50.4393 69.8769 -169.3984 128.0282 -111.6556 9.0691 3.6002 179.9997 -174.7321 1.6674 -53.9485 69.0494 -174.2939 179.9807 -57.0215 59.6352 65.847 -171.1551 -54.4984 53.9684 174.3434 -69.0195 -65.8776 54.4974 171.1344 179.5725 -60.0525 56.5845 124.013 -57.6054 -52.2304 126.1511 -124.0192 57.5765 52.2247 -126.1796 -3.0442 -179.7167 178.5736 1.9011 -179.6133 -2.0473 -1.2034 176.3626 3.0543 179.7043 -178.5403 -1.8903 179.6494 1.3152 1.2171 -177.1171 32.9048 -148.9135 -150.3708 27.8109 -1.5243 178.8346 -178.4168 1.9421 -32.9359 148.9067 150.3612 -27.7962 1.4918 -178.8597 178.3635 -1.9881 -179.993 0.0683 2.3819 -177.5568 -0.0853 -179.8277 178.2957 -1.4466 0.0202 178.145 -178.1294 -0.0046 0.3997 -179.5834 -179.9518 0.065 -0.3697 179.5149 179.9742 -0.1411 -179.599 0.3827 0.3397 -179.6786 -0.3445 179.771 179.3976 -0.4869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 273 282 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 15979 LenP2D= 50262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.33D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00373 0.00629 0.00863 0.00965 0.01156 0.01334 0.01409 0.01544 0.01609 0.01650 0.01766 0.01830 0.01873 0.02029 0.02054 0.02065 0.02076 0.02077 0.02083 0.02085 0.02088 0.02154 0.02179 0.02184 0.02190 0.02203 0.02205 0.02216 0.02285 0.02383 0.02742 0.03274 0.03769 0.04155 0.04483 0.04630 0.05474 0.05714 0.06178 0.06214 0.07078 0.07530 0.07999 0.08563 0.08849 0.09098 0.09130 0.09208 0.10000 0.10129 0.10701 0.12580 0.14866 0.15558 0.15879 0.15967 0.15987 0.15995 0.15997 0.15999 0.16000 0.16000 0.16000 0.16003 0.16006 0.16044 0.16121 0.16249 0.16926 0.17810 0.19713 0.20134 0.22001 0.22313 0.22491 0.22593 0.23467 0.23548 0.24123 0.24627 0.24703 0.24832 0.24956 0.27844 0.28487 0.29345 0.30706 0.30977 0.32811 0.33186 0.33813 0.33821 0.33857 0.33914 0.33933 0.33989 0.34016 0.34084 0.34122 0.34175 0.34200 0.34223 0.34240 0.34411 0.34512 0.34740 0.34869 0.34892 0.34935 0.34959 0.34977 0.34998 0.35072 0.35242 0.35286 0.35448 0.35779 0.37056 0.39579 0.40249 0.41008 0.41314 0.41824 0.42895 0.44391 0.44704 0.45618 0.45725 0.45943 0.46665 0.46937 0.47360 0.52323 0.55095 0.62875 RFO step: Lambda=-9.01739425D-08. 1 2 3 0.00195523 0.00000176 0.00000000 0.00000091 0.00000048 0.00000048 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 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 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 2.65284 2.76802 2.79813 2.79795 2.78777 2.87775 2.87796 2.59884 2.92775 2.08292 2.09586 2.92671 2.09602 2.08291 2.12067 2.09086 2.09098 2.12054 2.83449 2.83488 2.71629 2.66772 2.70990 2.68265 2.11709 2.08824 2.08828 2.77263 2.68935 2.77640 2.69683 2.67331 2.06775 2.66606 2.07105 2.59936 2.07820 2.07756 2.66045 2.07277 2.65919 2.07312 2.67948 2.67562 2.07041 2.06702 2.07045 2.09268 2.09296 2.07852 2.05116 1.93592 1.96096 1.96094 1.95664 2.16433 2.16023 1.93960 1.95099 1.90650 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0.00028 0.00011 0.00034 0.00005 -0.00003 0.00019 0.00010 -0.00004 -0.00005 -0.00017 -0.00019 0.00004 0.00011 -0.00020 -0.00012 -0.00007 0.00011 0.00016 0.00034 0.00010 -0.00007 0.00018 0.00002 0.00001 0.00011 -0.00007 0.00002 -0.00012 0.00005 -0.00020 -0.00003 -0.00002 -0.00009 0.00005 -0.00002 0.00017 0.00013 0.00018 0.00014 -0.00005 -0.00015 -0.00023 -0.00033 -0.00002 -0.00020 0.00014 -0.00003 -0.00006 0.00004 -0.00016 -0.00005 0.00013 -0.00006 0.00021 0.00002 -0.00006 -0.00016 -0.00001 -0.00011 -0.00010 0.00010 0.00000 0.00020 2.65277 2.76800 2.79796 2.79781 2.78771 2.87777 2.87798 2.59885 2.92789 2.08294 2.09590 2.92685 2.09605 2.08292 2.12076 2.09087 2.09099 2.12063 2.83439 2.83477 2.71633 2.66773 2.70995 2.68271 2.11716 2.08825 2.08829 2.77266 2.68930 2.77644 2.69677 2.67336 2.06775 2.66606 2.07106 2.59935 2.07821 2.07757 2.66040 2.07280 2.65919 2.07314 2.67952 2.67563 2.07042 2.06704 2.07045 2.09275 2.09303 2.07848 2.05103 1.93613 1.96100 1.96099 1.95622 2.16442 2.16046 1.93936 1.95114 1.90656 1.90544 1.87784 1.88115 1.94050 1.90552 1.95118 1.87778 1.90399 1.88253 1.93936 1.94402 1.89368 1.89943 1.90943 1.87665 1.93924 1.89356 1.94487 1.90966 1.89955 1.87568 2.13776 2.13588 2.00940 2.10771 2.09310 2.08191 2.11213 2.09474 2.07562 1.97894 1.91452 1.91446 1.88372 1.88387 1.88583 2.16131 2.06168 2.06016 2.15799 2.07001 2.05511 2.11814 2.09737 2.06762 2.12265 2.06645 2.09404 2.24059 2.00520 2.03146 2.23472 2.00698 2.03459 2.13746 2.06990 2.07550 2.12322 2.07024 2.08945 2.01240 2.17625 2.09440 2.08655 2.09573 2.10081 2.07064 2.09148 2.12104 2.08609 2.09662 2.10044 1.94273 1.94433 1.83456 1.91221 1.91460 1.91397 -3.13965 0.01926 1.06048 -1.07946 3.13206 1.03834 -1.08259 3.13822 -3.03347 1.12878 -0.93359 -1.03741 -3.13742 1.08417 3.03439 0.93439 -1.12721 -1.09742 3.07863 1.00988 1.10054 -1.00660 -3.07535 0.89150 3.02513 -1.17761 -2.18291 -0.04927 2.03117 -0.89129 1.17777 -3.02390 2.18329 -2.03083 0.05069 -0.04929 3.11232 -3.11596 0.04565 -0.96071 1.18609 -3.05124 -3.12063 -0.97384 1.07202 1.12562 -3.01078 -0.96492 0.95945 3.04990 -1.18841 -1.12623 0.96421 3.00910 3.11917 -1.07356 0.97132 2.05450 -1.05390 -1.10576 2.06902 -2.04044 1.06075 1.11980 -2.06220 0.11192 -3.03858 -3.06265 0.07004 3.07375 -0.05641 -0.03514 3.11788 -0.12677 3.02843 3.05479 -0.07319 -3.06003 0.07145 0.04200 -3.10971 0.49683 -2.76698 -2.63586 0.38352 -0.05830 3.11062 3.07490 -0.03936 -0.50372 2.76925 2.62437 -0.38585 0.05575 -3.11130 -3.07304 0.04310 -3.14012 -0.01498 -0.00977 3.11538 0.00959 3.13672 -3.12173 0.00540 0.01182 3.02027 -3.00599 0.00245 0.00923 -3.12446 3.12340 -0.01029 -0.00449 3.12781 -3.12035 0.01194 -3.13155 0.00200 0.02813 -3.12151 -0.02862 3.12229 3.12748 -0.00480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000012 0.008646 0.001955 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.114272e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 23 24 24 24 20 24 6 7 11 4 5 8 6 25 26 7 27 28 29 30 31 32 9 10 12 14 13 15 33 34 35 16 18 17 19 20 36 21 37 17 38 39 22 40 23 41 22 23 42 43 44 45 46 47 1.4038 1.4648 1.4807 1.4806 1.4752 1.5228 1.523 1.3752 1.5493 1.1022 1.1091 1.5488 1.1092 1.1022 1.1222 1.1064 1.1065 1.1221 1.4999 1.5002 1.4374 1.4117 1.434 1.4196 1.1203 1.105 1.1051 1.4672 1.4231 1.4692 1.4271 1.4147 1.0942 1.4108 1.096 1.3755 1.0997 1.0994 1.4078 1.0969 1.4072 1.097 1.4179 1.4159 1.0956 1.0938 1.0956 1.1074 1.1075 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 6 6 7 4 4 5 3 3 3 6 6 25 3 3 3 7 7 27 2 2 2 4 4 29 2 2 2 5 5 31 3 3 9 8 8 12 8 8 13 2 2 2 33 33 34 9 9 16 10 10 17 9 9 20 10 10 21 12 12 17 13 13 16 12 12 22 13 13 23 1 1 14 15 15 23 18 18 20 19 19 21 1 1 1 45 45 46 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 7 11 11 5 8 8 6 25 26 25 26 26 7 27 28 27 28 28 4 29 30 29 30 30 5 31 32 31 32 32 9 10 10 12 14 14 13 15 15 33 34 35 34 35 35 16 18 18 17 19 19 20 36 36 21 37 37 17 38 38 16 39 39 22 40 40 23 41 41 14 22 22 23 42 42 20 43 43 21 44 44 45 46 47 46 47 47 117.5229 110.92 112.3547 112.3538 112.1074 124.0068 123.7721 111.1308 111.7834 109.2344 109.1726 107.596 107.7776 111.1934 109.1796 111.7816 107.5909 109.0956 107.8543 111.1176 111.3788 108.4994 108.8344 109.4077 107.5197 111.1085 108.4928 111.4273 109.4184 108.8441 107.4646 122.4856 122.3683 115.1371 120.7594 119.9251 119.2883 121.0161 120.0139 118.9299 113.3862 109.694 109.6908 107.9305 107.9391 108.0447 123.8386 118.1244 118.0351 123.6468 118.6009 117.748 121.3595 120.173 118.4644 121.6161 118.4043 119.9769 128.3799 114.8895 116.3918 128.0398 114.9948 116.5717 122.4636 118.6012 118.9172 121.6489 118.6226 119.7126 115.3046 124.6885 119.9996 119.5503 120.0805 120.364 118.6423 119.8199 121.5363 119.5266 120.1283 120.343 111.3089 111.4014 105.1125 109.5789 109.6911 109.6535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 20 20 20 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 10 10 3 3 9 9 8 8 14 14 8 8 12 12 8 8 15 15 8 8 13 13 9 9 18 18 9 9 16 16 10 10 19 19 10 10 17 17 9 9 36 36 10 10 37 37 12 12 38 38 12 12 40 40 13 13 41 41 1 1 14 14 15 15 42 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 20 20 24 24 24 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 14 22 45 46 47 4 29 30 4 29 30 5 31 32 5 31 32 33 34 35 33 34 35 6 25 26 6 25 26 7 27 28 7 27 28 9 10 9 10 2 29 30 2 29 30 2 29 30 2 31 32 2 31 32 2 31 32 12 14 12 14 13 15 13 15 16 18 16 18 20 36 20 36 17 19 17 19 21 37 21 37 17 38 17 38 22 40 22 40 16 39 16 39 23 41 23 41 1 22 1 22 23 42 23 42 13 39 13 39 20 43 20 43 21 44 21 44 18 43 18 43 19 44 19 -179.9131 1.0769 60.7868 -61.843 179.4702 59.5146 -62.0084 179.8356 -173.7975 64.6794 -53.4765 -59.4663 -179.7907 62.0964 173.8453 53.521 -64.5919 -62.8723 176.3943 57.8699 63.0413 -57.6921 -176.2165 51.0113 173.2615 -67.5504 -125.2326 -2.9824 116.2057 -51.0036 67.5553 -173.1981 125.2506 -116.1904 3.0562 -2.7619 178.3807 -178.5748 2.5678 -55.0187 67.9802 -174.8005 -178.7704 -55.7716 61.4478 64.525 -172.4761 -55.2568 54.9556 174.7305 -68.1049 -64.5546 55.2202 172.3849 178.6936 -61.5315 55.6331 117.7222 -60.3686 -63.3438 118.5653 -116.9111 60.7606 64.1536 -118.1747 6.4097 -174.0958 -175.4874 4.007 176.1154 -3.2291 -2.0036 178.6519 -7.2655 173.5098 175.038 -4.1867 -175.3227 4.0875 2.3974 -178.1924 28.461 -158.5322 -151.0338 21.9729 -3.3412 178.2192 176.1831 -2.2565 -28.8539 158.6635 150.377 -22.1056 3.1955 -178.2589 -176.0752 2.4704 -179.9256 -0.8656 -0.5702 178.4898 0.5523 179.7295 -178.8487 0.3285 0.6786 173.06 -172.2391 0.1423 0.532 -179.0212 178.9669 -0.5863 -0.265 179.2134 -178.795 0.6834 -179.4214 0.1238 1.612 -178.8428 -1.634 178.8887 179.1912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.2414999999998 AuxInfo=1/0/N:11,24,23,21,19,15,17,16,18,22,4,5,6,7,14,13,12,3,20,10,9,8,2,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:47ONC3CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s3;s8;s8;s2;s9;s10;s9;s10;s12;s13s16;s12;s13;s1s14;s15;s18s20;s19s21;s1;s4;s4;s5;s5;s6;s6;s7;s7;s11;s11;s11;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.200942 0.000000 5.286411 2.886714 0.000000 4.753256 2.483498 1.504365 0.000000 6.722747 2.483476 1.504413 2.524504 0.000000 5.957073 1.472805 2.494833 1.532844 2.911816 0.000000 7.564431 1.472674 2.494747 2.911659 1.532916 2.427603 0.000000 4.880084 4.161336 1.339997 2.500518 2.500179 3.603380 3.603024 0.000000 3.676657 4.999827 2.426314 2.868878 3.843180 4.040638 4.755432 1.480400 0.000000 6.028572 5.024575 2.426119 3.845020 2.866963 4.785122 4.072290 1.480387 2.598161 0.000000 8.355378 1.462691 4.260453 3.780563 3.780696 2.411067 2.411173 5.462940 6.224618 6.264620 0.000000 4.174467 5.875668 3.541971 3.973682 4.850867 4.852485 5.566721 2.515891 1.408008 3.195855 6.929231 0.000000 6.727246 5.901348 3.541760 4.876522 3.942585 5.617619 4.861635 2.515782 3.195668 1.408014 6.973049 3.167779 0.000000 2.386294 5.395165 3.042940 2.952120 4.505489 4.309730 5.450948 2.494240 1.407543 3.699766 6.662678 2.430955 4.492522 0.000000 6.729789 5.434867 3.042903 4.481490 2.989736 5.474533 4.387763 2.494587 3.700252 1.407659 6.727275 4.493062 2.430916 4.506544 0.000000 5.644925 6.112963 4.001888 4.707312 5.003634 5.295384 5.550297 2.994744 2.542141 3.154366 7.015781 1.473195 2.534095 3.810956 4.535735 0.000000 6.607088 6.123233 4.001621 5.053892 4.653076 5.606478 5.262018 2.994537 3.154054 2.542139 7.033951 2.533954 1.473209 4.535298 3.810965 1.341936 0.000000 3.654201 6.900807 4.724079 4.842886 6.124293 5.703907 6.785756 3.792367 2.423617 4.539742 7.892611 1.406427 4.465773 2.778784 5.769034 2.458157 3.694972 0.000000 7.948661 6.940043 4.724048 6.145020 4.817701 6.846773 5.734443 3.792526 4.539815 2.423889 7.961441 4.465913 1.406575 5.768741 2.778906 3.695046 2.458157 5.671325 0.000000 1.360653 6.507327 4.370581 4.065985 5.857886 5.265863 6.695403 3.781870 2.436504 4.902251 7.669843 2.813857 5.475394 1.393963 5.773478 4.284475 5.263275 2.410298 6.731331 0.000000 7.940916 6.558099 4.370636 5.839992 4.093239 6.733825 5.353385 3.782408 4.903010 2.436902 7.756341 5.476191 2.813999 5.773842 1.394209 5.263821 4.284604 6.731970 2.410410 6.965798 0.000000 2.382805 7.181518 5.061753 4.887157 6.550444 5.889198 7.278383 4.287267 2.807208 5.243820 8.230441 2.439208 5.465078 2.408582 6.311097 3.756857 4.923983 1.395044 6.690860 1.389376 7.384507 0.000000 8.486747 7.231379 5.061696 6.552328 4.885903 7.333268 5.953659 4.287603 5.244272 2.807548 8.317829 5.465573 2.439301 6.311198 2.408792 4.924235 3.756843 6.691241 1.395023 7.384255 1.389481 7.550976 0.000000 1.426906 8.436248 6.612408 6.034535 8.077098 7.114421 8.850526 6.139589 4.813939 7.240687 9.502668 4.991150 7.783188 3.670390 8.013515 6.404826 7.492016 4.102926 8.982882 2.378224 9.170391 2.708121 9.610508 0.000000 3.893049 3.366734 2.219046 1.088186 3.500699 2.082911 3.870885 2.734240 2.499363 4.203918 4.491652 3.463807 5.092035 2.338903 5.028963 4.410503 5.035110 4.077616 6.447473 3.205628 6.396296 3.979531 7.003276 5.087357 0.000000 4.783052 2.781667 2.128349 1.097805 2.844359 2.164196 3.362271 3.145890 3.540413 4.402642 4.106576 4.793914 5.597474 3.272772 4.753130 5.650677 5.955280 5.581775 6.790374 4.367419 6.118855 5.411157 7.013489 6.116845 1.757579 0.000000 6.878192 2.781674 2.129047 2.845165 1.097741 3.362772 2.164019 3.146196 4.427884 3.506125 4.106549 5.599226 4.736517 4.820296 3.248416 5.919760 5.591439 6.807978 5.512557 6.188496 4.323685 7.060121 5.347404 8.280845 3.880199 2.728284 0.000000 7.365281 3.375813 2.211512 3.497567 1.090208 3.874296 2.095020 2.720141 4.183209 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5.015548 2.499169 1.522840 0.000000 6.813535 2.498498 1.522953 2.526672 0.000000 6.318860 1.480708 2.533858 1.549298 2.925731 0.000000 7.775697 1.480612 2.534446 2.926743 1.548751 2.439330 0.000000 4.897456 4.230051 1.375245 2.559875 2.557193 3.662569 3.661259 0.000000 3.698989 5.171439 2.521299 3.033172 3.946067 4.222630 4.897540 1.499948 0.000000 5.920095 5.165587 2.520070 3.946931 3.025497 4.894765 4.214309 1.500156 2.532189 0.000000 8.747426 1.475224 4.345644 3.825012 3.824385 2.455685 2.455593 5.576508 6.457207 6.450500 0.000000 4.251686 5.968750 3.612132 4.058360 4.946795 4.932080 5.661832 2.553682 1.437400 3.180439 7.086360 0.000000 6.711927 5.952863 3.606169 4.944844 4.040166 5.653221 4.911043 2.554187 3.189343 1.434019 7.068296 3.191847 0.000000 2.381103 5.682910 3.177954 3.244940 4.635009 4.638225 5.664820 2.520992 1.411695 3.606122 7.012158 2.458527 4.466425 0.000000 6.508767 5.684018 3.185476 4.643267 3.244488 5.670014 4.636730 2.529078 3.610938 1.419597 7.012228 4.462200 2.457882 4.350963 0.000000 5.716503 6.161277 4.057846 4.749893 5.096477 5.316980 5.619101 3.025615 2.562738 3.164472 7.132102 1.467215 2.557585 3.829624 4.543189 0.000000 6.658317 6.150590 4.053946 5.096950 4.737198 5.614054 5.302021 3.025888 3.173219 2.559236 7.119499 2.559461 1.469206 4.546943 3.831489 1.375520 0.000000 3.751433 7.004820 4.796724 4.930982 6.223536 5.796067 6.893567 3.837029 2.453572 4.528823 8.064917 1.423142 4.511042 2.800310 5.724274 2.478079 3.748547 0.000000 7.916651 6.985797 4.795291 6.224648 4.913688 6.884332 5.770991 3.844099 4.543763 2.460152 8.040763 4.513633 1.427099 5.737364 2.805393 3.746384 2.479426 5.742832 0.000000 1.403824 6.796517 4.504753 4.331403 5.997353 5.589648 6.918024 3.830204 2.464282 4.833376 8.033456 2.851760 5.474342 1.414653 5.631101 4.315720 5.297052 2.430281 6.726449 0.000000 7.724555 6.782229 4.503802 5.997376 4.317143 6.911670 5.571534 3.835013 4.840491 2.470930 8.016444 5.471676 2.853841 5.635380 1.410818 5.294095 4.319572 6.716472 2.438995 6.834748 0.000000 2.499375 7.391767 5.182979 5.071752 6.689153 6.107833 7.461598 4.356132 2.858406 5.223185 8.514002 2.481582 5.505286 2.453076 6.234236 3.792870 4.981462 1.407847 6.742439 1.417920 7.326137 0.000000 8.368444 7.360540 5.169151 6.677138 5.042036 7.440268 6.071507 4.350650 5.224844 2.853415 8.478458 5.496545 2.474717 6.234695 2.442425 4.971088 3.788558 6.729921 1.407185 7.323571 1.415876 7.556395 0.000000 1.464773 8.769681 6.762294 6.308890 8.221892 7.496995 9.112737 6.232000 4.914976 7.216371 9.933313 5.160672 7.866744 3.722476 7.861448 6.581633 7.651671 4.296847 9.052865 2.452900 9.023178 2.890818 9.577917 0.000000 4.152712 3.441519 2.186267 1.102234 3.490285 2.176443 3.915060 2.704137 2.582134 4.200875 4.622790 3.474490 5.086261 2.588342 5.062614 4.389152 5.019370 4.100927 6.458125 3.440467 6.440370 4.115155 7.039984 5.357650 0.000000 5.061099 2.759776 2.159142 1.109081 2.831482 2.160852 3.349887 3.242258 3.725571 4.545424 4.083169 4.916869 5.714296 3.591417 4.961014 5.730550 6.039280 5.705610 6.920837 4.661176 6.324449 5.626252 7.189798 6.384010 1.786471 0.000000 6.943514 2.759277 2.158599 2.830779 1.109166 3.349018 2.160369 3.239395 4.543869 3.718590 4.082878 5.716133 4.899946 4.953233 3.588832 6.038413 5.719181 6.918993 5.689785 6.325231 4.644663 7.201798 5.596555 8.384009 3.852955 2.685407 0.000000 7.333872 3.440278 2.186340 3.490189 1.102229 3.913456 2.174963 2.699712 4.196666 2.571086 4.621354 5.080635 3.450164 5.051564 2.584337 5.012146 4.371636 6.448436 4.076846 6.434139 3.421817 7.043513 4.079646 8.744183 4.340429 3.853917 1.787407 0.000000 6.519055 2.159469 2.840573 2.186837 3.352182 1.122209 2.738077 3.673128 4.106745 4.825983 2.782217 4.496171 5.313549 4.760440 5.815261 4.667782 5.019816 5.349840 6.564544 5.610390 6.987624 5.868560 7.307615 7.612412 2.477327 3.085537 4.047391 4.149752 0.000000 6.428756 2.111009 3.484249 2.182601 3.923199 1.106438 3.389346 4.578592 4.920984 5.900205 2.642765 5.604784 6.682930 5.100859 6.658862 6.119492 6.565728 6.268023 7.949645 5.871134 7.940020 6.410602 8.511487 7.498538 2.515539 2.453926 4.161470 4.958017 1.797531 0.000000 8.760190 2.110885 3.484735 3.923849 2.182302 3.389364 1.106496 4.576604 5.901818 4.911171 2.642915 6.689438 5.580142 6.652762 5.095849 6.568810 6.102112 7.956773 6.236545 7.945133 5.846806 8.531096 6.367404 10.124860 4.959230 4.161785 2.453341 2.514625 3.740593 4.207491 0.000000 8.003138 2.159940 2.842484 3.354967 2.186435 2.739468 1.122140 3.673133 4.830471 4.098764 2.782100 5.323270 4.474561 5.811074 4.760056 5.026528 4.651629 6.575924 5.322328 6.994129 5.593918 7.329590 5.832266 9.279779 4.153747 4.049641 3.085116 2.474853 2.558736 3.741604 1.796889 0.000000 9.060605 2.177935 4.667395 4.254326 4.254382 2.795389 2.796635 5.737188 6.550245 6.543831 1.120314 6.960412 6.942662 7.261848 7.263172 6.821490 6.808207 7.923753 7.898990 8.220159 8.205193 8.518999 8.484739 10.189421 4.916013 4.750718 4.751121 4.915341 2.655600 3.064191 3.066697 2.656940 0.000000 9.599900 2.120416 4.933613 4.612866 4.092833 3.407875 2.691899 6.188579 7.223780 6.896047 1.105050 7.916500 7.528276 7.800594 7.283822 7.895193 7.724996 8.976937 8.359214 8.905117 8.170522 9.445433 8.661858 10.839045 5.518358 4.741636 4.204120 4.761347 3.793981 3.646079 2.400473 3.132417 1.799585 0.000000 8.781174 2.120390 4.933941 4.093929 4.612055 2.693322 3.407684 6.190019 6.905345 7.219001 1.105068 7.551449 7.902239 7.287189 7.802020 7.742027 7.886722 8.390374 8.957190 8.193329 8.890158 8.704407 9.413138 9.890221 4.763625 4.204164 4.740503 5.516905 3.135301 2.401889 3.645254 3.794812 1.799699 1.788530 0.000000 2.554761 5.487812 3.071368 3.073754 4.380064 4.594189 5.523304 2.733673 2.177827 3.812084 6.880938 3.455285 4.928446 1.094207 4.245174 4.731296 5.265466 3.894262 6.120739 2.161955 5.577511 3.433868 6.400705 4.016415 2.646974 3.082832 4.454975 4.872078 4.965780 5.009515 6.426862 5.876297 7.293860 7.586801 7.118301 0.000000 6.219010 5.481303 3.058108 4.364634 3.070791 5.511195 4.591891 2.713265 3.782440 2.167148 6.875991 4.895531 3.444467 4.208359 1.095952 5.239648 4.717696 6.075982 3.901319 5.537463 2.176380 6.366014 3.437232 7.627241 4.853126 4.440921 3.080805 2.651553 5.862489 6.414057 5.011502 4.963644 7.289497 7.116127 7.579720 3.830586 0.000000 6.252597 6.796782 4.982543 5.498311 6.009965 5.880545 6.346413 4.061121 3.477500 4.244812 7.617525 2.172631 3.498503 4.621458 5.621733 1.099736 2.108623 2.646407 4.529250 4.858517 6.302142 4.049846 5.842838 6.932605 5.042447 6.525112 6.987990 5.961036 5.085124 6.593495 7.300882 5.643185 7.175398 8.430317 8.180855 5.598303 6.337169 0.000000 7.684376 6.777676 4.975096 6.005012 5.481156 6.333575 5.858030 4.060012 4.252520 3.475274 7.594762 3.500526 2.175370 5.624986 4.624391 2.110363 1.099397 4.534016 2.646994 6.305385 4.864533 5.853735 4.049265 8.610686 5.963355 6.983647 6.509452 5.021723 5.628147 7.289528 6.568164 5.060296 7.151337 8.153155 8.411738 6.361839 5.589511 2.356141 0.000000 4.652332 7.741634 5.687088 5.831223 7.054445 6.528714 7.605973 4.719175 3.445233 5.264020 8.692786 2.173240 4.976182 3.897169 6.514583 2.659011 3.964756 1.096864 6.103345 3.422409 7.388127 2.162994 7.214312 4.954685 5.007120 6.674075 7.828830 7.221024 5.937351 6.985066 8.663532 7.158085 8.427812 9.623880 9.026901 4.991112 6.978284 2.377493 4.525041 0.000000 8.649044 7.716658 5.682438 7.051854 5.810723 7.591340 6.498134 4.723808 5.277976 3.449794 8.661111 4.978010 2.177174 6.527659 3.902421 3.961241 2.658586 6.104788 1.097048 7.398642 3.433448 7.227141 2.171176 9.695494 7.227668 7.827373 6.655510 4.981010 7.140719 8.650852 6.947777 5.903140 8.394595 8.987669 9.596961 7.021160 4.998344 4.517596 2.376225 6.278499 0.000000 8.330333 7.376973 5.232791 6.683877 4.886067 7.626751 6.171433 4.704616 5.723800 3.459026 8.611512 6.462820 3.949347 6.362961 2.177213 6.369169 5.414618 7.669587 3.435153 7.569574 1.095616 8.173281 2.184806 9.642965 7.192051 6.862046 4.997350 3.999681 7.814793 8.626276 6.306465 6.326196 8.893229 8.663734 9.475824 6.157806 2.507558 7.386426 5.940079 8.381068 4.342980 0.000000 2.797791 8.340553 6.247074 6.029553 7.760170 7.000657 8.488502 5.449383 3.952038 6.292114 9.405960 3.463511 6.502843 3.453927 7.288586 4.647299 5.888788 2.170257 7.696228 2.197579 8.343988 1.093821 8.534019 2.596268 5.017032 6.542924 8.256357 8.134247 6.735863 7.197650 9.568432 8.340274 9.384969 10.372694 9.524560 4.347346 7.414344 4.714532 6.681047 2.482205 8.111468 9.178588 0.000000 9.375254 8.304213 6.232241 7.747015 5.995133 8.465387 6.958882 5.445639 6.298192 3.948975 9.364393 6.501446 3.463846 7.292673 3.438599 5.887777 4.652724 7.692184 2.174473 8.346298 2.184598 8.540568 1.095637 10.555627 8.131821 8.241132 6.505599 4.976898 8.318616 9.546817 7.145650 6.696254 9.346415 9.473300 10.334505 7.450260 4.347525 6.680426 4.725824 8.108429 2.500911 2.523195 9.486936 0.000000 2.133263 9.464425 7.246800 6.984312 8.713701 8.206214 9.672272 6.526838 5.144549 7.331517 10.660321 5.201354 7.844569 4.088990 7.972506 6.545711 7.599703 4.218809 8.938293 2.773148 9.022263 2.876608 9.477436 1.107398 6.045551 7.146802 8.939886 9.120816 8.234900 8.309817 10.689147 9.763408 10.858064 11.559851 10.696971 4.515216 7.838300 6.845981 8.509230 4.742992 9.510009 9.648120 2.397069 10.399307 0.000000 2.134522 8.717550 6.958876 6.342840 8.447609 7.355608 9.173946 6.510602 5.154008 7.603391 9.767041 5.228657 8.171630 4.096292 8.394300 6.597932 7.781732 4.231618 9.429559 2.782102 9.598423 2.878454 10.078461 1.107549 5.308122 6.502414 8.681067 9.036389 7.383455 7.254831 10.221126 9.276672 9.951863 10.733295 9.652824 4.515041 8.214803 6.807219 8.688552 4.757845 10.014772 10.292741 2.383243 11.082248 1.809697 0.000000 2.048277 9.274048 7.365183 6.838051 8.764179 8.052520 9.687857 6.942803 5.732595 7.940045 10.444094 6.138209 8.705112 4.429106 8.452045 7.581963 8.599364 5.362002 9.868325 3.329034 9.621498 3.963291 10.287349 1.099906 5.949693 6.744315 8.798712 9.328998 8.290459 7.973544 10.658853 9.958825 10.792672 11.316531 10.334216 4.481673 8.096263 7.985361 9.589424 6.050791 10.568487 10.151974 3.690204 11.257685 1.804703 1.804410 0.000000 0.2558228 0.1939383 0.1351647 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= 277 277 277 277 277 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 15870 LenP2D= 49721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.74D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 276 276 277 277 277 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -980.364348637137 -980.500728082727 -0.136379445591 -980.705218466462 -0.204490383735 -980.709870534414 -0.004652067952 -980.721944263106 -0.012073728692 -980.722526790681 -0.000582527575 -980.722578016945 -0.000051226264 -980.722592522923 -0.000014505978 -980.722375812211 0.000216710712 -980.722376315541 -0.000000503331 -980.722376397091 -0.000000081550 -980.722376973187 -0.000000576096 -980.722377006899 -0.000000033712 -980.722377009233 -0.000000002333 -980.722377009593 -0.000000000360 -980.722377009661 -0.000000000068 -980.722377009709 -0.000000000048 -980.722377010 17 9.771286503940e+02 -6.283378520719e+03 2.324310273598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.04375385e-01 -6.21138798e-03 -5.62996464e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000851799 -0.018568217 0.030955042 -0.001750949 -0.005338166 0.002624568 -0.004214153 -0.018396804 0.007060840 -0.007404585 -0.013097086 -0.006444465 -0.004149216 -0.010789782 -0.003536381 -0.004639618 -0.006309724 0.013397422 0.002226082 -0.007910895 0.011836631 0.002620332 0.010619592 -0.009496236 -0.001588301 0.011826265 0.015956044 0.017998530 0.002702317 0.006646257 -0.002074916 -0.007847793 0.007543138 -0.005451520 0.008448098 -0.019720841 0.001861242 0.003743868 -0.016581057 -0.004849174 0.001195708 0.010202827 0.002344555 0.001027526 0.006550931 0.021511978 -0.011631863 0.001516552 -0.022250503 0.005420873 0.007655651 0.002728606 -0.002105824 -0.000705470 -0.006959986 0.006715118 -0.002230745 -0.000735296 0.005468892 -0.009601747 -0.004135994 -0.003462511 0.012906646 0.003561221 0.015034063 -0.025622637 -0.006676438 0.012653112 -0.006568679 0.017798862 -0.004672279 0.008258583 0.006354730 0.010437030 0.000989334 -0.000496783 -0.005905946 0.005309276 -0.002695707 -0.005450876 0.005543833 0.002271427 0.010589246 0.001197747 0.001971917 0.006827446 -0.012841392 0.000949902 -0.006973517 -0.000392287 -0.005321260 -0.004449557 0.000476649 -0.000000507 0.007472544 -0.012465798 -0.000945317 0.002934407 -0.014990722 -0.006448323 -0.000004898 0.001593081 0.005017749 -0.004327765 0.000067571 -0.001656123 -0.001508417 0.002314158 0.003352494 -0.005108806 0.001133229 0.004054710 0.002048857 -0.005868976 -0.003451821 0.004779343 -0.004249821 -0.001099950 0.002719245 -0.004706434 0.001335927 0.001967560 -0.005804401 -0.003476598 0.000328651 0.005775093 0.006270241 -0.001237752 0.002464845 -0.004196830 0.005336114 0.000255273 0.001960343 0.007361687 -0.005023844 0.002033125 0.000758276 -0.009017086 -0.000702303 -0.003317358 0.005637796 0.030955042 0.008278989 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -980.748465057845 -980.748487517923 -0.000022460077 -980.748487060633 0.000000457289 -980.748487657137 -0.000000596503 -980.748487699519 -0.000000042382 -980.748487704707 -0.000000005188 -980.748487705695 -0.000000000988 -980.748487705745 -0.000000000050 -980.748487705766 -0.000000000021 -980.748487706 9 9.756494911963e+02 -6.218977211526e+03 2.293034567050e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.792666 -13.979711 -9.963051 -9.951585 -9.915023 -9.911556 -9.910838 -9.909958 -9.909845 -9.909258 -9.906713 -9.905686 -9.903654 -9.903581 -9.902147 -9.901842 -9.901191 -9.900900 -9.900384 -9.900024 -9.898501 -9.897323 -9.885077 -9.885004 -0.967832 -0.833630 -0.791288 -0.772520 -0.737061 -0.721509 -0.692317 -0.687841 -0.677372 -0.669151 -0.659015 -0.630859 -0.623398 -0.592971 -0.566768 -0.555087 -0.551289 -0.538021 -0.530167 -0.504950 -0.494471 -0.478293 -0.456455 -0.443925 -0.437520 -0.430392 -0.413101 -0.411420 -0.407781 -0.403710 -0.398503 -0.392367 -0.380716 -0.378335 -0.377984 -0.374529 -0.367159 -0.363913 -0.356452 -0.350101 -0.340016 -0.335600 -0.329141 -0.319962 -0.317777 -0.312016 -0.308412 -0.299853 -0.293702 -0.292997 -0.287315 -0.281405 -0.276446 -0.262430 -0.252425 -0.237433 -0.214404 -0.212750 -0.195143 -0.172502 -0.154789 -0.066300 -0.047093 -0.028084 -0.024299 0.003840 0.031224 0.044143 0.087601 0.088919 0.097020 0.097414 0.102147 0.106184 0.113214 0.114980 0.119471 0.125144 0.127303 0.130387 0.139672 0.141585 0.149149 0.152810 0.155960 0.158005 0.159749 0.166880 0.167441 0.167765 0.177780 0.181211 0.184998 0.189751 0.194074 0.197264 0.201070 0.203357 0.210997 0.216280 0.221575 0.224178 0.226365 0.232050 0.236303 0.245867 0.247202 0.251671 0.253992 0.259559 0.261370 0.268729 0.273685 0.285665 0.287355 0.291659 0.301112 0.302659 0.304594 0.313123 0.319297 0.327632 0.336195 0.340592 0.342758 0.347572 0.348716 0.351232 0.359411 0.363322 0.366060 0.367056 0.369346 0.375913 0.377183 0.380121 0.388035 0.394850 0.398249 0.402954 0.409765 0.413242 0.419736 0.424290 0.431610 0.434938 0.437656 0.441668 0.445314 0.456547 0.457239 0.460056 0.461707 0.472348 0.511972 0.517737 0.523454 0.527609 0.542528 0.550474 0.554990 0.557384 0.563962 0.571129 0.583249 0.591781 0.594507 0.604974 0.615469 0.620564 0.623271 0.632400 0.640507 0.661009 0.682046 0.683565 0.695114 0.703858 0.722265 0.731606 0.759949 0.765693 0.773556 0.781544 0.794544 0.812834 0.839682 0.853926 0.859425 0.861710 0.871557 0.877216 0.903102 0.926484 0.932369 0.943035 0.952880 0.959246 0.974079 0.981917 1.001677 1.005438 1.012588 1.024278 1.027781 1.038783 1.043140 1.045407 1.060606 1.066530 1.071167 1.092334 1.104405 1.108083 1.136945 1.149036 1.156422 1.161521 1.173039 1.186276 1.199199 1.221334 1.233426 1.241444 1.249433 1.264482 1.298498 1.306664 1.323208 1.338270 1.348556 1.359725 1.441631 1.468562 1.505833 1.523626 1.541254 1.788349 22.296848 22.439998 22.500054 22.512374 22.533662 22.567248 22.581743 22.587431 22.598581 22.609556 22.620048 22.626784 22.664411 22.687316 22.696685 22.720109 22.724765 22.740005 22.761625 22.777209 22.803065 22.813857 31.540899 41.559192 29.116476 22.049516 15.956453 15.958294 15.953373 15.953977 15.953395 15.958164 15.958281 15.953787 15.954284 15.954219 15.955322 15.957566 15.954322 15.953847 15.955345 15.955694 15.954728 15.954757 15.954093 15.952640 15.955507 15.955801 2.540337 1.702962 1.483288 1.513188 1.516297 1.564695 1.537940 1.634580 1.508290 1.561170 1.617237 1.613115 1.626031 1.540550 1.526147 1.485844 1.449087 1.484745 1.543303 1.467654 1.300440 1.363312 1.396616 1.157229 1.317381 1.210927 1.157706 1.345209 1.319078 1.130123 1.281499 1.146589 1.230254 1.194325 1.287888 1.272463 1.318242 1.136523 1.251695 1.345890 1.136380 1.164204 1.162755 1.294423 1.270317 1.269003 1.408651 1.333423 1.277418 1.402677 1.332952 1.867813 1.604118 1.458258 1.289902 1.195602 1.350950 1.286250 1.371407 1.448248 1.640309 1.477971 1.419374 1.441344 1.477586 1.631623 1.615859 1.891770 1.144470 1.178254 1.227470 1.421907 1.404392 1.341186 1.449960 1.391557 1.330902 1.217687 1.238827 1.107746 1.181250 1.207027 1.168117 1.239897 1.473519 1.046229 1.183912 1.362993 1.315552 1.326575 1.227410 1.397249 1.271745 1.409526 1.503681 1.403089 1.183360 1.469050 1.646599 1.416410 1.284904 1.374121 1.213370 1.223724 1.213149 1.176475 1.503672 1.405555 1.396404 1.226961 1.420619 1.512754 1.381547 1.450190 1.299710 1.376557 1.611164 1.996166 1.516837 1.546377 1.653297 1.721473 1.841311 1.748305 1.577786 1.368343 1.593047 2.112926 1.754770 1.690924 1.946739 1.595074 1.754648 1.896664 1.814978 1.917608 1.766437 1.670484 1.989933 1.868275 1.817509 2.012969 1.833280 1.748629 2.120889 2.222477 2.110769 1.942705 2.099534 2.121524 1.980493 2.248143 1.690075 1.983502 2.048227 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9.756494911963D+02 PT4912.500S 2017-07-16T02:59:52.000+02:00 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 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.238508 -0.042431 0.307925 -0.539138 -0.535667 -0.422767 -0.421251 0.001521 0.236701 0.195039 -0.640666 0.334586 0.330079 -0.548970 -0.396776 -0.423548 -0.429108 -0.464830 -0.444031 0.346786 -0.262980 -0.428584 -0.258449 -0.563132 0.254652 0.224622 0.221644 0.248507 0.195020 0.222061 0.222169 0.195559 0.189758 0.227740 0.227648 0.287773 0.262167 0.212905 0.212639 0.242250 0.245585 0.234500 0.251555 0.232156 0.224118 0.222516 0.250657 0.00000 -9.91156 -9.91084 -9.90996 -9.90985 -9.90926 -9.90671 -9.90569 -9.90365 -9.90358 -9.90215 -9.90184 -9.90119 -9.90090 -9.90038 -9.90002 -9.89850 -9.89732 -9.88508 -9.88500 -0.96783 -0.83363 -0.79129 -0.77252 -0.73706 -0.72151 -0.69232 -0.68784 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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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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 1.13233 0.85936 0.94571 0.90161 0.97190 1.28166 1.17464 0.15111 0.46041 0.38696 1.15941 0.83090 0.83355 0.73921 0.89881 0.93986 1.17097 0.03899 0.08216 0.36115 1.17446 0.81383 0.75005 0.43834 0.88297 0.90841 0.75278 -0.12189 -0.13458 0.20327 1.17423 0.81409 0.72058 0.68328 0.91224 0.87681 0.89730 0.18051 0.12001 0.14865 1.17423 0.81409 0.72055 0.68349 0.87471 0.91939 0.89225 0.14379 0.16158 0.14865 1.17436 0.81417 0.73069 0.64226 0.80764 0.91697 0.89685 0.05131 0.18551 0.17938 1.17436 0.81417 0.73079 0.64155 0.88527 0.82521 0.91123 0.15334 0.07512 0.18786 1.17431 0.81380 0.73724 0.54624 0.88020 0.90884 0.81731 -0.04023 -0.04717 0.27071 1.17438 0.81369 0.75141 0.48511 0.90977 0.79996 0.87668 -0.12500 0.18280 -0.10095 1.17437 0.81371 0.75052 0.49280 0.81234 0.87066 0.90584 0.11633 -0.02956 -0.09521 1.17430 0.81431 0.73513 0.68148 0.92271 0.86532 0.88648 0.20996 0.15211 0.18046 1.17433 0.81385 0.75113 0.46173 0.91224 0.81754 0.88089 -0.09717 0.12819 -0.22798 1.17437 0.81382 0.75463 0.46296 0.84174 0.86196 0.89450 0.07084 -0.06565 -0.19565 1.17431 0.81393 0.74553 0.57644 0.90004 0.82122 0.91747 0.09281 0.25606 0.24498 1.17439 0.81395 0.75214 0.55186 0.82564 0.87111 0.91654 0.16622 0.15261 0.16989 1.17439 0.81396 0.74998 0.56986 0.90483 0.78793 0.91240 0.16544 0.23605 0.12524 1.17438 0.81397 0.74859 0.57282 0.90467 0.80309 0.90076 0.16547 0.27251 0.08865 1.17439 0.81395 0.74972 0.58385 0.91524 0.78682 0.90559 0.06155 0.24491 0.19902 1.17439 0.81399 0.75143 0.56812 0.82821 0.85694 0.92409 0.18060 0.17044 0.16999 1.17447 0.81396 0.77480 0.32748 0.87238 0.81470 0.84162 -0.09782 0.16044 -0.00497 1.17441 0.81414 0.75384 0.52912 0.83231 0.85295 0.92090 0.17651 0.07604 0.12345 1.17430 0.81409 0.74274 0.55507 0.93931 0.82110 0.88147 0.14412 0.24678 0.07109 1.17440 0.81414 0.75280 0.53991 0.83836 0.86661 0.90333 0.20198 0.17011 -0.01156 1.17435 0.81431 0.74833 0.68679 0.70084 0.96432 0.96991 0.06702 0.19354 0.21702 0.51312 0.24945 0.50955 0.27793 0.50964 0.27895 0.51307 0.24820 0.50981 0.30109 0.51700 0.26855 0.51700 0.26835 0.50979 0.30046 0.50869 0.30455 0.51345 0.26303 0.51346 0.26307 0.51178 0.21512 0.51611 0.23549 0.51662 0.27395 0.51624 0.27512 0.51649 0.24687 0.51669 0.24423 0.51618 0.25575 0.51568 0.24269 0.51633 0.25656 0.51162 0.26638 0.51187 0.26837 0.51301 0.24168 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 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.265696 -0.055014 0.332364 -0.527703 -0.532726 -0.399139 -0.398885 -0.061257 0.232143 0.188213 -0.622272 0.385249 0.386472 -0.542779 -0.394352 -0.440100 -0.444911 -0.435035 -0.438187 0.322941 -0.253678 -0.390066 -0.250090 -0.536422 0.237422 0.212519 0.211413 0.238731 0.189098 0.214449 0.214644 0.189749 0.186758 0.223518 0.223471 0.273102 0.248399 0.209428 0.208640 0.236639 0.239073 0.228072 0.241630 0.227110 0.221998 0.219759 0.245310 0.00000 6.51853963e-01 -1.00009919e-02 -5.00601526e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6568 -0.0254 -1.2724 2.0892 -115.4031 -140.6953 -136.3873 -2.1403 -2.3819 -0.2769 15.4255 -9.8668 -5.5587 -2.1403 -2.3819 -0.2769 153.3956 29.2862 3.9836 -26.9886 29.0697 13.4507 -7.1933 29.3747 -22.9413 -12.6721 -4777.0615 -4408.7859 -1259.6929 -143.0008 18.4079 -276.4681 -9.0297 -116.8155 -116.2645 -1614.7814 -1153.1563 -946.3676 -10.6222 4.9265 -78.9468 0 -980.7484877 5.419E-9 2.483E-5 11.4684891,-7.3357024,-4.1327867,-1.5912371,-1.770904,-0.2058381 C01 [X(C22H23N1O1)] 0.651854 -0.010001 -0.5006015 @ -0.000004163 -0.000018499 -0.000007654 0.000018746 0.000038513 0.000000846 0.000040325 0.000058195 0.000069728 -0.000012568 -0.000006082 -0.000030548 -0.000002936 -0.000004591 -0.000017572 -0.000042695 -0.000029331 0.000005971 0.000002876 -0.000050839 -0.000000752 -0.000033962 -0.000037928 -0.000034518 -0.000065529 0.000005906 0.000012451 0.000077736 -0.000057683 -0.000033001 -0.000004685 -0.000019602 0.000016337 0.000066856 0.000014033 -0.000011704 -0.000049322 0.000055790 0.000025489 0.000002244 0.000003710 0.000011666 -0.000041382 0.000039460 0.000028392 -0.000040351 0.000009274 -0.000013929 0.000037424 -0.000022810 -0.000020340 -0.000023764 -0.000024281 0.000051171 0.000011328 -0.000015445 0.000026814 0.000033902 0.000004684 0.000010822 0.000021305 0.000000472 0.000000205 -0.000008455 0.000023393 -0.000075836 -0.000012845 -0.000002086 0.000002138 -0.000021030 -0.000032296 0.000070557 0.000012450 0.000002403 0.000004105 -0.000006624 -0.000013461 0.000011347 0.000007289 -0.000017502 0.000006772 -0.000008799 -0.000001599 0.000004017 -0.000000844 0.000016237 -0.000027532 0.000001446 0.000000503 0.000004134 -0.000001002 -0.000001556 0.000005807 0.000001301 0.000018841 -0.000022104 -0.000001919 0.000012291 -0.000023433 -0.000002761 0.000013242 -0.000002384 0.000008086 0.000007884 -0.000006224 -0.000002222 0.000000747 0.000000439 0.000016412 -0.000004508 0.000001409 0.000004113 0.000001207 0.000002591 -0.000008252 0.000007845 0.000007217 -0.000005552 0.000009745 -0.000007489 0.000009725 0.000000613 -0.000004905 -0.000001002 -0.000013019 0.000008875 0.000011734 -0.000005599 0.000028466 0.000007018 0.000004036 0.000003854 0.000011719 0.000015170 -0.000034270 0.000009661 0.000013253 -0.000036699 -0.000011032 0.000001270 -0.000010723 294.2414999999998 AuxInfo=1/0/N:11,24,23,21,19,15,17,16,18,22,4,5,6,7,14,13,12,3,20,10,9,8,2,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:47ONC3CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s3;s8;s8;s2;s9;s10;s9;s10;s12;s13s16;s12;s13;s1s14;s15;s18s20;s19s21;s1;s4;s4;s5;s5;s6;s6;s7;s7;s11;s11;s11;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000131763 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C22H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2414999999998 0 1 AuxInfo=1/0/N:11,24,23,21,19,15,17,16,18,22,4,5,6,7,14,13,12,3,20,10,9,8,2,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:47ONC3CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s3;s8;s8;s2;s9;s10;s9;s10;s12;s13s16;s12;s13;s1s14;s15;s18s20;s19s21;s1;s4;s4;s5;s5;s6;s6;s7;s7;s11;s11;s11;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20217.inp" -scrdir="/scratch/" chk=000131763-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 000131763 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 16 14 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 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000236 0.000057 0.084770 0.024798 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.466257e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1969.5446738900 286 668 286 85 85 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 AuxInfo=1/0/N:11,24,23,21,19,15,17,16,18,22,4,5,6,7,14,13,12,3,20,10,9,8,2,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:47ONC3CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s3;s8;s8;s2;s9;s10;s9;s10;s12;s13s16;s12;s13;s1s14;s15;s18s20;s19s21;s1;s4;s4;s5;s5;s6;s6;s7;s7;s11;s11;s11;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.505553 0.000000 5.384362 2.932919 0.000000 5.015549 2.499169 1.522839 0.000000 6.813535 2.498498 1.522953 2.526671 0.000000 6.318860 1.480708 2.533858 1.549298 2.925731 0.000000 7.775698 1.480612 2.534447 2.926743 1.548751 2.439330 0.000000 4.897456 4.230051 1.375245 2.559875 2.557193 3.662569 3.661259 0.000000 3.698988 5.171438 2.521298 3.033171 3.946066 4.222630 4.897540 1.499948 0.000000 5.920095 5.165587 2.520070 3.946931 3.025497 4.894765 4.214309 1.500157 2.532189 0.000000 8.747427 1.475225 4.345644 3.825011 3.824386 2.455686 2.455593 5.576508 6.457206 6.450500 0.000000 4.251686 5.968750 3.612132 4.058360 4.946795 4.932080 5.661832 2.553682 1.437400 3.180438 7.086360 0.000000 6.711926 5.952862 3.606169 4.944844 4.040166 5.653221 4.911043 2.554187 3.189343 1.434019 7.068296 3.191846 0.000000 2.381103 5.682910 3.177953 3.244940 4.635008 4.638224 5.664820 2.520992 1.411694 3.606121 7.012158 2.458527 4.466425 0.000000 6.508766 5.684018 3.185476 4.643266 3.244488 5.670014 4.636730 2.529078 3.610937 1.419597 7.012228 4.462199 2.457883 4.350963 0.000000 5.716502 6.161277 4.057847 4.749893 5.096478 5.316981 5.619102 3.025615 2.562739 3.164472 7.132103 1.467215 2.557585 3.829624 4.543190 0.000000 6.658316 6.150589 4.053947 5.096950 4.737198 5.614055 5.302022 3.025888 3.173220 2.559236 7.119499 2.559461 1.469205 4.546943 3.831489 1.375520 0.000000 3.751432 7.004820 4.796725 4.930982 6.223536 5.796068 6.893567 3.837029 2.453573 4.528824 8.064917 1.423143 4.511042 2.800310 5.724274 2.478079 3.748547 0.000000 7.916651 6.985796 4.795291 6.224647 4.913688 6.884333 5.770991 3.844099 4.543763 2.460152 8.040763 4.513632 1.427099 5.737363 2.805393 3.746385 2.479426 5.742832 0.000000 1.403824 6.796517 4.504753 4.331403 5.997352 5.589648 6.918024 3.830204 2.464281 4.833376 8.033456 2.851760 5.474341 1.414653 5.631101 4.315720 5.297052 2.430281 6.726448 0.000000 7.724555 6.782228 4.503802 5.997376 4.317144 6.911670 5.571534 3.835013 4.840491 2.470929 8.016444 5.471675 2.853841 5.635380 1.410819 5.294095 4.319571 6.716472 2.438994 6.834747 0.000000 2.499374 7.391767 5.182980 5.071752 6.689154 6.107833 7.461598 4.356132 2.858407 5.223186 8.514003 2.481583 5.505287 2.453076 6.234236 3.792871 4.981462 1.407848 6.742439 1.417920 7.326137 0.000000 8.368444 7.360540 5.169151 6.677137 5.042036 7.440268 6.071507 4.350651 5.224844 2.853415 8.478458 5.496544 2.474718 6.234695 2.442426 4.971088 3.788558 6.729921 1.407185 7.323571 1.415876 7.556396 0.000000 1.464774 8.769681 6.762295 6.308891 8.221892 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8.304213 6.232240 7.747015 5.995133 8.465387 6.958882 5.445638 6.298192 3.948974 9.364393 6.501445 3.463846 7.292672 3.438599 5.887777 4.652723 7.692183 2.174472 8.346297 2.184598 8.540568 1.095636 10.555627 8.131821 8.241131 6.505599 4.976898 8.318616 9.546816 7.145651 6.696253 9.346414 9.473300 10.334504 7.450260 4.347525 6.680425 4.725823 8.108428 2.500911 2.523195 9.486935 0.000000 2.133263 9.464424 7.246800 6.984313 8.713700 8.206214 9.672272 6.526838 5.144548 7.331517 10.660321 5.201354 7.844569 4.088990 7.972505 6.545710 7.599703 4.218808 8.938293 2.773148 9.022262 2.876608 9.477435 1.107399 6.045551 7.146802 8.939885 9.120816 8.234900 8.309816 10.689147 9.763408 10.858064 11.559851 10.696971 4.515217 7.838299 6.845981 8.509230 4.742992 9.510008 9.648120 2.397069 10.399306 0.000000 2.134522 8.717550 6.958876 6.342841 8.447609 7.355608 9.173946 6.510601 5.154008 7.603391 9.767041 5.228657 8.171630 4.096292 8.394299 6.597932 7.781732 4.231618 9.429559 2.782102 9.598422 2.878453 10.078461 1.107548 5.308122 6.502414 8.681066 9.036389 7.383455 7.254831 10.221126 9.276672 9.951863 10.733295 9.652824 4.515041 8.214803 6.807219 8.688552 4.757846 10.014772 10.292741 2.383244 11.082248 1.809697 0.000000 2.048277 9.274048 7.365183 6.838051 8.764178 8.052519 9.687857 6.942803 5.732595 7.940045 10.444094 6.138209 8.705112 4.429107 8.452044 7.581963 8.599364 5.362002 9.868324 3.329034 9.621498 3.963291 10.287349 1.099906 5.949693 6.744315 8.798711 9.328997 8.290459 7.973544 10.658853 9.958825 10.792672 11.316531 10.334216 4.481673 8.096262 7.985360 9.589423 6.050791 10.568487 10.151974 3.690204 11.257685 1.804703 1.804410 0.000000 C22H23NO 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 0 294.2414999999998 AuxInfo=1/0/N:11,24,23,21,19,15,17,16,18,22,4,5,6,7,14,13,12,3,20,10,9,8,2,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:47ONC3CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s3;s8;s8;s2;s9;s10;s9;s10;s12;s13s16;s12;s13;s1s14;s15;s18s20;s19s21;s1;s4;s4;s5;s5;s6;s6;s7;s7;s11;s11;s11;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2558228 0.1939383 0.1351647 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= 18145 NPrTT= 92379 LenC2= 15870 LenP2D= 49721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.74D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 276 276 277 277 277 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -980.420461564441 -980.540557461337 -0.120095896896 -980.727235607493 -0.186678146156 -980.733796865157 -0.006561257664 -980.747741864390 -0.013944999233 -980.748544223898 -0.000802359508 -980.748595691085 -0.000051467186 -980.748611254107 -0.000015563022 -980.748522633766 0.000088620341 -980.748521623981 0.000001009785 -980.748523405648 -0.000001781666 -980.748523678260 -0.000000272612 -980.748523750829 -0.000000072569 -980.748523754541 -0.000000003712 -980.748523754807 -0.000000000266 -980.748523754852 -0.000000000045 -980.748523754839 0.000000000012 -980.748523755 17 9.756493488752e+02 -6.218977032558e+03 2.293034486038e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290109. IVT= 267940 IEndB= 267940 NGot= 939524096 MDV= 97053796 LenX= 97053796 LenY= 96971559 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854035972. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 7.06D+02 1.84D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 1.28D+02 1.88D+00. 141 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 6.58D-01 7.14D-02. 141 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 3.99D-04 1.39D-03. 86 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 4.14D-08 2.32D-05. 4 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 5.03D-12 3.53D-07. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 2.12D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 657 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.498 51.444 264.258 -16.015 10.665 218.699 547.747 138.762 466.987 -45.401 52.842 476.419 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6284.300S 2017-07-16T03:26:24.000+02:00 -18.79266 -13.97972 -9.96305 -9.95158 -9.91502 -9.91155 -9.91084 -9.90996 -9.90985 -9.90927 -9.90671 -9.90568 -9.90366 -9.90358 -9.90215 -9.90185 -9.90119 -9.90090 -9.90039 -9.90001 -9.89851 -9.89731 -9.88509 -9.88500 -0.96783 -0.83363 -0.79129 -0.77252 -0.73706 -0.72151 -0.69232 -0.68784 -0.67737 -0.66915 -0.65901 -0.63086 -0.62340 -0.59297 -0.56677 -0.55509 -0.55129 -0.53802 -0.53017 -0.50495 -0.49447 -0.47829 -0.45646 -0.44393 -0.43752 -0.43039 -0.41310 -0.41142 -0.40778 -0.40371 -0.39850 -0.39237 -0.38072 -0.37834 -0.37799 -0.37453 -0.36716 -0.36392 -0.35645 -0.35010 -0.34001 -0.33560 -0.32914 -0.31996 -0.31778 -0.31202 -0.30841 -0.29986 -0.29370 -0.29300 -0.28732 -0.28140 -0.27645 -0.26243 -0.25242 -0.23744 -0.21441 -0.21275 -0.19515 -0.17251 -0.15479 -0.06630 -0.04710 -0.02809 -0.02430 0.00384 0.03123 0.04414 0.08760 0.08891 0.09702 0.09743 0.10215 0.10618 0.11321 0.11498 0.11947 0.12515 0.12730 0.13038 0.13967 0.14158 0.14915 0.15281 0.15597 0.15800 0.15975 0.16688 0.16745 0.16776 0.17776 0.18121 0.18499 0.18976 0.19407 0.19726 0.20106 0.20335 0.21100 0.21626 0.22157 0.22418 0.22635 0.23204 0.23630 0.24585 0.24720 0.25166 0.25398 0.25957 0.26137 0.26873 0.27371 0.28571 0.28736 0.29165 0.30113 0.30266 0.30459 0.31314 0.31930 0.32762 0.33619 0.34059 0.34278 0.34760 0.34867 0.35125 0.35939 0.36332 0.36606 0.36704 0.36930 0.37591 0.37717 0.38015 0.38802 0.39488 0.39826 0.40294 0.40975 0.41325 0.41973 0.42431 0.43164 0.43493 0.43763 0.44168 0.44534 0.45652 0.45729 0.46006 0.46169 0.47231 0.51205 0.51773 0.52345 0.52758 0.54254 0.55046 0.55497 0.55738 0.56397 0.57113 0.58325 0.59180 0.59449 0.60499 0.61550 0.62055 0.62326 0.63241 0.64051 0.66100 0.68200 0.68354 0.69510 0.70388 0.72223 0.73161 0.75994 0.76569 0.77353 0.78152 0.79453 0.81283 0.83967 0.85393 0.85941 0.86170 0.87154 0.87719 0.90311 0.92648 0.93237 0.94304 0.95288 0.95924 0.97409 0.98191 1.00168 1.00545 1.01258 1.02428 1.02777 1.03875 1.04315 1.04540 1.06058 1.06653 1.07114 1.09233 1.10440 1.10810 1.13693 1.14905 1.15642 1.16153 1.17303 1.18623 1.19918 1.22137 1.23342 1.24146 1.24943 1.26448 1.29852 1.30669 1.32320 1.33827 1.34855 1.35971 1.44166 1.46856 1.50586 1.52361 1.54124 1.78834 22.29685 22.44000 22.50006 22.51238 22.53366 22.56725 22.58174 22.58743 22.59858 22.60956 22.62005 22.62678 22.66441 22.68732 22.69668 22.72011 22.72476 22.74000 22.76163 22.77721 22.80306 22.81386 31.54089 41.55919 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 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.265645 -0.055042 0.332261 -0.527480 -0.533051 -0.399375 -0.398596 -0.061064 0.232637 0.187822 -0.622252 0.384658 0.386706 -0.542657 -0.394385 -0.439956 -0.444961 -0.435034 -0.438218 0.322756 -0.253672 -0.389966 -0.250009 -0.536464 0.237396 0.212497 0.211490 0.238791 0.189167 0.214496 0.214608 0.189724 0.186748 0.223517 0.223460 0.273084 0.248376 0.209396 0.208630 0.236640 0.239069 0.228074 0.241632 0.227088 0.222022 0.219775 0.245304 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 O N C C C C C C C C C C C C C C C C C C C C C C -0.265645 -0.055042 0.332261 -0.077586 -0.082769 0.004288 0.005736 -0.061064 0.232637 0.187822 0.011473 0.384658 0.386706 -0.269573 -0.146009 -0.230560 -0.236331 -0.198394 -0.199149 0.322756 -0.025598 -0.148334 -0.022920 0.150637 0.00000 -6.08146896e-01 -1.73310276e-01 5.24950869e-01 3.10498001e+02 5.14443699e+01 2.64258295e+02 -1.60146885e+01 1.06651339e+01 2.18699078e+02 -5.0652 -0.0003 0.0004 0.0008 6.5423 8.5286 31.7483 41.6544 57.2043 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.6994 41.6346 57.1986 74.9564 82.4871 93.0796 108.1029 132.4205 167.1455 184.8522 197.2884 225.4733 228.4273 236.1397 241.9094 267.6428 295.1051 318.4082 318.7930 336.1703 357.6695 375.1284 408.7243 425.1748 433.3261 449.6965 465.5728 479.0442 493.8256 514.2690 528.3489 579.0905 598.4929 617.4647 643.9404 672.5486 685.6534 710.0000 720.6566 743.0267 751.1721 753.0967 764.6411 791.6061 802.8401 810.5541 819.5863 855.3885 866.9562 886.9718 905.2034 923.3631 937.2837 952.9071 957.6430 977.8617 985.8000 991.6856 1005.5531 1007.3236 1020.8609 1041.0887 1066.5589 1068.5212 1096.2570 1112.2518 1117.5646 1124.1966 1139.8169 1144.1157 1158.2516 1169.7779 1171.0469 1172.5631 1175.9002 1205.1784 1225.0452 1234.7434 1239.8234 1250.5633 1255.2820 1281.1350 1285.6823 1292.6827 1310.3038 1312.6542 1324.1785 1352.8809 1371.0994 1372.0349 1378.3250 1407.6604 1413.6585 1430.7356 1437.8419 1444.3682 1447.7191 1455.8778 1463.0176 1463.3743 1467.2994 1473.8292 1477.9401 1480.1776 1481.9603 1489.9097 1550.7888 1563.2955 1600.6914 1612.4742 1628.8586 1641.7734 2830.3263 2836.1809 2857.9265 2959.5069 2973.3080 2977.0222 3015.3167 3018.8915 3023.7389 3047.4925 3073.5754 3073.8816 3075.5112 3081.1575 3108.8820 3116.9407 3122.1949 3124.5938 3126.3268 3140.7481 3157.6326 3160.2841 3163.1562 4.2058 4.1276 3.9931 2.9676 3.9711 3.8975 3.9629 4.1098 3.4114 2.6048 2.7499 1.6527 2.2786 1.7270 1.9178 3.3011 4.2195 3.1041 2.1017 2.9769 2.7919 2.9708 4.4659 3.4778 5.0475 2.4972 3.1403 3.1807 4.1483 4.2273 4.1042 3.7633 3.2808 5.0798 4.0652 5.6040 4.6846 4.1668 1.9116 3.1671 3.7084 3.6655 1.9448 1.6421 3.7565 1.6086 1.6849 3.3332 2.8748 1.7360 1.6004 2.9150 1.3993 1.9080 2.0449 1.3270 1.3224 2.3871 1.5453 3.7437 2.6976 2.3079 1.7969 2.0308 2.2487 1.2596 1.5660 1.7708 2.4327 1.5231 2.1413 1.8689 1.1209 1.0679 1.4543 2.2845 2.2138 2.3349 1.3961 1.6112 1.7290 1.7024 1.4906 1.4472 2.2951 1.5409 1.3892 1.4233 1.4055 9.2041 4.9107 1.8310 2.6251 1.1743 1.2303 1.1326 2.1659 1.0968 1.0751 1.0508 1.0505 1.0831 2.3437 1.1403 1.0548 3.1680 6.9922 6.6765 6.0340 6.6226 7.1470 9.0047 1.0714 1.0671 1.0591 1.0329 1.0658 1.0658 1.0725 1.0877 1.0895 1.1039 1.0978 1.0969 1.0945 1.0837 1.0942 1.0863 1.0898 1.0984 1.0881 1.0940 1.0916 1.1007 1.0943 0.0025 0.0042 0.0077 0.0098 0.0159 0.0199 0.0273 0.0425 0.0562 0.0524 0.0631 0.0495 0.0700 0.0567 0.0661 0.1393 0.2165 0.1854 0.1258 0.1982 0.2104 0.2463 0.4396 0.3704 0.5584 0.2975 0.4010 0.4300 0.5960 0.6587 0.6750 0.7435 0.6924 1.1411 0.9932 1.4935 1.2976 1.2376 0.5849 1.0302 1.2329 1.2249 0.6699 0.6063 1.4266 0.6227 0.6668 1.4369 1.2731 0.8047 0.7726 1.4643 0.7243 1.0208 1.1049 0.7476 0.7572 1.3832 0.9206 2.2381 1.6564 1.4738 1.2043 1.3661 1.5922 0.9181 1.1524 1.3186 1.8621 1.1747 1.6925 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