Gaussian 09 GINC-KIMIK2025 CBGUSER 000283063 EM64L-G09RevD.01 30-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 242.16539999999986 0 1 AuxInfo=1/0/N:19,14,17,12,13,18,16,7,8,15,11,9,10,5,6,4,2,3,1/E:(4,5)(8,9)/CRV:6.3,10.3,12.3,13.3,17.1,18.1/rA:40OO1O1NCCCCC3C3CCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s5;s5;s2s5s6;s3s4s5;s6;s7;s8;s12s13;s6;s11;s16;s15s17;s1;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18712.inp" -scrdir="/scratch/" chk=000283063.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 000283063 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 16 16 16 14 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 15.9949146 15.9949146 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 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 19 4 19 9 10 6 10 7 8 9 10 9 11 15 12 20 21 13 22 23 16 24 25 14 26 27 14 28 29 30 31 18 32 17 33 34 18 35 36 37 38 39 40 1.4008 1.4609 1.199 1.2033 1.5052 1.442 1.54 1.5406 1.5409 1.5425 1.5628 1.5416 1.5082 1.5337 1.1107 1.1062 1.5337 1.1067 1.1103 1.5326 1.1066 1.1104 1.5341 1.1051 1.1123 1.5344 1.1111 1.1053 1.1062 1.1064 1.3364 1.0889 1.5348 1.1117 1.1049 1.4987 1.1084 1.1117 1.0911 1.0957 1.092 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 6 7 7 7 8 8 9 4 4 4 9 9 11 5 5 5 12 12 20 5 5 5 13 13 22 2 2 5 3 3 4 6 6 6 16 16 24 7 7 7 14 14 26 8 8 8 14 14 28 12 12 12 13 13 30 6 6 18 11 11 11 17 17 33 16 16 16 18 18 35 15 15 17 1 1 1 38 38 39 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 19 6 10 10 8 9 10 9 10 10 9 11 15 11 15 15 12 20 21 20 21 21 13 22 23 22 23 23 5 6 6 4 5 5 16 24 25 24 25 25 14 26 27 26 27 27 14 28 29 28 29 29 13 30 31 30 31 31 18 32 32 17 33 34 33 34 34 18 35 36 35 36 36 17 37 37 38 39 40 39 40 40 109.5488 113.0814 115.2106 113.2665 111.6548 109.6274 110.5506 109.3903 110.6465 104.7374 102.0653 114.3475 107.7876 108.7717 109.7952 113.4392 111.6725 108.4699 110.3611 109.8933 109.9562 106.3347 111.5208 110.2145 108.6304 110.0745 109.8208 106.4391 125.6636 124.6578 109.67 123.8841 128.7302 107.1129 111.1634 110.3264 108.9434 109.8551 109.6754 106.7713 111.2951 109.8372 109.4154 110.3622 109.4058 106.3988 111.2147 109.5801 109.819 109.3776 110.3369 106.3917 110.482 109.8877 110.1535 109.8994 110.1396 106.1907 123.0164 114.941 122.0312 110.8936 108.9319 110.1577 109.7628 110.4143 106.5743 111.9245 109.82 110.1034 110.2941 108.7398 105.7702 123.6224 121.208 115.1644 100.7307 110.6953 110.1082 111.926 111.3507 111.5494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 4 4 4 1 1 1 10 10 10 1 1 6 6 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 4 4 11 11 15 15 4 4 4 9 9 9 15 15 15 4 4 9 9 11 11 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 6 6 32 32 11 11 11 33 33 33 34 34 34 16 16 35 35 36 36 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 4 4 19 19 19 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 6 10 38 39 40 9 11 15 9 11 15 3 5 3 5 12 20 21 12 20 21 12 20 21 13 22 23 13 22 23 13 22 23 2 6 2 6 2 6 3 4 3 4 3 4 2 5 2 5 2 5 16 24 25 16 24 25 16 24 25 18 32 18 32 18 32 14 26 27 14 26 27 14 26 27 14 28 29 14 28 29 14 28 29 17 33 34 17 33 34 17 33 34 13 30 31 13 30 31 13 30 31 12 30 31 12 30 31 12 30 31 17 37 17 37 18 35 36 18 35 36 18 35 36 15 37 15 37 15 37 -125.7413 101.7879 178.9969 60.4511 -63.3583 -149.269 -32.0164 95.1192 -15.8576 101.395 -131.4693 -33.9499 151.5904 -166.334 19.2063 53.0008 -68.2491 175.6315 174.3894 53.1396 -62.9799 -70.6414 168.1088 51.9894 -53.1974 -175.7709 67.973 -174.7233 62.7032 -53.5529 70.3905 -52.1829 -168.439 -56.2233 122.7518 66.5186 -114.5063 -174.8547 4.1204 54.2961 -131.601 -69.9259 104.177 172.3009 -13.5962 -174.6941 6.3182 64.1134 -114.8742 -60.5558 120.4566 84.5115 -37.6159 -154.5184 -162.1527 75.72 -41.1826 -39.6589 -161.7863 81.3112 -116.681 62.1101 132.9062 -48.3026 10.9809 -170.228 -55.0738 -177.5961 65.9564 65.3465 -57.1758 -173.6233 -177.9357 59.542 -56.9055 55.496 -65.5567 177.9194 178.1497 57.097 -59.4269 -64.9787 173.9686 57.4447 58.6444 -62.2567 -178.8183 -178.9552 60.1437 -56.4179 -61.8947 177.2043 60.6426 56.9593 178.3927 -64.9518 179.1785 -59.3881 57.2674 -64.0765 57.3569 174.0124 -57.198 -178.6245 64.7213 63.9734 -57.4531 -174.1073 -179.3216 59.2519 -57.4023 -0.3897 -179.5168 -179.0967 1.7762 -47.4359 -170.289 73.6355 72.9729 -49.8802 -165.9557 -169.8241 67.3228 -48.7527 18.9679 -161.8569 141.5516 -39.2733 -102.8892 76.2859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 11281 LenP2D= 36921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.24D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00327 0.00462 0.00483 0.00515 0.00585 0.00591 0.00886 0.00920 0.01258 0.01330 0.01403 0.01807 0.01819 0.02031 0.02050 0.02857 0.03089 0.03269 0.03626 0.03868 0.04180 0.04216 0.04454 0.04584 0.04771 0.04786 0.04845 0.04930 0.05062 0.05340 0.05469 0.05813 0.05872 0.06247 0.07043 0.07330 0.07586 0.07934 0.07991 0.08064 0.08087 0.08141 0.08226 0.08276 0.08428 0.09361 0.09434 0.10142 0.10188 0.10653 0.11189 0.11307 0.12013 0.12081 0.12170 0.12664 0.15626 0.15914 0.16001 0.16015 0.16047 0.16459 0.16820 0.18478 0.19083 0.20689 0.20962 0.21496 0.24218 0.24975 0.25080 0.25876 0.26454 0.27257 0.27377 0.27678 0.27789 0.28049 0.28081 0.28212 0.28663 0.28814 0.29325 0.30702 0.31737 0.32218 0.32401 0.32419 0.32479 0.32506 0.32546 0.32588 0.32772 0.32839 0.32962 0.32975 0.33006 0.33017 0.33044 0.33113 0.33137 0.33166 0.34212 0.34364 0.34536 0.34746 0.35130 0.36030 0.37259 0.46906 0.56625 0.84011 1.00428 RFO step: Lambda=-8.83272739D-08. 1 2 0.00036725 0.00000011 0.00000049 0.00000049 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 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 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 2.71224 2.81705 2.36355 2.38874 2.81904 2.63107 2.96525 2.95682 2.90106 2.91553 2.95053 2.95047 2.87625 2.91947 2.09473 2.09285 2.92095 2.09318 2.09442 2.91820 2.08922 2.09320 2.92196 2.09274 2.08923 2.92230 2.08973 2.09284 2.09106 2.09838 2.56610 2.07545 2.91875 2.08726 2.09035 2.86370 2.09294 2.10001 2.07713 2.08139 2.08779 2.08345 1.92836 2.07014 2.12394 2.06462 1.91578 1.90228 1.94345 1.92456 1.96424 1.81047 1.72733 1.97922 1.94562 1.90691 1.94363 1.94974 1.96598 1.86242 1.91491 1.92110 1.92379 1.87244 1.96728 1.91269 1.86525 1.92354 1.92076 1.87107 2.18362 2.15248 1.94693 2.18249 2.23184 1.86861 1.95982 1.90256 1.86962 1.93357 1.91319 1.88244 1.94448 1.89755 1.90928 1.92586 1.90806 1.87731 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0.00030 0.00024 0.00016 0.00029 0.00023 0.00016 0.00026 0.00021 0.00013 -0.00012 -0.00013 -0.00003 -0.00011 -0.00012 -0.00002 -0.00028 -0.00029 -0.00019 0.00022 0.00015 0.00013 0.00005 0.00038 0.00030 -0.00024 -0.00019 -0.00011 -0.00006 -0.00026 -0.00022 -0.00033 -0.00026 -0.00009 -0.00002 -0.00029 -0.00022 -0.00010 0.00008 -0.00007 -0.00024 -0.00005 -0.00021 0.00001 0.00020 0.00005 0.00002 -0.00009 0.00000 -0.00012 -0.00021 -0.00032 -0.00030 -0.00033 -0.00025 -0.00038 -0.00041 -0.00033 -0.00014 -0.00017 -0.00009 -0.00019 -0.00015 -0.00008 -0.00021 -0.00018 -0.00011 -0.00018 -0.00015 -0.00008 0.00023 0.00028 0.00032 0.00005 0.00010 0.00014 0.00006 0.00010 0.00015 0.00001 -0.00001 -0.00005 0.00004 0.00002 -0.00002 0.00000 -0.00001 -0.00006 0.00031 0.00039 0.00037 0.00027 0.00035 0.00032 0.00019 0.00027 0.00024 0.00022 -0.00002 0.00034 0.00010 -0.00031 -0.00027 -0.00020 -0.00039 -0.00035 -0.00028 -0.00035 -0.00031 -0.00024 0.00004 0.00027 -0.00004 0.00019 0.00003 0.00026 2.71252 2.81707 2.36361 2.38867 2.81897 2.63087 2.96537 2.95693 2.90089 2.91561 2.95055 2.95055 2.87610 2.91938 2.09472 2.09285 2.92093 2.09317 2.09440 2.91821 2.08922 2.09319 2.92196 2.09275 2.08925 2.92230 2.08974 2.09284 2.09107 2.09836 2.56608 2.07546 2.91876 2.08730 2.09035 2.86367 2.09294 2.10000 2.07713 2.08146 2.08772 2.08343 1.92850 2.07001 2.12414 2.06473 1.91568 1.90231 1.94329 1.92459 1.96441 1.81051 1.72729 1.97901 1.94563 1.90696 1.94376 1.94980 1.96581 1.86236 1.91487 1.92126 1.92380 1.87255 1.96735 1.91263 1.86516 1.92355 1.92084 1.87104 2.18366 2.15244 1.94693 2.18263 2.23179 1.86852 1.95964 1.90254 1.86986 1.93353 1.91318 1.88247 1.94456 1.89753 1.90923 1.92586 1.90809 1.87727 1.94497 1.90994 1.89835 1.90680 1.92547 1.87701 1.93302 1.91928 1.91218 1.91927 1.91161 1.86731 2.15590 2.02678 2.10039 1.93110 1.90467 1.91113 1.91545 1.92157 1.87910 1.94967 1.92680 1.92419 1.91396 1.89953 1.84671 2.16239 2.07223 2.04854 1.81230 1.92640 1.91454 1.93035 1.93169 1.94435 -2.07590 1.30485 3.10409 1.03487 -1.11399 -3.02538 -1.00778 1.21072 -0.11473 1.90287 -2.16182 -0.16910 2.99476 -3.07224 0.09163 0.92109 -1.18896 3.07100 3.03055 0.92050 -1.10273 -1.26587 2.90727 0.88404 -0.92017 -3.06919 1.19216 -3.01612 1.11804 -0.90379 1.25461 -0.89441 -2.91625 -1.10070 2.02270 1.00330 -2.15649 3.11063 -0.04916 1.10086 -2.06383 -1.05866 2.05983 -3.13891 -0.02041 -3.06711 0.09229 1.14366 -1.98012 -1.01861 2.14079 1.50639 -0.64283 -2.67548 -2.86863 1.26533 -0.76731 -0.70992 -2.85914 1.39140 -2.05302 1.10432 2.31905 -0.80680 0.18125 -2.94459 -0.96768 -3.09378 1.14400 1.10833 -1.01777 -3.06317 -3.11261 1.04448 -1.00092 0.96642 -1.14439 3.09285 3.10935 0.99853 -1.04741 -1.11385 3.05852 1.01257 1.04450 -1.06478 -3.11758 -3.10698 1.06693 -0.98587 -1.03156 -3.14084 1.08955 0.98069 3.10560 -1.12993 3.09029 -1.06799 0.97967 -1.13166 0.99324 3.04091 -0.97915 -3.10406 1.13180 1.13349 -0.99142 -3.03874 -3.08980 1.06848 -0.97884 0.02839 -3.10679 -3.12959 0.01841 -0.80691 -2.94153 1.30749 1.29595 -0.83867 -2.87282 -2.92186 1.22671 -0.80745 0.29234 -2.85558 2.43430 -0.71362 -1.83633 1.29894 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000014 0.001829 0.000367 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.254659e-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 1 1 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 19 4 19 9 10 6 10 7 8 9 10 9 11 15 12 20 21 13 22 23 16 24 25 14 26 27 14 28 29 30 31 18 32 17 33 34 18 35 36 37 38 39 40 1.4353 1.4907 1.2507 1.2641 1.4918 1.3923 1.5691 1.5647 1.5352 1.5428 1.5614 1.5613 1.522 1.5449 1.1085 1.1075 1.5457 1.1077 1.1083 1.5442 1.1056 1.1077 1.5462 1.1074 1.1056 1.5464 1.1058 1.1075 1.1065 1.1104 1.3579 1.0983 1.5445 1.1045 1.1062 1.5154 1.1075 1.1113 1.0992 1.1014 1.1048 1.1025 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 1 1 6 7 7 7 8 8 9 4 4 4 9 9 11 5 5 5 12 12 20 5 5 5 13 13 22 2 2 5 3 3 4 6 6 6 16 16 24 7 7 7 14 14 26 8 8 8 14 14 28 12 12 12 13 13 30 6 6 18 11 11 11 17 17 33 16 16 16 18 18 35 15 15 17 1 1 1 38 38 39 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 19 6 10 10 8 9 10 9 10 10 9 11 15 11 15 15 12 20 21 20 21 21 13 22 23 22 23 23 5 6 6 4 5 5 16 24 25 24 25 25 14 26 27 26 27 27 14 28 29 28 29 29 13 30 31 30 31 31 18 32 32 17 33 34 33 34 34 18 35 36 35 36 36 17 37 37 38 39 40 39 40 40 110.4867 118.6104 121.6928 118.2939 109.7662 108.9927 111.3516 110.2691 112.5426 103.7324 98.969 113.4011 111.4756 109.2578 111.3615 111.7118 112.6425 106.7089 109.7165 110.0707 110.225 107.2828 112.717 109.589 106.8708 110.2108 110.0512 107.2042 125.1124 123.3283 111.5508 125.0474 127.8751 107.0633 112.2896 109.0089 107.1214 110.7853 109.6176 107.8556 111.4107 108.7215 109.3937 110.3438 109.3238 107.562 111.4356 109.4338 108.7643 109.2537 110.3197 107.5483 110.7525 109.9713 109.559 109.9651 109.5257 106.9894 123.5227 116.1302 120.3408 110.6458 109.1326 109.4996 109.7466 110.0926 107.6654 111.7125 110.3999 110.2498 109.6603 108.8265 105.8098 123.8982 118.7316 117.3691 103.8336 110.3741 109.698 110.6025 110.6848 111.3956 -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|-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 19 19 4 4 4 1 1 1 10 10 10 1 1 6 6 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 4 4 11 11 15 15 4 4 4 9 9 9 15 15 15 4 4 9 9 11 11 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 6 6 32 32 11 11 11 33 33 33 34 34 34 16 16 35 35 36 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 4 4 19 19 19 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 17 17 17 17 17 17 17 17 17 18 18 18 18 18 6 10 38 39 40 9 11 15 9 11 15 3 5 3 5 12 20 21 12 20 21 12 20 21 13 22 23 13 22 23 13 22 23 2 6 2 6 2 6 3 4 3 4 3 4 2 5 2 5 2 5 16 24 25 16 24 25 16 24 25 18 32 18 32 18 32 14 26 27 14 26 27 14 26 27 14 28 29 14 28 29 14 28 29 17 33 34 17 33 34 17 33 34 13 30 31 13 30 31 13 30 31 12 30 31 12 30 31 12 30 31 17 37 17 37 18 35 36 18 35 36 18 35 36 15 37 15 37 15 -118.9446 74.8081 177.8489 59.2922 -63.8212 -173.2986 -57.6958 69.4197 -6.5796 109.0232 -123.8612 -9.7436 171.5351 -176.0328 5.2459 52.7573 -68.1364 175.9458 173.621 52.7273 -63.1904 -72.5438 166.5625 50.6447 -52.7149 -175.8439 68.3076 -172.8051 64.0659 -51.7825 71.8997 -51.2293 -167.0777 -63.0781 115.884 57.4772 -123.5607 178.2043 -2.8337 63.0883 -118.2379 -60.6506 118.0232 -179.831 -1.1572 -175.7136 5.3025 65.5321 -113.4517 -58.3453 122.6708 86.3157 -36.8364 -153.2896 -164.3467 72.5012 -43.952 -40.676 -163.8281 79.7187 -117.6308 63.2781 132.8718 -46.2193 10.3968 -168.6943 -55.4268 -177.2414 65.5608 63.5246 -58.2899 -175.4877 -178.3313 59.8542 -57.3436 55.3827 -65.56 177.2117 178.1645 57.2218 -60.0064 -63.8085 175.2488 58.0205 59.8318 -61.0236 -178.6427 -178.0196 61.125 -56.4941 -59.1076 -179.963 62.4178 56.1888 177.938 -64.7369 177.0583 -61.1925 56.1325 -64.8397 56.9095 174.2346 -56.1192 -177.872 64.8263 64.9287 -56.8241 -174.1258 -177.043 61.2042 -56.0975 1.6139 -178.0053 -179.3316 1.0492 -46.215 -168.5221 74.9252 74.275 -48.032 -164.5848 -167.3901 70.3028 -46.2499 16.7474 -163.6286 139.4774 -40.8986 -105.2153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.16539999999986 AuxInfo=1/0/N:19,14,17,12,13,18,16,7,8,15,11,9,10,5,6,4,2,3,1/E:(4,5)(8,9)/CRV:6.3,10.3,12.3,13.3,17.1,18.1/rA:40OO1O1NCCCCC3C3CCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s5;s5;s2s5s6;s3s4s5;s6;s7;s8;s12s13;s6;s11;s16;s15s17;s1;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.721751 0.000000 2.800988 4.752734 0.000000 1.400823 3.546930 2.337143 0.000000 3.644081 2.442612 2.479858 2.401620 0.000000 2.425131 2.451815 3.595131 1.505221 2.537299 0.000000 4.573974 3.013968 3.069674 3.592292 1.539955 3.641056 0.000000 4.686985 3.082704 3.176147 3.354299 1.540607 3.563695 2.548701 0.000000 3.612727 1.199040 3.618823 2.385697 1.540875 1.562828 2.517909 2.514763 0.000000 2.400554 3.605294 1.203301 1.442044 1.542481 2.461704 2.533450 2.535454 2.441882 0.000000 2.792828 3.059096 4.429878 2.560386 3.558272 1.541613 4.174877 4.847847 2.523807 3.436445 0.000000 5.353574 4.441898 3.096543 4.482037 2.543214 4.909047 1.533650 2.963116 3.890994 3.124658 5.540329 0.000000 5.444512 4.488769 3.195210 4.291400 2.541506 4.849875 2.962164 1.533698 3.887858 3.121536 6.055700 2.520931 0.000000 6.124218 4.797081 3.708232 5.065251 2.970145 5.503798 2.532670 2.531742 4.353797 3.731657 6.434455 1.534088 1.534389 0.000000 3.221721 3.033681 4.652788 2.434661 3.595346 1.508248 4.897344 4.136438 2.512721 3.573040 2.549734 6.117311 5.531329 6.443242 0.000000 3.018535 4.375344 5.376916 3.304890 4.906947 2.536039 5.654738 6.086767 3.873917 4.503605 1.532616 6.953722 7.302609 7.823943 2.859155 0.000000 3.981285 4.527330 6.284043 3.992472 5.507508 2.988130 6.463498 6.416756 4.253200 5.299949 2.526332 7.822088 7.781414 8.476522 2.500021 1.534811 0.000000 3.846866 3.961267 5.787385 3.467297 4.858493 2.501469 6.059538 5.464237 3.648393 4.753439 2.874861 7.347206 6.867551 7.752238 1.336407 2.513853 1.498693 0.000000 1.460863 5.816790 3.356519 2.337931 4.611281 3.491248 5.706097 5.319395 4.697487 3.255860 4.078629 6.287550 5.937222 6.844019 3.792512 3.972089 4.622791 4.295683 0.000000 5.429907 2.703761 4.135861 4.358719 2.165407 4.068789 1.110738 2.845255 2.680900 3.477774 4.531628 2.178327 3.397388 2.825443 5.191693 6.057956 6.721681 6.304428 6.597601 0.000000 4.296130 3.319095 3.211276 3.588655 2.186472 3.592863 1.106232 3.507722 2.789239 2.720206 3.724311 2.175757 3.960336 3.491062 5.015884 5.179365 6.185343 6.038200 5.576450 1.774442 0.000000 4.496746 3.421787 3.383175 3.168829 2.185516 3.454340 3.506881 1.106686 2.780974 2.721999 4.918601 3.962853 2.177651 3.491934 3.661326 5.952715 6.097841 4.971869 4.879179 3.852968 4.346103 0.000000 5.533706 2.789582 4.219927 4.156724 2.167741 4.000432 2.845191 1.110290 2.682465 3.480750 5.195862 3.393693 2.177102 2.819836 4.442925 6.489969 6.679641 5.706317 6.249577 2.692380 3.854717 1.775657 0.000000 2.672709 3.554629 4.041008 2.681036 3.531908 2.187757 3.831843 4.992462 2.899737 3.237994 1.106589 5.082180 5.993809 6.179910 3.478515 2.173822 3.486360 3.918129 4.102272 4.329119 3.145538 5.227972 5.440596 0.000000 3.880440 2.668924 5.203822 3.456539 3.862742 2.172775 4.279837 5.096541 2.595639 4.141052 1.110392 5.762491 6.384551 6.634240 2.973036 2.174361 2.785322 3.190010 5.161378 4.364545 3.845304 5.273482 5.214288 1.779501 0.000000 6.200203 5.078564 4.034976 5.421873 3.498381 5.746714 2.173382 3.970690 4.683953 4.108748 6.176200 1.105094 3.485266 2.180468 7.022524 7.620974 8.563770 8.204302 7.212658 2.494597 2.508540 5.013566 4.226586 5.614783 6.289719 0.000000 4.886704 5.035275 2.399174 4.232872 2.834865 4.966535 2.173337 3.373294 4.261337 2.821111 5.580085 1.112295 2.793664 2.173598 6.212309 6.870058 7.848313 7.420952 5.707970 3.094141 2.488619 4.189681 4.072517 5.013483 5.996067 1.775524 0.000000 4.988201 5.075997 2.528185 4.022040 2.831125 4.904303 3.368319 2.174639 4.256337 2.815836 6.106540 2.791939 1.111135 2.172632 5.614455 7.232766 7.804795 6.928516 5.305432 4.071919 4.182293 2.493922 3.093839 5.962078 6.613192 3.798912 2.603733 0.000000 6.335410 5.151025 4.164853 5.150741 3.497484 5.661140 3.971369 2.173314 4.681228 4.105165 6.959824 3.485167 1.105259 2.180535 6.132020 8.164073 8.501457 7.457521 6.683060 4.233163 5.012571 2.509670 2.494822 6.992854 7.250863 4.333844 3.799794 1.774644 0.000000 6.845835 5.901321 4.213537 5.892813 3.977945 6.485485 3.490488 3.490019 5.418497 4.502062 7.407579 2.175240 2.175654 1.106198 7.428042 8.766108 9.471806 8.745207 7.455996 3.829724 4.328167 4.330113 3.824144 7.077905 7.662822 2.514853 2.490702 2.490774 2.514131 0.000000 6.845449 4.683070 4.648644 5.687490 3.382215 5.866551 2.824198 2.820885 4.518681 4.465748 6.761004 2.178816 2.178902 1.106434 6.731501 8.209438 8.760025 8.015431 7.645599 2.665443 3.832088 3.829665 2.656668 6.591065 6.786009 2.505525 3.093154 3.092032 2.506133 1.769301 0.000000 3.754039 3.213962 4.681533 2.756206 3.562381 2.201260 5.005615 3.679726 2.727454 3.657414 3.519584 6.082378 5.057909 6.146877 1.088882 3.934656 3.498805 2.124913 4.083249 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0.93035 0.86900 0.09849 0.19925 0.15445 1.17425 0.81423 0.71988 0.64122 0.86093 0.92416 0.88664 0.08770 0.19623 0.12289 1.17426 0.81423 0.72073 0.63704 0.85969 0.91188 0.89798 0.08212 0.18135 0.13779 1.17428 0.81427 0.72343 0.61863 0.89471 0.91034 0.85976 0.15319 0.19119 0.05655 1.17437 0.81397 0.74984 0.47653 0.93220 0.79037 0.89624 0.01594 0.24312 0.11398 1.17426 0.81420 0.72154 0.63929 0.85816 0.91998 0.89067 0.08716 0.18440 0.15261 1.17424 0.81425 0.72522 0.63516 0.90301 0.91225 0.86945 0.16680 0.19701 0.04416 1.17443 0.81411 0.75377 0.51585 0.93447 0.74620 0.91698 0.04243 0.23735 0.06140 1.17437 0.81423 0.75708 0.66369 0.96568 0.78530 0.88994 0.19769 0.10050 0.14468 0.50990 0.25362 0.51497 0.27469 0.51512 0.27538 0.51050 0.25498 0.51223 0.25947 0.50951 0.25215 0.51571 0.28505 0.50802 0.23832 0.51010 0.25253 0.51538 0.28293 0.51564 0.27676 0.51492 0.29372 0.51912 0.24522 0.50949 0.24861 0.51562 0.27293 0.51228 0.27291 0.50836 0.27025 0.51896 0.27091 0.51541 0.26162 0.51708 0.25342 0.51530 0.23576 1.8919 0.5392 0.8753 2.1532 -102.6530 -121.5453 -109.6063 6.0984 -0.5952 4.9935 8.6152 -10.2771 1.6618 6.0984 -0.5952 4.9935 32.1039 52.4463 -4.3793 22.1605 -5.4788 2.5525 4.1385 -1.4858 0.3139 0.1938 -4285.6668 -1318.8649 -706.2505 -33.4581 20.4441 47.6311 50.6980 11.2632 17.3897 -941.7229 -838.9366 -345.2663 11.0415 -10.0764 -11.3555 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:19,14,17,12,13,18,16,7,8,15,11,9,10,5,6,4,2,3,1/E:(4,5)(8,9)/CRV:6.3,10.3,12.3,13.3,17.1,18.1/rA:40OO1O1NCCCCC3C3CCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s5;s5;s2s5s6;s3s4s5;s6;s7;s8;s12s13;s6;s11;s16;s15s17;s1;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.865487 0.000000 2.884597 4.845418 0.000000 1.435256 3.534194 2.357477 0.000000 3.739650 2.475865 2.524453 2.362086 0.000000 2.517111 2.479536 3.672977 1.491771 2.560372 0.000000 4.704634 3.085475 3.188206 3.480231 1.569141 3.612846 0.000000 4.815467 3.067173 3.192114 3.489438 1.564683 3.694116 2.563407 0.000000 3.700604 1.250737 3.660022 2.321518 1.535173 1.561355 2.527233 2.543477 0.000000 2.469442 3.636895 1.264067 1.392302 1.542831 2.476459 2.570097 2.584473 2.421073 0.000000 3.089708 3.102523 4.608938 2.552096 3.585693 1.561319 4.103180 4.947737 2.546290 3.519135 0.000000 5.512846 4.506123 3.242429 4.442914 2.591430 4.931061 1.544918 2.985388 3.917703 3.209001 5.512831 0.000000 5.608717 4.493959 3.247763 4.451560 2.589481 4.991652 2.985108 1.545703 3.928820 3.221861 6.163878 2.544943 0.000000 6.291462 4.827957 3.814409 5.128042 3.027605 5.586097 2.553757 2.554934 4.392168 3.830802 6.458783 1.546233 1.546414 0.000000 3.134687 3.066459 4.684213 2.490889 3.662482 1.522048 4.933079 4.354181 2.546707 3.575261 2.551978 6.208467 5.763791 6.618775 0.000000 3.255206 4.441845 5.538872 3.342079 4.953338 2.579026 5.587944 6.246117 3.918737 4.582623 1.544243 6.931786 7.470029 7.883889 2.884636 0.000000 4.071807 4.606259 6.410851 4.063140 5.586074 3.043895 6.456467 6.626153 4.325444 5.367824 2.540125 7.861679 8.001855 8.603845 2.536876 1.544537 0.000000 3.803257 4.006217 5.857663 3.550796 4.938534 2.538395 6.087451 5.695578 3.702086 4.788132 2.876707 7.431775 7.117901 7.929308 1.357920 2.532559 1.515404 0.000000 1.490718 5.760635 3.180115 2.404132 4.473112 3.545599 5.644025 5.158336 4.603475 3.116771 4.425100 6.239337 5.808737 6.752973 3.691446 4.449568 4.926650 4.353917 0.000000 5.536509 2.731459 4.231145 4.227165 2.165898 4.001250 1.108485 2.823631 2.658500 3.487114 4.396083 2.188815 3.388748 2.831767 5.200656 5.937070 6.669326 6.297737 6.504975 0.000000 4.421685 3.419247 3.352871 3.389662 2.204833 3.507130 1.107489 3.525364 2.791807 2.743041 3.599105 2.190046 3.990006 3.514836 4.975805 5.032679 6.097781 5.983946 5.567353 1.784573 0.000000 4.619845 3.392381 3.357755 3.405254 2.199384 3.648899 3.525357 1.107661 2.817597 2.765053 5.097830 3.989581 2.190683 3.515831 3.949408 6.213578 6.401086 5.286073 4.694849 3.832149 4.369750 0.000000 5.633607 2.711034 4.234866 4.235223 2.164062 4.076972 2.826580 1.108319 2.675160 3.498719 5.213540 3.392291 2.189130 2.835022 4.639132 6.576483 6.837907 5.908773 6.076440 2.634255 3.834437 1.783677 0.000000 3.100412 3.561547 4.263791 2.644985 3.512839 2.187341 3.679968 5.028453 2.876572 3.334587 1.105568 4.979556 6.038797 6.125192 3.479091 2.195147 3.507080 3.927942 4.563880 4.105093 2.937694 5.352543 5.377799 0.000000 4.153832 2.690221 5.381557 3.425505 3.880963 2.164011 4.232024 5.140694 2.611135 4.213986 1.107675 5.743537 6.438467 6.630468 2.930991 2.181791 2.772053 3.141094 5.436386 4.240149 3.789573 5.374654 5.170251 1.788912 0.000000 6.356556 5.128651 4.203168 5.336928 3.536097 5.723964 2.170590 3.985582 4.691089 4.186814 6.080148 1.107432 3.509245 2.192681 7.071206 7.517769 8.530596 8.233265 7.189726 2.497611 2.509664 5.034096 4.210944 5.434692 6.211818 0.000000 5.057423 5.108342 2.565526 4.210410 2.875066 5.005754 2.177930 3.393686 4.290134 2.919162 5.599690 1.105571 2.819301 2.178181 6.300741 6.888162 7.911018 7.512301 5.690799 3.097036 2.502892 4.219437 4.069710 4.982836 6.027877 1.785373 0.000000 5.167444 5.098870 2.573701 4.221744 2.874875 5.069680 3.394753 2.179336 4.302482 2.935533 6.266855 2.819166 1.105839 2.177633 5.847649 7.451470 8.057650 7.191806 5.197587 4.067966 4.221831 2.503454 3.097780 6.080125 6.719387 3.834033 2.642689 0.000000 6.498891 5.110283 4.210525 5.349519 3.533713 5.813355 3.984950 2.171871 4.707029 4.203937 7.069983 3.509053 1.107482 2.192569 6.394570 8.354090 8.751082 7.744148 6.543404 4.206422 5.034065 2.511929 2.496887 7.036918 7.285638 4.356744 3.834410 1.785472 0.000000 7.016009 5.933235 4.319173 5.968215 4.033283 6.573532 3.511538 3.512586 5.456958 4.607968 7.438893 2.187244 2.187325 1.106543 7.610616 8.832484 9.606116 8.932164 7.371855 3.842471 4.353202 4.353930 3.845272 7.033368 7.665634 2.539949 2.495886 2.494458 2.539758 0.000000 6.998742 4.685633 4.748994 5.725856 3.430078 5.922360 2.835322 2.836697 4.542680 4.546226 6.735192 2.184824 2.184552 1.110414 6.896383 8.223554 8.854044 8.173989 7.538996 2.662108 3.843431 3.845235 2.666066 6.472885 6.725563 2.503155 3.093753 3.093110 2.502233 1.781995 0.000000 3.607463 3.242951 4.699620 2.860159 3.675162 2.235011 5.118043 3.962967 2.780374 3.673027 3.543314 6.258380 5.363395 6.413446 1.098281 3.973266 3.531400 2.134686 3.797763 5.364797 5.381660 3.329469 4.242932 4.383952 3.859847 7.204158 6.373448 5.462793 5.839159 7.375320 6.678144 0.000000 2.541650 5.062809 5.145679 3.081718 5.082758 2.820917 5.799929 6.367958 4.306230 4.376087 2.173191 6.994269 7.470172 7.959650 3.131808 1.104532 2.181367 2.900295 3.660752 6.330385 5.236665 6.261312 6.868288 2.529643 3.089518 7.639018 6.778282 7.288357 8.375175 8.832960 8.437559 4.122892 0.000000 4.120404 5.113454 6.322928 4.270074 5.728711 3.530520 6.129267 7.104938 4.708976 5.413573 2.179144 7.474695 8.289154 8.549633 3.941953 1.106164 2.187024 3.477356 5.379245 6.421977 5.428614 7.175322 7.382905 2.506487 2.528110 7.931353 7.445916 8.294817 9.213552 9.486562 8.853338 5.038715 1.784689 0.000000 4.495130 5.690270 7.091943 4.783614 6.536935 3.976692 7.448562 7.556663 5.352037 6.149502 3.497430 8.806744 8.899055 9.561102 3.338162 2.191983 1.107538 2.156952 5.170028 7.724941 7.055294 7.249001 7.831689 4.353531 3.826294 9.494013 8.771456 8.869695 9.640487 10.534972 9.867246 4.227559 2.454054 2.601678 0.000000 5.042156 4.609687 7.171755 4.842677 6.019641 3.610671 6.759071 7.034566 4.618408 6.048746 2.917274 8.242270 8.469091 8.977390 3.150084 2.192870 1.111278 2.149017 5.968562 6.799649 6.399348 6.887695 7.080675 3.890294 2.713645 8.830699 8.419633 8.652218 9.190924 10.021985 9.100594 4.090119 3.091642 2.449600 1.769807 0.000000 4.632207 4.730870 6.664457 4.443506 5.764611 3.524121 7.005619 6.315312 4.546894 5.637180 3.969842 8.318722 7.751811 8.682900 2.118282 3.524037 2.244132 1.099171 4.909988 7.171543 6.991216 5.762757 6.478998 5.026886 4.146073 9.160790 8.413492 7.833175 8.266002 9.679918 8.896857 2.441204 3.819121 4.390275 2.495922 2.677399 0.000000 2.054398 6.703962 4.020205 3.304013 5.481440 4.360787 6.551049 6.241951 5.558761 4.076910 4.980646 7.121478 6.842132 7.727495 4.450042 4.707715 5.212787 4.855639 1.101426 7.440417 6.351492 5.795530 7.162030 5.068999 6.042422 8.017865 6.491386 6.173033 7.590450 8.299093 8.547881 4.667006 3.748650 5.522521 5.244884 6.305442 5.358213 0.000000 2.142341 5.561836 3.788419 2.666740 4.607194 3.469553 5.964508 5.091461 4.524001 3.495072 4.536512 6.671548 5.911625 7.015286 3.171385 4.507817 4.633212 3.790815 1.104812 6.702937 6.013240 4.438174 5.916896 4.920352 5.439529 7.675587 6.260775 5.411735 6.523020 7.702545 7.706084 3.075581 3.858627 5.534143 4.854000 5.653543 4.155820 1.813874 0.000000 2.132071 6.001006 2.553215 2.691710 4.312892 4.048361 5.428688 4.818573 4.799067 2.880416 5.054020 5.762872 5.198317 6.165814 4.371102 5.322374 5.884764 5.230889 1.102515 6.364627 5.468678 4.385924 5.838283 5.052154 6.033558 6.739677 5.113561 4.442403 5.902073 6.662326 7.042147 4.313113 4.585356 6.235844 6.215301 6.883720 5.792574 1.812885 1.823422 0.000000 0.7038373 0.2751773 0.2387138 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= 227 227 227 227 227 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 11244 LenP2D= 36682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.21D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 226 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -862.978265779567 -862.850207607831 0.128058171736 -863.273662870061 -0.423455262230 -863.343157498086 -0.069494628025 -863.418667170056 -0.075509671970 -863.420763434331 -0.002096264275 -863.421429331783 -0.000665897452 -863.421483731677 -0.000054399894 -863.421490497167 -0.000006765490 -863.421527754348 -0.000037257181 -863.421528183676 -0.000000429328 -863.421528245953 -0.000000062277 -863.421528522636 -0.000000276683 -863.421528572020 -0.000000049384 -863.421528574660 -0.000000002639 -863.421528574854 -0.000000000194 -863.421528574864 -0.000000000011 -863.421528574919 -0.000000000055 -863.421528575 18 8.600399197759e+02 -5.176886151099e+03 1.871960335818e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.44343074e-01 2.12153367e-01 3.44384869e-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 8 8 8 7 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 0.009468049 0.017005447 -0.009745820 0.002612771 -0.077287816 0.005445723 -0.039480610 0.064905475 -0.020795034 -0.025183101 -0.032177283 -0.007420925 0.011104772 0.001338732 -0.003333720 -0.007272298 -0.002892227 0.007371319 -0.004810667 -0.006184976 -0.007306331 -0.004162837 -0.003926888 0.011218461 -0.004208767 0.082981640 -0.005120793 0.047654852 -0.063581298 0.027864821 0.001104436 -0.000724820 -0.008664570 -0.004148174 0.006372152 -0.007702421 -0.003382372 0.006873127 0.004932877 -0.006953439 0.002284547 -0.000277196 -0.012656892 0.001266016 -0.000742202 0.005905045 0.007248547 -0.004243435 0.007999210 -0.001738973 -0.007137669 0.019462244 -0.003872525 0.004053207 0.003692648 0.006823949 -0.008655915 0.000844991 0.001244759 0.001541573 0.001248086 0.000443258 -0.000522095 0.001060547 0.000457883 0.000305528 0.000249603 0.000207221 -0.001889867 -0.001224053 0.000487244 0.001313394 -0.000467995 0.001429089 0.002888152 -0.000260496 -0.001986560 -0.001104913 -0.000880641 -0.004159872 0.001453320 -0.000733136 -0.002764842 -0.000445234 0.000078001 -0.001242472 0.001613895 -0.000362032 0.000664901 -0.000014761 0.000731765 -0.002706707 0.000603249 -0.001168339 -0.000001397 0.006028785 0.000026507 -0.005390421 -0.000089427 0.000469898 -0.001562651 -0.000885596 -0.000198558 -0.000676902 0.000809446 0.000720133 0.000058806 -0.000268712 -0.000822112 -0.000315085 0.006821495 0.003416250 0.008486048 0.003254128 0.004283084 -0.001163604 0.006740274 -0.003756370 0.003778476 0.002106991 0.082981640 0.015969524 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -863.441322991537 -863.441346305916 -0.000023314379 -863.441345916696 0.000000389220 -863.441346498305 -0.000000581609 -863.441346552474 -0.000000054170 -863.441346560937 -0.000000008463 -863.441346561509 -0.000000000572 -863.441346561589 -0.000000000080 -863.441346561604 -0.000000000015 -863.441346562 9 8.591839982656e+02 -5.137510751569e+03 1.852809436482e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.815840 -18.775894 -18.739078 -14.075160 -10.001786 -10.001626 -9.970822 -9.942805 -9.934118 -9.915294 -9.911664 -9.907895 -9.906211 -9.905161 -9.903967 -9.897921 -9.886010 -9.885909 -9.885728 -1.004924 -0.973091 -0.937345 -0.841671 -0.766871 -0.753649 -0.693368 -0.687438 -0.683346 -0.672260 -0.638005 -0.594861 -0.579293 -0.559278 -0.549913 -0.524571 -0.505524 -0.498907 -0.476024 -0.456264 -0.443082 -0.429347 -0.427147 -0.410561 -0.400346 -0.397807 -0.392431 -0.391438 -0.379996 -0.374891 -0.366020 -0.362499 -0.357904 -0.353972 -0.344074 -0.343267 -0.334217 -0.330437 -0.320532 -0.312212 -0.301760 -0.299223 -0.296610 -0.284662 -0.277800 -0.275376 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2.048525 2.236399 2.504239 2.655793 2.587662 2.497456 2.710996 2.758202 2.945854 2.484541 2.584026 2.843453 2.841998 2.770285 2.756089 2.983546 2.943995 2.895109 2.941007 2.956477 2.955679 2.869830 2.885544 2.942972 3.106773 2.783530 2.738934 2.835873 2.622936 2.677713 2.682014 2.661620 2.837495 2.691595 2.774095 2.834300 2.742467 2.730556 2.856755 2.761900 2.791351 3.163276 2.830923 2.820834 3.193253 2.973979 3.160359 3.010011 3.756709 5.315252 5.201778 5.291293 57.411298 57.407169 57.400850 57.396200 57.413382 57.413171 57.412480 57.408091 57.390332 57.387023 57.389855 57.385049 57.384363 57.399929 57.387952 80.070195 105.842943 105.841406 105.840611 8.591839982656D+02 PT4793S 2018-03-30T16:19:06.000+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 O O O N 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 -0.232366 -0.098302 -0.176439 -0.135138 0.143222 0.189614 -0.481063 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223 224 225 226 227 228 229 230 231 232 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81584 -18.77589 -18.73908 -14.07516 -10.00179 -10.00163 -9.97082 -9.94281 -9.93412 -9.91529 -9.91166 -9.90789 -9.90621 -9.90516 -9.90397 -9.89792 -9.88601 -9.88591 -9.88573 -1.00492 -0.97309 -0.93735 -0.84167 -0.76687 -0.75365 -0.69337 -0.68744 -0.68335 -0.67226 -0.63800 -0.59486 -0.57929 -0.55928 -0.54991 -0.52457 -0.50552 -0.49891 -0.47602 -0.45626 -0.44308 -0.42935 -0.42715 -0.41056 -0.40035 -0.39781 -0.39243 -0.39144 -0.38000 -0.37489 -0.36602 -0.36250 -0.35790 -0.35397 -0.34407 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.13259 0.85907 0.96495 0.94759 1.21656 0.97105 1.15314 0.39818 0.19672 0.37572 1.13254 0.85909 0.98168 0.84804 1.34160 1.06567 0.95964 0.41329 0.19872 0.33897 1.13251 0.85916 0.97191 0.85945 1.22889 1.10715 1.04322 0.39505 0.27605 0.38332 1.15939 0.83077 0.83587 0.74382 0.92831 0.87833 1.18870 0.09105 0.09500 0.42010 1.17429 0.81382 0.71697 0.61179 0.87901 0.85043 0.87943 -0.04169 -0.03899 0.02179 1.17438 0.81377 0.73209 0.58880 0.89742 0.75946 0.90707 -0.05828 -0.07787 0.01087 1.17431 0.81412 0.72312 0.66272 0.87163 0.91043 0.86702 0.09681 0.19534 0.13816 1.17431 0.81413 0.72276 0.66137 0.86861 0.92738 0.85578 0.09361 0.20340 0.13457 1.17467 0.81358 0.78666 0.44203 0.92687 0.86179 0.65234 0.08350 0.08962 0.16274 1.17453 0.81394 0.78623 0.26322 0.83678 0.90420 0.74912 0.08553 0.09732 0.17484 1.17429 0.81415 0.72261 0.65784 0.87569 0.92415 0.86206 0.09954 0.18470 0.15119 1.17427 0.81423 0.72110 0.64279 0.85185 0.92613 0.88510 0.07688 0.19389 0.12615 1.17428 0.81423 0.72096 0.64322 0.85412 0.91688 0.89115 0.08341 0.18887 0.12555 1.17430 0.81428 0.72310 0.62677 0.89211 0.90702 0.85456 0.15483 0.18632 0.06180 1.17440 0.81402 0.74869 0.49898 0.91481 0.79343 0.89172 0.00755 0.25715 0.11843 1.17427 0.81423 0.72199 0.64124 0.84976 0.92846 0.88632 0.07714 0.19905 0.14922 1.17426 0.81426 0.72516 0.64415 0.90203 0.91494 0.85865 0.17017 0.19524 0.04436 1.17448 0.81413 0.75608 0.53234 0.92501 0.73273 0.91267 0.04867 0.23291 0.04960 1.17439 0.81427 0.75257 0.68866 0.98701 0.81072 0.82558 0.20592 0.12043 0.12612 0.51077 0.25611 0.51434 0.27830 0.51444 0.28393 0.51055 0.25817 0.51286 0.26534 0.51023 0.25352 0.51420 0.28974 0.51053 0.24094 0.51068 0.24434 0.51434 0.29047 0.51518 0.27785 0.51351 0.29955 0.51494 0.25577 0.51143 0.24384 0.51427 0.27480 0.51181 0.26860 0.50826 0.26927 0.51505 0.28085 0.51190 0.25924 0.51243 0.26188 0.50872 0.22575 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 O O O N 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 -0.215571 -0.139240 -0.256717 -0.171366 0.133149 0.252290 -0.453658 -0.455911 0.006201 0.114291 -0.466221 -0.412398 -0.412665 -0.395095 -0.219174 -0.441687 -0.443217 -0.178620 -0.505682 0.233115 0.207360 0.201636 0.231285 0.221801 0.236253 0.196053 0.248534 0.244981 0.195190 0.206963 0.186933 0.229291 0.244727 0.210928 0.219593 0.222468 0.204100 0.228858 0.225691 0.265531 0.00000 8.99815880e-01 4.36657822e-02 3.81111389e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2871 0.1110 0.9687 2.4863 -101.9842 -122.5284 -109.1103 5.5049 0.4763 8.0881 9.2234 -11.3207 2.0973 5.5049 0.4763 8.0881 31.1839 42.4945 -5.1043 22.1165 -13.6740 1.4424 3.7381 -0.8589 0.4701 3.6128 -4337.1645 -1343.7028 -724.7159 -9.7917 41.3181 93.6653 41.2540 34.8694 -10.3091 -969.2267 -853.6720 -360.4126 4.4141 5.1118 2.4195 0 -863.4413466 8.269E-9 2.917E-5 6.8573768,-8.4166752,1.5592984,4.0927703,0.3541518,6.0133089 C01 [X(C15H21N1O3)] 0.8998159 0.0436658 0.3811114 @ 0.000060463 0.000069474 0.000013011 0.000009372 -0.000009333 0.000002619 0.000049444 -0.000104985 0.000008389 -0.000118965 -0.000110377 -0.000009629 0.000056932 -0.000019052 0.000072212 0.000040816 0.000012318 0.000068056 -0.000038853 -0.000009502 -0.000055220 -0.000045233 -0.000006371 0.000000794 -0.000050046 0.000025410 -0.000022741 -0.000016902 0.000122745 -0.000051387 -0.000016833 -0.000015995 -0.000018612 0.000026887 -0.000012731 0.000026772 0.000007744 -0.000021608 0.000003354 0.000005023 -0.000008529 0.000003970 -0.000004708 0.000006932 -0.000034863 0.000011464 -0.000004974 0.000012729 -0.000008648 -0.000002671 0.000026245 -0.000001157 0.000003707 -0.000000174 -0.000000809 -0.000012844 0.000025193 0.000008879 -0.000000657 0.000009643 0.000005382 0.000004347 -0.000001288 0.000001545 -0.000005103 -0.000005018 0.000007802 -0.000000503 0.000000011 0.000004660 0.000004285 0.000000765 0.000015195 0.000002700 -0.000010734 0.000003381 0.000000991 -0.000007876 0.000001983 0.000007060 -0.000009034 -0.000003269 -0.000001487 0.000003004 -0.000004697 0.000002972 -0.000002563 -0.000001551 -0.000002636 -0.000011887 -0.000001774 -0.000000854 -0.000005392 -0.000011480 0.000010072 -0.000000496 -0.000004974 0.000014129 0.000001917 -0.000000204 0.000010121 -0.000001752 0.000002856 0.000002221 -0.000002965 0.000004643 0.000007447 -0.000007261 -0.000001909 0.000005158 0.000005486 0.000005985 0.000028050 0.000002692 -0.000002493 0.000007724 -0.000016274 0.000004047 0.000002346 -0.000011694 242.16539999999986 AuxInfo=1/0/N:19,14,17,12,13,18,16,7,8,15,11,9,10,5,6,4,2,3,1/E:(4,5)(8,9)/CRV:6.3,10.3,12.3,13.3,17.1,18.1/rA:40OO1O1NCCCCC3C3CCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s5;s5;s2s5s6;s3s4s5;s6;s7;s8;s12s13;s6;s11;s16;s15s17;s1;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000283063 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.16539999999986 0 1 AuxInfo=1/0/N:19,14,17,12,13,18,16,7,8,15,11,9,10,5,6,4,2,3,1/E:(4,5)(8,9)/CRV:6.3,10.3,12.3,13.3,17.1,18.1/rA:40OO1O1NCCCCC3C3CCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s5;s5;s2s5s6;s3s4s5;s6;s7;s8;s12s13;s6;s11;s16;s15s17;s1;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19495.inp" -scrdir="/scratch/" chk=000283063-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 000283063 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 16 16 16 14 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 15.9949146 15.9949146 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 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000331 0.000059 0.088406 0.027222 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.863952e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1562.0759485069 232 540 232 71 71 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 40 40 40 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 0 242.16539999999986 AuxInfo=1/0/N:19,14,17,12,13,18,16,7,8,15,11,9,10,5,6,4,2,3,1/E:(4,5)(8,9)/CRV:6.3,10.3,12.3,13.3,17.1,18.1/rA:40OO1O1NCCCCC3C3CCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s5;s5;s2s5s6;s3s4s5;s6;s7;s8;s12s13;s6;s11;s16;s15s17;s1;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.865488 0.000000 2.884597 4.845418 0.000000 1.435256 3.534194 2.357478 0.000000 3.739650 2.475866 2.524453 2.362086 0.000000 2.517111 2.479536 3.672977 1.491770 2.560372 0.000000 4.704634 3.085475 3.188206 3.480231 1.569141 3.612846 0.000000 4.815466 3.067173 3.192114 3.489438 1.564683 3.694116 2.563408 0.000000 3.700604 1.250737 3.660022 2.321518 1.535173 1.561354 2.527233 2.543477 0.000000 2.469442 3.636896 1.264067 1.392301 1.542831 2.476459 2.570098 2.584473 2.421073 0.000000 3.089708 3.102523 4.608938 2.552096 3.585693 1.561319 4.103180 4.947736 2.546290 3.519134 0.000000 5.512845 4.506123 3.242428 4.442913 2.591430 4.931060 1.544918 2.985389 3.917703 3.209001 5.512831 0.000000 5.608717 4.493959 3.247763 4.451560 2.589481 4.991651 2.985108 1.545703 3.928820 3.221862 6.163878 2.544943 0.000000 6.291462 4.827958 3.814409 5.128042 3.027605 5.586096 2.553757 2.554934 4.392168 3.830802 6.458783 1.546233 1.546414 0.000000 3.134688 3.066459 4.684213 2.490889 3.662482 1.522049 4.933080 4.354181 2.546707 3.575261 2.551979 6.208467 5.763792 6.618776 0.000000 3.255206 4.441845 5.538873 3.342079 4.953339 2.579026 5.587944 6.246117 3.918737 4.582622 1.544243 6.931786 7.470030 7.883889 2.884635 0.000000 4.071807 4.606259 6.410851 4.063140 5.586074 3.043896 6.456467 6.626153 4.325444 5.367824 2.540126 7.861679 8.001855 8.603846 2.536877 1.544537 0.000000 3.803257 4.006217 5.857663 3.550795 4.938534 2.538396 6.087451 5.695577 3.702086 4.788132 2.876707 7.431774 7.117901 7.929308 1.357919 2.532559 1.515405 0.000000 1.490719 5.760635 3.180115 2.404132 4.473112 3.545599 5.644025 5.158335 4.603475 3.116771 4.425100 6.239336 5.808737 6.752973 3.691446 4.449568 4.926650 4.353917 0.000000 5.536509 2.731460 4.231144 4.227165 2.165898 4.001250 1.108484 2.823631 2.658500 3.487114 4.396082 2.188814 3.388748 2.831767 5.200657 5.937070 6.669326 6.297737 6.504975 0.000000 4.421685 3.419247 3.352871 3.389661 2.204833 3.507130 1.107489 3.525365 2.791807 2.743041 3.599105 2.190046 3.990006 3.514836 4.975805 5.032679 6.097781 5.983946 5.567353 1.784573 0.000000 4.619845 3.392382 3.357755 3.405255 2.199384 3.648898 3.525358 1.107660 2.817598 2.765054 5.097830 3.989582 2.190683 3.515831 3.949408 6.213578 6.401086 5.286073 4.694849 3.832149 4.369750 0.000000 5.633607 2.711034 4.234866 4.235224 2.164062 4.076971 2.826580 1.108319 2.675160 3.498720 5.213540 3.392290 2.189131 2.835022 4.639133 6.576483 6.837907 5.908773 6.076440 2.634255 3.834436 1.783677 0.000000 3.100411 3.561548 4.263791 2.644985 3.512840 2.187341 3.679968 5.028454 2.876572 3.334587 1.105568 4.979556 6.038798 6.125192 3.479092 2.195147 3.507080 3.927942 4.563879 4.105093 2.937694 5.352544 5.377800 0.000000 4.153832 2.690221 5.381557 3.425504 3.880964 2.164011 4.232025 5.140694 2.611135 4.213986 1.107676 5.743537 6.438468 6.630468 2.930991 2.181791 2.772053 3.141093 5.436386 4.240150 3.789573 5.374655 5.170251 1.788913 0.000000 6.356556 5.128652 4.203168 5.336928 3.536097 5.723964 2.170590 3.985583 4.691090 4.186814 6.080147 1.107433 3.509245 2.192681 7.071207 7.517770 8.530596 8.233265 7.189726 2.497611 2.509664 5.034096 4.210944 5.434692 6.211819 0.000000 5.057424 5.108343 2.565526 4.210411 2.875066 5.005754 2.177930 3.393686 4.290135 2.919163 5.599690 1.105570 2.819301 2.178181 6.300741 6.888163 7.911018 7.512301 5.690799 3.097036 2.502892 4.219438 4.069710 4.982837 6.027878 1.785373 0.000000 5.167445 5.098870 2.573701 4.221744 2.874875 5.069680 3.394753 2.179336 4.302483 2.935534 6.266855 2.819165 1.105839 2.177633 5.847649 7.451470 8.057651 7.191806 5.197587 4.067966 4.221831 2.503454 3.097780 6.080125 6.719387 3.834033 2.642690 0.000000 6.498892 5.110283 4.210525 5.349519 3.533713 5.813354 3.984951 2.171872 4.707029 4.203937 7.069983 3.509053 1.107482 2.192569 6.394570 8.354090 8.751082 7.744147 6.543403 4.206422 5.034066 2.511929 2.496887 7.036918 7.285638 4.356744 3.834410 1.785472 0.000000 7.016008 5.933235 4.319172 5.968215 4.033282 6.573531 3.511537 3.512586 5.456958 4.607968 7.438893 2.187244 2.187325 1.106543 7.610616 8.832484 9.606116 8.932164 7.371854 3.842471 4.353202 4.353930 3.845272 7.033368 7.665635 2.539949 2.495886 2.494457 2.539758 0.000000 6.998742 4.685633 4.748994 5.725856 3.430078 5.922359 2.835321 2.836697 4.542680 4.546226 6.735192 2.184824 2.184552 1.110414 6.896383 8.223554 8.854044 8.173988 7.538996 2.662108 3.843431 3.845235 2.666065 6.472885 6.725563 2.503156 3.093753 3.093110 2.502233 1.781996 0.000000 3.607463 3.242951 4.699620 2.860159 3.675162 2.235012 5.118043 3.962966 2.780374 3.673026 3.543314 6.258380 5.363395 6.413446 1.098282 3.973266 3.531401 2.134686 3.797763 5.364797 5.381659 3.329469 4.242932 4.383952 3.859847 7.204158 6.373448 5.462793 5.839159 7.375320 6.678144 0.000000 2.541650 5.062809 5.145680 3.081719 5.082758 2.820917 5.799929 6.367958 4.306230 4.376087 2.173191 6.994270 7.470173 7.959650 3.131808 1.104532 2.181367 2.900295 3.660753 6.330385 5.236665 6.261313 6.868289 2.529643 3.089518 7.639019 6.778282 7.288358 8.375176 8.832960 8.437559 4.122893 0.000000 4.120403 5.113454 6.322928 4.270074 5.728710 3.530520 6.129267 7.104938 4.708976 5.413572 2.179144 7.474695 8.289154 8.549632 3.941954 1.106164 2.187024 3.477356 5.379244 6.421977 5.428613 7.175322 7.382905 2.506486 2.528110 7.931352 7.445916 8.294817 9.213551 9.486562 8.853337 5.038715 1.784689 0.000000 4.495131 5.690270 7.091944 4.783614 6.536936 3.976693 7.448562 7.556663 5.352036 6.149502 3.497430 8.806744 8.899055 9.561103 3.338162 2.191983 1.107539 2.156952 5.170028 7.724942 7.055294 7.249001 7.831689 4.353531 3.826294 9.494014 8.771457 8.869696 9.640487 10.534972 9.867246 4.227560 2.454054 2.601679 0.000000 5.042156 4.609687 7.171755 4.842677 6.019641 3.610671 6.759071 7.034566 4.618408 6.048746 2.917274 8.242269 8.469092 8.977390 3.150084 2.192869 1.111277 2.149018 5.968562 6.799649 6.399347 6.887695 7.080675 3.890293 2.713645 8.830699 8.419633 8.652218 9.190924 10.021985 9.100594 4.090119 3.091641 2.449600 1.769807 0.000000 4.632207 4.730870 6.664457 4.443506 5.764611 3.524122 7.005619 6.315311 4.546893 5.637180 3.969843 8.318722 7.751811 8.682900 2.118282 3.524036 2.244133 1.099171 4.909988 7.171543 6.991215 5.762756 6.478998 5.026886 4.146072 9.160790 8.413493 7.833175 8.266002 9.679918 8.896857 2.441204 3.819121 4.390275 2.495923 2.677399 0.000000 2.054399 6.703962 4.020205 3.304013 5.481440 4.360787 6.551049 6.241951 5.558761 4.076910 4.980646 7.121478 6.842132 7.727494 4.450042 4.707715 5.212788 4.855639 1.101426 7.440417 6.351492 5.795530 7.162030 5.068998 6.042422 8.017865 6.491387 6.173033 7.590449 8.299093 8.547881 4.667006 3.748651 5.522520 5.244885 6.305442 5.358213 0.000000 2.142342 5.561836 3.788420 2.666741 4.607194 3.469553 5.964508 5.091461 4.524001 3.495072 4.536513 6.671548 5.911625 7.015286 3.171386 4.507817 4.633213 3.790816 1.104812 6.702937 6.013240 4.438174 5.916896 4.920353 5.439530 7.675587 6.260776 5.411735 6.523019 7.702545 7.706084 3.075581 3.858628 5.534144 4.854000 5.653543 4.155820 1.813874 0.000000 2.132072 6.001006 2.553215 2.691711 4.312892 4.048361 5.428688 4.818572 4.799067 2.880416 5.054019 5.762872 5.198317 6.165814 4.371102 5.322374 5.884765 5.230889 1.102515 6.364627 5.468678 4.385925 5.838283 5.052154 6.033558 6.739677 5.113562 4.442403 5.902073 6.662325 7.042147 4.313113 4.585356 6.235844 6.215301 6.883719 5.792574 1.812885 1.823422 0.000000 C15H21NO3 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 0 242.16539999999986 AuxInfo=1/0/N:19,14,17,12,13,18,16,7,8,15,11,9,10,5,6,4,2,3,1/E:(4,5)(8,9)/CRV:6.3,10.3,12.3,13.3,17.1,18.1/rA:40OO1O1NCCCCC3C3CCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s5;s5;s2s5s6;s3s4s5;s6;s7;s8;s12s13;s6;s11;s16;s15s17;s1;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7038372 0.2751773 0.2387138 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= 12246 NPrTT= 61887 LenC2= 11244 LenP2D= 36682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.21D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 226 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -862.985540745835 -862.630415829953 0.355124915882 -863.261181700706 -0.630765870753 -863.386504845749 -0.125323145043 -863.423968271003 -0.037463425254 -863.439131796467 -0.015163525463 -863.440906713435 -0.001774916969 -863.440997866575 -0.000091153139 -863.441004289521 -0.000006422947 -863.441324961586 -0.000320672064 -863.441323820725 0.000001140861 -863.441325780728 -0.000001960003 -863.441325851792 -0.000000071064 -863.441325993662 -0.000000141870 -863.441326004038 -0.000000010376 -863.441326004355 -0.000000000317 -863.441326004487 -0.000000000133 -863.441326004526 -0.000000000039 -863.441326005 18 8.591841072487e+02 -5.137510828697e+03 1.852809446937e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 939524096 MDV= 574070917 LenX= 574070917 LenY= 574016652 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= 27028 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606179. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 2.95D+02 7.15D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.03D+02 2.06D+00. 120 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 2.36D-01 4.57D-02. 120 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 9.69D-05 6.38D-04. 68 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 1.31D-08 1.04D-05. 5 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 1.23D-12 1.69D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 7.57D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 555 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.006 -4.666 154.073 1.918 0.251 138.377 353.131 -22.590 291.284 3.511 -12.097 231.839 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3779.200S 2018-03-30T16:35:03.000+02:00 -18.81584 -18.77589 -18.73907 -14.07516 -10.00178 -10.00163 -9.97082 -9.94280 -9.93411 -9.91529 -9.91166 -9.90790 -9.90621 -9.90517 -9.90396 -9.89792 -9.88601 -9.88591 -9.88573 -1.00492 -0.97309 -0.93734 -0.84167 -0.76687 -0.75365 -0.69337 -0.68744 -0.68335 -0.67226 -0.63800 -0.59486 -0.57929 -0.55928 -0.54991 -0.52457 -0.50552 -0.49891 -0.47602 -0.45626 -0.44308 -0.42935 -0.42715 -0.41056 -0.40034 -0.39781 -0.39243 -0.39144 -0.37999 -0.37489 -0.36602 -0.36250 -0.35790 -0.35397 -0.34407 -0.34327 -0.33422 -0.33044 -0.32053 -0.31221 -0.30176 -0.29922 -0.29661 -0.28466 -0.27780 -0.27538 -0.26283 -0.24772 -0.23647 -0.21801 -0.20447 -0.19834 -0.08599 -0.03701 -0.02577 0.00096 0.07496 0.07900 0.08840 0.09329 0.09970 0.10625 0.10760 0.10964 0.11424 0.11809 0.12240 0.12677 0.13771 0.14440 0.14640 0.15217 0.16015 0.16233 0.16612 0.17154 0.17692 0.17925 0.18311 0.18793 0.18903 0.19411 0.19522 0.19624 0.20232 0.20393 0.20947 0.21752 0.22161 0.22678 0.23739 0.23920 0.25234 0.26070 0.26486 0.27341 0.27869 0.28442 0.28670 0.30020 0.30828 0.31371 0.31882 0.32048 0.33066 0.33741 0.34152 0.35134 0.35390 0.36029 0.36917 0.37393 0.37698 0.38986 0.39277 0.40250 0.42286 0.43394 0.43955 0.45224 0.45935 0.46335 0.46665 0.47303 0.48122 0.48794 0.50099 0.50835 0.51952 0.52381 0.53634 0.54092 0.55593 0.55971 0.59113 0.61772 0.61972 0.65322 0.66206 0.66503 0.68263 0.71344 0.71960 0.75933 0.76194 0.80771 0.82371 0.83729 0.84357 0.84798 0.87237 0.87648 0.88709 0.89500 0.90853 0.91715 0.93703 0.95255 0.97419 0.97896 0.98862 1.00046 1.00738 1.02560 1.02993 1.04068 1.04426 1.07009 1.10212 1.11328 1.12257 1.12451 1.13315 1.13462 1.13830 1.17200 1.17276 1.19026 1.19476 1.19978 1.21929 1.23048 1.25125 1.29120 1.31359 1.37466 1.40255 1.42391 1.47687 1.47824 1.53587 1.70623 1.73974 1.78174 22.38293 22.45925 22.50644 22.51898 22.54908 22.57387 22.61052 22.63257 22.64272 22.65781 22.67785 22.68698 22.69838 22.71869 22.72116 31.48967 41.50433 41.55356 41.59307 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 O O O N 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 -0.215571 -0.139260 -0.256701 -0.171468 0.133286 0.252576 -0.453947 -0.455815 0.006223 0.114205 -0.466336 -0.412282 -0.412843 -0.395001 -0.219231 -0.441690 -0.443223 -0.178618 -0.505659 0.233176 0.207399 0.201620 0.231267 0.221810 0.236261 0.196046 0.248501 0.245011 0.195215 0.206953 0.186910 0.229309 0.244718 0.210934 0.219594 0.222466 0.204097 0.228848 0.225691 0.265530 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 O O O N C C C C C C C C C C C C C C C -0.215571 -0.139260 -0.256701 -0.171468 0.133286 0.252576 -0.013372 -0.022927 0.006223 0.114205 -0.008265 0.032266 0.027383 -0.001139 0.010078 0.013961 -0.001163 0.025479 0.214410 0.00000 8.94106558e-01 5.64817998e-02 3.92632518e-01 2.24006163e+02 -4.66551733e+00 1.54072561e+02 1.91782451e+00 2.50661544e-01 1.38377075e+02 -5.8833 -0.0005 0.0004 0.0007 13.4927 16.2954 36.1459 52.3370 59.1028 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.4760 52.3200 59.0489 78.4481 94.8959 112.6070 146.2446 153.3333 188.2863 204.2177 220.1263 231.2487 243.4941 254.8319 276.5974 287.2540 312.5742 337.7074 354.4443 392.8227 419.9236 435.3882 453.4415 472.4796 497.1276 533.8742 554.4036 590.2881 660.5852 693.6221 697.6127 727.6062 769.4810 779.3831 788.7326 818.6983 841.5919 854.3228 870.9413 884.3672 904.8370 921.1681 936.3761 939.6294 952.9962 963.7983 976.9807 984.6510 1020.1647 1050.2023 1055.8268 1070.6161 1087.7607 1102.2731 1102.6618 1103.1819 1122.8805 1144.6968 1153.7654 1162.4018 1169.2855 1178.0570 1187.5516 1219.3079 1238.9181 1259.2646 1264.2602 1266.0334 1270.9586 1298.5546 1316.0385 1329.1793 1337.8364 1338.7908 1342.3121 1345.6348 1351.8415 1359.9733 1382.2417 1408.8702 1442.3683 1449.3551 1457.1349 1459.8730 1460.9413 1463.4231 1470.7366 1471.4675 1476.1514 1479.6859 1611.6010 1662.5421 1670.5704 2956.4262 2964.3029 2973.3247 2975.3431 2985.9993 2988.3903 2990.1077 2992.2715 3002.6541 3018.0645 3031.3095 3032.6890 3035.1765 3053.3358 3054.6704 3062.2125 3071.2056 3094.3357 3098.4220 3125.6965 3127.4018 4.9183 4.9222 3.2049 3.1870 3.3826 3.1297 3.7671 4.3240 1.3564 2.7077 4.1399 2.3565 2.3581 2.4992 2.6321 5.8594 5.4349 3.1282 1.8236 4.7442 2.7181 3.1750 2.9001 4.1961 2.0401 6.4467 3.3889 4.1934 1.9304 7.3288 4.4487 2.0243 2.9113 3.5939 1.5072 2.1462 3.0795 2.3953 1.9538 2.9673 2.6298 3.1408 2.1733 1.5287 2.2789 2.3005 1.3560 3.1010 3.9667 2.2537 2.0219 2.4421 1.7565 1.6854 1.3522 1.5769 2.5572 1.5517 1.8069 2.7217 1.5446 1.9407 1.9689 1.7513 1.4058 2.9334 1.3628 1.2750 1.2064 2.0129 1.3017 1.3319 1.3559 1.4277 1.5781 1.4007 1.3938 1.4195 1.5312 1.1439 1.0554 1.0886 1.0832 1.0835 1.0821 1.0907 1.0860 1.0847 1.0963 1.0549 10.3672 8.2007 9.5281 1.0649 1.0634 1.0586 1.0594 1.0286 1.0601 1.0622 1.0635 1.0661 1.0903 1.1023 1.0975 1.1021 1.1016 1.1022 1.1018 1.1025 1.0839 1.1050 1.0991 1.1046 0.0027 0.0079 0.0066 0.0116 0.0179 0.0234 0.0475 0.0599 0.0283 0.0665 0.1182 0.0742 0.0824 0.0956 0.1186 0.2849 0.3129 0.2102 0.1350 0.4313 0.2824 0.3546 0.3513 0.5519 0.2971 1.0826 0.6137 0.8609 0.4963 2.0775 1.2756 0.6314 1.0156 1.2862 0.5524 0.8475 1.2851 1.0300 0.8732 1.3674 1.2686 1.5703 1.1227 0.7952 1.2194 1.2590 0.7626 1.7714 2.4323 1.4645 1.3280 1.6492 1.2245 1.2065 0.9687 1.1307 1.8997 1.1979 1.4172 2.1667 1.2442 1.5869 1.6360 1.5341 1.2714 2.7407 1.2834 1.2041 1.1482 1.9998 1.3283 1.3864 1.4298 1.5077 1.6753 1.4943 1.5007 1.5468 1.7236 1.3378 1.2937 1.3473 1.3551 1.3605 1.3608 1.3762 1.3841 1.3838 1.4075 1.3608 15.8644 13.3551 15.6670 5.4840 5.5053 5.5138 5.5255 5.4036 5.5779 5.5953 5.6104 5.6632 5.8514 5.9678 5.9471 5.9817 6.0510 6.0596 6.0870 6.1272 6.1145 6.2503 6.3269 6.3655 1.8939 1.8693 0.9737 3.7237 0.8636 0.5098 0.0285 2.3838 1.0401 5.4796 0.8818 1.3637 3.0606 3.0844 2.1924 8.3257 7.0708 0.5682 0.6250 3.2491 1.2269 0.3276 2.1017 4.8575 10.5579 2.1158 18.8713 3.7938 19.0230 2.9276 3.0522 10.0800 9.9225 16.0024 0.4921 6.5587 0.5411 2.8854 11.4437 8.2027 5.5306 27.5506 26.7420 14.6328 10.4638 44.5821 4.5156 28.3739 31.9592 1.6974 0.2959 1.4600 2.7156 0.6116 3.7489 1.4110 18.8132 0.7002 39.7210 2.8692 21.5279 53.6459 5.0702 3.8832 27.8876 54.0591 2.1379 0.7960 2.8372 75.2543 0.6713 0.6821 1.2496 0.4091 2.9938 1.3992 0.1237 1.1381 3.2893 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