Gaussian 09 GINC-KIMIK2101 CBGUSER 000005656 EM64L-G09RevD.01 14-Apr-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 250.18739999999985 0 1 AuxInfo=1/0/N:15,16,20,10,8,9,13,14,17,18,6,7,11,12,19,5,4,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.3,10.3,14.3,15.3/rA:47OONCCCCCCCCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s6;s7;s8s9;s3s5;s5;s12;s12;s3;s3;s13;s14;s2s17s18;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1213.inp" -scrdir="/scratch/" chk=000005656.chk nprocshared=8 mem=21GB #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 000005656 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 20 20 20 4 34 19 20 11 15 16 5 6 7 11 12 21 8 22 23 9 24 25 10 26 27 10 28 29 30 31 32 33 13 14 17 35 18 36 37 38 39 40 41 42 19 43 19 44 45 46 47 1.4307 0.9719 1.3609 1.4268 1.4601 1.4632 1.4633 1.5297 1.5365 1.5374 1.5437 1.5232 1.0979 1.5297 1.0961 1.0976 1.5294 1.0971 1.0952 1.5252 1.0968 1.096 1.5253 1.0961 1.0969 1.097 1.0958 1.0955 1.0968 1.379 1.3792 1.3948 1.0854 1.3949 1.083 1.0958 1.0962 1.0956 1.0971 1.0963 1.0921 1.395 1.0866 1.395 1.0847 1.0953 1.095 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 19 11 11 15 1 1 1 5 5 6 4 4 4 11 11 12 4 4 4 8 8 22 4 4 4 9 9 24 6 6 6 10 10 26 7 7 7 10 10 28 8 8 8 9 9 30 3 3 3 5 5 32 5 5 13 12 12 17 12 12 18 3 3 3 37 37 38 3 3 3 40 40 41 13 13 19 14 14 19 2 2 17 2 2 2 45 45 46 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 34 20 15 16 16 5 6 7 6 7 7 11 12 21 12 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 5 32 33 32 33 33 13 14 14 17 35 35 18 36 36 37 38 39 38 39 39 40 41 42 41 42 42 19 43 43 19 44 44 17 18 18 45 46 47 46 47 47 108.5787 117.0834 110.5442 110.5459 110.3654 107.7492 107.9577 109.0179 110.4313 110.7178 110.8619 112.972 110.8523 105.2356 110.3801 108.3439 108.8286 112.3084 111.3479 110.1235 106.7006 108.7395 107.4307 112.2514 110.245 111.5632 109.1319 105.5857 107.8653 111.6361 109.7402 109.525 109.4964 109.5558 106.7645 111.6021 109.5475 109.7855 109.5525 109.4708 106.761 111.6334 109.4123 109.6775 109.3962 109.672 106.9332 112.1495 108.0698 109.092 110.6201 110.2641 106.4543 118.8479 118.8417 122.3104 118.8449 121.9338 119.219 118.8477 124.0374 116.9565 110.6127 112.2415 110.5821 108.3797 106.4706 108.3466 110.0696 112.3896 112.9271 107.4036 104.6444 108.9854 120.0116 119.6699 120.3183 119.9977 116.2214 123.7735 119.9918 120.0205 119.9877 111.5338 107.17 111.5633 106.9681 112.28 106.9715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 34 34 34 20 20 19 19 19 15 15 15 16 16 16 11 11 11 16 16 16 11 11 11 15 15 15 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 4 4 4 12 12 12 21 21 21 4 4 11 11 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 5 5 14 14 5 5 13 13 12 12 35 35 12 12 36 36 13 13 43 43 14 14 44 44 1 1 1 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 4 4 4 19 19 20 20 20 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 6 7 17 18 45 46 47 5 32 33 5 32 33 37 38 39 37 38 39 40 41 42 40 41 42 11 12 21 11 12 21 11 12 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 3 32 33 3 32 33 3 32 33 13 14 13 14 13 14 10 26 27 10 26 27 10 26 27 10 28 29 10 28 29 10 28 29 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 17 35 17 35 18 36 18 36 19 43 19 43 19 44 19 44 2 18 2 18 2 17 2 17 76.3224 -164.3999 -43.8907 -179.9962 -0.0229 -63.4343 179.8033 63.0207 -176.9603 60.8471 -54.5074 60.5365 -61.6562 -177.0106 59.2168 -61.9661 176.915 -178.1744 60.6426 -60.4763 172.2728 52.6093 -71.1896 49.6651 -69.9985 166.2026 -66.7983 57.6889 175.1848 175.5113 -60.0016 57.4943 52.3367 176.8239 -65.6802 66.2161 -53.379 -172.44 -176.2218 64.1832 -54.8778 -53.131 -172.7261 68.2129 -65.4886 172.6187 52.7946 176.1449 54.2523 -65.5719 53.2197 -68.673 171.5029 -177.1718 -56.4426 61.0431 58.0837 178.8129 -63.7014 -60.9877 59.7415 177.2272 116.8556 -63.1409 -117.1976 62.8058 1.5788 -178.4177 54.1974 -67.3901 175.7125 176.4674 54.8799 -62.0175 -67.936 170.4766 53.5792 -54.3689 -175.8729 67.1946 68.156 -53.3479 -170.2805 -176.1302 62.3658 -54.5667 -54.5872 66.6484 -176.3519 67.1412 -171.6232 -54.6235 -176.0846 -54.8489 62.1507 54.6885 -66.5565 176.4565 176.1896 54.9446 -62.0425 -67.057 171.698 54.7109 -179.9842 -0.5407 0.0122 179.4556 179.9925 -4.7296 -0.0039 175.274 -0.0191 179.8663 -179.4779 0.4075 0.0025 179.0428 -175.6081 3.4322 179.9914 0.0181 0.1067 -179.8666 -179.983 -0.0097 1.0528 -178.9739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 75967 LenC2= 13708 LenP2D= 43446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00340 0.00497 0.00543 0.00652 0.00710 0.00768 0.00897 0.00935 0.01194 0.01333 0.01708 0.01869 0.02079 0.02151 0.02158 0.02159 0.02172 0.02186 0.02207 0.02265 0.02303 0.02345 0.02427 0.03640 0.03871 0.03905 0.04233 0.04348 0.04627 0.04802 0.04892 0.05032 0.05147 0.05502 0.05523 0.05873 0.05926 0.06295 0.07003 0.07028 0.07186 0.07478 0.07543 0.07983 0.08042 0.08124 0.08222 0.08348 0.08458 0.08746 0.09141 0.09662 0.09994 0.10682 0.12048 0.12244 0.13132 0.14417 0.15004 0.15717 0.15809 0.15965 0.15971 0.15999 0.16000 0.16000 0.16001 0.16015 0.16024 0.16040 0.16061 0.16178 0.16294 0.17528 0.17735 0.18643 0.19689 0.20520 0.21933 0.22548 0.23260 0.23970 0.24240 0.24576 0.25585 0.27583 0.27912 0.28097 0.28257 0.28756 0.29371 0.29553 0.30168 0.32430 0.33558 0.33828 0.33907 0.33989 0.34007 0.34020 0.34027 0.34042 0.34056 0.34093 0.34115 0.34123 0.34140 0.34151 0.34158 0.34175 0.34198 0.34208 0.34234 0.34364 0.34600 0.34628 0.35218 0.35305 0.35568 0.35709 0.36068 0.36583 0.37200 0.39040 0.40735 0.41765 0.42590 0.43617 0.46490 0.46961 0.48780 0.49228 0.52816 0.54247 RFO step: Lambda=-2.91508373D-07. 1 2 3 0.00197324 0.00000181 0.00000000 0.00000120 0.00000028 0.00000028 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.82702 1.87400 2.66095 2.76421 2.79560 2.78746 2.78509 2.98001 2.92268 2.94337 2.95249 2.88884 2.09569 2.92051 2.08485 2.09641 2.92226 2.09640 2.09581 2.92016 2.09109 2.09261 2.92071 2.09285 2.09390 2.09876 2.09235 2.12190 2.08819 2.68131 2.67835 2.66040 2.07244 2.67070 2.07131 2.08606 2.11841 2.08858 2.08767 2.11963 2.08661 2.67536 2.06813 2.67806 2.06844 2.09387 2.07909 2.09385 1.88738 2.04741 1.97904 1.97693 1.95872 1.92048 1.83083 1.90974 1.95604 1.92897 1.91515 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2.67831 2.66037 2.07242 2.67075 2.07126 2.08605 2.11839 2.08862 2.08770 2.11954 2.08655 2.67540 2.06812 2.67793 2.06844 2.09385 2.07909 2.09381 1.88743 2.04716 1.97945 1.97694 1.95863 1.92067 1.83083 1.90957 1.95580 1.92903 1.91530 1.94915 2.00711 1.84290 1.91098 1.87629 1.87010 1.97240 1.90140 1.88266 1.92007 1.92186 1.86179 1.96982 1.88669 1.92380 1.90145 1.91999 1.85829 1.95308 1.89557 1.90846 1.90483 1.92712 1.87277 1.93554 1.91146 1.90969 1.93274 1.90237 1.87078 1.92467 1.91251 1.92683 1.90765 1.92519 1.86600 1.95944 1.92874 1.88555 1.93209 1.88755 1.86700 2.10350 2.12417 2.05491 2.12283 2.08181 2.07847 2.12195 2.07541 2.08543 1.91266 1.98561 1.91133 1.88905 1.88307 1.87923 1.91477 1.97446 1.92694 1.88476 1.87952 1.88043 2.08945 2.12199 2.07173 2.08596 2.08362 2.11361 2.01487 2.17708 2.09123 1.94500 1.83626 1.94513 1.91375 1.90876 1.91368 1.26727 -2.90903 -0.85541 3.14119 -0.00005 -1.07320 3.13722 1.06447 -2.63384 1.48297 -0.55406 1.39074 -0.77563 -2.81266 0.97793 -1.13925 3.04034 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Displacement| 0.000123 0.000021 0.007660 0.001973 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.762455e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 20 20 20 4 34 19 20 11 15 16 5 6 7 11 12 21 8 22 23 9 24 25 10 26 27 10 28 29 30 31 32 33 13 14 17 35 18 36 37 38 39 40 41 42 19 43 19 44 45 46 47 1.496 0.9917 1.4081 1.4628 1.4794 1.4751 1.4738 1.577 1.5466 1.5576 1.5624 1.5287 1.109 1.5455 1.1033 1.1094 1.5464 1.1094 1.1091 1.5453 1.1066 1.1074 1.5456 1.1075 1.108 1.1106 1.1072 1.1229 1.105 1.4189 1.4173 1.4078 1.0967 1.4133 1.0961 1.1039 1.121 1.1052 1.1047 1.1217 1.1042 1.4157 1.0944 1.4172 1.0946 1.108 1.1002 1.108 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 19 11 11 15 1 1 1 5 5 6 4 4 4 11 11 12 4 4 4 8 8 22 4 4 4 9 9 24 6 6 6 10 10 26 7 7 7 10 10 28 8 8 8 9 9 30 3 3 3 5 5 32 5 5 13 12 12 17 12 12 18 3 3 3 37 37 38 3 3 3 40 40 41 13 13 19 14 14 19 2 2 17 2 2 2 45 45 46 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 34 20 15 16 16 5 6 7 6 7 7 11 12 21 12 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 5 32 33 32 33 33 13 14 14 17 35 35 18 36 36 37 38 39 38 39 39 40 41 42 41 42 42 19 43 43 19 44 44 17 18 18 45 46 47 46 47 47 108.1387 117.3077 113.3909 113.2697 112.2266 110.0355 104.8988 109.4199 112.0727 110.5218 109.7299 111.6651 114.9894 105.6132 109.4967 107.5133 107.1346 112.9961 108.9517 107.8725 110.0089 110.1198 106.6718 112.864 108.091 110.204 108.9406 110.0365 106.4747 111.9082 108.6021 109.345 109.1394 110.4099 107.3096 110.8911 109.5165 109.4224 110.7408 109.0018 107.1851 110.2849 109.5812 110.3974 109.2954 110.2992 106.9148 112.2627 110.4956 108.0351 110.7187 108.1469 106.9721 120.5138 121.719 117.7349 121.6342 119.2785 119.0832 121.5775 118.9081 119.4914 109.5793 113.7689 109.5012 108.2349 107.9044 107.6766 109.711 113.1313 110.4067 107.9855 107.6951 107.7308 119.716 121.5776 118.7057 119.5211 119.3815 121.0971 115.4401 124.7457 119.8142 111.4434 105.2136 111.4473 109.6526 109.3563 109.6445 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 34 34 34 20 20 19 19 19 15 15 15 16 16 16 11 11 11 16 16 16 11 11 11 15 15 15 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 4 4 4 12 12 12 21 21 21 4 4 11 11 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 5 5 14 14 5 5 13 13 12 12 35 35 12 12 36 36 13 13 43 43 14 14 44 1 1 1 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 4 4 4 19 19 20 20 20 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 6 7 17 18 45 46 47 5 32 33 5 32 33 37 38 39 37 38 39 40 41 42 40 41 42 11 12 21 11 12 21 11 12 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 3 32 33 3 32 33 3 32 33 13 14 13 14 13 14 10 26 27 10 26 27 10 26 27 10 28 29 10 28 29 10 28 29 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 17 35 17 35 18 36 18 36 19 43 19 43 19 44 19 44 2 18 2 18 2 17 2 72.773 -166.5013 -48.8427 179.9136 -0.0875 -61.4072 179.8248 61.0644 -150.9241 84.9418 -31.7661 79.6819 -44.4522 -161.1601 56.0991 -65.2023 174.2707 -173.9793 64.7193 -55.8077 -173.0889 66.2664 -54.5487 56.9271 -63.7176 175.4673 -49.1867 76.3597 -165.7521 -165.4946 -39.9483 77.9399 71.7701 -162.6835 -44.7953 65.0861 -57.5117 -172.9438 -175.5439 61.8582 -53.5738 -52.3612 -174.959 69.609 -61.0668 178.38 62.3959 177.611 57.0578 -58.9263 53.5195 -67.0337 176.9822 -157.7192 -33.7092 83.1883 73.7557 -162.2343 -45.3368 -42.3133 81.6967 -161.4058 126.3569 -55.7532 -106.9803 70.9096 9.3289 -172.7812 54.7157 -65.8302 177.3694 176.722 56.1762 -60.6243 -65.9837 173.4705 56.6701 -56.4161 -178.9263 63.8568 63.6504 -58.8599 -176.0767 -179.9714 57.5183 -59.6986 -55.5291 64.828 -177.6727 64.7035 -174.9393 -57.4401 -177.5749 -57.2178 60.2815 56.1727 -64.3561 178.3742 177.9691 57.4404 -59.8294 -64.35 175.1213 57.8515 178.3461 -0.9031 0.374 -178.8752 -178.501 3.2514 -0.5548 -178.8024 -0.0419 -179.7516 179.2087 -0.501 0.4014 -179.3838 178.639 -1.1461 179.8746 -0.1243 -0.4074 179.5937 179.9497 -0.0514 -0.269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 AuxInfo=1/0/N:15,16,20,10,8,9,13,14,17,18,6,7,11,12,19,5,4,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.3,10.3,14.3,15.3/rA:47OONCCCCCCCCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s6;s7;s8s9;s3s5;s5;s12;s12;s3;s3;s13;s14;s2s17s18;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.145472 0.000000 4.324564 6.222198 0.000000 1.430747 6.349269 3.854825 0.000000 2.391968 5.641861 2.492877 1.529724 0.000000 2.400677 6.235073 5.007878 1.536454 2.518270 0.000000 2.417452 7.852686 4.302915 1.537370 2.523391 2.531118 0.000000 2.974291 7.374212 6.346005 2.546604 3.890378 1.529747 2.954181 0.000000 2.985810 8.779398 5.806801 2.546206 3.892988 2.954040 1.529374 2.523476 0.000000 3.556685 8.688439 6.612263 2.971535 4.365788 2.527211 2.526479 1.525178 1.525282 0.000000 2.991214 6.346807 1.460075 2.562489 1.543708 3.910811 2.958311 5.104010 4.418045 5.301962 0.000000 2.846041 4.118652 2.952058 2.513773 1.523208 2.975389 3.876038 4.411147 5.059715 5.293665 2.518119 0.000000 4.101701 3.658368 3.563426 3.540110 2.499764 3.544623 4.842383 5.029906 6.012089 6.002333 3.547220 1.379021 0.000000 2.698779 3.658651 3.570218 3.067890 2.499804 3.628451 4.471104 4.819033 5.478223 5.803228 3.063857 1.379162 2.415975 0.000000 5.226418 7.223706 1.463214 4.965032 3.790139 6.274166 5.164451 7.505240 6.607644 7.623879 2.402556 4.277834 4.959171 4.612437 0.000000 5.153589 6.779753 1.463335 4.306317 2.919928 5.203794 4.587965 6.583815 6.110083 6.754234 2.402679 3.515604 3.681336 4.510784 2.402629 0.000000 4.992633 2.386584 4.573273 4.701132 3.781413 4.559377 6.107350 5.931416 7.185654 7.082242 4.704618 2.388081 1.394765 2.789647 5.841612 4.794801 0.000000 3.922687 2.386960 4.578630 4.356855 3.781630 4.625104 5.817580 5.753933 6.745540 6.914547 4.351889 2.388367 2.789848 1.394917 5.550300 5.457652 2.416048 0.000000 4.920461 1.360858 5.004874 5.032728 4.281002 5.020403 6.519283 6.252150 7.504438 7.486932 5.031236 2.757794 2.416127 2.416119 6.101767 5.577453 1.394975 1.395010 0.000000 6.491940 1.426791 6.941677 6.982113 6.418710 6.974472 8.480558 7.969411 9.310727 9.298251 6.976376 4.934820 4.793356 4.103797 7.777840 7.716991 3.670843 2.709116 2.378170 0.000000 3.307292 6.085541 2.738633 2.104334 1.097928 2.664598 2.741321 4.068062 4.118584 4.417678 2.157616 2.145947 2.548688 3.393420 4.102869 2.569391 3.941403 4.533857 4.750435 7.035800 0.000000 2.623967 5.306497 5.226008 2.188236 2.814399 1.096136 3.490108 2.122587 3.930331 3.446389 4.271222 2.666893 3.083083 3.137390 6.542102 5.515597 3.832629 3.876716 4.177707 6.030826 3.091739 0.000000 3.352950 6.556137 5.065993 2.173865 2.722157 1.097559 2.843597 2.150247 3.389455 2.821304 4.153797 3.277468 3.499948 4.239718 6.400659 4.946173 4.607020 5.191607 5.345937 7.469545 2.404031 1.768309 0.000000 3.366094 8.214142 4.308596 2.175878 2.725526 2.849208 1.097109 3.395839 2.154639 2.827817 3.192221 4.167275 4.893483 5.029734 5.221005 4.235973 6.242672 6.350246 6.867619 8.989043 2.494079 3.867483 2.725234 0.000000 2.643921 8.204509 4.026033 2.191024 2.834584 3.489515 1.095195 3.922589 2.106773 3.434872 2.667642 4.214935 5.317708 4.645866 4.604820 4.502877 6.566090 6.035041 6.869418 8.736496 3.220086 4.337388 3.866536 1.772095 0.000000 2.714995 7.272853 6.653792 2.850492 4.257305 2.162508 3.385147 1.096786 2.821388 2.155386 5.350285 4.608667 5.383439 4.695643 7.730237 7.106889 6.144652 5.552217 6.219600 7.678462 4.679379 2.414128 3.055734 4.082851 4.165640 0.000000 3.967015 7.585914 7.154042 3.487543 4.670697 2.159192 3.938661 1.096020 3.467377 2.155573 6.005523 5.019014 5.394767 5.482331 8.391888 7.266880 6.173867 6.250783 6.565430 8.238126 4.700982 2.457722 2.434949 4.201218 4.956514 1.760017 0.000000 3.981912 9.804722 6.329387 3.487868 4.675544 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8.379165 9.027796 2.907348 2.846168 4.773214 5.659701 5.316911 1.802696 0.000000 6.258339 7.245803 2.117971 5.951350 4.575154 7.161148 6.371648 8.505136 7.849613 8.784577 3.413997 4.805011 4.987867 5.403355 1.105230 2.667666 5.720943 6.095500 6.237979 8.079134 4.662155 7.219076 7.214638 6.432586 5.811311 8.692145 9.336169 8.291843 8.026510 8.895521 9.809489 3.922187 3.554845 5.874012 4.929789 5.685512 1.786137 1.797394 0.000000 6.197049 7.869091 2.119166 5.387177 4.098694 6.507706 5.373018 7.788914 6.875311 7.758543 3.412315 4.753769 4.725067 5.859566 2.679040 1.104749 5.791631 6.762875 6.731821 8.971960 3.619247 6.866095 6.270506 5.058941 4.889872 8.239944 8.576715 7.112177 7.350302 7.610513 8.804595 3.692846 4.203870 5.906566 4.178772 6.251821 3.661280 3.139171 2.420765 0.000000 5.314151 8.643603 2.174636 4.676659 3.788625 6.028809 4.327779 7.080862 5.707085 6.842271 2.833174 4.904191 5.343166 5.902035 2.791764 1.121662 6.591691 7.062310 7.361318 9.611493 3.490606 6.555046 5.994252 4.217965 3.572923 7.417425 8.007312 5.827003 6.070725 6.838323 7.800390 2.543137 3.701348 4.820315 4.953769 5.992287 3.814720 2.689925 3.105297 1.801066 0.000000 4.981797 7.577342 2.127482 3.931081 2.873856 4.976981 3.753200 6.170368 5.243540 6.042529 2.693681 3.872608 4.018753 5.135578 3.404949 1.104185 5.326548 6.225338 6.304014 8.696190 2.147365 5.505060 4.679302 3.308660 3.448293 6.716637 6.946616 5.488449 5.844994 5.839392 7.091701 2.854032 3.748908 4.821320 3.414351 5.473685 4.226675 3.829828 3.664473 1.783604 1.797699 0.000000 6.630976 2.565290 5.373846 5.869308 4.748182 5.637696 7.029011 7.076663 8.232598 8.043682 5.581770 3.465202 2.189366 3.911696 6.127096 6.076783 1.094409 3.434409 2.165741 4.024332 4.685305 5.104262 5.218081 6.779482 7.482685 7.574985 7.175351 9.052937 8.693566 7.864431 9.053884 6.641991 5.692088 7.183173 2.514141 5.007609 5.858880 7.205023 6.199557 6.137137 7.159157 5.797114 0.000000 4.899777 2.793700 5.837566 5.215800 4.743967 5.100551 6.764005 6.172455 7.595735 7.520777 5.217493 3.452575 3.912618 2.171024 6.170673 7.158312 3.450601 1.094571 2.192900 2.587278 5.570707 4.120377 5.559208 7.197009 7.131409 5.992635 6.421790 8.654504 7.487294 7.941634 8.306301 6.120041 4.555273 5.467588 5.009245 2.489964 5.364492 6.911915 6.794678 7.684169 7.892900 7.191102 4.346448 0.000000 7.217700 2.133641 7.213680 7.403518 6.651008 7.269013 8.925231 8.417208 9.874682 9.770136 6.993867 5.209806 5.122998 4.228247 7.291740 8.527220 4.093692 2.877969 2.777288 1.108027 7.310300 6.289465 7.532189 9.229446 9.246401 8.319358 8.556259 10.909422 9.830026 10.080911 10.586859 8.009191 6.342025 7.715334 6.120668 4.757836 6.393442 8.152131 7.626124 8.792123 9.379941 8.656693 4.520411 2.385436 0.000000 8.411710 2.048107 8.396754 8.391588 7.658747 7.990727 9.898246 9.104197 10.811974 10.495170 8.244655 6.139186 5.719585 5.370164 8.636471 9.579222 4.435394 3.963802 3.331223 1.100206 8.151848 6.990494 8.071313 10.060499 10.354360 9.138076 9.044487 11.843321 10.886142 10.674318 11.295811 9.296274 7.747364 9.026741 6.599579 6.056726 7.839118 9.584516 8.870425 9.768780 10.525955 9.566540 4.495670 3.681033 1.805036 0.000000 7.002449 2.133685 7.804462 7.119992 6.655036 6.619576 8.661623 7.589924 9.417437 9.043857 7.353087 5.203990 5.120314 4.223350 8.181874 9.026943 4.093012 2.872188 2.774907 1.108020 7.278174 5.555928 6.854045 8.937098 9.181877 7.522521 7.520056 10.486314 9.411660 9.327961 9.770670 8.316299 6.815707 7.689901 6.122836 4.743226 7.390425 9.039761 8.628189 9.413404 9.888200 8.947678 4.524232 2.373780 1.808111 1.804940 0.000000 0.4057181 0.2161322 0.1597558 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= 245 245 245 245 247 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 75967 LenC2= 13569 LenP2D= 42730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.86D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 244 244 245 245 246 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -867.540467489252 -867.659145088739 -0.118677599487 -867.947754272789 -0.288609184050 -867.959877677831 -0.012123405041 -867.977975637005 -0.018097959174 -867.979326204120 -0.001350567115 -867.979374089167 -0.000047885047 -867.979382774188 -0.000008685021 -867.979680619519 -0.000297845332 -867.979680955622 -0.000000336103 -867.979681306239 -0.000000350617 -867.979681492723 -0.000000186485 -867.979681505048 -0.000000012325 -867.979681505765 -0.000000000717 -867.979681505829 -0.000000000064 -867.979681505840 -0.000000000011 -867.979681506 16 8.649938235289e+02 -5.378868652487e+03 1.967525727749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916613. IVT= 215748 IEndB= 215748 NGot= 2818572288 MDV= 2293946236 LenX= 2293946236 LenY= 2293881279 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.43837944e-01 -6.09199053e-01 -5.41469108e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 7 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 -0.000652120 0.031020493 -0.020626278 0.028660787 0.006935023 0.024592470 0.009995923 -0.001343140 0.002776467 -0.007833889 -0.009544607 0.016215454 0.009384916 -0.008696976 0.004508007 -0.001147339 0.010222255 -0.005139225 -0.009743545 0.006323704 -0.001438496 -0.002206684 0.002076252 0.000013634 -0.003546346 0.002515348 0.001986528 -0.004325535 0.004165171 -0.001076080 0.002592578 0.006791352 0.003450840 -0.049362437 -0.020280280 0.001017276 0.017236133 0.007297639 0.009342205 0.023836769 0.000677753 -0.014200158 0.010458753 0.000524664 -0.003016885 0.013246722 -0.006770206 0.005800366 0.007922343 0.000378689 0.018963786 -0.011393490 -0.002051096 -0.015412127 -0.010504599 -0.000682357 -0.011099648 0.016933690 0.007233781 -0.004739810 0.000100116 -0.002898050 0.005247714 0.007928675 -0.004134396 -0.000736005 -0.000056138 -0.005338413 0.005293974 -0.000071984 -0.003881688 0.005954728 0.004122877 -0.009613489 -0.002969961 0.002223096 0.001190800 -0.006072181 0.001340402 0.005818587 0.004835908 -0.006764506 -0.003777769 -0.000790462 0.001910785 0.002531686 -0.006472399 -0.002426732 -0.002638517 0.007940288 -0.005938920 0.005182051 -0.000938495 -0.016703598 -0.002854048 0.000602169 0.004382476 0.001505129 -0.006742116 -0.004809170 -0.009946821 -0.012582839 -0.004054737 -0.002341572 0.004923751 -0.005987453 0.000039151 -0.000042516 0.000312235 0.003201097 -0.005651042 -0.013761552 -0.007982035 -0.001563967 0.003266640 -0.003800414 0.003535657 0.003084324 -0.005557322 -0.001267352 -0.015367608 -0.002956163 0.003115591 0.000249120 0.007649087 0.001398401 0.006040611 0.001539554 0.003072335 0.006373625 0.002764677 -0.002421808 -0.003293630 -0.004349872 -0.007856248 0.004470372 0.000957967 0.004940880 -0.006121956 0.002897319 -0.006672332 0.049362437 0.009313070 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -868.010001413418 -868.010110327867 -0.000108914449 -868.010106517847 0.000003810020 -868.010111838623 -0.000005320776 -868.010266432636 -0.000154594013 -868.010266788178 -0.000000355541 -868.010266710859 0.000000077319 -868.010266934890 -0.000000224031 -868.010266939244 -0.000000004354 -868.010266939395 -0.000000000151 -868.010266939411 -0.000000000015 -868.010266939459 -0.000000000048 -868.010266939 12 8.634973316262e+02 -5.293974640152e+03 1.925994634852e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916613. IVT= 215748 IEndB= 215748 NGot= 2818572288 MDV= 2293946236 LenX= 2293946236 LenY= 2293881279 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= 32385 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.781056 -18.751459 -13.986242 -9.951067 -9.950487 -9.942924 -9.918321 -9.909288 -9.907059 -9.899960 -9.893726 -9.893404 -9.891737 -9.891049 -9.888985 -9.888328 -9.885678 -9.881726 -9.877304 -9.876373 -0.955742 -0.918103 -0.833690 -0.765383 -0.741237 -0.707553 -0.668715 -0.663060 -0.660572 -0.645418 -0.634293 -0.620011 -0.578037 -0.546449 -0.541505 -0.528069 -0.520147 -0.495905 -0.487770 -0.467090 -0.436284 -0.434056 -0.423425 -0.410639 -0.408017 -0.403270 -0.400474 -0.394570 -0.384768 -0.381067 -0.372231 -0.361774 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 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 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 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13236 0.85941 0.94118 0.94820 1.30707 1.13148 0.99245 0.50589 0.36756 0.29264 1.13233 0.85936 0.94500 0.90224 1.05048 1.24805 1.13005 0.26379 0.41915 0.31878 1.15936 0.83096 0.83024 0.72759 1.09942 0.94458 0.97324 0.26561 0.11770 0.12405 1.17456 0.81383 0.73564 0.57000 0.88691 0.90656 0.67961 0.00172 0.02435 -0.08505 1.17431 0.81383 0.71622 0.67787 0.86712 0.85514 0.90387 0.00185 0.05563 0.16188 1.17426 0.81411 0.72146 0.66660 0.91088 0.85363 0.90736 0.15345 0.06944 0.21652 1.17429 0.81411 0.72050 0.64698 0.86091 0.89365 0.90582 0.07957 0.16427 0.25641 1.17428 0.81423 0.72147 0.63580 0.85012 0.88839 0.92081 0.05618 0.15189 0.19491 1.17429 0.81422 0.72186 0.62973 0.88283 0.86001 0.91211 0.14602 0.06451 0.18333 1.17431 0.81427 0.72374 0.62064 0.88334 0.87125 0.89698 0.12267 0.10337 0.18113 1.17436 0.81407 0.72743 0.67243 0.90513 0.82951 0.88406 0.22103 0.07548 0.16511 1.17437 0.81388 0.75068 0.41976 0.88215 0.80574 0.90153 -0.13003 0.11076 -0.29979 1.17440 0.81400 0.75303 0.55826 0.90183 0.79055 0.91597 0.12558 0.22649 0.18637 1.17437 0.81394 0.74773 0.58129 0.90544 0.78571 0.92630 0.09101 0.20901 0.18819 1.17430 0.81433 0.73487 0.68484 0.91113 0.87558 0.88587 0.19001 0.16820 0.18105 1.17429 0.81433 0.73375 0.68883 0.88754 0.91818 0.86948 0.18308 0.20265 0.15201 1.17434 0.81409 0.74746 0.54929 0.91406 0.80840 0.90693 0.10523 0.21438 0.12917 1.17431 0.81408 0.74339 0.54398 0.90493 0.82824 0.90482 0.06400 0.26967 0.12796 1.17448 0.81402 0.77509 0.32966 0.76014 0.81661 0.94939 -0.00403 0.14618 -0.07113 1.17435 0.81432 0.74801 0.68484 0.92103 0.91732 0.79657 0.20029 0.16942 0.11173 0.51601 0.28437 0.51356 0.23850 0.51279 0.28620 0.51280 0.28341 0.51600 0.28333 0.51165 0.26727 0.51509 0.29408 0.51487 0.29400 0.51220 0.28415 0.51365 0.30140 0.51545 0.28162 0.51428 0.30732 0.51643 0.24040 0.49083 0.17686 0.51721 0.25880 0.51239 0.21368 0.51355 0.25080 0.50928 0.30828 0.51312 0.26627 0.51325 0.25980 0.50838 0.30659 0.51534 0.26412 0.51242 0.24391 0.51632 0.24915 0.51195 0.26997 0.51343 0.24474 0.51196 0.26932 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O N 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 -0.478243 -0.269220 -0.072745 0.291870 -0.227713 -0.487714 -0.516524 -0.408100 -0.388918 -0.391698 -0.468617 0.570947 -0.446467 -0.422992 -0.620173 -0.624135 -0.363335 -0.375383 0.309592 -0.537866 0.199619 0.247940 0.201016 0.203791 0.200669 0.221086 0.190822 0.191127 0.203647 0.184947 0.202931 0.178408 0.243175 0.332314 0.223984 0.273925 0.235643 0.182433 0.220611 0.226952 0.185027 0.220545 0.243664 0.234521 0.218088 0.241827 0.218723 0.00000 -4.93019200e-01 -5.54685836e-01 -4.17699446e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2531 -1.4099 -1.0617 2.1645 -116.5397 -117.8071 -117.6663 8.3465 -9.2320 -1.0546 0.7980 -0.4694 -0.3286 8.3465 -9.2320 -1.0546 62.9363 0.2498 9.5485 19.7684 31.9111 -42.2549 19.3310 -1.8699 -3.7677 -21.7093 -5490.3058 -2912.5220 -692.8729 128.5345 -130.2982 -54.0837 19.0140 81.2613 44.7490 -1403.6544 -1032.3219 -621.8308 -54.6319 -11.7430 -0.6132 0 -868.0102669 3.935E-9 3.357E-5 0.5933104,-0.3490204,-0.2442901,6.2054438,-6.863739,-0.7840469 C01 [X(C17H27N1O2)] -0.4930192 -0.5546858 -0.4176994 @ -0.000076036 0.000007183 0.000005722 0.000040645 -0.000070797 -0.000008417 -0.000037410 -0.000041654 -0.000081645 -0.000055202 0.000112258 0.000015715 0.000098327 0.000008841 -0.000015271 0.000005563 -0.000058253 0.000011805 0.000029665 -0.000006518 -0.000014608 0.000007455 0.000017023 0.000010921 0.000022743 -0.000006174 0.000008633 -0.000063982 -0.000045504 -0.000021983 0.000045087 -0.000104088 0.000016509 -0.000007831 0.000056811 0.000056387 0.000004435 -0.000051988 0.000010991 -0.000080714 -0.000038526 -0.000018897 -0.000040552 0.000067410 0.000110820 -0.000002917 0.000020721 -0.000063355 -0.000020250 0.000014549 -0.000003219 0.000095473 0.000016649 0.000012234 -0.000053958 0.000023524 -0.000030958 -0.000057346 0.000042991 -0.000058098 -0.000033315 0.000007591 -0.000003972 0.000013241 0.000001496 -0.000014752 0.000000374 0.000005581 -0.000008666 -0.000007587 -0.000004779 0.000004826 -0.000063736 0.000027428 0.000011930 -0.000003231 0.000018867 -0.000008212 0.000001072 0.000003747 -0.000013189 0.000004532 0.000017507 0.000001566 0.000010532 0.000001591 0.000015080 0.000008159 0.000007044 0.000010162 0.000018209 -0.000000415 0.000013559 0.000032841 0.000036037 -0.000004369 -0.000013167 -0.000013430 0.000027299 0.000051038 -0.000006694 0.000003527 0.000005034 0.000006004 -0.000012085 0.000028883 -0.000008658 0.000002815 0.000005151 -0.000019684 -0.000003040 -0.000002444 -0.000006120 0.000013064 0.000023270 -0.000013077 -0.000012533 0.000004566 -0.000005342 0.000014585 0.000013941 0.000017662 0.000010750 0.000028206 -0.000018090 0.000013615 0.000003518 0.000014407 -0.000008962 -0.000009489 -0.000006142 -0.000010952 0.000016340 -0.000012701 0.000014254 0.000003626 0.000000932 -0.000006102 0.000007242 -0.000015221 0.000006516 250.18739999999985 AuxInfo=1/0/N:15,16,20,10,8,9,13,14,17,18,6,7,11,12,19,5,4,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.3,10.3,14.3,15.3/rA:47OONCCCCCCCCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s6;s7;s8s9;s3s5;s5;s12;s12;s3;s3;s13;s14;s2s17s18;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000005656 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:15,16,20,10,8,9,13,14,17,18,6,7,11,12,19,5,4,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.3,10.3,14.3,15.3/rA:47OONCCCCCCCCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s6;s7;s8s9;s3s5;s5;s12;s12;s3;s3;s13;s14;s2s17s18;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6814.inp" -scrdir="/scratch/" chk=000005656-Freq.chk nprocshared=8 mem=21GB #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 000005656 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000230 0.000070 0.085284 0.025285 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.950921e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1636.4723930983 254 588 254 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:15,16,20,10,8,9,13,14,17,18,6,7,11,12,19,5,4,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.3,10.3,14.3,15.3/rA:47OONCCCCCCCCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s6;s7;s8s9;s3s5;s5;s12;s12;s3;s3;s13;s14;s2s17s18;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.891875 0.000000 4.388223 6.571000 0.000000 1.495997 6.647620 3.879793 0.000000 2.518189 5.786337 2.526046 1.576955 0.000000 2.412427 6.321227 5.109518 1.546615 2.590719 0.000000 2.492686 8.093657 4.304696 1.557564 2.575831 2.538599 0.000000 2.967744 7.590738 6.428523 2.578385 3.978560 1.545467 2.964451 0.000000 3.021435 9.117218 5.809167 2.586322 3.970821 2.977970 1.546397 2.536282 0.000000 3.596037 8.868942 6.678186 3.026022 4.463709 2.560963 2.546507 1.545284 1.545572 0.000000 2.919783 6.466240 1.479365 2.597507 1.562391 3.958803 3.193721 5.169355 4.606463 5.485650 0.000000 3.233965 4.258816 3.127344 2.619264 1.528710 2.965019 3.946277 4.476551 5.178720 5.352027 2.524345 0.000000 4.598942 3.689371 3.597709 3.756042 2.559857 3.818598 4.897068 5.350462 6.170592 6.188280 3.520103 1.418888 0.000000 3.182949 3.768354 3.987658 3.193889 2.573720 3.391611 4.704312 4.703848 5.716935 5.830052 3.205472 1.417322 2.427721 0.000000 5.232301 7.000536 1.475062 5.059128 3.795302 6.341748 5.525334 7.624340 6.955723 7.925343 2.469204 4.153484 4.627904 4.662277 0.000000 5.160366 7.663546 1.473804 4.377380 3.203699 5.591538 4.320754 6.812189 5.819890 6.759282 2.466437 4.103220 4.352332 5.198678 2.447978 0.000000 5.599457 2.387426 4.700875 4.948629 3.864247 4.789093 6.209175 6.250145 7.397053 7.271081 4.707929 2.467916 1.407825 2.817443 5.477025 5.564647 0.000000 4.501561 2.503159 5.014082 4.536320 3.878026 4.454517 6.060889 5.702218 7.022812 6.967921 4.480973 2.470620 2.818213 1.413274 5.512231 6.260509 2.451073 0.000000 5.561158 1.408113 5.314143 5.267982 4.382212 5.057873 6.706701 6.405069 7.770968 7.618124 5.103262 2.853888 2.441776 2.445301 5.875474 6.415246 1.415740 1.417170 0.000000 7.326716 1.462755 7.481001 7.356728 6.659745 7.013571 8.877365 8.138908 9.784904 9.523237 7.234218 5.156869 4.892612 4.302382 7.754170 8.702402 3.724095 2.890043 2.452001 0.000000 3.424670 6.178602 2.624168 2.158243 1.108991 2.930922 2.630752 4.287744 4.097460 4.533717 2.171116 2.136764 2.587630 3.445995 4.071720 2.807721 3.993577 4.605944 4.821662 7.221448 0.000000 2.607758 5.426974 5.294367 2.171984 2.832587 1.103256 3.492079 2.184596 3.968943 3.513613 4.171003 2.636734 3.489302 2.685786 6.407163 6.010644 4.200165 3.554841 4.227586 6.010271 3.376609 0.000000 3.375694 6.290552 5.169270 2.162376 2.750781 1.109375 2.829781 2.190594 3.415816 2.862371 4.262840 3.066268 3.525304 3.824368 6.521862 5.454482 4.529002 4.769076 5.068847 7.166749 2.674724 1.774865 0.000000 3.440124 8.162185 4.372875 2.174819 2.761485 2.812473 1.109369 3.362898 2.176171 2.807311 3.560311 4.084328 4.741670 5.093015 5.729947 4.108280 6.092483 6.376118 6.801627 9.092802 2.353189 3.821887 2.650665 0.000000 2.767101 8.548866 3.876810 2.202089 2.809771 3.506269 1.109057 3.979282 2.190104 3.509670 2.842250 4.305717 5.304693 5.045957 4.947393 3.804360 6.650283 6.448612 7.141856 9.316519 2.910851 4.341411 3.835713 1.777230 0.000000 2.649475 7.769272 6.683377 2.857878 4.323913 2.168870 3.372856 1.106559 2.805727 2.175695 5.305512 4.773650 5.829362 4.709093 7.733241 7.220030 6.660018 5.696677 6.602968 8.138013 4.860167 2.478736 3.091015 4.043786 4.213636 0.000000 3.955160 7.625540 7.271839 3.524680 4.764208 2.179112 3.967181 1.107362 3.503254 2.192636 6.080801 5.019856 5.702712 5.195136 8.499661 7.654822 6.437300 5.987972 6.566215 8.150313 4.990285 2.519290 2.498535 4.183421 5.023999 1.783227 0.000000 4.022391 10.099675 6.314472 3.536021 4.755099 3.987863 2.182239 3.506053 1.107489 2.197202 5.246392 6.072052 6.985677 6.718040 7.449490 6.090210 8.269175 8.045842 8.741444 10.822787 4.711484 5.022830 4.252694 2.498029 2.506069 3.820501 4.359227 0.000000 2.704946 9.305948 6.065944 2.860195 4.312041 3.371227 2.181435 2.801355 1.108041 2.175261 4.735492 5.452901 6.609072 5.745609 7.048546 6.257266 7.774680 7.051629 7.969349 9.827702 4.684152 4.176177 4.076815 3.091320 2.518963 2.615539 3.816610 1.783096 0.000000 4.337830 8.962533 6.785628 3.423809 4.624581 2.845224 2.818957 2.184428 2.180982 1.110616 5.764842 5.499146 6.110017 6.185567 8.133995 6.690587 7.210402 7.277101 7.736205 9.751571 4.432466 3.853074 2.699073 2.623869 3.822242 3.093023 2.510567 2.512945 3.090773 0.000000 4.358961 9.759700 7.716523 4.034875 5.526187 3.520771 3.510133 2.192372 2.191372 1.107223 6.481203 6.383160 7.244944 6.746387 8.920647 7.791119 8.277643 7.842591 8.547890 10.330392 5.635849 4.353512 3.870310 3.818420 4.355649 2.502898 2.540945 2.541897 2.502881 1.781844 0.000000 2.866390 7.541233 2.147692 2.674119 2.223330 4.200094 2.762384 5.157222 4.068718 5.201423 1.122863 3.487462 4.528688 4.111634 2.954726 2.632897 5.773248 5.454792 6.164339 8.265072 2.675858 4.621317 4.580168 3.270220 2.076371 5.237825 6.170144 4.561994 4.127189 5.545551 6.121329 0.000000 2.824652 6.133367 2.102812 3.013176 2.176597 4.275990 3.885834 5.442189 5.132813 5.963945 1.105022 2.625388 3.772031 2.788845 2.512388 3.377538 4.732130 3.990908 4.823240 6.710252 3.056973 4.251118 4.769365 4.435750 3.567510 5.380807 6.337819 5.876621 5.052112 6.390408 6.897644 1.790610 0.000000 0.991677 7.502039 4.115739 2.035962 2.784784 3.272874 2.572594 3.771171 3.168309 4.103591 2.654812 3.720517 5.092429 3.734531 4.805930 4.845420 6.157113 5.084915 6.155959 7.934015 3.657046 3.563802 4.139179 3.593494 2.429720 3.432644 4.818353 4.000475 2.725918 4.847266 4.821944 2.304449 2.536391 0.000000 5.088324 4.551474 3.530834 3.997769 2.755157 4.117295 4.840988 5.619956 6.178104 6.228632 3.702908 2.176692 1.096689 3.424282 4.707509 3.916622 2.164637 3.914807 3.430859 5.852106 2.320785 4.049383 3.581274 4.452497 5.225656 6.249039 5.975703 6.861641 6.767550 5.978567 7.315016 4.609192 4.227213 5.509030 0.000000 2.476121 4.668092 4.230838 2.980954 2.772667 3.351884 4.470078 4.434368 5.319748 5.547037 3.164085 2.170752 3.421471 1.096088 4.795238 5.468495 3.913356 2.173465 3.436878 4.959601 3.818425 2.708928 4.062818 5.081512 4.737818 4.204875 5.044843 6.346291 5.151391 6.085514 6.375860 3.857175 2.542796 2.985940 4.330995 0.000000 5.112599 6.346283 2.117955 5.152349 3.917143 6.337209 5.883003 7.635271 7.255521 8.131119 2.695570 3.946385 4.495530 4.135570 1.103897 3.396652 5.139866 4.830799 5.291978 6.951724 4.420726 6.221068 6.622721 6.205256 5.408164 7.640504 8.471062 7.876126 7.243829 8.429030 9.108091 3.361477 2.290036 4.760304 4.818564 4.236488 0.000000 5.386594 7.999033 2.182985 5.376232 4.346225 6.791431 5.633437 7.933489 6.961874 8.096960 2.837044 4.948175 5.590524 5.383642 1.121015 2.809007 6.508857 6.336438 6.845541 8.670282 4.662084 6.950620 7.065711 5.941671 4.873172 7.959969 8.889096 7.357778 6.954692 8.379165 9.027797 2.907348 2.846168 4.773215 5.659702 5.316911 1.802696 0.000000 6.258339 7.245803 2.117971 5.951350 4.575153 7.161148 6.371647 8.505136 7.849613 8.784577 3.413997 4.805010 4.987867 5.403354 1.105229 2.667666 5.720942 6.095499 6.237978 8.079134 4.662155 7.219076 7.214638 6.432586 5.811311 8.692146 9.336169 8.291843 8.026510 8.895521 9.809489 3.922187 3.554844 5.874012 4.929789 5.685512 1.786137 1.797394 0.000000 6.197049 7.869091 2.119166 5.387177 4.098694 6.507706 5.373017 7.788914 6.875311 7.758543 3.412315 4.753769 4.725067 5.859566 2.679040 1.104749 5.791632 6.762876 6.731822 8.971961 3.619247 6.866095 6.270506 5.058940 4.889872 8.239944 8.576715 7.112177 7.350301 7.610513 8.804595 3.692846 4.203870 5.906566 4.178773 6.251821 3.661280 3.139171 2.420766 0.000000 5.314151 8.643603 2.174636 4.676660 3.788625 6.028809 4.327778 7.080862 5.707085 6.842271 2.833174 4.904192 5.343166 5.902035 2.791764 1.121662 6.591691 7.062310 7.361318 9.611493 3.490606 6.555046 5.994253 4.217966 3.572924 7.417426 8.007312 5.827003 6.070725 6.838324 7.800391 2.543138 3.701347 4.820316 4.953769 5.992287 3.814720 2.689925 3.105296 1.801066 0.000000 4.981797 7.577342 2.127482 3.931081 2.873856 4.976981 3.753200 6.170368 5.243541 6.042530 2.693681 3.872608 4.018753 5.135578 3.404949 1.104186 5.326548 6.225338 6.304015 8.696191 2.147365 5.505061 4.679302 3.308660 3.448293 6.716637 6.946616 5.488449 5.844994 5.839391 7.091701 2.854032 3.748908 4.821320 3.414351 5.473685 4.226675 3.829828 3.664473 1.783604 1.797700 0.000000 6.630976 2.565291 5.373846 5.869308 4.748181 5.637697 7.029011 7.076663 8.232599 8.043682 5.581770 3.465202 2.189366 3.911696 6.127096 6.076782 1.094409 3.434409 2.165742 4.024332 4.685305 5.104262 5.218081 6.779482 7.482685 7.574985 7.175351 9.052937 8.693566 7.864431 9.053884 6.641991 5.692089 7.183173 2.514141 5.007610 5.858880 7.205023 6.199556 6.137137 7.159157 5.797114 0.000000 4.899777 2.793700 5.837566 5.215800 4.743967 5.100551 6.764005 6.172454 7.595735 7.520777 5.217493 3.452574 3.912618 2.171024 6.170672 7.158311 3.450601 1.094571 2.192900 2.587279 5.570706 4.120377 5.559208 7.197009 7.131409 5.992635 6.421790 8.654504 7.487294 7.941635 8.306302 6.120040 4.555273 5.467588 5.009245 2.489964 5.364492 6.911915 6.794677 7.684169 7.892899 7.191102 4.346448 0.000000 7.217700 2.133641 7.213680 7.403518 6.651008 7.269014 8.925231 8.417207 9.874683 9.770136 6.993867 5.209806 5.122999 4.228247 7.291740 8.527220 4.093691 2.877969 2.777288 1.108027 7.310299 6.289465 7.532190 9.229446 9.246401 8.319358 8.556259 10.909422 9.830026 10.080912 10.586859 8.009191 6.342026 7.715334 6.120668 4.757836 6.393442 8.152131 7.626124 8.792124 9.379941 8.656693 4.520411 2.385435 0.000000 8.411710 2.048107 8.396754 8.391588 7.658746 7.990727 9.898246 9.104197 10.811974 10.495171 8.244655 6.139185 5.719585 5.370164 8.636471 9.579221 4.435394 3.963801 3.331222 1.100205 8.151848 6.990494 8.071314 10.060499 10.354360 9.138077 9.044486 11.843321 10.886142 10.674318 11.295811 9.296274 7.747365 9.026741 6.599579 6.056727 7.839118 9.584516 8.870424 9.768780 10.525954 9.566540 4.495670 3.681034 1.805036 0.000000 7.002449 2.133684 7.804461 7.119992 6.655036 6.619576 8.661623 7.589924 9.417437 9.043857 7.353087 5.203990 5.120314 4.223350 8.181874 9.026942 4.093012 2.872187 2.774906 1.108020 7.278174 5.555927 6.854045 8.937098 9.181877 7.522520 7.520055 10.486313 9.411660 9.327960 9.770670 8.316298 6.815707 7.689901 6.122836 4.743226 7.390425 9.039761 8.628189 9.413404 9.888200 8.947678 4.524232 2.373780 1.808111 1.804941 0.000000 C17H27NO2 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 0 250.18739999999985 AuxInfo=1/0/N:15,16,20,10,8,9,13,14,17,18,6,7,11,12,19,5,4,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.3,10.3,14.3,15.3/rA:47OONCCCCCCCCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s6;s7;s8s9;s3s5;s5;s12;s12;s3;s3;s13;s14;s2s17s18;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4057181 0.2161322 0.1597558 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= 15225 NPrTT= 75967 LenC2= 13569 LenP2D= 42730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.86D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 244 244 245 246 246 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -867.609914644697 -867.714998506457 -0.105083861761 -867.982227091261 -0.267228584804 -867.995776377179 -0.013549285918 -868.008627440362 -0.012851063183 -868.010254193350 -0.001626752988 -868.010322884592 -0.000068691242 -868.010331203918 -0.000008319326 -868.010339997149 -0.000008793232 -868.010339982636 0.000000014513 -868.010340468620 -0.000000485984 -868.010340588870 -0.000000120250 -868.010340600567 -0.000000011697 -868.010340601194 -0.000000000627 -868.010340601256 -0.000000000061 -868.010340601244 0.000000000012 -868.010340601 16 8.634968552412e+02 -5.293973962187e+03 1.925994373246e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532917041. IVT= 216176 IEndB= 216176 NGot= 2818572288 MDV= 2293945808 LenX= 2293945808 LenY= 2293880851 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532714499. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 3.17D+02 1.09D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 9.30D+01 2.41D+00. 141 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 4.00D-01 5.43D-02. 141 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 1.51D-04 1.36D-03. 66 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 1.32D-08 6.40D-06. 3 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 8.48D-13 6.27D-08. 1 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 6.62D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 634 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.876 14.170 181.666 0.423 8.151 165.724 377.456 37.800 266.896 -10.639 31.926 336.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3682.500S 2017-04-14T02:01:01.000+02:00 -18.78105 -18.75145 -13.98626 -9.95107 -9.95049 -9.94293 -9.91833 -9.90929 -9.90706 -9.89996 -9.89373 -9.89342 -9.89175 -9.89106 -9.88898 -9.88834 -9.88569 -9.88173 -9.87731 -9.87638 -0.95574 -0.91810 -0.83369 -0.76538 -0.74125 -0.70755 -0.66871 -0.66306 -0.66057 -0.64542 -0.63429 -0.62001 -0.57804 -0.54645 -0.54151 -0.52807 -0.52015 -0.49591 -0.48777 -0.46709 -0.43629 -0.43406 -0.42344 -0.41064 -0.40802 -0.40327 -0.40048 -0.39457 -0.38477 -0.38107 -0.37223 -0.36177 -0.35786 -0.35263 -0.34511 -0.34293 -0.33875 -0.33085 -0.32729 -0.32179 -0.31836 -0.31426 -0.30218 -0.29801 -0.29534 -0.28563 -0.27718 -0.26864 -0.26577 -0.26060 -0.25858 -0.24404 -0.21480 -0.21038 -0.17647 -0.15572 -0.02559 -0.01234 0.03725 0.05325 0.07347 0.08210 0.09313 0.09721 0.10146 0.10225 0.10417 0.11127 0.11573 0.11689 0.12540 0.12699 0.13425 0.13939 0.14743 0.15232 0.15884 0.16238 0.16449 0.16854 0.17104 0.17472 0.17636 0.18081 0.18389 0.18765 0.19252 0.19554 0.19920 0.20711 0.20805 0.21058 0.21448 0.21671 0.22185 0.22810 0.22992 0.23525 0.23870 0.24044 0.24463 0.25634 0.26468 0.26679 0.27954 0.29222 0.29551 0.30077 0.30518 0.31024 0.31098 0.31729 0.32309 0.32927 0.33226 0.34906 0.35251 0.36134 0.36284 0.37078 0.37233 0.37898 0.38317 0.38622 0.38928 0.40226 0.40465 0.41797 0.42043 0.42812 0.43521 0.44036 0.44330 0.44881 0.45109 0.46738 0.47681 0.48412 0.48832 0.50205 0.51256 0.51963 0.54408 0.55590 0.55691 0.56748 0.58197 0.59403 0.61293 0.63003 0.63986 0.64949 0.67112 0.67597 0.70295 0.71601 0.73213 0.74996 0.78497 0.78835 0.79940 0.80278 0.81187 0.83073 0.86122 0.86834 0.87767 0.89205 0.91274 0.91769 0.93796 0.94314 0.96531 0.96930 0.97852 0.99278 0.99812 1.01113 1.01968 1.03545 1.04621 1.05167 1.06650 1.06871 1.07553 1.09770 1.10887 1.11360 1.11861 1.12344 1.12952 1.13617 1.15122 1.16201 1.16747 1.18435 1.19150 1.21556 1.23330 1.24479 1.26233 1.27671 1.30199 1.31894 1.34906 1.36361 1.40600 1.43428 1.46197 1.49841 1.51534 1.59342 1.78269 1.81274 22.34071 22.49535 22.52025 22.53227 22.56868 22.59314 22.60013 22.60610 22.62094 22.63940 22.68020 22.68401 22.68999 22.71606 22.74372 22.76506 22.80938 31.54066 41.57034 41.57303 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O N 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 -0.478219 -0.269209 -0.072632 0.291661 -0.227733 -0.487702 -0.516465 -0.408051 -0.388945 -0.391745 -0.468796 0.570868 -0.446479 -0.422985 -0.620243 -0.623995 -0.363298 -0.375347 0.309515 -0.537910 0.199624 0.247954 0.201049 0.203814 0.200662 0.221101 0.190821 0.191134 0.203682 0.184985 0.202943 0.178404 0.243208 0.332303 0.224072 0.273923 0.235668 0.182423 0.220632 0.226911 0.185006 0.220526 0.243660 0.234534 0.218100 0.241830 0.218742 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 O O N C C C C C C C C C C C C C C C C C -0.145917 -0.269209 -0.072632 0.291661 -0.028109 -0.038699 -0.111989 0.003871 0.005870 -0.003817 -0.047185 0.570868 -0.222406 -0.149061 0.018480 0.008448 -0.119637 -0.140812 0.309515 0.140762 0.00000 5.13794332e-01 5.06136950e-01 -4.53123837e-01 2.42876351e+02 1.41700393e+01 1.81666367e+02 4.23214407e-01 8.15137866e+00 1.65723663e+02 -9.4772 -5.2372 -0.0007 -0.0004 0.0003 5.0192 25.0319 32.1035 47.2090 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4606 31.8800 47.1987 53.9349 61.7792 77.1239 102.0392 138.1129 160.2505 172.1817 199.3920 207.4648 221.2891 227.4244 238.5746 242.3799 257.0749 276.8580 289.8451 308.5848 325.5539 345.4912 388.1127 391.6771 407.8960 416.4587 428.1140 448.3639 475.3757 482.4247 500.9946 535.1029 566.7357 628.8091 648.0070 712.8409 726.5186 760.8124 772.0996 796.5276 816.4594 820.7377 829.0125 838.3713 851.5410 902.5384 916.8708 924.2172 945.3570 952.6193 967.9046 973.8814 991.8770 1006.1950 1018.1856 1034.7741 1047.2370 1054.6347 1060.2633 1079.2934 1088.9195 1093.2029 1107.7704 1112.0820 1116.6553 1130.0957 1143.8264 1155.7538 1161.2251 1168.7743 1179.7020 1203.1848 1225.6997 1233.9651 1251.7118 1263.1292 1267.7184 1272.9591 1294.3492 1305.1375 1312.2248 1324.4860 1333.6165 1340.0970 1343.2827 1344.5882 1358.9146 1367.9421 1384.9829 1416.8816 1419.5516 1435.4983 1439.1420 1450.1479 1457.0752 1458.2667 1461.1040 1464.4167 1465.3924 1467.0070 1473.5427 1473.8038 1474.7700 1476.4708 1483.7372 1500.2578 1583.4891 1621.0439 2815.5330 2834.3319 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