Gaussian 09 GINC-KIMIK2028 CBGUSER 000030211 EM64L-G09RevD.01 1-May-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 270.22009999999983 0 1 AuxInfo=1/0/N:15,20,12,9,10,17,5,16,18,7,13,11,4,21,14,19,8,6,22,3,2,1/E:(4,5)/CRV:6.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:51O1NCCCC3CC3CCC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s3;s6;s8;s11;s13;s14;s14;s16;s17;s18;s19;s19;s1s2s21;s4;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s15;s15;s15;s16;s17;s18;s20;s20;s20;s21;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25233.inp" -scrdir="/scratch/" chk=000030211.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000030211 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 50 51 4 6 9 10 5 23 24 7 25 26 8 11 8 27 28 12 29 30 31 32 33 34 13 35 36 37 38 14 39 15 16 40 41 42 17 43 18 44 19 45 20 21 46 47 48 22 49 1.225 1.3769 1.0148 1.0152 1.5533 1.547 1.5484 1.546 1.5181 1.0975 1.0992 1.5213 1.0959 1.0961 1.3568 1.4536 1.5155 1.0972 1.0977 1.5114 1.0967 1.0962 1.0954 1.096 1.0963 1.0953 1.3429 1.0836 1.0969 1.0928 1.0944 1.4632 1.0877 1.5117 1.3508 1.0967 1.0966 1.0888 1.4505 1.0908 1.3438 1.0823 1.4603 1.0888 1.5046 1.3471 1.0951 1.0961 1.0951 1.4899 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 22 22 50 4 4 4 6 6 9 3 3 3 5 5 23 4 4 4 7 7 25 3 3 8 5 5 5 8 8 27 6 6 7 3 3 3 29 29 30 3 3 3 32 32 33 6 6 13 8 8 8 36 36 37 11 11 14 13 13 15 14 14 14 40 40 41 14 14 17 16 16 18 17 17 19 18 18 20 19 19 19 46 46 47 19 19 22 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 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 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 50 51 51 6 9 10 9 10 10 5 23 24 23 24 24 7 25 26 25 26 26 8 11 11 8 27 28 27 28 28 7 12 12 29 30 31 30 31 31 32 33 34 33 34 34 13 35 35 36 37 38 37 38 38 14 39 39 15 16 16 40 41 42 41 42 42 17 43 43 18 44 44 19 45 45 20 21 21 46 47 48 47 48 48 22 49 49 2 21 21 120.6144 123.1418 116.2438 111.5837 105.9775 108.9821 112.0924 109.5549 108.5234 112.2371 110.466 109.9501 109.355 108.4655 106.1651 110.0319 110.5697 110.0192 110.1034 109.5332 106.5207 122.2342 115.5987 122.1574 114.6369 108.0478 109.1395 109.69 108.1779 106.8768 122.5031 125.7578 111.7391 110.8407 111.3468 112.342 107.5649 106.3263 108.1687 111.1491 111.4452 111.8735 107.1377 107.78 107.2194 123.1712 116.611 120.1733 109.8418 113.6328 110.6878 104.8758 107.4533 110.025 126.2799 120.0873 113.4899 117.4026 124.1361 118.4613 109.9269 109.9129 116.7589 108.2344 105.7882 105.8333 128.4684 117.1598 114.3717 122.6184 119.2894 118.0793 125.1049 119.5627 115.329 113.3603 121.0434 125.5846 110.5141 112.4649 110.8394 107.3175 109.2062 106.3273 124.9777 119.7503 115.2708 123.9339 123.9086 112.1492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 50 50 51 51 6 6 6 9 9 9 10 10 10 4 4 9 9 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 3 3 11 11 3 3 8 8 5 5 27 27 28 28 6 6 6 7 7 7 6 6 35 35 11 11 39 39 13 13 13 16 16 16 13 13 15 15 14 14 43 43 16 16 44 44 17 17 45 45 18 18 18 21 21 21 18 18 20 20 19 19 49 49 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 1 21 1 21 5 23 24 5 23 24 5 23 24 8 11 8 11 8 11 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 7 12 7 12 13 35 13 35 6 12 6 12 6 12 36 37 38 36 37 38 14 39 14 39 15 16 15 16 40 41 42 40 41 42 17 43 17 43 18 44 18 44 19 45 19 45 20 21 20 21 46 47 48 46 47 48 22 49 22 49 1 2 1 2 0.5856 179.5706 -179.4234 -0.4384 -44.4086 -166.736 76.4175 -166.6835 70.9891 -45.8575 76.7044 -45.6231 -162.4696 12.9269 -168.1818 131.6154 -49.4933 -107.852 71.0393 -48.6979 71.0033 -167.4913 -170.6479 -50.9467 70.5587 68.223 -172.0758 -50.5704 53.5878 173.0211 -66.951 175.9321 -64.6346 55.3932 -61.3885 58.0448 178.0727 60.4131 -61.4294 -178.8157 -176.6313 61.5263 -55.86 -61.2653 176.8923 59.506 -43.9761 -166.6115 77.5212 78.1432 -44.4923 -160.3596 -165.0391 72.3255 -43.5418 2.6064 -177.4722 -176.2125 3.7089 -138.9035 43.5229 39.9887 -137.5849 13.3017 -166.6297 135.0454 -44.8859 -108.7201 71.3485 143.9005 26.7836 -97.6033 -36.1708 -153.2877 82.3253 179.9582 4.5975 -2.5512 -177.9118 -0.0524 -179.9932 175.5711 -4.3696 -59.0159 60.0177 -179.4747 120.9283 -120.0381 0.4695 -179.9961 -0.1275 0.0637 179.9323 179.9974 -1.3343 0.1257 178.7941 179.1974 -0.1019 0.5137 -178.7855 -141.1778 39.9976 38.1478 -140.6767 -112.9137 6.996 125.871 65.8479 -174.2424 -55.3674 179.9997 0.4131 1.3267 -178.26 1.2272 -177.7581 -179.1697 1.8451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 90649 LenC2= 13933 LenP2D= 42781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.00D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00230 0.00246 0.00268 0.00294 0.00438 0.00465 0.00692 0.00728 0.00884 0.01151 0.01268 0.01390 0.01437 0.01576 0.01654 0.01825 0.01913 0.01934 0.01985 0.02090 0.02111 0.02118 0.02330 0.02531 0.02663 0.02804 0.02905 0.03034 0.03224 0.03578 0.04383 0.04672 0.04768 0.04897 0.05220 0.05279 0.05427 0.05474 0.05603 0.05843 0.05937 0.06598 0.06836 0.06922 0.07029 0.07207 0.07267 0.07563 0.07803 0.07882 0.08382 0.09621 0.10037 0.11988 0.13115 0.14663 0.15237 0.15668 0.15731 0.15848 0.15959 0.15989 0.15997 0.16000 0.16002 0.16003 0.16004 0.16009 0.16017 0.16045 0.16056 0.16087 0.16096 0.16151 0.16165 0.16247 0.16321 0.16633 0.17131 0.18920 0.20543 0.21809 0.22095 0.22412 0.22858 0.23023 0.23805 0.24334 0.24576 0.25640 0.25767 0.26807 0.27636 0.28038 0.28347 0.29157 0.29253 0.29697 0.29941 0.30348 0.31173 0.31756 0.32112 0.33302 0.33363 0.33779 0.33806 0.33948 0.33974 0.34026 0.34038 0.34068 0.34083 0.34098 0.34108 0.34119 0.34132 0.34173 0.34231 0.34247 0.34352 0.34422 0.34538 0.34757 0.34830 0.35020 0.35067 0.35140 0.35397 0.35688 0.35949 0.36908 0.37871 0.38833 0.40469 0.43887 0.45148 0.45211 0.45860 0.50133 0.55423 0.56774 0.57333 0.61151 0.68633 0.86958 RFO step: Lambda=-3.65011512D-08. 1 2 3 0.00167450 0.00000132 0.00000000 0.00000072 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 2.41219 2.64305 1.92565 1.92346 2.94302 2.94581 2.94720 2.94488 2.90532 2.09322 2.09736 2.90621 2.09237 2.09109 2.61611 2.78557 2.87982 2.09782 2.10271 2.87185 2.09089 2.08944 2.08801 2.09196 2.08869 2.08825 2.60893 2.07521 2.09357 2.08245 2.09629 2.75666 2.07541 2.86949 2.63461 2.09173 2.09096 2.07969 2.72334 2.08164 2.61575 2.07505 2.77621 2.08103 2.87272 2.61413 2.07612 2.09369 2.09254 2.80509 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1.93674 1.90548 1.89360 1.96667 1.89379 1.90242 1.93703 1.89597 1.86498 1.89980 1.92310 1.93248 1.91781 1.92514 1.86550 2.12793 2.00289 2.15229 1.98369 1.93106 1.91621 1.89241 1.89772 1.83664 2.14121 2.17319 1.96812 1.90771 1.94126 1.96861 1.88476 1.86627 1.89198 1.92762 1.93737 1.94432 1.88805 1.88941 1.87499 2.22728 2.01583 2.03855 1.91226 1.96852 1.95102 1.89416 1.85379 1.87970 2.19276 2.07342 2.01652 2.07456 2.06176 2.14686 1.93291 1.93636 1.96505 1.86770 1.87633 1.88152 2.22864 2.03791 2.01663 2.15017 2.06033 2.07256 2.23217 2.04388 2.00667 2.00377 2.12798 2.15131 1.94675 1.91515 1.92068 1.91047 1.90515 1.86376 2.22076 2.05641 2.00588 2.08620 2.20989 1.98709 -0.00154 3.14135 -3.12978 0.01311 -0.75036 -2.90254 1.35576 -2.86954 1.26147 -0.76342 1.36307 -0.78911 -2.81399 0.15318 -2.97558 2.23057 -0.89819 -1.96635 1.18808 -0.83408 1.24547 -2.90766 -2.95869 -0.87915 1.25091 1.23113 -2.97251 -0.84245 1.09610 -3.09299 -1.00428 -3.04982 -0.95572 1.13299 -0.93706 1.15704 -3.03744 1.09440 -1.00973 -3.06977 -3.06087 1.11819 -0.94185 -1.01541 -3.11954 1.10361 -0.82078 -2.95466 1.30889 1.28660 -0.84728 -2.86691 -2.94427 1.20503 -0.81460 0.09523 -3.00439 -3.06030 0.12326 -2.52749 0.55230 0.62714 -2.57626 0.25324 -2.92586 2.40834 -0.77076 -1.88665 1.21744 2.46704 0.35514 -1.76605 -0.63624 -2.74814 1.41386 3.13817 0.03176 0.05907 -3.04733 0.03053 -3.11281 3.13795 -0.00540 -1.03563 1.03580 -3.13695 2.10781 -2.10395 0.00649 -3.13320 0.00670 0.00656 -3.13672 -3.12144 0.00287 0.02182 -3.13705 -3.13718 0.03881 0.02180 -3.08538 -2.91860 0.23952 0.18921 -2.93586 -3.13341 -1.01330 1.03262 -0.00858 2.11152 -2.12574 -3.12347 0.03712 0.03606 -3.08653 0.02784 -3.11516 -3.13228 0.00790 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000009 0.009366 0.001674 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.107163e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 50 51 4 6 9 10 5 23 24 7 25 26 8 11 8 27 28 12 29 30 31 32 33 34 13 35 36 37 38 14 39 15 16 40 41 42 17 43 18 44 19 45 20 21 46 47 48 22 49 1.2765 1.3986 1.019 1.0178 1.5574 1.5589 1.5596 1.5584 1.5374 1.1077 1.1099 1.5379 1.1072 1.1066 1.3844 1.4741 1.5239 1.1101 1.1127 1.5197 1.1065 1.1057 1.1049 1.107 1.1053 1.1051 1.3806 1.0982 1.1079 1.102 1.1093 1.4588 1.0983 1.5185 1.3942 1.1069 1.1065 1.1005 1.4411 1.1016 1.3842 1.0981 1.4691 1.1012 1.5202 1.3833 1.0986 1.1079 1.1073 1.4844 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 22 22 50 4 4 4 6 6 9 3 3 3 5 5 23 4 4 4 7 7 25 3 3 8 5 5 5 8 8 27 6 6 7 3 3 3 29 29 30 3 3 3 32 32 33 6 6 13 8 8 8 36 36 37 11 11 14 13 13 15 14 14 14 40 40 41 14 14 17 16 16 18 17 17 19 18 18 20 19 19 19 46 46 47 19 19 22 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 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 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 50 51 51 6 9 10 9 10 10 5 23 24 23 24 24 7 25 26 25 26 26 8 11 11 8 27 28 27 28 28 7 12 12 29 30 31 30 31 31 32 33 34 33 34 34 13 35 35 36 37 38 37 38 38 14 39 39 15 16 16 40 41 42 41 42 42 17 43 43 18 44 44 19 45 45 20 21 21 46 47 48 47 48 48 22 49 49 2 21 21 117.7466 122.8492 119.3994 111.4627 106.9041 109.7729 110.9596 109.1814 108.496 112.6817 108.504 109.0031 110.9868 108.6292 106.8545 108.8495 110.1864 110.725 109.8822 110.3017 106.8847 121.9253 114.7579 123.3124 113.6531 110.6431 109.7885 108.4251 108.7359 105.2339 122.6789 124.517 112.7658 109.3037 111.2239 112.7908 107.9905 106.9309 108.4042 110.4438 111.008 111.4014 108.1762 108.2541 107.4269 127.6013 115.5062 116.8044 109.5609 112.7927 111.7824 108.5259 106.2123 107.7033 125.6363 118.7917 115.5442 118.8609 118.1329 123.0061 110.7425 110.9498 112.587 107.0121 107.5051 107.8055 127.6885 116.7658 115.5456 123.1989 118.0477 118.746 127.886 117.107 114.9804 114.8154 121.9189 123.2583 111.5386 109.7296 110.0497 109.4537 109.1633 106.7862 127.2459 117.8203 114.9257 119.5265 126.6236 113.8498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 50 50 51 51 6 6 6 9 9 9 10 10 10 4 4 9 9 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 3 3 11 11 3 3 8 8 5 5 27 27 28 28 6 6 6 7 7 7 6 6 35 35 11 11 39 39 13 13 13 16 16 16 13 13 15 15 14 14 43 43 16 16 44 44 17 17 45 45 18 18 18 21 21 21 18 18 20 20 19 19 49 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 22 22 22 22 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 1 21 1 21 5 23 24 5 23 24 5 23 24 8 11 8 11 8 11 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 7 12 7 12 13 35 13 35 6 12 6 12 6 12 36 37 38 36 37 38 14 39 14 39 15 16 15 16 40 41 42 40 41 42 17 43 17 43 18 44 18 44 19 45 19 45 20 21 20 21 46 47 48 46 47 48 22 49 22 49 1 2 1 -0.0956 179.9739 -179.289 0.7805 -42.9708 -166.2834 77.7001 -164.3836 72.3037 -43.7128 78.1268 -45.1858 -161.2024 8.7486 -170.5062 127.7726 -51.4823 -112.6934 68.0518 -47.7808 71.3692 -166.5883 -169.5113 -50.3614 71.6811 70.5453 -170.3048 -48.2623 62.7894 -177.2263 -57.5512 -174.7492 -54.7649 64.9102 -53.7026 66.2817 -174.0432 62.7044 -57.8526 -175.8853 -175.3758 64.0672 -53.9655 -58.1804 -178.7374 63.2299 -47.0446 -169.3026 74.9784 73.6996 -48.5585 -164.2774 -168.713 69.029 -46.69 5.4689 -172.1132 -175.3408 7.0771 -144.7737 31.6785 35.9831 -147.5647 14.5209 -167.6395 137.997 -44.1634 -108.0836 69.7559 141.2732 20.2717 -101.2707 -36.5198 -157.5213 80.9363 179.81 1.8192 3.3976 -174.5932 1.7369 -178.36 179.7854 -0.3115 -59.3962 59.2887 -179.7874 120.7057 -120.6094 0.3144 -179.5008 0.3966 0.398 -179.7045 -178.8359 0.1644 1.2656 -179.7341 -179.7461 2.2383 1.2602 -176.7554 -167.1747 13.7872 10.8765 -168.1615 -179.5857 -58.1242 59.1012 -0.5622 120.8994 -121.8753 -178.9498 2.1444 2.0943 -176.8115 1.6105 -178.4648 -179.4566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:15,20,12,9,10,17,5,16,18,7,13,11,4,21,14,19,8,6,22,3,2,1/E:(4,5)/CRV:6.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:51O1NCCCC3CC3CCC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s3;s6;s8;s11;s13;s14;s14;s16;s17;s18;s19;s19;s1s2s21;s4;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s15;s15;s15;s16;s17;s18;s20;s20;s20;s21;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7685930 0.0705856 0.0685523 -9.90987 -9.90315 -9.90129 -9.89884 -9.89649 -9.89503 -9.89367 -9.89319 -9.89313 -9.88759 -9.88504 -9.88202 -9.88089 -9.88026 -9.87702 -9.87466 -9.87305 -0.95404 -0.82301 -0.77747 -0.76358 -0.74717 -0.71562 -0.71137 -0.68751 -0.65952 -0.63799 -0.62387 -0.61749 -0.61406 -0.60605 -0.57260 -0.55016 -0.53165 -0.51522 -0.50089 -0.49478 -0.47537 -0.45831 -0.44394 -0.43298 -0.42808 -0.41784 -0.40731 -0.39901 -0.39403 -0.38303 -0.37813 -0.37605 -0.37453 -0.37379 -0.36298 -0.35457 -0.35187 -0.34993 -0.34876 -0.34514 -0.33721 -0.32515 -0.32177 -0.31996 -0.31841 -0.30823 -0.30577 -0.30235 -0.29637 -0.29262 -0.28873 -0.27510 -0.26949 -0.25813 -0.25058 -0.23146 -0.22250 -0.20417 -0.19204 -0.17048 -0.08658 -0.04198 -0.00141 0.02837 0.05440 0.06016 0.06306 0.07981 0.08210 0.09108 0.10015 0.10201 0.11054 0.11556 0.11688 0.12291 0.12576 0.13153 0.13367 0.13495 0.14412 0.14937 0.15131 0.15503 0.15785 0.15941 0.16426 0.16717 0.17199 0.17294 0.17497 0.18637 0.18884 0.19178 0.19584 0.19750 0.20106 0.20930 0.21580 0.21784 0.21911 0.22959 0.23296 0.23554 0.23926 0.24144 0.24230 0.24713 0.25230 0.25726 0.26087 0.27067 0.27354 0.28562 0.28857 0.29103 0.29509 0.30648 0.31434 0.31525 0.31890 0.32342 0.32899 0.33262 0.33698 0.34065 0.34892 0.35189 0.35868 0.36232 0.36724 0.37124 0.37987 0.38689 0.39106 0.40150 0.40376 0.41041 0.41241 0.41689 0.42228 0.42491 0.42992 0.43386 0.43982 0.45231 0.45555 0.46120 0.47127 0.47190 0.48069 0.49417 0.49845 0.50366 0.52046 0.52495 0.53082 0.53299 0.53673 0.54232 0.54505 0.55399 0.55923 0.57972 0.58330 0.58890 0.60776 0.61353 0.62526 0.63991 0.65380 0.66102 0.67782 0.69399 0.70588 0.71686 0.74236 0.77418 0.78053 0.79225 0.82218 0.82556 0.86660 0.87636 0.89124 0.90606 0.91325 0.91601 0.92433 0.93788 0.94894 0.96087 0.96607 0.97463 0.98072 1.00054 1.00885 1.01556 1.02372 1.03549 1.07499 1.07642 1.08481 1.08961 1.10383 1.10946 1.11992 1.12384 1.13194 1.14075 1.14517 1.15036 1.15425 1.15851 1.17564 1.20749 1.21905 1.22811 1.26290 1.26724 1.28905 1.29901 1.31395 1.32468 1.33256 1.36029 1.37066 1.38643 1.40418 1.41847 1.44392 1.46974 1.48488 1.69598 22.34028 22.43486 22.48586 22.51698 22.56084 22.58398 22.60026 22.62863 22.64600 22.64845 22.65165 22.65843 22.67325 22.70567 22.71930 22.72457 22.77857 22.79035 22.81663 22.83035 31.46348 41.57149 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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5PX 5PY 5PZ 6PX 6PY 6PZ 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 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -4.0041 -0.9896 -2.4716 4.8085 -157.3009 -125.6465 -131.4563 -11.0484 -17.7718 6.8537 -19.1663 12.4880 6.6783 -11.0484 -17.7718 6.8537 -293.1360 12.8635 -14.9454 34.9240 -70.9739 -146.3358 49.1602 -6.3438 -3.6295 45.1831 -20581.4213 -1417.5342 -778.0492 -710.8319 -1161.8123 -38.6727 7.4753 -31.5472 19.6576 -3067.7234 -2941.3441 -348.7555 254.4007 -34.9511 -84.4299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:15,20,12,9,10,17,5,16,18,7,13,11,4,21,14,19,8,6,22,3,2,1/E:(4,5)/CRV:6.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:51O1NCCCC3CC3CCC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s3;s6;s8;s11;s13;s14;s14;s16;s17;s18;s19;s19;s1s2s21;s4;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s15;s15;s15;s16;s17;s18;s20;s20;s20;s21;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7436274 0.0691937 0.0659546 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= 261 261 261 261 261 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 90649 LenC2= 13819 LenP2D= 42352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.15D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 260 260 260 261 261 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -907.639322696365 -907.836211070859 -0.196888374494 -908.004775218145 -0.168564147286 -905.028617330562 2.976157887582 -907.821698462736 -2.793081132174 -908.168778331298 -0.347079868562 -908.197538689921 -0.028760358623 -908.204861954582 -0.007323264660 -908.205805689759 -0.000943735177 -908.206041573679 -0.000235883921 -908.206043248692 -0.000001675013 -908.206087354536 -0.000044105844 -908.206087047818 0.000000306718 -908.206087822948 -0.000000775130 -908.206088016761 -0.000000193813 -908.206088059719 -0.000000042958 -908.206088062459 -0.000000002740 -908.206088062596 -0.000000000136 -908.206088062609 -0.000000000014 -908.206088063 19 9.046033900682e+02 -5.416269301654e+03 1.950908491791e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114891. IVT= 253840 IEndB= 253840 NGot= 939524096 MDV= 187267886 LenX= 187267886 LenY= 187190161 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57534508e+00 -3.89346240e-01 -9.72412634e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.049821589 0.015959750 0.040374747 0.008879970 -0.013622370 -0.016132732 -0.010661845 -0.003585418 -0.001194417 0.001842718 0.001131127 0.000120098 -0.003326292 0.001425934 0.001001930 -0.008660000 -0.015276904 0.006582651 0.000140736 -0.001989307 0.002601517 -0.007744157 0.018647132 -0.002880260 0.004714869 0.000032292 -0.000560355 0.003194496 0.000212253 0.001532010 -0.014743430 -0.007898860 -0.008275548 -0.003187819 -0.004538240 -0.007820915 0.040565404 0.011958113 0.011084193 -0.012141602 -0.032782221 -0.010419501 -0.008918768 -0.006293816 -0.002839958 0.017813525 0.024475660 0.007444575 -0.028317976 -0.009354249 -0.006350570 0.016637369 0.014083034 0.000814269 -0.013345792 0.015758462 0.016421821 0.004092977 0.002132640 0.004889275 0.015117327 -0.017157961 -0.013209322 -0.052264269 -0.005703097 -0.027355177 -0.001399717 -0.006256544 0.004391589 0.000089438 -0.001871485 -0.007098592 0.002236634 0.000860594 0.006900197 -0.006973188 0.002710228 -0.000142481 0.002938969 0.008674664 -0.001647522 -0.003042883 0.002773880 -0.008345637 -0.005636581 -0.001414960 0.002825965 -0.000323018 0.000468599 -0.006448162 0.006109856 -0.003117137 0.001309939 -0.005703214 -0.004252348 0.001683914 0.006426846 -0.001554729 0.000346675 -0.000146231 0.005793505 0.002226584 0.002782079 -0.009849507 0.000742580 -0.006355774 0.006065404 -0.002162928 0.007966217 -0.003595867 0.002461439 0.005198474 0.006123216 0.002951324 -0.003591025 0.006617973 0.001623469 -0.005655044 -0.005087192 0.002096128 -0.004994019 -0.003518398 -0.005314838 0.008398808 0.003733107 0.001673522 -0.000861459 0.008295580 0.002174747 0.001869487 -0.009404565 -0.001216742 -0.003333651 0.006299190 0.004993122 0.008866303 0.001278373 0.000237469 -0.007249424 0.002342878 0.000392798 0.007780591 -0.001451113 -0.000599048 -0.006478091 0.000035910 -0.004663496 0.005444228 0.000580142 0.002628116 -0.003873637 0.001106651 0.000151534 0.052264269 0.011094989 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -908.229042522197 -908.229100312143 -0.000057789946 -908.229042379642 0.000057932501 -908.229041076706 0.000001302936 -908.229042894295 -0.000001817589 -908.229042952817 -0.000000058522 -908.229043023186 -0.000000070369 -908.229043037873 -0.000000014687 -908.229043037983 -0.000000000110 -908.229043038093 -0.000000000111 -908.229043038101 -0.000000000008 -908.229043038 11 9.033264215129e+02 -5.371682683801e+03 1.929250676763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114891. IVT= 253840 IEndB= 253840 NGot= 939524096 MDV= 187267886 LenX= 187267886 LenY= 187190161 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.715183 -14.008883 -9.993601 -9.925572 -9.923879 -9.916849 -9.913247 -9.911476 -9.907391 -9.906303 -9.904396 -9.903840 -9.903256 -9.900683 -9.898407 -9.897623 -9.891872 -9.889266 -9.888207 -9.884610 -9.879972 -9.872567 -0.925431 -0.811151 -0.774397 -0.759494 -0.742405 -0.714518 -0.707680 -0.686238 -0.657288 -0.636651 -0.627210 -0.615887 -0.613939 -0.606924 -0.572699 -0.547026 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0.322502 0.325412 0.330962 0.333122 0.339389 0.342290 0.348904 0.352438 0.359904 0.361631 0.365938 0.376704 0.388669 0.391524 0.394721 0.401320 0.408294 0.409718 0.410351 0.418809 0.420029 0.425424 0.433091 0.433732 0.438838 0.440936 0.450839 0.461407 0.471823 0.473779 0.483750 0.491109 0.499362 0.509357 0.515352 0.520095 0.523437 0.524902 0.537183 0.540286 0.544578 0.562963 0.576082 0.583533 0.591002 0.601730 0.612351 0.621807 0.625628 0.652150 0.670802 0.683117 0.704548 0.710416 0.741108 0.772422 0.783442 0.792804 0.809523 0.822465 0.862302 0.881499 0.893924 0.900970 0.911303 0.920573 0.924565 0.932770 0.942050 0.953802 0.962108 0.969255 0.982160 0.994874 1.005112 1.010549 1.024436 1.054007 1.066134 1.069197 1.077895 1.080987 1.084793 1.099274 1.105248 1.113434 1.116116 1.122151 1.135650 1.140598 1.156154 1.169830 1.191205 1.204008 1.208834 1.214326 1.240353 1.262860 1.276351 1.287411 1.290948 1.296532 1.322484 1.331674 1.355388 1.387763 1.409891 1.430413 1.449460 1.470207 1.477609 1.698824 22.332590 22.431290 22.479501 22.509237 22.563156 22.581483 22.588603 22.625758 22.633189 22.638352 22.646157 22.652034 22.662107 22.687888 22.702025 22.713228 22.758896 22.774648 22.787357 22.799404 31.459115 41.571612 29.117912 22.046223 15.958777 15.956810 15.956166 15.960137 15.954423 15.956342 15.954282 15.954596 15.955119 15.952552 15.954436 15.954102 15.955606 15.956817 15.957657 15.957156 15.955597 15.956275 15.956298 15.955045 2.467729 2.137792 1.372276 1.479961 1.504056 1.386780 1.481764 1.520838 1.523375 1.508250 1.400248 1.413303 1.392914 1.420099 1.492986 1.552952 1.483286 1.405692 1.426323 1.348227 1.256016 1.176369 1.284669 1.194396 1.165253 1.172399 1.168196 1.131392 1.225334 1.229822 0.937454 1.132322 0.951140 1.006345 1.236538 1.092530 1.174445 1.217305 1.384983 1.299170 1.454224 1.229112 1.126477 1.288103 1.331780 1.418375 1.227588 1.310947 1.289221 1.231622 1.072573 1.193919 1.260851 1.273910 1.408230 1.200159 1.973577 1.272778 2.360625 1.301881 1.425223 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2.038855 2.553588 2.097645 2.029987 2.278202 2.400021 2.579994 2.081626 2.213346 2.848269 2.691327 2.927235 3.031091 2.819760 3.005776 2.970665 3.001312 3.054090 2.889058 3.092788 3.052331 3.018579 2.937773 2.967767 3.013658 2.953554 2.808941 2.720315 2.784850 2.835566 2.693033 2.631439 2.584363 2.669083 2.638304 2.720118 2.761978 2.788079 2.623285 2.753586 2.619623 2.729165 2.706238 2.955651 2.822022 2.920269 2.724111 2.764263 2.714959 2.756500 2.766341 2.701258 3.059790 2.718102 3.007405 2.846381 3.115823 2.861186 2.870250 2.844148 2.894953 5.124845 57.412101 57.412788 57.410306 57.402703 57.408643 57.408758 57.403728 57.390929 57.393490 57.397094 57.390854 57.396763 57.398797 57.382182 57.396803 57.392792 57.401366 57.393317 57.395522 57.392866 80.074456 105.845543 9.033264215129D+02 PT20083.300S Mon May 1 22:40:47 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13242 0.85928 0.96912 0.83408 1.19664 1.10599 1.11391 0.32787 0.38071 0.32088 1.15913 0.83127 0.82645 0.72536 0.99735 1.11759 1.03273 0.22305 0.43753 0.28494 1.17436 0.81392 0.72165 0.53985 0.86051 0.85774 0.85597 0.01132 -0.03681 -0.03379 1.17427 0.81414 0.72296 0.63677 0.87254 0.87960 0.91990 0.13518 0.09243 0.20886 1.17423 0.81420 0.72226 0.61853 0.90658 0.87520 0.90498 0.19904 0.07173 0.18354 1.17434 0.81377 0.74368 0.46330 0.89344 0.90005 0.81278 -0.11218 -0.07278 0.14601 1.17423 0.81414 0.72528 0.62686 0.87865 0.90841 0.90635 0.08824 0.19248 0.19486 1.17441 0.81385 0.74836 0.42448 0.88086 0.88947 0.79263 -0.01119 -0.02222 0.11613 1.17424 0.81421 0.72562 0.71307 0.92434 0.87538 0.91595 0.24285 0.16516 0.23946 1.17424 0.81421 0.72619 0.70083 0.92503 0.92623 0.86421 0.23305 0.26102 0.14170 1.17431 0.81378 0.74984 0.56023 0.93222 0.93771 0.77171 0.01825 0.14777 0.25603 1.17417 0.81424 0.72416 0.72888 0.92365 0.91119 0.91173 0.20111 0.22958 0.22698 1.17436 0.81381 0.75318 0.54358 0.91881 0.92567 0.78744 0.04671 0.12981 0.23737 1.17440 0.81386 0.75828 0.37310 0.93031 0.89049 0.76310 -0.08055 -0.21637 0.17383 1.17414 0.81425 0.72252 0.73949 0.93905 0.88916 0.92440 0.25798 0.17806 0.21660 1.17435 0.81391 0.75203 0.54256 0.92135 0.92308 0.78852 0.05786 0.16555 0.25561 1.17439 0.81393 0.76228 0.46334 0.92457 0.93964 0.76040 0.03915 0.10231 0.21782 1.17437 0.81392 0.75560 0.53224 0.92179 0.92632 0.77896 0.02994 0.15122 0.26547 1.17444 0.81387 0.76367 0.38445 0.91554 0.79959 0.85602 -0.09063 0.04406 -0.06062 1.17416 0.81426 0.72675 0.71980 0.93295 0.92359 0.89289 0.17206 0.23082 0.19956 1.17432 0.81399 0.74712 0.55247 0.89023 0.85067 0.90110 0.13548 0.22792 0.18426 1.17450 0.81404 0.79307 0.19336 0.91739 0.77968 0.81564 0.13283 0.11971 0.05508 0.51956 0.27394 0.51852 0.27785 0.51993 0.26325 0.51966 0.26973 0.51758 0.26356 0.51653 0.26157 0.51463 0.26078 0.51485 0.25932 0.51711 0.26907 0.51595 0.26875 0.51485 0.25900 0.51606 0.25533 0.52417 0.22381 0.51567 0.25402 0.51345 0.22799 0.51377 0.25937 0.52224 0.23554 0.51215 0.25473 0.51220 0.25885 0.51976 0.24612 0.52094 0.25559 0.52383 0.23533 0.51986 0.24715 0.50841 0.24836 0.51569 0.26860 0.50637 0.23580 0.52122 0.26465 0.49288 0.18311 0.49658 0.19387 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.240911 -0.635411 0.235298 -0.456651 -0.470294 0.237595 -0.509511 0.193213 -0.790272 -0.766721 -0.361856 -0.845679 -0.330742 0.419571 -0.855634 -0.394818 -0.197824 -0.349826 0.399606 -0.786829 -0.477570 0.204707 0.206502 0.203632 0.216817 0.210611 0.218854 0.221900 0.224586 0.225839 0.213816 0.215301 0.226148 0.228612 0.252024 0.230318 0.258557 0.226867 0.242219 0.233125 0.228949 0.234127 0.223463 0.240840 0.232990 0.243227 0.215714 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0.18046 0.18741 0.18962 0.19597 0.19912 0.19986 0.20201 0.20993 0.21463 0.21986 0.22420 0.22865 0.22987 0.23367 0.24216 0.24824 0.24952 0.25309 0.25965 0.26247 0.26604 0.27699 0.28162 0.29051 0.29475 0.30070 0.30569 0.30952 0.31100 0.31669 0.32250 0.32541 0.33096 0.33312 0.33939 0.34229 0.34890 0.35244 0.35990 0.36163 0.36594 0.37670 0.38867 0.39152 0.39472 0.40132 0.40829 0.40972 0.41035 0.41881 0.42003 0.42542 0.43309 0.43373 0.43884 0.44094 0.45084 0.46141 0.47182 0.47378 0.48375 0.49111 0.49936 0.50936 0.51535 0.52009 0.52344 0.52490 0.53718 0.54029 0.54458 0.56296 0.57608 0.58353 0.59100 0.60173 0.61235 0.62181 0.62563 0.65215 0.67080 0.68312 0.70455 0.71042 0.74111 0.77242 0.78344 0.79280 0.80952 0.82246 0.86230 0.88150 0.89392 0.90097 0.91130 0.92057 0.92456 0.93277 0.94205 0.95380 0.96211 0.96926 0.98216 0.99487 1.00511 1.01055 1.02444 1.05401 1.06613 1.06920 1.07790 1.08099 1.08479 1.09927 1.10525 1.11343 1.11612 1.12215 1.13565 1.14060 1.15615 1.16983 1.19121 1.20401 1.20883 1.21433 1.24035 1.26286 1.27635 1.28741 1.29095 1.29653 1.32248 1.33167 1.35539 1.38776 1.40989 1.43041 1.44946 1.47021 1.47761 1.69882 22.33259 22.43129 22.47950 22.50924 22.56316 22.58148 22.58860 22.62576 22.63319 22.63835 22.64616 22.65203 22.66211 22.68789 22.70203 22.71323 22.75890 22.77465 22.78736 22.79940 31.45911 41.57161 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 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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 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1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13251 0.85922 0.97071 0.85834 1.14426 1.15355 1.08168 0.32346 0.39182 0.37862 1.15915 0.83128 0.82594 0.73375 0.99047 1.03509 1.10713 0.21753 0.30973 0.42707 1.17440 0.81392 0.72129 0.54903 0.85659 0.85079 0.85119 0.02176 -0.02053 -0.02394 1.17431 0.81416 0.72179 0.65109 0.86740 0.87500 0.91271 0.13158 0.10321 0.18942 1.17427 0.81422 0.72140 0.63443 0.90447 0.86263 0.89669 0.20321 0.07223 0.16925 1.17440 0.81382 0.74340 0.47941 0.88244 0.89488 0.79912 -0.10146 -0.12138 0.17778 1.17427 0.81416 0.72340 0.65057 0.87252 0.90096 0.89833 0.09082 0.18603 0.19433 1.17446 0.81389 0.74916 0.45402 0.87615 0.88870 0.77330 -0.02984 -0.04268 0.13998 1.17427 0.81423 0.72456 0.72044 0.91835 0.87581 0.90361 0.23339 0.17927 0.22304 1.17428 0.81423 0.72478 0.70963 0.91961 0.91523 0.86262 0.23594 0.24895 0.14410 1.17438 0.81381 0.74795 0.59451 0.91939 0.92773 0.75656 0.00226 0.14525 0.26120 1.17420 0.81426 0.72165 0.74944 0.91969 0.90407 0.90500 0.20821 0.22411 0.22186 1.17440 0.81386 0.75121 0.57489 0.91458 0.91538 0.77858 0.03518 0.13655 0.24394 1.17445 0.81392 0.75890 0.39323 0.92145 0.87982 0.75556 -0.05820 -0.20177 0.16545 1.17417 0.81427 0.72119 0.74423 0.93492 0.88038 0.92030 0.25660 0.17241 0.21429 1.17440 0.81394 0.75228 0.56050 0.91476 0.90874 0.78402 0.03817 0.15284 0.25422 1.17441 0.81394 0.75841 0.50483 0.92263 0.91871 0.76080 0.03261 0.09256 0.21359 1.17441 0.81397 0.75301 0.55695 0.91027 0.90689 0.78374 -0.00157 0.15496 0.24909 1.17450 0.81393 0.76243 0.41281 0.90674 0.86034 0.77232 -0.12583 -0.07493 0.08648 1.17417 0.81426 0.72151 0.75314 0.95897 0.88264 0.89773 0.25083 0.18715 0.19277 1.17433 0.81403 0.74428 0.57474 0.88479 0.88711 0.85183 0.10127 0.17145 0.23761 1.17459 0.81403 0.79086 0.23684 0.90787 0.79694 0.76447 0.11486 0.07665 0.11129 0.51504 0.28385 0.51393 0.28654 0.51442 0.27838 0.51467 0.27869 0.51194 0.27035 0.50994 0.27240 0.51091 0.26882 0.51068 0.26352 0.51348 0.28069 0.51170 0.27742 0.51162 0.25831 0.51232 0.26392 0.51936 0.25641 0.51024 0.26492 0.50979 0.23084 0.50749 0.26947 0.51763 0.24514 0.50722 0.26034 0.50707 0.25724 0.51421 0.26052 0.51514 0.26914 0.51851 0.27072 0.51503 0.27076 0.50042 0.19006 0.50688 0.27433 0.50660 0.26857 0.51767 0.29752 0.48910 0.18132 0.49530 0.20133 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.294183 -0.637149 0.205488 -0.440693 -0.452800 0.257581 -0.505397 0.202855 -0.766970 -0.749357 -0.343043 -0.842486 -0.338559 0.397185 -0.832763 -0.353870 -0.192485 -0.301734 0.411202 -0.833182 -0.441443 0.211625 0.201105 0.199524 0.207200 0.206638 0.217719 0.217658 0.220265 0.225801 0.205832 0.210879 0.230074 0.223758 0.224225 0.224838 0.259375 0.223039 0.237233 0.232441 0.235694 0.225271 0.215719 0.210778 0.214206 0.309519 0.218798 0.224833 0.184808 0.329575 0.303371 0.00000 -2.26052827e+00 -6.94593212e-01 -7.29051706e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7457 -1.7655 -1.8531 6.2900 -167.9480 -121.6066 -136.4529 -16.9860 -12.8418 7.0766 -25.9455 20.3959 5.5496 -16.9860 -12.8418 7.0766 -423.6520 3.8715 -8.9742 51.9389 -113.0937 -109.8663 20.3949 -1.2529 -9.6321 44.2273 -22090.1123 -1611.5299 -639.6873 -1072.9502 -873.2915 -85.9914 -13.6749 7.2515 -24.7795 -3023.9470 -3214.4013 -365.7238 226.3808 -64.9992 -43.1467 0 -908.229043 6.153E-9 1.264E-5 -19.2898487,15.1638649,4.1259837,-12.6286998,-9.5475769,5.261315 C01 [X(C20H29N1O1)] -2.2605283 -0.6945932 -0.7290517 @ -0.000021081 0.000011793 0.000015504 -0.000010721 -0.000008674 -0.000004160 0.000003119 -0.000004073 -0.000018654 -0.000002641 0.000008195 0.000000240 0.000001219 0.000002309 -0.000002062 0.000029973 -0.000021092 -0.000004190 0.000002426 -0.000013534 -0.000000520 -0.000025342 -0.000002630 -0.000013015 -0.000002853 0.000009861 0.000014218 0.000003788 -0.000002694 0.000022948 -0.000006056 0.000017084 0.000016931 -0.000006365 0.000016476 -0.000001946 -0.000028294 -0.000002642 -0.000003106 -0.000004065 -0.000000058 -0.000005460 0.000008798 0.000004152 0.000024574 -0.000008847 0.000009675 -0.000005936 0.000031535 0.000005404 0.000016063 -0.000022386 -0.000011367 -0.000003385 0.000053024 -0.000052554 -0.000044474 -0.000012486 0.000023235 0.000003415 -0.000007153 0.000039850 0.000028320 0.000006673 0.000009055 -0.000021327 -0.000000581 0.000006542 -0.000004990 0.000003948 -0.000000620 0.000001818 -0.000002070 -0.000001842 -0.000011308 0.000005452 -0.000006738 -0.000001816 -0.000004732 -0.000001157 -0.000002455 0.000006843 -0.000000328 0.000001467 0.000005579 0.000000678 -0.000000447 0.000000171 -0.000007325 0.000004587 -0.000000699 -0.000001348 -0.000001092 0.000004811 0.000005623 -0.000002382 -0.000003865 0.000004640 -0.000005121 -0.000001274 -0.000003592 -0.000005736 -0.000002683 -0.000001068 0.000001602 0.000007604 -0.000010296 0.000009425 -0.000001889 -0.000004162 -0.000001380 0.000004837 -0.000003459 -0.000006901 0.000007473 -0.000006058 -0.000006692 0.000003159 0.000002258 -0.000011553 0.000004505 0.000001001 -0.000001515 -0.000014683 -0.000003467 0.000002303 0.000001873 -0.000009059 -0.000006813 0.000004209 0.000011481 0.000002660 0.000001909 0.000005396 -0.000002460 0.000020753 -0.000013616 -0.000010292 -0.000010038 -0.000015815 0.000005160 -0.000015685 0.000007346 0.000007015 -0.000004694 -0.000001838 0.000014062 -0.000002795 0.000008189 0.000012128 0.000000299 0.000000866 0.000006749 270.22009999999983 AuxInfo=1/0/N:15,20,12,9,10,17,5,16,18,7,13,11,4,21,14,19,8,6,22,3,2,1/E:(4,5)/CRV:6.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:51O1NCCCC3CC3CCC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s3;s6;s8;s11;s13;s14;s14;s16;s17;s18;s19;s19;s1s2s21;s4;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s15;s15;s15;s16;s17;s18;s20;s20;s20;s21;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000030211 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.22009999999983 0 1 AuxInfo=1/0/N:15,20,12,9,10,17,5,16,18,7,13,11,4,21,14,19,8,6,22,3,2,1/E:(4,5)/CRV:6.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:51O1NCCCC3CC3CCC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s3;s6;s8;s11;s13;s14;s14;s16;s17;s18;s19;s19;s1s2s21;s4;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s15;s15;s15;s16;s17;s18;s20;s20;s20;s21;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27207.inp" -scrdir="/scratch/" chk=000030211-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 000030211 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000317 0.000054 0.077280 0.024257 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.460130e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1630.8765268376 278 644 278 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C20H29NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:15,20,12,9,10,17,5,16,18,7,13,11,4,21,14,19,8,6,22,3,2,1/E:(4,5)/CRV:6.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:51O1NCCCC3CC3CCC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s3;s6;s8;s11;s13;s14;s14;s16;s17;s18;s19;s19;s1s2s21;s4;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s15;s15;s15;s16;s17;s18;s20;s20;s20;s21;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7436274 0.0691937 0.0659546 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 90649 LenC2= 13819 LenP2D= 42352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.15D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 259 260 260 260 260 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -907.696423199853 -907.782608648280 -0.086185448427 -907.239646779429 0.542961868851 -908.090953674703 -0.851306895274 -907.988889351200 0.102064323503 -908.181296982177 -0.192407630977 -908.218214191055 -0.036917208879 -908.226332602128 -0.008118411073 -908.228511341208 -0.002178739080 -908.228714211680 -0.000202870472 -908.228823756904 -0.000109545223 -908.228830070833 -0.000006313930 -908.229002512288 -0.000172441455 -908.229001727929 0.000000784359 -908.229003094340 -0.000001366411 -908.229003190317 -0.000000095976 -908.229003274335 -0.000000084019 -908.229003280911 -0.000000006575 -908.229003281030 -0.000000000119 -908.229003281113 -0.000000000083 -908.229003281185 -0.000000000072 -908.229003281 21 9.033266555394e+02 -5.371683329648e+03 1.929251143990e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115359. IVT= 254308 IEndB= 254308 NGot= 939524096 MDV= 187267418 LenX= 187267418 LenY= 187189693 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= 38781 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523304 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762875988. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 4.39D+03 6.46D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.04D+03 4.59D+00. 153 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 3.02D+00 1.51D-01. 153 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 6.20D-04 2.21D-03. 71 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 5.91D-08 3.18D-05. 4 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 4.06D-12 2.52D-07. 1 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 1.41D-15 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 688 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 348.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 659.256 -7.338 231.185 -15.648 -12.177 155.260 1421.485 37.539 440.338 -80.492 -40.907 267.987 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4864.400S Mon May 1 23:01:20 2017 -18.71519 -14.00888 -9.99360 -9.92557 -9.92387 -9.91684 -9.91324 -9.91146 -9.90738 -9.90630 -9.90439 -9.90383 -9.90325 -9.90067 -9.89840 -9.89762 -9.89187 -9.88926 -9.88820 -9.88461 -9.87997 -9.87257 -0.92543 -0.81115 -0.77439 -0.75949 -0.74240 -0.71452 -0.70768 -0.68623 -0.65728 -0.63665 -0.62721 -0.61588 -0.61394 -0.60692 -0.57270 -0.54702 -0.53194 -0.51486 -0.49957 -0.49178 -0.47696 -0.45725 -0.44483 -0.43013 -0.42805 -0.41657 -0.40786 -0.39911 -0.38917 -0.38337 -0.37874 -0.37713 -0.37658 -0.36607 -0.35948 -0.35523 -0.35090 -0.34961 -0.34410 -0.34251 -0.33649 -0.33301 -0.32512 -0.31974 -0.31232 -0.31088 -0.30825 -0.30470 -0.30151 -0.29866 -0.29528 -0.27886 -0.27181 -0.26387 -0.25731 -0.23473 -0.21479 -0.20386 -0.18687 -0.16822 -0.10198 -0.04986 -0.00852 0.02144 0.04241 0.05951 0.06591 0.06992 0.07698 0.08802 0.09105 0.09536 0.11081 0.11117 0.11290 0.11808 0.12351 0.12602 0.12752 0.12886 0.13685 0.14070 0.14486 0.14977 0.15155 0.15341 0.15922 0.16131 0.16536 0.17091 0.17287 0.17767 0.18047 0.18742 0.18963 0.19598 0.19912 0.19987 0.20202 0.20993 0.21463 0.21986 0.22421 0.22866 0.22989 0.23369 0.24219 0.24826 0.24953 0.25311 0.25967 0.26249 0.26604 0.27700 0.28163 0.29053 0.29476 0.30072 0.30569 0.30953 0.31099 0.31671 0.32249 0.32543 0.33098 0.33311 0.33940 0.34231 0.34892 0.35245 0.35992 0.36163 0.36595 0.37670 0.38867 0.39155 0.39471 0.40133 0.40830 0.40972 0.41035 0.41881 0.42004 0.42544 0.43311 0.43374 0.43886 0.44095 0.45087 0.46142 0.47186 0.47378 0.48378 0.49111 0.49937 0.50937 0.51536 0.52009 0.52343 0.52491 0.53718 0.54029 0.54458 0.56297 0.57608 0.58356 0.59101 0.60174 0.61234 0.62181 0.62563 0.65216 0.67082 0.68313 0.70456 0.71043 0.74112 0.77243 0.78345 0.79283 0.80955 0.82247 0.86230 0.88150 0.89393 0.90098 0.91131 0.92058 0.92457 0.93277 0.94207 0.95381 0.96211 0.96925 0.98217 0.99489 1.00513 1.01058 1.02446 1.05401 1.06615 1.06921 1.07791 1.08099 1.08480 1.09928 1.10525 1.11344 1.11613 1.12215 1.13565 1.14060 1.15615 1.16983 1.19120 1.20401 1.20884 1.21433 1.24035 1.26286 1.27636 1.28739 1.29097 1.29655 1.32249 1.33168 1.35538 1.38781 1.40988 1.43042 1.44947 1.47021 1.47763 1.69884 22.33260 22.43130 22.47951 22.50924 22.56316 22.58149 22.58860 22.62577 22.63320 22.63835 22.64616 22.65204 22.66211 22.68789 22.70203 22.71323 22.75890 22.77466 22.78736 22.79941 31.45911 41.57160 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.294184 -0.637123 0.205341 -0.440806 -0.452748 0.258009 -0.505418 0.202804 -0.766834 -0.749328 -0.343204 -0.842496 -0.338636 0.397133 -0.832754 -0.353784 -0.192397 -0.301823 0.411256 -0.833220 -0.441433 0.211582 0.201123 0.199529 0.207160 0.206638 0.217715 0.217657 0.220247 0.225794 0.205799 0.210856 0.230064 0.223742 0.224285 0.224818 0.259383 0.223040 0.237253 0.232442 0.235692 0.225265 0.215671 0.210731 0.214214 0.309545 0.218809 0.224845 0.184794 0.329579 0.303371 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N C C C C C C C C C C C C C C C C C C C C -0.294184 -0.004173 0.205341 -0.040155 -0.038949 0.258009 -0.070046 0.202804 -0.114993 -0.084667 -0.118919 -0.135255 -0.101383 0.397133 -0.139354 -0.138113 0.018333 -0.087608 0.411256 -0.080021 -0.256640 0.211582 0.00000 2.25737031e+00 7.65094870e-01 -6.65629177e-01 6.59256133e+02 -7.33781645e+00 2.31185079e+02 -1.56475802e+01 -1.21774437e+01 1.55260245e+02 -9.4028 -2.4686 -0.0004 0.0002 0.0010 5.2754 9.0781 19.8327 30.2010 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.7544 19.7833 30.1083 41.4955 53.5130 65.6088 76.1965 95.4439 105.7874 122.2278 133.1264 151.6608 159.2099 169.4292 191.8747 210.0882 219.4251 233.3408 252.3008 255.8467 270.6781 287.0422 287.4821 310.2512 319.4547 343.8543 363.0401 366.5907 369.7645 393.1416 415.4725 443.3120 450.9550 465.4519 480.4858 484.5647 522.0747 529.1275 545.5697 550.9509 566.5698 593.2486 652.4185 659.1093 700.8575 719.8933 789.9537 826.7089 840.9713 843.4234 852.9689 860.3835 876.6879 881.5306 899.5047 907.5564 929.0233 940.1520 964.5360 976.3456 983.6245 984.6394 989.7457 1006.1561 1007.8036 1018.0710 1032.0002 1036.9933 1037.1846 1047.8977 1048.4586 1083.8875 1124.7893 1139.4520 1171.3766 1187.5106 1196.0914 1200.5282 1209.3982 1212.1905 1224.3381 1262.8412 1268.1267 1277.4010 1300.4701 1304.0044 1318.8940 1333.4209 1342.7557 1344.1109 1356.4231 1375.8394 1376.3301 1386.5883 1390.2652 1394.2301 1395.0365 1404.8303 1447.1813 1449.2389 1458.7201 1464.6669 1466.1499 1470.9455 1471.7697 1474.1514 1475.9066 1476.5792 1486.3013 1491.9734 1492.1880 1549.3845 1570.9820 1578.8916 1604.9586 1617.0496 1621.7183 1635.4330 2935.3557 2955.2873 2964.4633 2968.4914 2969.5532 2973.8973 2978.5278 2979.9077 2995.3690 3022.8118 3025.9956 3042.0404 3046.1733 3049.2783 3062.4636 3066.4812 3073.1094 3076.2766 3077.2997 3080.5605 3088.5978 3091.7790 3103.9849 3104.5643 3113.8119 3116.5217 3122.6271 3523.7404 3682.2926 3.5532 4.6196 4.7172 4.2440 3.2481 3.7547 3.6642 3.4918 1.0218 2.7034 2.2293 1.6695 1.7631 3.9789 2.2936 2.0215 1.8001 1.8023 1.4440 1.4018 1.7476 1.9704 3.0811 2.4444 3.0892 2.8709 2.2578 2.3304 3.0589 2.6497 2.7461 4.1672 1.1744 3.1247 3.2352 2.5759 2.9074 2.4019 2.3597 1.3880 2.4605 3.2972 3.8853 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