Gaussian 09 GINC-KIMIK2132 CBGUSER 000073614 EM64L-G09RevD.01 7-Jun-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 274.1641999999998 0 1 AuxInfo=1/0/N:19,20,21,13,10,12,9,14,16,17,11,8,7,18,15,6,4,1,5,3,2/E:(1,2)/CRV:4.3,11.3,14.3,19.1/rA:46OOOOO1NCCCCC3CC3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s6;s8s9;s7;s6;s11s12;s2s11;s3;s15;s4s15;s2s5s15;s16;s16;s17;s7;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s1;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16479.inp" -scrdir="/scratch/" chk=000073614.chk nprocshared=8 mem=31GB #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 000073614 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 16 16 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 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 (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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 16 17 17 19 19 19 20 20 20 21 21 21 8 33 14 18 15 45 17 46 18 7 9 12 8 11 22 10 23 10 24 25 26 27 13 14 13 28 29 30 31 32 16 17 18 19 20 34 21 35 36 37 38 39 40 41 42 43 44 1.4232 0.9712 1.431 1.3643 1.437 0.9727 1.4328 0.9725 1.2257 1.4947 1.4674 1.4774 1.5332 1.4949 1.0975 1.5213 1.0954 1.5207 1.0974 1.094 1.0967 1.0943 1.3358 1.4849 1.493 1.0952 1.0955 1.0805 1.0945 1.0964 1.5584 1.5501 1.5338 1.5314 1.5379 1.0973 1.527 1.0956 1.0946 1.0956 1.094 1.0959 1.0946 1.0944 1.096 1.0931 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 14 15 17 7 7 9 6 6 6 8 8 11 1 1 1 7 7 10 6 6 6 10 10 24 8 8 8 9 9 26 7 7 13 6 6 6 13 13 28 11 11 12 2 2 2 11 11 31 3 3 3 16 16 17 15 15 15 19 19 20 4 4 4 15 15 21 2 2 5 16 16 16 36 36 37 16 16 16 39 39 40 17 17 17 42 42 43 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 33 18 45 46 9 12 12 8 11 22 11 22 22 7 10 23 10 23 23 10 24 25 24 25 25 9 26 27 26 27 27 13 14 14 13 28 29 28 29 29 12 30 30 11 31 32 31 32 32 16 17 18 17 18 18 19 20 34 20 34 34 15 21 35 21 35 35 5 15 15 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 107.8828 115.7244 107.8577 107.5731 107.8752 106.6161 113.2476 106.0386 106.1701 106.5852 118.5678 109.1693 109.5961 113.0267 109.5188 108.078 103.4842 112.099 110.5824 103.8137 112.3293 111.4005 108.8891 111.9351 108.4429 102.6163 110.3998 112.9958 110.0688 111.4944 109.1308 109.9986 122.6228 127.3383 106.167 109.1653 113.3676 109.7711 110.3832 107.9564 111.0421 125.3749 123.5673 110.2492 108.4402 109.7551 110.5933 109.3296 108.4436 106.31 107.837 104.7695 114.6252 111.744 110.8841 114.8549 112.5996 107.828 109.2039 107.258 104.4232 108.4515 107.4855 107.1642 114.0698 110.8798 108.5161 125.1377 110.7576 124.1041 111.6422 110.5932 111.2156 107.5414 108.3211 107.35 110.4264 111.5662 111.8379 107.4704 106.9857 108.3446 110.287 111.9502 111.3845 107.6735 106.3525 108.9692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 33 33 33 18 18 18 14 14 45 45 45 46 46 46 9 9 9 12 12 12 7 7 7 12 12 12 7 7 7 9 9 9 6 6 6 11 11 11 22 22 22 6 6 8 8 22 22 1 1 1 7 7 7 23 23 23 6 6 6 24 24 24 25 25 25 7 7 14 14 7 7 7 13 13 13 6 6 28 28 29 29 3 3 3 17 17 17 18 18 18 3 3 3 16 16 16 18 18 18 3 3 16 16 17 17 15 15 15 20 20 20 34 34 34 15 15 15 19 19 19 34 34 34 4 4 4 15 15 15 35 35 35 1 1 1 2 2 2 2 2 3 3 3 4 4 4 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 8 8 8 14 14 14 18 18 15 15 15 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 7 10 23 11 31 32 5 15 16 17 18 15 21 35 8 11 22 8 11 22 10 24 25 10 24 25 13 28 29 13 28 29 1 10 23 1 10 23 1 10 23 13 14 13 14 13 14 9 26 27 9 26 27 9 26 27 8 26 27 8 26 27 8 26 27 12 30 12 30 2 31 32 2 31 32 11 30 11 30 11 30 19 20 34 19 20 34 19 20 34 4 21 35 4 21 35 4 21 35 2 5 2 5 2 5 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 80.3949 -164.8033 -44.2678 179.9975 -58.791 59.5096 0.0043 179.7099 173.9609 50.5781 -67.5932 -175.9948 60.2331 -56.2398 -5.7819 121.1896 -122.0205 -127.7226 -0.7512 116.0388 28.5021 -88.9749 149.1346 146.2486 28.7716 -93.1189 0.7721 -117.497 122.1243 -117.7059 124.0249 3.6462 99.2178 -19.1578 -138.3374 -19.8906 -138.2663 102.5542 -146.3023 95.322 -23.8575 0.4489 178.2933 119.4891 -62.6665 -114.3035 63.5408 -84.7792 157.9364 35.4115 36.003 -81.2813 156.1937 156.2214 38.937 -83.5879 -40.0622 77.4575 -161.2869 79.7821 -162.6982 -41.4426 -160.3334 -42.8137 78.4419 0.0429 178.6393 -177.6735 0.9228 152.8774 32.9582 -86.3794 -29.6706 -149.5898 91.0726 -0.5233 -179.1498 117.3442 -61.2822 -123.7712 57.6024 174.808 48.9711 -65.6917 -66.166 167.9971 53.3343 61.0626 -64.7743 -179.4371 -57.5766 62.156 -174.9796 -175.7423 -56.0097 66.8548 56.591 176.3236 -60.8119 155.591 -24.6998 -89.7114 89.9978 39.5099 -140.7808 -65.8604 174.4387 55.257 61.7162 -57.9847 -177.1664 174.3228 54.6219 -64.5597 -176.4793 64.0703 -57.4617 54.6846 -64.7658 173.7021 -59.7695 -179.2199 59.2481 -53.4604 -173.3245 64.3865 -173.7355 66.4004 -55.8887 62.1216 -57.7425 179.9684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 15576 NPrTT= 78331 LenC2= 13683 LenP2D= 42902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.63D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00103 0.00249 0.00266 0.00345 0.00393 0.00432 0.00617 0.00668 0.00776 0.01025 0.01053 0.01105 0.01340 0.01528 0.01730 0.01969 0.02417 0.02801 0.03115 0.03343 0.03930 0.04210 0.04375 0.04588 0.04770 0.04964 0.05252 0.05258 0.05363 0.05380 0.05494 0.05563 0.05570 0.05606 0.05649 0.05738 0.05896 0.06004 0.06149 0.06528 0.06647 0.06801 0.06930 0.07034 0.07059 0.07297 0.07312 0.07719 0.08135 0.08513 0.08749 0.09096 0.10100 0.10941 0.11339 0.13920 0.14696 0.15253 0.15766 0.15921 0.15976 0.15985 0.15991 0.16011 0.16019 0.16050 0.16071 0.16201 0.16250 0.16823 0.17087 0.17642 0.17967 0.18300 0.18646 0.18920 0.20060 0.21120 0.21521 0.22079 0.23463 0.24683 0.25276 0.25635 0.26563 0.27429 0.27878 0.28618 0.29111 0.29233 0.29521 0.30281 0.30843 0.31803 0.32611 0.33126 0.33418 0.33805 0.33912 0.33974 0.34042 0.34075 0.34105 0.34122 0.34150 0.34165 0.34189 0.34236 0.34256 0.34287 0.34311 0.34338 0.34383 0.34404 0.34454 0.34491 0.34624 0.34734 0.34869 0.35592 0.35974 0.36859 0.40780 0.41443 0.43502 0.48550 0.52175 0.52765 0.52979 0.55825 0.89519 RFO step: Lambda=-3.94026659D-08. 1 2 3 0.00121838 0.00000193 0.00000000 0.00000184 0.00000002 0.00000002 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 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 D126 D127 D128 D129 D130 D131 D132 2.78505 1.87562 2.81316 2.63143 2.76353 1.87668 2.80297 1.86919 2.36114 2.85236 2.81687 2.81949 2.95913 2.88358 2.09954 2.92461 2.08133 2.92647 2.11286 2.08817 2.08972 2.08227 2.56699 2.83101 2.87624 2.09769 2.10524 2.06479 2.09139 2.09316 2.95623 2.94855 2.92957 2.92155 2.92389 2.09547 2.89818 2.09318 2.08542 2.08903 2.08888 2.08843 2.09170 2.08337 2.09226 2.08764 2.08393 1.90129 2.01674 1.87983 1.91036 1.91142 1.90883 2.05128 1.84335 1.81856 1.93984 2.02838 1.89194 1.93851 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0.00026 0.00026 0.00027 0.00037 0.00033 0.00033 0.00031 0.00027 0.00027 0.00029 0.00025 0.00025 -0.00010 0.00009 -0.00027 -0.00008 0.00081 0.00070 0.00098 0.00099 0.00088 0.00117 0.00043 0.00025 0.00049 0.00031 0.00045 0.00027 -0.00016 -0.00007 -0.00014 -0.00028 -0.00019 -0.00027 -0.00027 -0.00018 -0.00025 0.00123 0.00098 0.00122 0.00132 0.00107 0.00131 0.00145 0.00120 0.00143 -0.00113 -0.00121 -0.00120 -0.00128 -0.00112 -0.00120 0.00016 0.00013 0.00011 0.00009 0.00007 0.00005 0.00017 0.00014 0.00013 0.00035 0.00038 0.00040 0.00048 0.00051 0.00053 0.00041 0.00044 0.00045 -0.00005 -0.00004 -0.00009 0.00039 0.00040 0.00036 0.00007 0.00008 0.00004 2.78496 1.87556 2.81297 2.63187 2.76356 1.87665 2.80306 1.86918 2.36097 2.85231 2.81688 2.81938 2.95892 2.88355 2.09957 2.92469 2.08134 2.92653 2.11288 2.08817 2.08972 2.08226 2.56696 2.83102 2.87627 2.09771 2.10527 2.06479 2.09143 2.09319 2.95614 2.94846 2.92968 2.92156 2.92392 2.09546 2.89820 2.09316 2.08541 2.08902 2.08889 2.08843 2.09170 2.08336 2.09224 2.08764 2.08394 1.90133 2.01671 1.87983 1.91048 1.91150 1.90892 2.05148 1.84331 1.81853 1.93989 2.02843 1.89189 1.93853 1.96967 1.95513 1.81877 1.78372 1.96961 1.97268 1.81703 1.94928 1.94794 1.92568 1.95366 1.87160 1.80885 1.91273 1.94157 1.92443 1.97638 1.89831 1.93032 2.09805 2.25463 1.82234 1.95109 1.93882 1.93844 1.95550 1.85979 1.94318 2.18249 2.15683 1.89574 1.89941 1.89448 1.94085 1.95381 1.87842 1.82955 1.90889 1.88097 1.99179 1.97504 1.87410 2.01138 1.92809 1.81003 1.93550 1.89408 1.87572 1.79558 1.93832 1.90295 1.97934 1.90184 1.93963 2.15211 1.95285 2.17812 1.93963 1.90305 1.96746 1.88712 1.88940 1.87449 1.92300 1.94123 1.93039 1.87783 1.89506 1.89486 1.92863 1.94788 1.91653 1.87198 1.90325 1.89439 -0.67426 1.32758 -2.81717 3.03564 -1.13215 0.90745 0.02834 -3.09812 -2.79967 1.34089 -0.69125 3.05216 0.92897 -1.21400 0.08066 2.22652 -1.96753 -2.19075 -0.04489 2.04424 0.33410 -1.74365 2.44459 2.52584 0.44809 -1.64685 0.05208 -2.04506 2.16316 -2.14093 2.04510 -0.02986 1.64340 -0.45957 -2.58352 -0.36244 -2.46540 1.69383 -2.55951 1.62071 -0.50324 0.01923 -3.14154 2.03900 -1.12176 -2.07083 1.05159 -1.45256 2.77663 0.67677 0.66048 -1.39352 2.78981 2.78233 0.72833 -1.37153 -0.62192 1.42391 -2.72787 1.47184 -2.76551 -0.63410 -2.72858 -0.68275 1.44866 0.01352 3.11628 -3.10670 -0.00394 -3.13593 1.05751 -1.04434 -0.01749 -2.10723 2.07410 -0.04089 3.13885 2.06471 -1.03873 -2.14084 1.03891 -2.89489 1.17784 -0.82740 -0.80688 -3.01734 1.26060 1.34328 -0.86718 -2.87242 -1.11810 0.97701 -3.13592 3.12235 -1.06573 1.10453 0.91840 3.01350 -1.09942 3.13432 0.00813 -1.13426 2.02273 1.07958 -2.04661 -1.07782 3.12688 1.04686 1.12887 -0.94961 -3.02964 -3.09782 1.10688 -0.97315 -2.95091 1.25150 -0.85558 1.08020 -1.00058 -3.10765 -0.98744 -3.06822 1.10790 -1.01178 -3.09322 1.08844 -3.02368 1.17806 -0.92346 1.10988 -0.97156 -3.07309 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000008 0.009190 0.001218 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.444746e-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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 16 17 17 19 19 19 20 20 20 21 21 21 8 33 14 18 15 45 17 46 18 7 9 12 8 11 22 10 23 10 24 25 26 27 13 14 13 28 29 30 31 32 16 17 18 19 20 34 21 35 36 37 38 39 40 41 42 43 44 1.4738 0.9925 1.4887 1.3925 1.4624 0.9931 1.4833 0.9891 1.2495 1.5094 1.4906 1.492 1.5659 1.5259 1.111 1.5476 1.1014 1.5486 1.1181 1.105 1.1058 1.1019 1.3584 1.4981 1.522 1.11 1.114 1.0926 1.1067 1.1077 1.5644 1.5603 1.5503 1.546 1.5473 1.1089 1.5337 1.1077 1.1036 1.1055 1.1054 1.1051 1.1069 1.1025 1.1072 1.1047 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 14 15 17 7 7 9 6 6 6 8 8 11 1 1 1 7 7 10 6 6 6 10 10 24 8 8 8 9 9 26 7 7 13 6 6 6 13 13 28 11 11 12 2 2 2 11 11 31 3 3 3 16 16 17 15 15 15 19 19 20 4 4 4 15 15 21 2 2 5 16 16 16 36 36 37 16 16 16 39 39 40 17 17 17 42 42 43 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 33 18 45 46 9 12 12 8 11 22 11 22 22 7 10 23 10 23 23 10 24 25 24 25 25 9 26 27 26 27 27 13 14 14 13 28 29 28 29 29 12 30 30 11 31 32 31 32 32 16 17 18 17 18 18 19 20 34 20 34 34 15 21 35 21 35 35 5 15 15 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 108.9361 115.5506 107.7061 109.4555 109.5163 109.3676 117.5294 105.6163 104.1957 111.1449 116.2173 108.4002 111.0686 112.8498 112.0204 104.212 102.2029 112.8458 113.0266 104.108 111.6882 111.6054 110.3336 111.9361 107.236 103.6393 109.5935 111.242 110.2609 113.239 108.7655 110.5987 120.2177 129.1725 104.4147 111.786 111.0849 111.0628 112.0438 106.5596 111.3352 125.0469 123.578 108.6119 108.8253 108.5378 111.204 111.9507 107.6341 104.8301 109.3786 107.759 114.1128 113.1732 107.3752 115.249 110.4703 103.7063 110.897 108.5202 107.4679 102.9019 111.0617 109.0234 113.3987 108.9591 111.132 123.3162 111.9105 124.7671 111.133 109.0373 112.7277 108.1219 108.2559 107.3988 110.1822 111.2258 110.6008 107.591 108.577 108.5689 110.5048 111.6075 109.8032 107.2549 109.0514 108.5402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 33 33 33 18 18 18 14 14 45 45 45 46 46 46 9 9 9 12 12 12 7 7 7 12 12 12 7 7 7 9 9 9 6 6 6 11 11 11 22 22 22 6 6 8 8 22 22 1 1 1 7 7 7 23 23 23 6 6 6 24 24 24 25 25 25 7 7 14 14 7 7 7 13 13 13 6 6 28 28 29 29 3 3 3 17 17 17 18 18 18 3 3 3 16 16 16 18 18 18 3 3 16 16 17 17 15 15 15 20 20 20 34 34 34 15 15 15 19 19 19 34 34 34 4 4 4 15 15 15 35 35 1 1 1 2 2 2 2 2 3 3 3 4 4 4 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 8 8 8 14 14 14 18 18 15 15 15 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 7 10 23 11 31 32 5 15 16 17 18 15 21 35 8 11 22 8 11 22 10 24 25 10 24 25 13 28 29 13 28 29 1 10 23 1 10 23 1 10 23 13 14 13 14 13 14 9 26 27 9 26 27 9 26 27 8 26 27 8 26 27 8 26 27 12 30 12 30 2 31 32 2 31 32 11 30 11 30 11 30 19 20 34 19 20 34 19 20 34 4 21 35 4 21 35 4 21 35 2 5 2 5 2 5 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 -38.5472 76.1517 -161.3219 173.8701 -64.9297 51.9355 1.6452 -177.4828 -160.0742 77.1657 -39.2611 174.7372 53.083 -69.6974 4.5693 127.5163 -112.7867 -125.5503 -2.6033 117.0937 19.1872 -99.861 140.1068 144.7439 25.6957 -94.3365 3.0183 -117.137 123.9772 -122.6117 117.2329 -1.6528 94.1972 -26.2936 -147.9873 -20.7306 -141.2214 97.0849 -146.6122 92.8971 -28.7967 1.1176 -179.9899 116.8444 -64.2631 -118.631 60.2615 -83.2343 159.0801 38.7669 37.8314 -79.8542 159.8326 159.401 41.7154 -78.5979 -35.6549 81.565 -156.3145 84.3127 -158.4674 -36.347 -156.3529 -39.133 82.9874 0.7799 178.5444 -177.9856 -0.221 -179.722 60.5511 -59.8925 -1.0594 -120.7863 118.7702 -2.3679 179.8288 118.2712 -59.5321 -122.687 59.5097 -165.8558 67.4891 -47.3984 -46.2147 -172.8698 72.2427 76.9795 -49.6755 -164.5631 -64.1329 55.9224 -179.7445 178.8217 -61.123 63.2102 52.5371 172.5923 -63.0745 179.6482 0.5352 -64.9198 115.9672 61.9195 -117.1934 -61.7636 179.1496 59.9741 64.6742 -54.4127 -173.5882 -177.502 63.4111 -55.7644 -169.095 71.6835 -49.0438 61.8633 -57.3582 -178.0855 -56.5994 -175.821 63.4518 -57.9676 -177.226 62.3681 -173.2667 67.4749 -52.931 63.5873 -55.6711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.1641999999998 AuxInfo=1/0/N:19,20,21,13,10,12,9,14,16,17,11,8,7,18,15,6,4,1,5,3,2/E:(1,2)/CRV:4.3,11.3,14.3,19.1/rA:46OOOOO1NCCCCC3CC3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s6;s8s9;s7;s6;s11s12;s2s11;s3;s15;s4s15;s2s5s15;s16;s16;s17;s7;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s1;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.911435 0.000000 7.041627 3.531083 0.000000 6.862991 3.041576 2.774305 0.000000 5.208761 2.299686 2.663278 3.714694 0.000000 3.262838 4.728015 8.250532 6.956465 6.516415 0.000000 2.466413 3.762847 7.244258 6.330527 5.245811 1.494677 0.000000 1.423168 4.360378 7.696982 7.246763 5.599083 2.418906 1.533214 0.000000 3.010526 5.549720 9.051339 7.975555 7.339674 1.467353 2.394490 2.374341 0.000000 2.405497 5.676451 9.091203 8.434477 7.093363 2.351879 2.398490 1.521271 1.520731 0.000000 2.841114 2.392392 5.896625 4.844333 4.171529 2.390269 1.494924 2.603390 3.415361 3.685866 0.000000 3.903021 4.315448 7.702353 6.052338 6.389090 1.477382 2.383197 3.493890 2.459085 3.630733 2.333628 0.000000 3.628979 2.870353 6.218140 4.645469 4.988748 2.374901 2.320595 3.501719 3.432765 4.206123 1.335833 1.493034 0.000000 3.277857 1.430954 4.685030 4.148336 2.706077 3.816751 2.614066 3.317152 4.743292 4.698092 1.484941 3.782905 2.528977 0.000000 5.819639 2.386874 1.436988 2.421101 2.441973 7.049679 6.131733 6.554154 7.765228 7.879045 4.766812 6.466845 5.013003 3.716534 0.000000 5.735949 3.230549 2.398186 3.838317 3.310020 7.549585 6.648486 6.746198 7.996462 8.006404 5.433266 7.053583 5.715898 4.491906 1.558387 0.000000 6.293550 2.734701 2.415032 1.432819 3.619151 6.909693 6.271720 6.940821 7.707458 8.115086 4.800478 6.033279 4.630452 4.111531 1.550110 2.616207 0.000000 4.837535 1.364291 2.354000 2.874102 1.225716 6.018581 4.922308 5.368488 6.816546 6.782054 3.648676 5.671376 4.217647 2.367198 1.533819 2.559723 2.539796 0.000000 4.710739 3.180679 3.799941 4.537684 4.007652 6.714117 5.960016 5.881989 6.937613 6.983476 4.897917 6.258268 5.104416 4.294582 2.603864 1.531433 3.231890 3.117603 0.000000 6.104879 4.065254 2.804385 4.981316 3.321447 8.329742 7.243658 7.124848 8.712411 8.462511 6.191942 8.061873 6.738208 5.059244 2.575970 1.537878 3.965967 3.115561 2.501944 0.000000 7.565356 4.225806 2.976815 2.387325 4.913398 8.228465 7.699276 8.321967 8.946231 9.431231 6.239086 7.238160 5.926237 5.623345 2.581698 3.115654 1.526958 3.921936 3.829872 4.455642 0.000000 3.324614 4.263868 7.595235 6.684866 5.408500 2.091633 1.097462 2.158749 3.116774 2.932974 2.130659 3.064717 3.015739 2.928360 6.627084 7.289159 6.818645 5.289139 6.767028 7.785443 8.298253 0.000000 2.047613 4.743526 7.869616 7.685056 5.542735 3.291385 2.194129 1.095367 3.324147 2.164653 3.226381 4.442453 4.328135 3.572861 6.858618 7.058061 7.432643 5.552153 6.331793 7.221472 8.857247 2.344427 0.000000 2.848819 5.370987 8.768020 7.735965 7.297853 2.140362 2.914192 2.758929 1.097447 2.144200 3.552586 2.558444 3.387916 4.824905 7.411182 7.491919 7.302195 6.640319 6.309316 8.281721 8.430995 3.847298 3.810078 0.000000 4.055796 6.572653 10.082342 8.863543 8.388187 2.126351 3.309911 3.344546 1.093975 2.179984 4.373897 3.005218 4.240725 5.752807 8.793554 9.045237 8.648478 7.861406 7.962928 9.794492 9.852308 3.837543 4.178479 1.777864 0.000000 3.327423 6.386190 9.800976 9.108977 7.646328 2.739522 2.815568 2.163384 2.158725 1.096738 4.271625 4.179661 4.850617 5.252161 8.658498 8.884096 8.914651 7.456858 7.947436 9.278679 10.284016 2.951787 2.388777 3.042200 2.423571 0.000000 2.547272 6.250981 9.548486 9.076828 7.626297 3.313223 3.362244 2.193713 2.174753 1.094276 4.499354 4.438306 4.988523 5.405886 8.303383 8.229852 8.607108 7.297600 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0.000000 4.014777 2.119312 4.951779 4.001855 2.602906 4.243135 2.935673 3.716689 5.351771 5.114117 2.170668 4.437226 3.298464 1.107655 4.091795 5.043215 4.397737 2.648545 5.235133 5.263811 5.928622 2.813905 3.651154 5.762959 6.255007 5.408015 5.915399 4.940646 5.312698 3.698051 1.787298 0.000000 0.992537 4.055701 7.411318 7.254322 5.551309 2.984577 2.573628 2.026464 2.909389 2.817996 2.586576 3.285620 2.989336 3.255346 6.242591 6.114136 6.836852 5.165841 5.531222 5.847683 8.179983 3.614563 2.861815 2.566459 3.996168 3.839153 3.022141 4.390333 3.279734 3.678575 2.907881 4.158094 0.000000 7.635891 4.081637 2.437936 4.138444 4.342789 8.506778 7.827628 8.393995 9.434799 9.693996 6.335836 7.673762 6.234231 5.507506 2.121062 1.108873 2.885647 3.477266 2.169988 2.157223 2.853927 8.330326 8.700007 9.143587 10.413015 10.458022 10.164281 8.102198 7.898078 5.419407 5.705089 6.018677 7.201132 0.000000 6.684725 2.589826 3.417146 2.120864 3.880943 6.309394 5.807653 6.896428 7.563890 8.054273 4.338250 5.395747 4.040887 3.896871 2.187347 2.887514 1.107663 2.749909 2.757628 4.250580 2.191777 6.097958 7.308040 7.552561 8.381657 8.619018 8.813385 5.494596 5.928354 3.218742 4.705099 4.168252 6.208827 3.348962 0.000000 5.104793 2.458897 4.256606 4.540615 4.227960 5.683863 5.274347 5.860037 6.498361 6.952627 3.836379 4.773375 3.453498 3.604913 2.915758 2.199599 3.378796 3.083344 1.103558 2.846914 4.252801 6.013834 6.437149 6.119016 7.447007 7.801375 7.420062 5.342126 4.859545 2.674141 3.897528 4.503956 4.453314 3.098342 2.844875 0.000000 6.548181 4.076286 4.560366 5.491542 5.364582 7.353185 7.017502 7.479889 8.047246 8.528352 5.611379 6.358104 5.156850 5.307119 3.560304 2.174203 4.098066 4.284269 1.105465 2.732679 4.396896 7.790870 8.049008 7.521371 8.976166 9.440883 8.877985 6.882802 6.260285 4.300202 5.459413 6.172526 5.874390 2.513218 3.823132 1.788518 0.000000 6.824173 3.526286 4.128329 4.210600 5.033550 6.913557 6.629075 7.441202 7.879642 8.491972 5.137888 5.795052 4.547874 4.898462 2.927343 2.220939 2.778781 3.809309 1.105390 3.526115 3.035497 7.246404 8.020728 7.536230 8.733625 9.279929 9.044151 6.074876 5.907121 3.529679 5.397152 5.583037 6.148772 2.519102 2.301546 1.789972 1.781776 0.000000 6.641518 4.452015 3.845058 5.890082 4.643018 8.366025 7.627569 7.734119 8.951191 9.001670 6.323603 7.745424 6.401783 5.510293 3.512586 2.189803 4.797146 4.048246 2.810580 1.105149 5.224586 8.308467 8.004411 8.497781 10.003085 9.884695 9.218962 8.458529 7.777654 5.823552 5.248131 6.256568 6.281062 2.469959 5.010281 3.239291 2.538629 3.799357 0.000000 5.066698 3.024213 3.541186 5.128560 3.247856 6.897860 6.005872 6.073302 7.508657 7.422471 4.774728 6.480614 5.106305 3.848982 2.913340 2.204375 4.304630 2.748841 2.791102 1.106878 5.228031 6.637309 6.271236 7.187011 8.588431 8.246338 7.695697 7.263560 6.655618 4.747862 3.482476 4.604962 4.827137 3.092341 4.403188 2.642598 3.045523 3.843155 1.784916 0.000000 6.701324 4.010044 2.545482 4.965529 3.339859 8.434585 7.443055 7.597315 9.164375 9.025617 6.161505 7.996265 6.535935 5.007249 2.718779 2.193131 4.235996 3.109581 3.509076 1.102469 4.824356 7.915465 7.652710 8.916479 10.239781 9.770205 9.343043 8.673074 8.265878 6.072818 4.731877 5.484034 6.548645 2.520303 4.751080 3.839978 3.761711 4.381140 1.792512 1.793827 0.000000 9.231196 5.013280 3.933405 2.737404 5.556316 8.730837 8.271444 9.416838 10.042141 10.575390 6.849382 7.750101 6.511746 6.317058 3.540178 4.194526 2.183464 4.678745 4.410940 5.679691 1.107176 8.430194 9.764248 10.045955 10.794946 11.081938 11.364268 7.645387 8.264064 5.640040 7.092793 6.372553 8.765590 3.927223 2.564339 4.986723 5.223487 3.668139 6.289537 6.232246 5.914681 0.000000 8.703423 4.677016 3.428766 3.453869 5.352241 8.668015 8.212104 9.160340 9.820762 10.341015 6.700257 7.624852 6.310526 6.139554 2.921093 2.907541 2.195530 4.336608 3.076748 4.400038 1.104734 8.580834 9.567569 9.642214 10.656682 10.998625 10.996765 7.718542 7.948691 5.341970 6.728769 6.466363 8.169167 2.425907 2.529855 3.923388 3.686065 2.415814 4.801446 5.095723 4.772740 1.780981 0.000000 9.195629 4.935154 2.563209 2.759604 4.839145 9.316692 8.622292 9.549623 10.541735 10.861909 7.161299 8.478990 7.073861 6.303138 2.778699 3.422124 2.171212 4.157922 4.229135 4.686804 1.102770 8.807016 9.765493 10.504525 11.412607 11.414032 11.558658 8.586355 8.976906 6.262047 6.852887 6.365135 8.832421 2.915386 3.098915 4.956327 4.956673 3.867957 5.300132 5.424650 4.654707 1.799729 1.792005 0.000000 7.621339 3.769768 0.993097 2.559939 2.353923 8.437271 7.343164 7.961068 9.546240 9.445468 6.065214 8.045324 6.547150 4.757487 2.002057 3.249388 2.766065 2.432542 4.579308 3.682489 3.433782 7.409000 7.882431 9.632624 10.521070 9.918101 10.068253 8.418343 8.674602 6.111832 4.988546 4.619872 7.560989 3.413949 3.728872 4.864695 5.409638 4.862787 4.661343 4.083313 3.184281 4.246734 4.119240 3.002581 0.000000 8.138047 3.998729 3.675986 0.989134 4.169955 7.543201 6.847530 8.038175 8.941656 9.255305 5.609413 6.904100 5.658368 4.920329 3.267789 4.610034 2.038582 3.623992 5.040224 5.819934 2.627271 6.738774 8.200189 9.188926 9.686538 9.578379 10.134525 6.817059 7.686026 5.126775 5.779464 4.603222 7.882056 4.822528 2.452334 5.171807 6.095953 4.628190 6.738338 6.043691 5.900054 2.454446 3.644902 2.984932 3.429647 0.000000 0.6165949 0.1445396 0.1399407 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= 252 252 252 252 252 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 15576 NPrTT= 78331 LenC2= 13539 LenP2D= 42250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.63D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 252 252 252 252 253 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1015.60388987362 -1015.61491710875 -0.011027235126 -1015.95359072168 -0.338673612939 -1015.75720012406 0.196390597620 -1016.07790870617 -0.320708582105 -1016.10130555628 -0.023396850107 -1016.10253445576 -0.001228899487 -1016.10268329683 -0.000148841066 -1016.10268986629 -0.000006569458 -1016.10260936978 0.000080496512 -1016.10260967268 -0.000000302903 -1016.10260997333 -0.000000300649 -1016.10261019794 -0.000000224615 -1016.10261026694 -0.000000069001 -1016.10261027097 -0.000000004026 -1016.10261027113 -0.000000000161 -1016.10261027122 -0.000000000085 -1016.10261027122 -0.000000000003 -1016.10261027 18 1.012734111838e+03 -6.114084834527e+03 2.215908491966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584754157. IVT= 225082 IEndB= 225082 NGot= 4160749568 MDV= 3584885072 LenX= 3584885072 LenY= 3584817031 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.46438596e-01 8.13330481e-01 9.00043178e-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 8 8 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 1 1 1 1 -0.005294970 -0.007277086 0.029998126 0.000267228 0.009821620 0.018058896 -0.024021124 -0.012555495 0.006319367 0.000892979 -0.001521681 -0.034661765 0.005759467 -0.015900911 -0.030081717 -0.006630021 0.006769522 0.007943017 0.012936028 0.003128849 -0.019544348 0.009255013 -0.009503463 -0.017853245 0.011622202 -0.001477773 0.003049662 0.007037732 -0.002303160 0.004088395 -0.005963270 -0.007148371 0.001010341 0.001855258 0.017033539 -0.002188547 -0.005638489 0.008721452 0.005378323 0.021092060 -0.002393826 -0.009721925 -0.001726678 0.004058093 -0.000380938 -0.003623967 -0.009050064 0.002660349 0.000147221 -0.005076869 0.028151494 -0.012410237 0.008784727 0.023779640 0.002081946 0.006238934 0.000604416 -0.001620405 -0.000300380 -0.005829811 -0.004352198 -0.004630767 0.003158267 0.000499191 -0.004324273 -0.011514187 0.002445798 -0.002930707 -0.011059910 -0.005305552 -0.000083604 0.009704339 0.006130561 0.003177927 0.002482645 0.002659368 -0.000913592 -0.004363833 -0.000709429 -0.006215168 0.000736533 0.002130484 0.011255350 0.001390141 0.004908862 0.000157093 0.010059317 -0.006845569 0.004171581 0.003329111 0.000460794 -0.008603977 -0.006839544 -0.003678784 -0.001208750 -0.008781994 -0.015336947 -0.005668399 -0.002017429 -0.005320116 0.008346270 0.001490778 0.007584576 -0.007189077 0.006218753 0.006200177 -0.001227831 -0.002537586 -0.002799137 -0.004136010 0.002875807 0.005018788 0.005532783 0.003871837 0.000384570 -0.003001236 0.006683697 0.004243379 -0.002528654 -0.005291375 -0.002314110 0.002509096 -0.004751369 0.003075802 0.006626752 0.003752500 -0.001648672 -0.003101049 0.006547462 -0.004186305 -0.003797604 -0.003651341 -0.000377563 0.013571709 -0.012441542 0.001114060 0.014164478 0.000169193 0.034661765 0.009141080 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1016.13499216984 -1016.13501146253 -0.000019292690 -1016.13501115060 0.000000311921 -1016.13501161339 -0.000000462790 -1016.13501165259 -0.000000039192 -1016.13501166143 -0.000000008840 -1016.13501166189 -0.000000000460 -1016.13501166191 -0.000000000024 -1016.13501166187 0.000000000038 -1016.13501166 9 1.011259019386e+03 -6.050021728027e+03 2.184882429095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584754157. IVT= 225082 IEndB= 225082 NGot= 4160749568 MDV= 3584885072 LenX= 3584885072 LenY= 3584817031 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= 33930 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811653 -18.766500 -18.763421 -18.762296 -18.752709 -13.991810 -10.027393 -9.971317 -9.964198 -9.959018 -9.957482 -9.939964 -9.931821 -9.926928 -9.923174 -9.910873 -9.910305 -9.901838 -9.891906 -9.884006 -9.874026 -1.014179 -0.945119 -0.934173 -0.932805 -0.916435 -0.859413 -0.750346 -0.737072 -0.713758 -0.688444 -0.668525 -0.652745 -0.632790 -0.611990 -0.601444 -0.557208 -0.547499 -0.536596 -0.520652 -0.499569 -0.486366 -0.471286 -0.460748 -0.454673 -0.448434 -0.436815 -0.425152 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29.118279 29.117181 22.049082 15.955208 15.958408 15.957650 15.959623 15.960070 15.957478 15.958166 15.959056 15.954235 15.954699 15.958705 15.956347 15.955759 15.956564 15.956393 2.469612 2.496887 2.648431 2.487646 2.685341 1.713220 1.560450 1.532179 1.599795 1.538141 1.628077 1.584902 1.589166 1.350370 1.617048 1.542831 1.596032 1.515497 1.495346 1.481928 1.585846 1.460745 1.440766 1.109120 1.528354 1.285301 1.432750 1.531204 1.377740 1.173731 1.511620 1.209701 1.456530 1.316227 1.361345 1.366420 1.508844 1.184647 1.455089 1.431961 1.360868 1.310036 1.344945 1.361216 1.267542 1.773948 1.549015 1.546293 1.562560 1.556017 1.865406 1.884512 1.973524 2.319510 2.359503 1.824405 2.144976 1.763631 2.281090 1.726568 2.335814 1.421582 1.604061 1.656392 1.857441 1.440438 1.709811 1.413047 1.287095 1.308095 1.482173 1.366291 1.704896 1.344745 1.300616 1.272043 1.285782 1.517569 1.437869 1.351766 1.248753 1.266814 1.570590 1.391109 1.341333 1.473147 1.724883 1.342117 1.195479 1.573474 1.197287 1.215895 1.438410 1.397412 1.424418 1.330981 1.334496 1.540998 1.329342 1.503749 1.465658 1.367567 1.546524 1.574008 1.619707 1.537820 1.598694 1.333574 1.704994 1.619735 2.185901 1.654910 1.830194 1.497936 1.487017 1.498170 1.839760 1.966428 1.796259 2.000297 1.760313 2.070129 2.403212 1.939011 2.049211 2.081766 1.989037 1.922765 2.387379 2.292763 2.424592 2.131543 2.200309 2.365588 2.087691 2.058220 2.009948 2.058323 1.721416 2.284968 2.174885 2.468214 1.716580 2.061699 2.133872 2.055625 1.971157 2.097914 2.024905 2.206698 2.191415 2.032717 2.259033 2.319238 2.341919 2.403498 2.532864 2.520051 2.424139 2.563087 2.576259 2.581114 2.560465 2.684630 2.657212 2.682871 2.838105 2.607369 2.911980 3.226383 2.829915 2.940410 2.870649 2.936212 2.911351 2.946452 3.055608 2.954444 2.905899 2.954490 2.875693 2.869900 2.776726 2.822408 2.908000 2.893390 2.937568 2.848683 2.761068 2.627134 2.804511 2.701369 2.704946 2.756322 2.687818 2.670835 2.728614 2.699365 2.773211 2.702631 2.782971 2.915746 2.755740 2.798415 2.806123 3.261082 2.892970 2.857627 2.811985 2.916077 3.071803 3.182536 4.042422 4.867719 4.870648 5.109749 5.358253 5.231391 57.410184 57.409526 57.410101 57.406349 57.401354 57.409232 57.402495 57.391174 57.389003 57.400551 57.390559 57.383492 57.391388 57.378477 57.390803 80.072420 105.850147 105.849002 105.846189 105.838972 105.843324 1.011259019386D+03 PT17871.700S Wed Jun 7 01:27:52 2017 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 O O 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 H H H H -0.407741 -0.238893 -0.448174 -0.456815 -0.191894 -0.086081 -0.315924 -0.178457 -0.396787 -0.470779 0.345839 -0.431971 -0.389655 -0.363517 0.264206 -0.159760 -0.167360 0.164624 -0.704541 -0.721859 -0.725770 0.249941 0.227529 0.204417 0.232640 0.224561 0.247352 0.232968 0.207008 0.254912 0.210931 0.255079 0.343101 0.234705 0.221227 0.217919 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1.44546 1.57765 1.70276 1.72549 1.74197 1.80692 1.82608 22.38047 22.41656 22.50174 22.54859 22.55225 22.57099 22.58683 22.61861 22.63674 22.63969 22.65319 22.65794 22.66585 22.68401 22.72753 31.54630 41.50579 41.50997 41.52853 41.56625 41.58402 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 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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 O O 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 H H H H -0.442371 -0.283824 -0.460571 -0.471798 -0.228506 -0.111973 -0.315302 -0.124027 -0.403180 -0.456531 0.322778 -0.419442 -0.395196 -0.347901 0.214994 -0.111322 -0.115197 0.202842 -0.737653 -0.730877 -0.728255 0.247302 0.242677 0.179200 0.234224 0.219565 0.251342 0.232002 0.197369 0.260537 0.272357 0.243033 0.348901 0.235401 0.223495 0.247807 0.214857 0.206214 0.208553 0.211817 0.263152 0.200529 0.225140 0.262944 0.369206 0.345688 0.00000 7.58090381e-01 1.19351750e+00 1.27094063e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9269 3.0336 3.2304 4.8323 -125.8381 -127.2082 -124.4928 -9.5373 -7.0456 -2.6924 0.0083 -1.3619 1.3536 -9.5373 -7.0456 -2.6924 87.1906 76.8072 -12.2562 -43.1349 25.5111 13.8289 26.3169 11.3704 2.1323 5.8172 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-0.000011258 274.1641999999998 AuxInfo=1/0/N:19,20,21,13,10,12,9,14,16,17,11,8,7,18,15,6,4,1,5,3,2/E:(1,2)/CRV:4.3,11.3,14.3,19.1/rA:46OOOOO1NCCCCC3CC3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s6;s8s9;s7;s6;s11s12;s2s11;s3;s15;s4s15;s2s5s15;s16;s16;s17;s7;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s1;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000073614 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C15H25NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.1641999999998 0 1 AuxInfo=1/0/N:19,20,21,13,10,12,9,14,16,17,11,8,7,18,15,6,4,1,5,3,2/E:(1,2)/CRV:4.3,11.3,14.3,19.1/rA:46OOOOO1NCCCCC3CC3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s6;s8s9;s7;s6;s11s12;s2s11;s3;s15;s4s15;s2s5s15;s16;s16;s17;s7;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s1;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20340.inp" -scrdir="/scratch/" chk=000073614-Freq.chk nprocshared=8 mem=31GB #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 000073614 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 16 16 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 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 (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 0.000073 0.081197 0.025527 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.757597e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1837.7452185903 260 604 260 81 81 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 46 46 46 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 0 274.1641999999998 AuxInfo=1/0/N:19,20,21,13,10,12,9,14,16,17,11,8,7,18,15,6,4,1,5,3,2/E:(1,2)/CRV:4.3,11.3,14.3,19.1/rA:46OOOOO1NCCCCC3CC3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s6;s8s9;s7;s6;s11s12;s2s11;s3;s15;s4s15;s2s5s15;s16;s16;s17;s7;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s1;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.321507 0.000000 7.575911 3.679272 0.000000 7.473637 3.253727 2.811045 0.000000 5.451782 2.326256 2.733486 3.231741 0.000000 3.274337 4.787644 8.457988 7.245684 6.556904 0.000000 2.533062 3.868289 7.461737 6.425536 5.296911 1.509403 0.000000 1.473784 4.625031 8.060522 7.487549 5.729854 2.450074 1.565903 0.000000 3.118532 5.858270 9.523342 8.578045 7.544060 1.490622 2.450217 2.433871 0.000000 2.505510 5.974789 9.517116 8.789625 7.250993 2.396983 2.423166 1.547634 1.548622 0.000000 2.854818 2.425688 6.087445 5.128692 4.206340 2.395081 1.525925 2.625206 3.516511 3.739124 0.000000 3.915330 4.358560 7.934288 6.668746 6.461586 1.492010 2.449096 3.550804 2.550284 3.713956 2.380391 0.000000 3.608858 2.853854 6.416142 5.307723 5.033145 2.381874 2.373221 3.531276 3.545928 4.277573 1.358391 1.522040 0.000000 3.276445 1.488660 4.871527 4.255267 2.737429 3.824731 2.621790 3.301638 4.837268 4.718971 1.498105 3.849745 2.580776 0.000000 6.526405 2.439969 1.462396 2.380786 2.484667 7.171774 6.303129 7.002403 8.251128 8.387161 4.851012 6.544546 5.030849 3.815796 0.000000 6.533481 3.061699 2.399366 3.828984 3.563621 7.472789 6.757580 7.287910 8.375626 8.594651 5.282496 6.712881 5.253755 4.454924 1.564371 0.000000 7.212242 2.916473 2.467262 1.483269 3.480482 7.149650 6.473010 7.466718 8.393045 8.736241 5.013682 6.357158 4.939042 4.267066 1.560304 2.622248 0.000000 5.291203 1.392495 2.434113 2.687109 1.249460 6.097558 5.037138 5.653023 7.146852 7.101982 3.705728 5.742267 4.241353 2.437890 1.550262 2.599855 2.506502 0.000000 6.153956 3.116853 3.812842 4.428965 4.493019 6.740802 6.314791 6.925505 7.591801 8.049713 4.839827 5.773118 4.450501 4.451332 2.626918 1.546017 3.068289 3.334564 0.000000 6.137210 3.522739 2.946170 4.926376 3.547786 7.747298 6.896524 7.094599 8.447917 8.445878 5.565248 7.196783 5.772707 4.606759 2.556218 1.547255 3.968611 2.971989 2.547671 0.000000 8.622252 4.386310 2.958914 2.487408 4.800094 8.498413 7.932097 8.942093 9.737049 10.174901 6.456138 7.568236 6.217403 5.781447 2.585974 3.156934 1.533653 3.902484 3.590210 4.612950 0.000000 3.397274 4.260073 7.666537 6.387696 5.371084 2.173143 1.111027 2.187407 3.158275 2.931737 2.186716 3.188656 3.119385 2.932206 6.611843 7.288344 6.684561 5.277304 6.992847 7.483221 8.166530 0.000000 2.045026 4.909566 8.090851 7.610229 5.563633 3.377106 2.237036 1.101391 3.411865 2.223001 3.219203 4.524554 4.346481 3.479705 7.186575 7.601222 7.746125 5.728925 7.450938 7.298710 9.258902 2.400323 0.000000 3.029703 5.895490 9.497892 8.779088 7.702414 2.168844 3.067322 2.889328 1.118080 2.202648 3.767240 2.660540 3.579773 5.059672 8.189399 8.104084 8.406700 7.202082 7.204188 8.119006 9.681995 3.980616 3.945164 0.000000 4.186191 6.836460 10.514577 9.401810 8.548863 2.157777 3.330284 3.398373 1.105010 2.213102 4.457990 3.115242 4.362278 5.825022 9.222486 9.371709 9.255876 8.142563 8.526171 9.508859 10.568891 3.821501 4.264268 1.789783 0.000000 3.423044 6.578418 10.085339 9.169750 7.700776 2.827147 2.815347 2.183089 2.192526 1.105835 4.302821 4.291386 4.925687 5.227286 9.003534 9.361058 9.276909 7.654500 8.886548 9.257304 10.743420 2.908947 2.460778 3.095417 2.444027 0.000000 2.642063 6.643389 10.094384 9.609671 7.842395 3.362000 3.396600 2.201144 2.226874 1.101888 4.563016 4.531986 5.070592 5.434327 8.994104 9.063972 9.472428 7.724301 8.513311 8.758545 10.895496 3.968099 2.706283 2.457697 2.750291 1.794716 0.000000 4.983720 4.908220 8.334758 6.741564 7.013409 2.165103 3.195477 4.468730 3.283323 4.525458 3.122309 1.110048 2.182480 4.518460 6.943053 7.215261 6.506748 6.252182 6.243724 7.883279 7.623298 3.656889 5.373620 3.522447 3.552664 4.919886 5.407647 0.000000 4.069131 4.954429 8.455977 7.419536 7.133197 2.159424 3.238942 3.985586 2.597377 3.934192 3.163007 1.114042 2.197834 4.575362 7.033045 6.960538 6.920911 6.343961 5.854859 7.375523 8.039338 4.119640 5.051903 2.262943 3.088588 4.665171 4.537763 1.782754 0.000000 4.384676 2.627586 5.859426 4.799491 4.942684 3.433150 3.429133 4.523628 4.540257 5.322402 2.178008 2.313012 1.092640 2.944248 4.415899 4.519832 4.199234 3.945470 3.571136 5.244763 5.347160 4.114842 5.299638 4.423509 5.324126 6.009957 6.053636 2.706015 2.723113 0.000000 2.714101 2.122306 5.081722 5.012970 2.761887 4.232428 2.928311 3.044149 4.955658 4.564966 2.160668 4.449698 3.299059 1.106715 4.180061 4.626014 4.955471 2.746831 4.746802 4.399452 6.434956 3.333032 3.053487 5.094158 6.009404 5.142100 5.098492 5.273919 5.026381 3.710899 0.000000 4.014777 2.119312 4.951779 4.001855 2.602906 4.243136 2.935673 3.716689 5.351771 5.114117 2.170669 4.437227 3.298464 1.107655 4.091795 5.043216 4.397737 2.648545 5.235134 5.263812 5.928622 2.813904 3.651154 5.762959 6.255007 5.408014 5.915399 4.940646 5.312698 3.698051 1.787298 0.000000 0.992537 4.055702 7.411318 7.254323 5.551310 2.984577 2.573628 2.026465 2.909390 2.817996 2.586576 3.285620 2.989335 3.255346 6.242591 6.114136 6.836852 5.165841 5.531223 5.847684 8.179984 3.614564 2.861815 2.566459 3.996168 3.839152 3.022140 4.390334 3.279734 3.678575 2.907882 4.158094 0.000000 7.635892 4.081636 2.437936 4.138444 4.342789 8.506778 7.827628 8.393996 9.434799 9.693996 6.335835 7.673763 6.234231 5.507506 2.121062 1.108873 2.885647 3.477266 2.169988 2.157223 2.853927 8.330326 8.700008 9.143587 10.413015 10.458022 10.164281 8.102198 7.898078 5.419407 5.705089 6.018677 7.201132 0.000000 6.684725 2.589825 3.417146 2.120864 3.880943 6.309394 5.807652 6.896428 7.563890 8.054273 4.338249 5.395747 4.040887 3.896871 2.187346 2.887515 1.107663 2.749909 2.757628 4.250580 2.191777 6.097958 7.308040 7.552561 8.381657 8.619017 8.813384 5.494596 5.928354 3.218741 4.705098 4.168252 6.208827 3.348962 0.000000 5.104793 2.458896 4.256605 4.540615 4.227960 5.683863 5.274347 5.860037 6.498361 6.952627 3.836378 4.773376 3.453498 3.604913 2.915758 2.199599 3.378796 3.083344 1.103558 2.846914 4.252800 6.013834 6.437149 6.119016 7.447007 7.801375 7.420062 5.342126 4.859546 2.674141 3.897528 4.503956 4.453315 3.098342 2.844875 0.000000 6.548182 4.076286 4.560366 5.491542 5.364583 7.353185 7.017502 7.479890 8.047247 8.528353 5.611379 6.358105 5.156850 5.307119 3.560305 2.174203 4.098067 4.284269 1.105465 2.732679 4.396896 7.790871 8.049009 7.521371 8.976167 9.440884 8.877985 6.882802 6.260285 4.300202 5.459414 6.172526 5.874391 2.513218 3.823132 1.788518 0.000000 6.824173 3.526285 4.128329 4.210600 5.033550 6.913557 6.629073 7.441202 7.879642 8.491971 5.137887 5.795051 4.547873 4.898462 2.927343 2.220939 2.778781 3.809309 1.105389 3.526115 3.035498 7.246403 8.020727 7.536229 8.733625 9.279929 9.044150 6.074876 5.907120 3.529678 5.397152 5.583036 6.148772 2.519102 2.301546 1.789971 1.781776 0.000000 6.641518 4.452016 3.845059 5.890083 4.643019 8.366025 7.627568 7.734119 8.951191 9.001670 6.323603 7.745424 6.401782 5.510294 3.512587 2.189803 4.797146 4.048246 2.810580 1.105149 5.224586 8.308467 8.004411 8.497781 10.003085 9.884694 9.218962 8.458529 7.777654 5.823552 5.248131 6.256568 6.281062 2.469959 5.010281 3.239291 2.538629 3.799356 0.000000 5.066698 3.024213 3.541186 5.128561 3.247856 6.897860 6.005871 6.073302 7.508657 7.422471 4.774728 6.480615 5.106304 3.848983 2.913341 2.204375 4.304631 2.748841 2.791103 1.106879 5.228031 6.637309 6.271236 7.187011 8.588431 8.246338 7.695696 7.263560 6.655619 4.747862 3.482476 4.604962 4.827137 3.092342 4.403188 2.642598 3.045523 3.843154 1.784916 0.000000 6.701324 4.010044 2.545482 4.965530 3.339859 8.434585 7.443055 7.597315 9.164375 9.025617 6.161505 7.996266 6.535935 5.007250 2.718780 2.193132 4.235997 3.109580 3.509077 1.102470 4.824356 7.915465 7.652711 8.916479 10.239781 9.770205 9.343042 8.673075 8.265878 6.072818 4.731877 5.484033 6.548646 2.520304 4.751081 3.839978 3.761712 4.381140 1.792513 1.793827 0.000000 9.231196 5.013280 3.933404 2.737404 5.556316 8.730837 8.271443 9.416838 10.042141 10.575390 6.849381 7.750101 6.511745 6.317059 3.540178 4.194526 2.183464 4.678745 4.410940 5.679692 1.107176 8.430194 9.764248 10.045955 10.794946 11.081937 11.364268 7.645386 8.264064 5.640039 7.092793 6.372553 8.765590 3.927222 2.564340 4.986723 5.223487 3.668139 6.289537 6.232247 5.914681 0.000000 8.703423 4.677016 3.428766 3.453869 5.352241 8.668016 8.212104 9.160340 9.820763 10.341015 6.700257 7.624852 6.310526 6.139554 2.921093 2.907541 2.195530 4.336608 3.076748 4.400038 1.104734 8.580834 9.567569 9.642214 10.656683 10.998625 10.996765 7.718542 7.948692 5.341970 6.728769 6.466363 8.169167 2.425906 2.529856 3.923388 3.686065 2.415815 4.801447 5.095723 4.772740 1.780982 0.000000 9.195630 4.935154 2.563209 2.759605 4.839145 9.316693 8.622292 9.549624 10.541736 10.861909 7.161300 8.478991 7.073861 6.303139 2.778699 3.422124 2.171213 4.157922 4.229136 4.686805 1.102770 8.807017 9.765493 10.504525 11.412607 11.414033 11.558658 8.586355 8.976907 6.262047 6.852888 6.365136 8.832422 2.915386 3.098915 4.956327 4.956673 3.867957 5.300133 5.424650 4.654707 1.799729 1.792005 0.000000 7.621338 3.769767 0.993096 2.559940 2.353923 8.437271 7.343163 7.961067 9.546240 9.445468 6.065214 8.045324 6.547150 4.757487 2.002057 3.249388 2.766065 2.432541 4.579308 3.682489 3.433782 7.408999 7.882431 9.632624 10.521070 9.918101 10.068252 8.418343 8.674602 6.111832 4.988546 4.619872 7.560989 3.413948 3.728872 4.864694 5.409637 4.862786 4.661343 4.083312 3.184280 4.246734 4.119239 3.002581 0.000000 8.138047 3.998729 3.675986 0.989134 4.169955 7.543201 6.847529 8.038175 8.941657 9.255305 5.609413 6.904101 5.658368 4.920329 3.267788 4.610035 2.038581 3.623992 5.040224 5.819935 2.627272 6.738774 8.200189 9.188926 9.686537 9.578379 10.134524 6.817059 7.686026 5.126775 5.779464 4.603222 7.882057 4.822528 2.452334 5.171807 6.095953 4.628190 6.738338 6.043691 5.900054 2.454447 3.644902 2.984932 3.429647 0.000000 C15H25NO5 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 0 274.1641999999998 AuxInfo=1/0/N:19,20,21,13,10,12,9,14,16,17,11,8,7,18,15,6,4,1,5,3,2/E:(1,2)/CRV:4.3,11.3,14.3,19.1/rA:46OOOOO1NCCCCC3CC3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s6;s8s9;s7;s6;s11s12;s2s11;s3;s15;s4s15;s2s5s15;s16;s16;s17;s7;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s1;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6165948 0.1445396 0.1399407 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= 15576 NPrTT= 78331 LenC2= 13539 LenP2D= 42250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.63D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 253 253 253 253 253 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1015.67237916186 -1015.65620347783 0.016175684028 -1015.97863110455 -0.322427626719 -1015.67084205525 0.307789049300 -1016.09064668608 -0.419804630831 -1016.13258131669 -0.041934630608 -1016.13448011918 -0.001898802489 -1016.13466320154 -0.000183082363 -1016.13466968335 -0.000006481804 -1016.13484833034 -0.000178646999 -1016.13484740031 0.000000930035 -1016.13484905219 -0.000001651877 -1016.13484910174 -0.000000049557 -1016.13484916174 -0.000000060000 -1016.13484916932 -0.000000007580 -1016.13484916958 -0.000000000254 -1016.13484916960 -0.000000000021 -1016.13484916962 -0.000000000020 -1016.13484917 18 1.011259681107e+03 -6.050022677990e+03 2.184882929123e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754593. IVT= 225518 IEndB= 225518 NGot= 4160749568 MDV= 3584884636 LenX= 3584884636 LenY= 3584816595 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= 33930 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 4160748844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584542514. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 1.90D+02 3.99D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 5.76D+01 1.74D+00. 138 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 1.25D-01 3.24D-02. 138 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 3.59D-05 3.25D-04. 76 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 2.70D-09 4.51D-06. 3 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 3.32D-13 9.51D-08. 1 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 2.96D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 632 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.347 -1.927 168.778 0.557 13.930 165.089 284.229 4.994 294.104 1.693 52.728 305.934 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3317.600S Wed Jun 7 01:36:19 2017 -18.81162 -18.76650 -18.76340 -18.76229 -18.75270 -13.99181 -10.02738 -9.97132 -9.96420 -9.95902 -9.95748 -9.93996 -9.93183 -9.92692 -9.92317 -9.91087 -9.91030 -9.90182 -9.89190 -9.88401 -9.87401 -1.01417 -0.94511 -0.93417 -0.93280 -0.91643 -0.85941 -0.75034 -0.73707 -0.71376 -0.68844 -0.66852 -0.65275 -0.63279 -0.61199 -0.60145 -0.55721 -0.54750 -0.53659 -0.52065 -0.49957 -0.48636 -0.47128 -0.46075 -0.45466 -0.44843 -0.43681 -0.42515 -0.42073 -0.41017 -0.40373 -0.39917 -0.39070 -0.38806 -0.37551 -0.37381 -0.35707 -0.35482 -0.34755 -0.34057 -0.33976 -0.33714 -0.33186 -0.33159 -0.32977 -0.32008 -0.31129 -0.30572 -0.30258 -0.29473 -0.29151 -0.28308 -0.28258 -0.27418 -0.26217 -0.23140 -0.22815 -0.22755 -0.22254 -0.21946 -0.16475 -0.04656 -0.02890 0.03017 0.03104 0.03718 0.06869 0.07615 0.07910 0.08495 0.08863 0.09714 0.10038 0.10418 0.10742 0.11228 0.11757 0.12201 0.12614 0.13042 0.13274 0.13980 0.14389 0.14935 0.15209 0.15807 0.16250 0.16397 0.16791 0.17262 0.17592 0.17730 0.17865 0.18820 0.18930 0.19726 0.20228 0.20636 0.20899 0.21230 0.21788 0.22452 0.22754 0.23268 0.23518 0.24786 0.25103 0.25746 0.26647 0.26959 0.27454 0.28426 0.29235 0.29986 0.30459 0.31595 0.32609 0.33374 0.34048 0.34250 0.35371 0.35537 0.36425 0.37075 0.37398 0.38099 0.38562 0.39265 0.39593 0.40370 0.40463 0.41735 0.42428 0.42735 0.43391 0.45020 0.45520 0.46391 0.47019 0.47513 0.48717 0.49397 0.50680 0.51226 0.52090 0.52742 0.53213 0.54737 0.56475 0.56651 0.57174 0.59950 0.61057 0.62342 0.65507 0.66472 0.68727 0.68998 0.70553 0.75371 0.76134 0.77785 0.79654 0.80014 0.81552 0.82668 0.83876 0.86162 0.87160 0.88962 0.89316 0.90412 0.91180 0.92290 0.92794 0.93298 0.94124 0.94846 0.95795 0.97204 0.98730 0.99507 0.99921 1.01598 1.02316 1.03931 1.04776 1.05297 1.06461 1.07443 1.08233 1.08642 1.10623 1.10904 1.12445 1.13466 1.15259 1.16461 1.16686 1.17957 1.19445 1.19606 1.22423 1.24827 1.25820 1.28646 1.32206 1.32523 1.33979 1.35546 1.37956 1.42626 1.44548 1.57765 1.70277 1.72550 1.74198 1.80694 1.82608 22.38047 22.41656 22.50174 22.54859 22.55224 22.57099 22.58683 22.61861 22.63675 22.63969 22.65319 22.65795 22.66585 22.68401 22.72754 31.54630 41.50580 41.50998 41.52855 41.56627 41.58403 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 O O 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 H H H H -0.442404 -0.283931 -0.460590 -0.471863 -0.228655 -0.112014 -0.315079 -0.123943 -0.403270 -0.456354 0.322449 -0.419545 -0.395033 -0.347746 0.215063 -0.111706 -0.115047 0.203151 -0.737569 -0.730604 -0.728177 0.247278 0.242669 0.179198 0.234227 0.219502 0.251290 0.232060 0.197364 0.260479 0.272313 0.243049 0.348875 0.235453 0.223461 0.247779 0.214868 0.206213 0.208508 0.211723 0.263097 0.200509 0.225128 0.262932 0.369211 0.345680 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 O O O O O N C C C C C C C C C C C C C C C -0.093529 -0.283931 -0.091378 -0.126183 -0.228655 -0.112014 -0.067802 0.118726 0.010154 0.014439 0.322449 0.009879 -0.134554 0.167616 0.215063 0.123747 0.108414 0.203151 -0.068709 -0.047276 -0.039608 0.00000 6.31168400e-01 1.63159462e+00 7.44917938e-01 2.07347033e+02 -1.92689568e+00 1.68777971e+02 5.56999847e-01 1.39304039e+01 1.65089018e+02 -22.9221 -18.6218 -6.8083 -0.0004 0.0003 0.0006 1.7096 14.8048 39.2807 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.7642 11.2237 39.2723 46.4702 57.1339 66.0717 91.8234 109.7244 124.2371 157.6002 164.5123 175.2206 192.2515 204.4760 208.9649 215.8045 221.9303 229.6406 240.3251 248.4590 255.5474 276.1015 302.2230 309.3611 326.8010 330.9447 376.2476 383.0620 394.9251 397.2885 433.2117 447.6385 487.4759 505.4156 538.4387 582.3867 616.1245 643.9395 692.1770 701.0394 722.8811 772.7542 802.2944 815.1392 834.9943 845.1304 861.0006 879.2115 899.5556 906.2959 923.9379 939.6555 953.6489 957.7524 965.0937 978.3935 991.3425 994.6831 1001.7525 1006.3115 1033.8679 1060.9270 1070.6783 1071.8868 1103.1559 1106.9162 1115.2762 1124.1568 1147.1450 1154.0462 1158.3941 1174.7240 1177.0109 1187.6437 1189.7911 1205.0279 1206.3151 1217.7526 1233.5508 1250.3842 1267.5813 1293.2534 1301.4063 1311.0124 1314.2927 1322.2224 1329.2003 1340.7739 1346.5005 1354.5493 1372.2488 1375.0299 1377.0973 1386.5511 1395.7792 1446.4442 1461.0002 1463.8963 1468.2387 1475.7841 1478.3011 1481.5885 1481.8619 1494.9373 1507.8967 1630.7211 1679.5727 2874.9312 2919.7674 2933.5214 2964.0648 2977.6433 2981.2694 2983.9852 2985.7976 2991.6821 3000.4467 3010.5967 3027.1576 3039.7512 3067.9057 3069.1271 3071.3689 3077.1804 3091.7398 3097.4900 3101.7695 3105.2307 3182.7572 3532.3139 3541.1978 3581.0018 4.2352 4.3447 3.8026 3.4353 4.9940 3.6870 3.4517 4.9770 3.1153 3.5715 2.8736 2.0381 2.5914 3.1953 2.3614 1.1010 1.6183 1.2581 1.1840 1.5064 1.4833 2.3691 3.0203 3.4025 2.5389 3.1259 2.7674 2.5109 3.8985 3.3485 3.2442 2.9354 3.9872 4.0514 4.0479 4.1991 5.3470 3.8915 4.1199 3.9400 2.8669 2.7756 3.6091 2.3402 1.6880 3.0555 3.7211 2.6653 2.0229 5.0686 1.1765 2.5691 1.4734 2.4221 2.4365 1.9398 1.7735 2.0183 2.2683 2.2042 1.8369 3.0350 2.6014 2.0166 2.3281 2.0911 2.7172 2.2321 2.2780 1.3091 1.3489 2.2940 1.4713 2.3020 2.0050 1.4168 1.2227 1.4462 1.3679 1.4019 1.4951 1.4111 1.6021 1.2917 1.3803 1.4950 1.4507 1.4645 1.4426 1.5302 1.1836 1.5318 1.3519 1.2361 1.2079 1.0932 1.0495 1.0733 1.0506 1.0464 1.0549 1.0717 1.0615 1.0535 1.0836 11.4868 7.5939 1.0725 1.0652 1.0838 1.0956 1.0386 1.0394 1.0373 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