Gaussian 09 GINC-KIMIK2074 CBGUSER 000178565 EM64L-G09RevD.01 13-Sep-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 292.20419999999984 0 1 AuxInfo=1/0/N:10,11,22,23,21,13,18,19,15,16,7,20,17,9,12,6,8,14,4,5,1,3,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,15.3,17.3,18.3,21.1,22.1/rA:51O1OO1NNCCC3CCCC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s4s6;s4;s7;s7;s9;s9;s2s3s5;s12;s12;;s15s17;s16s17;s2;s17;s20;s20;s6;s7;s9;s10;s10;s10;s11;s11;s11;s4;s5;s13;s13;s13;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21345.inp" -scrdir="/scratch/" chk=000178565.chk nprocshared=4 mem=3GB #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 000178565 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 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 16 16 17 17 17 18 19 20 20 20 21 21 21 22 22 22 23 23 23 8 14 20 14 8 9 33 6 14 34 7 8 24 10 11 25 12 13 26 27 28 29 30 31 32 15 16 35 36 37 18 38 19 39 18 19 21 40 41 22 23 42 43 44 45 46 47 48 49 50 51 1.2293 1.3665 1.432 1.2266 1.3876 1.4448 1.0157 1.4409 1.3812 1.0156 1.5435 1.5273 1.0979 1.5324 1.5319 1.0973 1.5135 1.5274 1.0981 1.0952 1.095 1.0949 1.0944 1.096 1.0948 1.3838 1.3838 1.0958 1.0957 1.0956 1.3949 1.086 1.395 1.0858 1.3949 1.3948 1.4912 1.0868 1.0868 1.5211 1.5212 1.0971 1.0945 1.0953 1.0954 1.0959 1.0939 1.095 1.0956 1.0953 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 14 8 8 9 6 6 14 5 5 5 7 7 8 6 6 6 10 10 11 1 1 4 4 4 4 12 12 13 7 7 7 27 27 28 7 7 7 30 30 31 9 9 15 9 9 9 35 35 36 2 2 3 12 12 18 12 12 19 18 18 19 15 15 17 16 16 17 2 2 2 22 22 23 17 17 17 43 43 44 20 20 20 46 46 47 20 20 20 49 49 50 2 4 4 4 5 5 5 6 6 6 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 20 9 33 33 14 34 34 7 8 24 8 24 24 10 11 25 11 25 25 4 6 6 12 13 26 13 26 26 27 28 29 28 29 29 30 31 32 31 32 32 15 16 16 35 36 37 36 37 37 3 5 5 18 38 38 19 39 39 19 21 21 17 40 40 17 41 41 22 23 42 23 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 115.8474 123.0053 118.7221 118.0749 123.8494 118.5582 117.5453 113.098 108.0312 108.3546 112.227 108.1908 106.6822 113.1139 111.0479 108.8513 109.8372 106.6949 107.0152 124.8637 122.9193 112.1905 111.2832 110.6048 106.8783 112.4963 108.6936 106.596 110.6921 111.6608 110.589 107.8056 107.8208 108.1314 111.9083 110.2469 111.8997 106.9451 108.2834 107.3249 119.2025 119.1956 121.6019 110.7811 112.063 111.0912 106.9443 107.8432 107.9181 124.587 109.8125 125.6005 119.2096 121.5266 119.2638 119.1919 121.7824 119.0252 120.0079 119.9984 119.9936 119.987 119.3213 120.6916 120.0016 119.3081 120.6903 109.2221 109.2145 108.7384 111.8703 109.8114 107.9256 110.0689 111.1519 111.1533 108.6989 108.6882 106.9779 110.8786 112.5025 110.8572 106.7962 108.3797 107.2188 110.871 110.3461 111.4259 106.6592 108.7401 108.6505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 14 14 14 9 9 33 33 8 8 8 33 33 33 14 14 14 34 34 34 6 6 34 34 5 5 5 8 8 8 24 24 24 5 5 7 7 24 24 6 6 6 11 11 11 25 25 25 6 6 6 10 10 10 25 25 25 4 4 13 13 26 26 4 4 4 12 12 12 26 26 26 9 9 16 16 9 9 15 15 12 12 38 38 12 12 39 39 19 19 21 21 18 18 21 21 18 18 18 19 19 19 2 2 2 23 23 23 42 42 42 2 2 2 22 22 22 42 42 42 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 14 14 20 20 20 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 3 5 22 23 42 1 6 1 6 12 13 26 12 13 26 7 8 24 7 8 24 2 3 2 3 10 11 25 10 11 25 10 11 25 1 4 1 4 1 4 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 16 15 16 15 16 35 36 37 35 36 37 35 36 37 18 38 18 38 19 39 19 39 17 40 17 40 17 41 17 41 15 40 15 40 16 41 16 41 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 -29.9965 150.0133 -58.6893 178.6753 61.1326 -0.006 -178.1744 174.7808 -3.3876 -150.1205 84.0659 -31.5891 35.0609 -90.7527 153.5923 120.0774 -115.0804 0.1381 -62.4837 62.3585 177.577 -179.9945 0.0155 2.5426 -177.4475 -58.841 65.1869 -177.2513 178.6244 -57.3477 60.2142 61.192 -174.7801 -57.2182 -6.0613 172.1484 119.2984 -62.4919 -122.3736 55.8361 -175.084 64.8021 -55.6543 60.2279 -59.8859 179.6577 -55.4284 -175.5422 64.0014 58.882 177.7749 -62.8605 -175.2453 -56.3524 63.0122 -59.792 59.1009 178.4655 115.806 -64.2094 -119.4361 60.5485 -1.6294 178.3552 -60.6123 58.7388 179.5443 174.2582 -66.3907 54.4147 55.2187 174.5698 -64.6247 179.987 -0.0191 0.0028 179.9966 -179.9842 0.2688 0.0001 -179.7469 -0.0059 -179.9141 -179.9999 0.0919 0.0002 179.954 179.7542 -0.292 0.0062 179.9132 179.9648 -0.1282 -0.0033 -179.9564 -179.9619 0.085 90.0964 -149.4176 -30.3771 -89.945 30.541 149.5815 -53.2402 66.2831 -173.669 67.792 -172.6847 -52.6368 -172.3986 -52.8753 67.1726 59.9481 -57.9963 -178.7877 -61.0885 -179.0329 60.1757 178.0017 60.0573 -60.7341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 273 306 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= 18915 NPrTT= 94962 LenC2= 15278 LenP2D= 46427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.21D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00299 0.00348 0.00373 0.00403 0.00476 0.00479 0.00532 0.00693 0.00882 0.01023 0.01120 0.01345 0.01496 0.01564 0.01660 0.01819 0.01920 0.02042 0.02156 0.02157 0.02158 0.02186 0.02223 0.02238 0.02282 0.03468 0.03789 0.04119 0.04340 0.04658 0.04749 0.04963 0.05097 0.05150 0.05256 0.05409 0.05426 0.05547 0.05623 0.05642 0.05653 0.05670 0.05737 0.05745 0.05766 0.06532 0.06835 0.06884 0.07150 0.07290 0.07970 0.14189 0.15323 0.15705 0.15970 0.15988 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16032 0.16036 0.16049 0.16067 0.16095 0.16199 0.16504 0.17133 0.17249 0.17844 0.18105 0.18548 0.18684 0.19592 0.21950 0.22002 0.22233 0.22927 0.23732 0.24567 0.24985 0.25002 0.25018 0.25397 0.25586 0.26915 0.28838 0.29288 0.29509 0.29872 0.30162 0.30300 0.31033 0.31579 0.33570 0.33901 0.33927 0.33991 0.34021 0.34129 0.34142 0.34156 0.34169 0.34173 0.34192 0.34195 0.34203 0.34209 0.34231 0.34238 0.34258 0.34278 0.34306 0.34338 0.34373 0.34436 0.34729 0.35183 0.35220 0.35282 0.35342 0.38264 0.39902 0.40320 0.42314 0.43354 0.45010 0.45065 0.46231 0.46486 0.47349 0.48157 0.48451 0.49205 0.51712 0.86178 0.91847 RFO step: Lambda=-1.08214004D-07. 1 2 3 0.00187916 0.00000152 0.00000000 0.00000114 0.00000014 0.00000014 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 A91 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 2.40729 2.65855 2.83884 2.38693 2.59787 2.81814 1.93207 2.76492 2.59958 1.93874 2.97211 2.92457 2.09407 2.92023 2.92004 2.10090 2.88797 2.92488 2.09032 2.08954 2.08802 2.08659 2.08798 2.08853 2.08930 2.67620 2.68158 2.08423 2.08704 2.08718 2.66868 2.07288 2.66748 2.07337 2.68046 2.68184 2.87025 2.07275 2.07303 2.90251 2.89298 2.09032 2.09276 2.08664 2.08651 2.08765 2.08429 2.08961 2.08704 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-0.00210 -0.00191 -0.00196 -0.00191 -0.00005 -0.00003 0.00003 -0.00009 -0.00007 -0.00001 -0.00031 -0.00029 -0.00023 0.00159 0.00139 0.00146 0.00126 0.00143 0.00123 0.00014 0.00015 0.00014 0.00025 0.00027 0.00026 0.00027 0.00029 0.00028 -0.00015 -0.00016 0.00004 0.00003 0.00016 0.00016 -0.00004 -0.00004 -0.00003 -0.00004 -0.00002 -0.00003 0.00002 -0.00003 0.00002 -0.00003 0.00001 0.00003 0.00001 0.00002 -0.00001 0.00004 0.00000 0.00004 0.00013 0.00015 0.00010 0.00013 0.00014 0.00009 -0.00011 -0.00016 -0.00025 -0.00012 -0.00017 -0.00027 -0.00003 -0.00008 -0.00017 0.00030 0.00028 0.00032 0.00039 0.00037 0.00042 0.00026 0.00024 0.00029 2.40732 2.65838 2.83904 2.38687 2.59787 2.81807 1.93208 2.76499 2.59964 1.93877 2.97240 2.92440 2.09405 2.92028 2.92007 2.10088 2.88802 2.92485 2.09031 2.08957 2.08796 2.08659 2.08800 2.08852 2.08930 2.67619 2.68157 2.08426 2.08704 2.08719 2.66871 2.07288 2.66750 2.07339 2.68047 2.68183 2.87029 2.07274 2.07303 2.90243 2.89288 2.09033 2.09275 2.08666 2.08652 2.08766 2.08433 2.08962 2.08705 2.08501 2.08847 2.02352 2.13447 2.08944 2.05887 2.12633 2.03093 2.08421 1.97933 1.87039 1.87910 1.93181 1.87918 1.92348 1.93107 1.95592 1.85477 1.93908 1.88820 1.89116 2.14079 2.12496 2.01689 1.90479 1.93141 1.84730 1.98753 1.90922 1.87813 1.92329 1.92930 1.95249 1.88361 1.89843 1.87468 1.95887 1.92378 1.92657 1.88666 1.88359 1.88206 2.10263 2.11806 2.06227 1.91130 1.94818 1.92312 1.89504 1.89652 1.88871 2.17400 1.91016 2.19903 2.11106 2.08281 2.08931 2.10849 2.09552 2.07912 2.05686 2.11333 2.11279 2.11303 2.08683 2.08332 2.11462 2.08659 2.08196 1.90597 1.83469 1.86969 1.98827 1.91639 1.94323 1.93704 1.94718 1.94668 1.87154 1.87175 1.88611 1.92839 1.92835 1.92069 1.90520 1.89191 1.88845 1.93070 1.93356 1.91929 1.89160 1.89251 1.89519 -0.03404 3.10953 -1.42071 2.72261 0.65380 -0.02730 3.07910 -3.13761 -0.03120 -2.69454 1.38834 -0.64150 0.41629 -1.78402 2.46932 1.74924 -2.39680 -0.32788 -1.70072 0.43642 2.50535 3.03351 -0.10607 0.20941 -2.93017 -1.06807 1.10660 -3.11391 3.11240 -0.99612 1.06656 1.00900 -3.09952 -1.03683 -0.31420 2.86223 1.85226 -1.25450 -2.35413 0.82230 -3.02125 1.18135 -0.90696 1.07771 -1.00287 -3.09118 -0.99609 -3.07668 1.11820 1.04864 -3.13060 -1.05333 -3.06433 -0.96038 1.11688 -0.99230 1.11165 -3.09428 1.86062 -1.25825 -2.25492 0.90940 -0.15297 3.01134 -1.00787 1.09117 -3.09301 3.12207 -1.06207 1.03693 1.00276 3.10181 -1.08238 -3.12483 0.01535 -0.00524 3.13494 3.11806 -0.03546 -0.00132 3.12834 0.00510 -3.13875 -3.13507 0.00426 0.00821 -3.13880 -3.12157 0.01461 0.00167 -3.13766 -3.11834 0.02551 -0.00826 3.13874 3.11176 -0.02443 1.56246 -2.63468 -0.52351 -1.55685 0.52919 2.64036 -1.02669 1.08352 -3.11534 1.01834 3.12855 -1.07031 -3.07190 -0.96169 1.12264 1.07516 -1.02293 -3.11806 -1.01070 -3.10879 1.07927 3.09380 0.99571 -1.09942 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000013 0.007610 0.001879 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.414637e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 16 16 17 17 17 18 19 20 20 20 21 21 21 22 22 22 23 23 23 8 14 20 14 8 9 33 6 14 34 7 8 24 10 11 25 12 13 26 27 28 29 30 31 32 15 16 35 36 37 18 38 19 39 18 19 21 40 41 22 23 42 43 44 45 46 47 48 49 50 51 1.2739 1.4068 1.5023 1.2631 1.3747 1.4913 1.0224 1.4631 1.3756 1.0259 1.5728 1.5476 1.1081 1.5453 1.5452 1.1117 1.5282 1.5478 1.1061 1.1057 1.1049 1.1042 1.1049 1.1052 1.1056 1.4162 1.419 1.1029 1.1044 1.1045 1.4122 1.0969 1.4116 1.0972 1.4184 1.4192 1.5189 1.0969 1.097 1.5359 1.5309 1.1061 1.1074 1.1042 1.1041 1.1047 1.103 1.1058 1.1044 1.1033 1.1052 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 14 8 8 9 6 6 14 5 5 5 7 7 8 6 6 6 10 10 11 1 1 4 4 4 4 12 12 13 7 7 7 27 27 28 7 7 7 30 30 31 9 9 15 9 9 9 35 35 36 2 2 3 12 12 18 12 12 19 18 18 19 15 15 17 16 16 17 2 2 2 22 22 23 17 17 17 43 43 44 20 20 20 46 46 47 20 20 20 49 49 50 2 4 4 4 5 5 5 6 6 6 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 20 9 33 33 14 34 34 7 8 24 8 24 24 10 11 25 11 25 25 4 6 6 12 13 26 13 26 26 27 28 29 28 29 29 30 31 32 31 32 32 15 16 16 35 36 37 36 37 37 3 5 5 18 38 38 19 39 39 19 21 21 17 40 40 17 41 41 22 23 42 23 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 115.9409 122.2935 119.7202 117.9637 121.8335 116.3847 119.4046 113.4093 107.1751 107.6631 110.6858 107.6659 110.1984 110.6436 112.0634 106.257 111.1042 108.193 108.3598 122.6596 121.7489 115.5587 109.1358 110.6633 105.8362 113.8848 109.3882 107.6072 110.193 110.553 111.8654 107.9161 108.7761 107.4094 112.2322 110.222 110.3903 108.0995 107.9232 107.8299 120.4671 121.3637 118.1566 109.5075 111.6231 110.1831 108.5777 108.6653 108.217 124.5562 109.4452 125.9984 120.9576 119.3333 119.7091 120.8082 120.0637 119.1247 117.8476 121.085 121.0556 121.0677 119.5665 119.3656 121.16 119.5533 119.286 109.2105 105.1188 107.1277 113.9166 109.7971 111.3387 110.9837 111.5659 111.5366 107.2308 107.2424 108.0677 110.4859 110.4877 110.0404 109.1629 108.3967 108.2069 110.6149 110.7841 109.9708 108.3833 108.4329 108.5874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 14 14 14 9 9 33 33 8 8 8 33 33 33 14 14 14 34 34 34 6 6 34 34 5 5 5 8 8 8 24 24 24 5 5 7 7 24 24 6 6 6 11 11 11 25 25 25 6 6 6 10 10 10 25 25 25 4 4 13 13 26 26 4 4 4 12 12 12 26 26 26 9 9 16 16 9 9 15 15 12 12 38 38 12 12 39 39 19 19 21 21 18 18 21 21 18 18 18 19 19 19 2 2 2 23 23 23 42 42 42 2 2 2 22 22 22 42 42 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 14 14 20 20 20 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 3 5 22 23 42 1 6 1 6 12 13 26 12 13 26 7 8 24 7 8 24 2 3 2 3 10 11 25 10 11 25 10 11 25 1 4 1 4 1 4 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 16 15 16 15 16 35 36 37 35 36 37 35 36 37 18 38 18 38 19 39 19 39 17 40 17 40 17 41 17 41 15 40 15 40 16 41 16 41 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 -1.9522 178.1736 -81.3589 156.036 37.5022 -1.5481 176.4015 -179.7813 -1.8317 -154.3467 79.5738 -36.7227 23.916 -102.1634 141.54 100.25 -137.2906 -18.7562 -97.3713 25.0881 143.6225 173.824 -6.048 11.9611 -167.9109 -61.1221 63.48 -178.3414 178.3857 -57.0122 61.1663 57.8825 -177.5154 -59.3368 -18.0328 163.9972 106.106 -71.864 -134.9113 47.1187 -172.9844 67.8096 -51.8447 61.869 -57.337 -176.9913 -56.9626 -176.1686 64.1771 60.0855 -179.3683 -60.3532 -175.5682 -55.022 63.9931 -56.8369 63.7094 -177.2755 106.5148 -72.172 -129.2807 52.0326 -8.8465 172.4668 -57.7545 62.5108 -177.2246 178.8672 -60.8675 59.3971 57.4386 177.704 -62.0314 -179.0306 0.8889 -0.3025 179.617 178.6424 -2.0409 -0.0737 179.2429 0.294 -179.8349 -179.6252 0.2459 0.4692 -179.8385 -178.8538 0.8385 0.095 -179.7764 -178.668 1.4606 -0.4725 179.8344 178.2909 -1.4022 89.5149 -150.9646 -30.0007 -89.2083 30.3121 151.2761 -58.8189 62.0898 -178.4817 58.3539 179.2626 -61.3089 -176.0052 -55.0965 64.332 61.5849 -58.6255 -178.6702 -57.9313 -178.1418 61.8135 177.2469 57.0364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.20419999999984 AuxInfo=1/0/N:10,11,22,23,21,13,18,19,15,16,7,20,17,9,12,6,8,14,4,5,1,3,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,15.3,17.3,18.3,21.1,22.1/rA:51O1OO1NNCCC3CCCC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s4s6;s4;s7;s7;s9;s9;s2s3s5;s12;s12;;s15s17;s16s17;s2;s17;s20;s20;s6;s7;s9;s10;s10;s10;s11;s11;s11;s4;s5;s13;s13;s13;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6550033 0.0907998 0.0867411 -10.03078 -9.99285 -9.94917 -9.94153 -9.93761 -9.91433 -9.91350 -9.91086 -9.90660 -9.90490 -9.90458 -9.90347 -9.89057 -9.88333 -9.88245 -9.88002 -9.87874 -9.87622 -1.01793 -0.96559 -0.93164 -0.85714 -0.85098 -0.79729 -0.74597 -0.72694 -0.71356 -0.68843 -0.68577 -0.64980 -0.62477 -0.62338 -0.62274 -0.58530 -0.56830 -0.56114 -0.53460 -0.52839 -0.52302 -0.51818 -0.48823 -0.47740 -0.44505 -0.43694 -0.42801 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20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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0.28668 -0.08150 -0.51334 0.10830 0.19800 0.23261 -0.65614 -0.05259 -0.07460 -0.22872 -0.05470 0.77456 0.47376 0.21574 -0.37496 0.14240 0.12285 0.16331 0.00563 -0.16069 1.35957 -0.73932 0.08213 0.19755 -1.09649 -0.05223 -0.16974 0.53662 -0.36130 -0.20054 -1.25078 0.15520 -0.04283 -0.07931 0.16482 -0.02130 -0.04007 0.09327 -0.36481 -0.04288 -0.14525 0.09903 -0.20441 -0.05751 -0.21708 -0.06246 -0.06574 -0.09720 0.02679 0.07341 -0.01757 0.01071 -0.00363 0.18792 -0.00165 -0.00007 -0.01113 -0.05634 0.00123 -0.00053 -0.00031 -0.00036 0.01396 0.00256 -0.13043 -0.01947 -0.03847 -0.00396 -0.00022 -0.00143 -0.00013 -0.00026 -0.01277 -0.00239 0.01415 0.00970 0.00233 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 2.9165 3.6064 -0.2385 4.6442 -116.4058 -141.6217 -140.1483 -3.4931 -4.5919 1.1774 16.3195 -8.8964 -7.4231 -3.4931 -4.5919 1.1774 -0.1342 -18.6659 7.4509 10.5678 28.8976 16.0128 49.1392 3.1673 -3.6714 -6.9328 -12695.8609 -1597.9176 -834.1918 228.3941 87.9165 33.8908 4.9185 -21.9186 -16.5673 -2693.1027 -2498.9432 -423.5196 -33.6674 9.2921 -2.4705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.20419999999984 AuxInfo=1/0/N:10,11,22,23,21,13,18,19,15,16,7,20,17,9,12,6,8,14,4,5,1,3,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,15.3,17.3,18.3,21.1,22.1/rA:51O1OO1NNCCC3CCCC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s4s6;s4;s7;s7;s9;s9;s2s3s5;s12;s12;;s15s17;s16s17;s2;s17;s20;s20;s6;s7;s9;s10;s10;s10;s11;s11;s11;s4;s5;s13;s13;s13;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5991003 0.0872572 0.0832122 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= 267 267 267 267 267 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 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= 18915 NPrTT= 94962 LenC2= 15071 LenP2D= 45607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.17D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 266 267 267 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1035.95699146993 -1035.96817172203 -0.011180252102 -1036.36631568778 -0.398143965754 -1036.28786954525 0.078446142534 -1036.53026676902 -0.242397223770 -1036.56455261685 -0.034285847831 -1036.56584945163 -0.001296834780 -1036.56627567492 -0.000426223288 -1036.56630840635 -0.000032731427 -1036.56631509497 -0.000006688629 -1036.56619658143 0.000118513540 -1036.56620072945 -0.000004148015 -1036.56619985046 0.000000878991 -1036.56620089650 -0.000001046040 -1036.56620092561 -0.000000029108 -1036.56620092716 -0.000000001552 -1036.56620092720 -0.000000000043 -1036.56620092723 -0.000000000026 -1036.56620092725 -0.000000000020 -1036.56620093 19 1.032879934521e+03 -6.311159790762e+03 2.294362805134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267472 IEndB= 267472 NGot= 402653184 MDV= 402484435 LenX= 402484435 LenY= 402402198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14744398e+00 1.41886561e+00 -9.38168157e-02 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 8 8 7 7 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 -0.005719523 -0.033715832 0.036658722 0.002002072 -0.006177656 0.036471974 0.003155430 -0.004326022 -0.049860914 -0.015020808 0.006853182 0.002527316 -0.014005101 0.006429264 -0.000802982 -0.002698867 -0.002398292 -0.006144160 -0.001890120 0.009497975 0.008391711 0.021216751 0.026550705 -0.035724931 0.007173562 -0.012372644 0.008581567 -0.000994050 -0.002895992 -0.004659734 0.004913449 0.002034531 0.002795682 -0.032142199 -0.016426269 0.005233475 -0.000949475 -0.009708607 -0.004940869 0.027114849 0.006315425 0.029234290 0.010397070 0.002348675 0.012691529 0.007297858 0.007238304 -0.015129794 0.011964400 0.008834474 -0.000516008 0.000271474 -0.002376972 0.010040001 -0.004742323 -0.000322159 -0.010603020 -0.028807420 0.001702081 -0.016995288 0.005855569 0.007001045 -0.000284888 -0.001729547 0.009471661 -0.005112317 0.006342147 -0.004188481 0.009466998 -0.005494298 -0.000726427 -0.006276650 0.007231580 -0.002108936 -0.004137549 -0.001842826 0.000068219 0.005366955 0.002751362 0.005673328 0.001510355 -0.005890125 -0.001346566 0.002506746 -0.002611709 -0.000136066 -0.007372418 0.004103831 -0.005095671 0.003318836 0.000919964 0.005909139 0.001259194 -0.006550042 -0.000656230 0.003454680 0.000845416 0.004106560 -0.002813962 -0.000611897 -0.003160663 0.003828472 -0.005124622 -0.001567601 0.002483325 0.001799442 0.002207331 -0.006314677 0.004899973 -0.003254000 0.001432428 -0.004648157 -0.002839333 0.004690963 -0.004990383 -0.003092323 -0.005236757 0.005089115 0.002385634 0.003943569 0.003821320 0.003231713 -0.004912746 0.001297941 -0.003081323 -0.007515740 0.008266274 -0.002272144 -0.001551525 0.002185289 0.002529602 -0.005551695 0.003753647 0.001495539 0.004928669 -0.001403158 0.003181332 0.007130549 0.003973686 -0.001771002 -0.005388096 -0.005920696 0.000982838 -0.001366768 -0.000421761 0.005368639 0.004468612 -0.000427555 -0.006488264 0.001017560 -0.004006808 0.001088275 -0.004220691 0.049860914 0.010504683 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1036.59497438810 -1036.59505212610 -0.000077738007 -1036.59519096498 -0.000138838882 -1036.59517216370 0.000018801281 -1036.59519604405 -0.000023880343 -1036.59519601344 0.000000030610 -1036.59519623011 -0.000000216674 -1036.59519623576 -0.000000005647 -1036.59519623605 -0.000000000293 -1036.59519623620 -0.000000000150 -1036.59519623623 -0.000000000027 -1036.59519624 11 1.031352977910e+03 -6.239360681950e+03 2.259538086071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267472 IEndB= 267472 NGot= 402653184 MDV= 402484435 LenX= 402484435 LenY= 402402198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.781142 -18.738737 -18.730839 -14.032859 -14.014545 -10.029990 -10.003280 -9.952198 -9.951200 -9.948249 -9.925388 -9.922804 -9.915409 -9.914102 -9.913018 -9.912062 -9.911144 -9.899958 -9.887940 -9.882901 -9.879590 -9.878496 -9.875384 -0.988693 -0.951695 -0.908217 -0.852681 -0.843632 -0.788358 -0.735482 -0.721684 -0.704557 -0.683828 -0.682632 -0.643039 -0.626077 -0.618054 -0.610038 -0.581783 -0.562601 -0.552890 -0.534078 -0.528580 -0.518007 -0.505779 -0.485527 -0.468202 -0.440786 -0.434648 -0.424035 -0.414598 -0.412899 -0.406080 -0.398343 -0.391348 -0.387789 -0.382142 -0.380340 -0.377923 -0.373345 -0.369314 -0.357540 -0.351897 -0.347880 -0.340981 -0.339484 -0.336726 -0.333595 -0.329032 -0.324428 -0.319208 -0.318706 -0.311401 -0.306668 -0.304180 -0.300701 -0.295127 -0.289015 -0.287300 -0.278870 -0.235729 -0.232952 -0.226097 -0.223683 -0.218548 -0.209985 -0.203412 -0.050191 -0.046326 -0.026731 0.005579 0.051310 0.062300 0.075358 0.079344 0.086101 0.091915 0.094965 0.101086 0.107991 0.112051 0.118881 0.120762 0.122864 0.126043 0.127143 0.131206 0.136559 0.143359 0.149058 0.150392 0.153342 0.156286 0.158823 0.159663 0.162865 0.164606 0.168538 0.169902 0.174573 0.179752 0.184034 0.187481 0.187708 0.193835 0.194337 0.196973 0.197915 0.202237 0.206872 0.216167 0.222178 0.222960 0.233122 0.239494 0.244224 0.245462 0.252918 0.261584 0.266784 0.273821 0.282017 0.284663 0.285832 0.289376 0.293710 0.296360 0.305070 0.309985 0.314426 0.321642 0.323339 0.328096 0.334408 0.338142 0.347463 0.350662 0.354742 0.355667 0.367041 0.370885 0.376153 0.377352 0.382076 0.384711 0.390877 0.393710 0.403267 0.406612 0.414646 0.421423 0.427590 0.429641 0.433571 0.441527 0.442998 0.454293 0.456829 0.467308 0.479206 0.487617 0.499714 0.503881 0.508771 0.516457 0.518415 0.525321 0.540642 0.568425 0.579916 0.605357 0.608433 0.620526 0.639011 0.650239 0.668536 0.672149 0.686574 0.700155 0.715173 0.717800 0.744349 0.758512 0.783440 0.794699 0.797655 0.815961 0.822880 0.828022 0.841992 0.860563 0.871948 0.877709 0.887204 0.901815 0.908274 0.919841 0.932259 0.936773 0.951219 0.960168 0.972652 0.976849 0.999732 1.005510 1.009188 1.031667 1.035193 1.046673 1.052416 1.063620 1.066952 1.074568 1.088198 1.101943 1.105119 1.114147 1.119526 1.127885 1.135439 1.139919 1.146393 1.159981 1.171540 1.180071 1.188084 1.199986 1.215916 1.232024 1.256574 1.267873 1.276301 1.295071 1.331392 1.350033 1.365288 1.425145 1.470326 1.503475 1.533397 1.712824 1.744375 1.749279 22.322701 22.388381 22.436358 22.494221 22.525017 22.565837 22.574253 22.590622 22.622284 22.633051 22.638367 22.641499 22.650223 22.654925 22.664217 22.669737 22.703240 22.781103 31.511773 31.519515 41.541883 41.564993 41.575440 29.116147 29.117526 29.117719 22.044835 22.044897 15.959135 15.956516 15.958948 15.961030 15.957582 15.956624 15.954818 15.954496 15.954631 15.954828 15.954925 15.959549 15.956096 15.956247 15.956214 15.956304 15.956707 15.956720 2.397692 2.421310 2.742735 2.045348 2.067264 1.511671 1.489798 1.524391 1.526079 1.531529 1.542092 1.599964 1.471642 1.364558 1.341948 1.601927 1.434599 1.616578 1.609430 1.405932 1.529040 1.394246 1.382675 1.403769 1.237613 1.257519 1.256377 1.471255 1.342642 1.301351 1.240258 1.281419 1.210313 1.172514 0.983027 1.285352 1.856082 1.195014 1.812632 1.393780 1.179220 1.325934 1.318635 1.063697 1.222617 1.163107 1.400727 1.180970 1.234678 1.558603 1.249198 1.404856 1.350396 1.395795 1.313288 1.221430 1.771028 1.142128 2.316695 1.445658 1.900183 2.185899 2.288244 2.127643 1.402073 1.472295 2.125948 2.380379 1.281468 2.103277 1.263425 1.644288 1.436392 1.255784 1.125124 1.172029 1.097945 1.175305 1.370210 1.100082 1.233490 1.230509 1.253798 1.155332 1.287701 1.369387 1.327243 1.277637 1.329250 1.148433 1.137895 1.256725 1.264446 1.150528 1.123020 1.233824 1.094461 1.429214 1.208936 1.102603 0.984617 1.326976 1.323358 1.114469 1.226651 1.496512 1.156347 1.311762 1.425302 1.342800 1.445941 1.444952 1.511266 1.495273 1.340488 1.397764 1.531184 1.639662 1.464147 1.581865 1.495415 1.478997 1.578762 1.453549 1.479810 1.817349 1.664026 1.680610 1.765368 1.393473 1.702791 1.069150 1.567361 1.720887 1.878450 2.110670 1.764860 1.909883 1.850870 2.129730 2.020958 2.067365 2.166508 2.375809 2.043283 2.189124 2.385799 2.223871 1.911366 1.891826 1.993139 1.882957 2.022950 2.170780 2.144783 2.261507 2.076961 2.116689 2.096368 1.829906 2.847627 2.253598 2.515544 1.994626 2.199490 2.150900 2.190002 2.348012 2.108018 3.431428 2.460028 2.277511 2.464734 2.095851 2.402277 2.132569 2.217963 2.145732 2.261982 2.450640 2.479786 2.369144 2.682929 2.661529 2.560168 2.658835 2.751002 2.715798 2.886558 2.840832 3.076983 2.875384 2.848331 2.943254 2.919591 2.949197 2.975128 2.894473 3.059704 3.044719 2.892036 3.086548 2.844306 2.954023 2.942799 2.815081 2.672663 2.638614 2.579121 2.645101 2.871869 2.690304 2.669295 2.659386 2.663463 2.657109 2.645201 2.652819 2.816428 2.828754 2.755771 2.689618 2.704567 2.885903 2.738988 2.611422 2.765923 2.590683 2.781583 2.715742 2.913779 2.816367 3.039696 3.050012 3.143639 3.668612 3.713780 5.106448 5.192756 5.285304 57.408924 57.396304 57.409129 57.414322 57.415575 57.409173 57.409230 57.406614 57.394511 57.375797 57.393571 57.393997 57.395607 57.394934 57.382520 57.374289 57.397449 57.382739 80.073142 80.073134 105.846561 105.844506 105.842583 1.031352977910D+03 PT8721.700S 2017-09-13T14:50:54.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 1.13251 0.85920 0.96948 0.86632 1.25684 1.08955 1.03393 0.43978 0.34248 0.29371 1.13239 0.85932 0.94765 0.90216 0.97972 1.25416 1.18382 0.19020 0.45339 0.40480 1.13250 0.85922 0.96923 0.86038 1.27502 1.08472 1.02764 0.44960 0.39608 0.25403 1.15920 0.83105 0.82578 0.72792 0.97794 1.07075 1.05294 0.12486 0.33345 0.29360 1.15909 0.83119 0.81890 0.71940 0.94881 1.15377 1.02786 0.10269 0.42328 0.20770 1.17433 0.81401 0.72458 0.64791 0.77792 0.88440 0.94157 0.04861 0.04695 0.18053 1.17439 0.81412 0.72802 0.54515 0.89385 0.83004 0.86864 0.11705 0.03957 -0.00067 1.17454 0.81399 0.78564 0.28466 0.85822 0.81754 0.80365 0.07910 0.10738 0.08551 1.17435 0.81404 0.72924 0.64560 0.81086 0.84224 0.94206 0.01534 0.03622 0.17119 1.17425 0.81431 0.72463 0.70050 0.90106 0.88585 0.91999 0.18421 0.17890 0.22165 1.17424 0.81432 0.72295 0.70642 0.92565 0.92166 0.86217 0.23960 0.22120 0.13144 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0.51264 0.23494 0.51091 0.28024 0.50945 0.26487 0.51004 0.25666 0.51176 0.25435 0.51076 0.27792 0.50873 0.26667 0.49365 0.18014 0.47733 0.17160 0.50817 0.23324 0.51191 0.28097 0.50911 0.26424 0.51568 0.24705 0.51630 0.24713 0.51593 0.25172 0.51611 0.25260 0.51347 0.25633 0.50648 0.25519 0.50989 0.26423 0.50983 0.26386 0.50843 0.27473 0.50856 0.23899 0.50835 0.28355 0.50869 0.26947 0.50934 0.25795 0.50842 0.28704 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 O O N N 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 -0.283776 -0.307599 -0.308419 -0.397490 -0.392693 -0.240812 -0.010157 0.189766 -0.181126 -0.705340 -0.719655 0.479932 -0.702643 0.272059 -0.448254 -0.389493 0.433625 -0.379772 -0.395575 0.047719 -0.804023 -0.684877 -0.687675 0.274856 0.187063 0.252413 0.208848 0.225674 0.233306 0.233890 0.211311 0.224596 0.326215 0.351067 0.258586 0.207118 0.226652 0.237266 0.236573 0.232352 0.231290 0.230207 0.238331 0.225877 0.226303 0.216845 0.252450 0.208101 0.221842 0.232706 0.204539 0.00000 1.42823559e+00 3.79377894e-01 -3.20173340e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6302 0.9643 -0.8138 3.8432 -114.3268 -140.8144 -141.5237 5.1482 -4.0724 5.9780 17.8948 -8.5928 -9.3021 5.1482 -4.0724 5.9780 25.6688 -54.2069 1.5121 5.9597 -3.9177 -11.0618 47.8173 -18.7432 -0.1924 -10.1927 -13018.3647 -1767.3907 -904.7807 536.1195 31.9113 212.7696 -7.5604 -48.3732 3.4026 -2827.8317 -2564.1130 -462.0459 54.6084 12.7115 88.7337 0 -1036.5951962 4.865E-9 2.484E-5 13.304379,-6.388518,-6.915861,3.8275666,-3.0277015,4.444527 C01 [X(C18H28N2O3)] 1.4282356 0.3793779 -0.3201733 @ -0.000006899 -0.000036475 0.000005225 0.000122695 0.000027148 0.000006037 0.000010026 0.000010767 0.000042847 0.000023674 -0.000058240 -0.000022581 -0.000040807 0.000027593 0.000060131 0.000023113 -0.000101234 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0.000024987 0.000014111 0.000030946 -0.000020542 -0.000010543 -0.000009419 -0.000006978 0.000000900 0.000005480 0.000003599 -0.000006260 0.000001909 -0.000007025 -0.000003004 0.000002797 0.000002648 0.000000660 -0.000005619 -0.000002143 -0.000009311 -0.000000456 0.000001529 0.000001205 -0.000000676 0.000000709 -0.000002719 0.000002396 -0.000006941 -0.000003754 -0.000001368 0.000001802 -0.000001464 -0.000004066 0.000006940 -0.000006771 -0.000001086 0.000005951 0.000006802 0.000000003 0.000001247 0.000006856 0.000003197 0.000004335 -0.000007924 -0.000002680 0.000014307 -0.000005856 -0.000003830 -0.000006103 0.000000670 0.000002903 -0.000004079 0.000000294 -0.000002416 0.000000082 -0.000011117 292.20419999999984 AuxInfo=1/0/N:10,11,22,23,21,13,18,19,15,16,7,20,17,9,12,6,8,14,4,5,1,3,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,15.3,17.3,18.3,21.1,22.1/rA:51O1OO1NNCCC3CCCC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s4s6;s4;s7;s7;s9;s9;s2s3s5;s12;s12;;s15s17;s16s17;s2;s17;s20;s20;s6;s7;s9;s10;s10;s10;s11;s11;s11;s4;s5;s13;s13;s13;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000178565 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C18H28N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.20419999999984 0 1 AuxInfo=1/0/N:10,11,22,23,21,13,18,19,15,16,7,20,17,9,12,6,8,14,4,5,1,3,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,15.3,17.3,18.3,21.1,22.1/rA:51O1OO1NNCCC3CCCC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s4s6;s4;s7;s7;s9;s9;s2s3s5;s12;s12;;s15s17;s16s17;s2;s17;s20;s20;s6;s7;s9;s10;s10;s10;s11;s11;s11;s4;s5;s13;s13;s13;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22253.inp" -scrdir="/scratch/" chk=000178565-Freq.chk nprocshared=4 mem=3GB #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 000178565 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 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000161 0.000032 0.087494 0.024255 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.189937e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1911.8744329294 286 664 286 87 87 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 C18H28N2O3 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 0 292.20419999999984 AuxInfo=1/0/N:10,11,22,23,21,13,18,19,15,16,7,20,17,9,12,6,8,14,4,5,1,3,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,15.3,17.3,18.3,21.1,22.1/rA:51O1OO1NNCCC3CCCC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s4s6;s4;s7;s7;s9;s9;s2s3s5;s12;s12;;s15s17;s16s17;s2;s17;s20;s20;s6;s7;s9;s10;s10;s10;s11;s11;s11;s4;s5;s13;s13;s13;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5991002 0.0872572 0.0832122 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= 18915 NPrTT= 94962 LenC2= 15071 LenP2D= 45607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.17D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 266 266 267 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1036.01155063898 -1035.94439219940 0.067158439581 -1036.36448655285 -0.420094353452 -1036.33276753228 0.031719020576 -1036.53220206043 -0.199434528160 -1036.59302144886 -0.060819388425 -1036.59412480671 -0.001103357855 -1036.59506956308 -0.000944756363 -1036.59513187457 -0.000062311489 -1036.59520319999 -0.000071325424 -1036.59520457271 -0.000001372724 -1036.59520515677 -0.000000584061 -1036.59520675185 -0.000001595071 -1036.59520699384 -0.000000241994 -1036.59520701068 -0.000000016840 -1036.59520701119 -0.000000000507 -1036.59520701116 0.000000000023 -1036.59520701124 -0.000000000079 -1036.59520701 18 1.031352962477e+03 -6.239360759663e+03 2.259538157246e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267952 IEndB= 267952 NGot= 402653184 MDV= 402483955 LenX= 402483955 LenY= 402401718 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652384 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 3.33D+02 6.58D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 8.89D+01 1.61D+00. 153 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 2.07D-01 4.04D-02. 153 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 3.92D-05 8.73D-04. 80 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 5.09D-09 6.12D-06. 4 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 5.51D-13 1.02D-07. 2 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 7.54D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 698 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.945 26.343 182.011 -6.332 -1.517 190.498 410.873 60.031 284.853 -21.534 -14.682 396.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7998.800S 2017-09-13T15:24:31.000+02:00 -18.78114 -18.73874 -18.73084 -14.03286 -14.01454 -10.02999 -10.00328 -9.95220 -9.95120 -9.94825 -9.92539 -9.92280 -9.91541 -9.91410 -9.91302 -9.91206 -9.91115 -9.89995 -9.88794 -9.88290 -9.87959 -9.87850 -9.87539 -0.98869 -0.95170 -0.90822 -0.85268 -0.84363 -0.78835 -0.73548 -0.72168 -0.70456 -0.68383 -0.68263 -0.64304 -0.62608 -0.61806 -0.61004 -0.58178 -0.56260 -0.55289 -0.53408 -0.52858 -0.51801 -0.50578 -0.48553 -0.46820 -0.44079 -0.43465 -0.42403 -0.41460 -0.41290 -0.40608 -0.39834 -0.39135 -0.38779 -0.38214 -0.38034 -0.37792 -0.37335 -0.36931 -0.35754 -0.35190 -0.34788 -0.34098 -0.33948 -0.33673 -0.33360 -0.32903 -0.32443 -0.31921 -0.31870 -0.31140 -0.30667 -0.30418 -0.30070 -0.29513 -0.28902 -0.28730 -0.27887 -0.23573 -0.23295 -0.22610 -0.22368 -0.21855 -0.20998 -0.20341 -0.05019 -0.04632 -0.02673 0.00559 0.05131 0.06230 0.07536 0.07935 0.08610 0.09192 0.09497 0.10109 0.10799 0.11205 0.11888 0.12076 0.12286 0.12604 0.12714 0.13120 0.13656 0.14336 0.14906 0.15039 0.15335 0.15629 0.15882 0.15966 0.16286 0.16461 0.16854 0.16990 0.17457 0.17975 0.18403 0.18748 0.18771 0.19383 0.19434 0.19697 0.19791 0.20224 0.20686 0.21616 0.22218 0.22297 0.23312 0.23950 0.24423 0.24547 0.25293 0.26159 0.26678 0.27383 0.28202 0.28467 0.28583 0.28939 0.29371 0.29636 0.30508 0.30999 0.31443 0.32164 0.32334 0.32810 0.33441 0.33814 0.34747 0.35066 0.35474 0.35567 0.36704 0.37089 0.37616 0.37736 0.38209 0.38472 0.39087 0.39372 0.40329 0.40662 0.41465 0.42143 0.42759 0.42963 0.43358 0.44152 0.44300 0.45430 0.45683 0.46731 0.47921 0.48761 0.49972 0.50388 0.50877 0.51645 0.51842 0.52531 0.54062 0.56842 0.57993 0.60536 0.60844 0.62053 0.63901 0.65024 0.66854 0.67215 0.68658 0.70016 0.71517 0.71780 0.74434 0.75851 0.78343 0.79470 0.79766 0.81596 0.82290 0.82803 0.84200 0.86056 0.87195 0.87771 0.88720 0.90182 0.90828 0.91984 0.93226 0.93677 0.95122 0.96017 0.97266 0.97685 0.99974 1.00551 1.00919 1.03167 1.03520 1.04667 1.05242 1.06362 1.06695 1.07457 1.08820 1.10194 1.10512 1.11415 1.11952 1.12788 1.13544 1.13992 1.14640 1.15998 1.17155 1.18007 1.18809 1.19999 1.21592 1.23203 1.25657 1.26788 1.27631 1.29507 1.33139 1.35004 1.36529 1.42515 1.47033 1.50348 1.53341 1.71284 1.74437 1.74929 22.32270 22.38839 22.43636 22.49422 22.52502 22.56584 22.57425 22.59062 22.62228 22.63305 22.63836 22.64150 22.65022 22.65492 22.66422 22.66974 22.70324 22.78111 31.51177 31.51952 41.54189 41.56500 41.57544 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 O O N N 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 -0.283770 -0.307618 -0.308454 -0.397506 -0.392662 -0.240970 -0.010093 0.189804 -0.181091 -0.705343 -0.719699 0.479904 -0.702734 0.272153 -0.448193 -0.389463 0.433616 -0.379788 -0.395554 0.047737 -0.804015 -0.684931 -0.687686 0.274874 0.187066 0.252415 0.208846 0.225670 0.233310 0.233905 0.211313 0.224606 0.326223 0.351070 0.258590 0.207143 0.226670 0.237217 0.236567 0.232355 0.231285 0.230204 0.238327 0.225874 0.226297 0.216856 0.252455 0.208113 0.221848 0.232711 0.204544 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N C C C C C C C C C C C C C C C C C C -0.283770 -0.307618 -0.308454 -0.071283 -0.041592 0.033904 0.176973 0.189804 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -31.7882 -4.4895 16.3165 23.8294 32.8586 41.6505 50.9154 63.6873 80.9895 87.6063 91.9554 99.0759 135.0366 148.2193 178.8021 190.1061 196.7116 206.1931 218.3771 227.3891 239.4594 244.8225 247.3128 274.0034 283.9987 300.0577 321.7284 344.2364 355.0205 380.7098 390.6433 402.1090 405.6225 438.2399 478.2245 490.5986 532.3537 539.0406 546.1162 605.0628 637.0608 641.3437 653.3492 689.5629 700.7356 711.4780 729.0683 772.8939 791.6182 814.9774 827.1908 833.2854 850.9709 892.5202 900.5130 916.9797 923.9377 939.1301 941.1131 952.5750 959.5731 965.8033 974.2766 984.4065 992.2950 1011.9678 1030.2712 1047.9239 1066.3610 1079.2046 1097.1439 1106.3004 1116.4819 1131.7658 1155.4837 1163.2638 1179.9682 1189.2249 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