Gaussian 09 GINC-KIMIK2024 CBGUSER 000068811 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 280.19349999999986 0 1 AuxInfo=1/0/N:16,17,18,21,19,20,8,10,12,11,15,22,9,13,7,14,6,5,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,12.3,13.3,15.3,16.3,20.1/rA:48OOO1NNCC3CC3CCCCC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s4s8;s4s9;s5;s2s12;s1s7;s1s13;s6;s6;s6;s9;s14;s19s20;s3s4;s8;s8;s10;s10;s11;s11;s12;s12;s5;s13;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31053.inp" -scrdir="/scratch/" chk=000068811.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000068811 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 16 16 16 14 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 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 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 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 22 14 15 13 48 22 10 11 22 6 12 31 16 17 18 8 9 14 10 23 24 11 19 25 26 27 28 13 29 30 15 32 20 33 34 35 36 37 38 39 40 41 42 43 21 44 21 45 46 47 1.3638 1.4255 1.4305 0.9725 1.226 1.4573 1.4606 1.3848 1.4566 1.4567 1.0197 1.5332 1.5322 1.5324 1.5083 1.4078 1.4016 1.5246 1.0972 1.0948 1.5085 1.4022 1.097 1.0951 1.0959 1.0966 1.5306 1.0952 1.0938 1.5271 1.0966 1.3946 1.0966 1.0969 1.0966 1.0973 1.0949 1.0948 1.0965 1.0975 1.0964 1.096 1.0965 1.3947 1.0872 1.3925 1.0859 1.0862 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 13 10 10 11 6 6 12 5 5 5 16 16 17 8 8 9 7 7 7 10 10 23 7 7 11 4 4 4 8 8 25 4 4 4 9 9 27 5 5 5 13 13 29 2 2 2 12 12 15 1 1 7 1 1 1 13 13 33 6 6 6 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 9 9 21 14 14 21 19 19 20 3 3 4 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 48 11 22 22 12 31 31 16 17 18 17 18 18 9 14 14 10 23 24 23 24 24 11 19 19 8 25 26 25 26 26 9 27 28 27 28 28 13 29 30 29 30 30 12 15 32 15 32 32 7 20 20 13 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 44 44 21 45 45 20 46 46 4 47 47 116.9717 107.5642 116.9634 121.5876 121.1697 110.9442 110.3309 109.578 109.3768 108.5734 108.5861 110.1019 110.0957 110.07 120.6249 119.7125 119.603 111.7548 107.9541 110.9959 109.6652 108.4717 107.9225 121.4587 119.3782 119.1493 110.1098 107.2797 110.6043 110.9083 110.2639 107.6068 113.6511 108.9564 106.6678 110.1099 109.0994 108.1703 112.0784 112.1181 113.0429 105.991 106.7274 106.4005 108.1931 108.5676 107.5413 113.3321 110.1074 108.9265 121.0367 118.5327 120.4298 108.8457 107.7968 112.8937 109.2064 108.7033 109.3396 111.775 110.0831 113.5947 106.7366 108.4972 105.7629 113.8761 111.679 110.0252 108.7019 105.5693 106.5663 111.3288 111.1954 111.4225 107.497 107.7219 107.4772 120.5212 120.2332 119.2452 120.0293 122.7358 117.1916 120.0227 119.919 120.0549 127.2952 120.6978 112.0067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 14 48 48 48 11 11 11 22 22 22 10 10 10 22 22 22 10 10 11 11 12 12 12 31 31 31 6 6 6 31 31 31 5 5 5 17 17 17 18 18 18 5 5 5 16 16 16 18 18 18 5 5 5 16 16 16 17 17 17 9 9 9 14 14 14 8 8 14 14 8 8 9 9 7 7 7 23 23 23 24 24 24 7 7 7 19 19 19 7 7 11 11 5 5 5 29 29 29 30 30 30 2 2 2 12 12 12 32 32 32 1 1 7 7 9 9 44 44 14 14 45 45 1 1 1 1 1 2 2 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 14 14 15 15 15 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 22 22 22 22 6 6 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 8 8 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 19 19 19 19 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21 21 7 20 13 33 34 12 15 32 8 25 26 8 25 26 9 27 28 9 27 28 3 47 3 47 16 17 18 16 17 18 13 29 30 13 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 10 23 24 10 23 24 11 19 11 19 1 20 1 20 4 25 26 4 25 26 4 25 26 4 27 28 4 27 28 21 44 21 44 2 15 32 2 15 32 2 15 32 1 33 34 1 33 34 1 33 34 21 45 21 45 20 46 20 46 19 46 19 46 -150.3096 30.0002 149.2942 -92.3699 28.5012 -60.1438 176.4762 58.764 -58.4839 62.3069 179.3963 127.5207 -111.6886 5.4009 36.0944 159.2764 -84.1707 -149.8834 -26.7014 89.8515 173.7408 -6.0636 -0.0034 -179.8079 60.26 -59.9071 -179.5727 -61.3712 178.4617 58.7961 179.5667 -61.3714 58.899 -58.362 60.6999 -179.0297 49.808 168.2471 -73.3725 169.0346 -72.5263 45.8541 -69.4304 49.0088 167.3892 74.5963 -48.9977 -167.1266 -45.1192 -168.7131 73.158 -166.6695 69.7366 -48.3923 59.4987 179.3396 -60.7814 179.2182 -60.9409 58.9381 -59.2278 60.6131 -179.5079 -24.1831 96.493 -145.4177 158.6346 -80.6893 37.4 2.6517 -178.7097 179.837 -1.5244 -1.1914 178.4929 -178.4027 1.2816 49.9279 -68.6593 172.2489 -69.7458 171.667 52.5752 172.614 54.0268 -65.0651 -7.1155 -129.6641 111.7668 174.2428 51.6942 -66.8748 0.9019 -179.3355 179.5722 -0.6652 -178.3525 -57.9025 64.3789 59.0383 179.4883 -58.2303 -54.0918 66.3583 -171.3603 58.8551 -58.5896 -177.8102 -61.3824 -178.8271 61.9523 175.682 58.2372 -60.9834 179.2979 1.7609 -0.3942 -177.9312 -0.0155 179.3106 -179.7805 -0.4544 -0.2441 -179.5692 177.4267 -1.8984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 288 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 14942 LenP2D= 46457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.34D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00316 0.00335 0.00362 0.00470 0.00564 0.00694 0.00884 0.00981 0.01000 0.01072 0.01219 0.01330 0.01533 0.01634 0.01893 0.02099 0.02103 0.02125 0.02161 0.02167 0.02176 0.02251 0.02511 0.03414 0.04350 0.04392 0.04627 0.04734 0.04919 0.05055 0.05268 0.05435 0.05487 0.05507 0.05540 0.05560 0.05571 0.05635 0.05661 0.05882 0.06013 0.06122 0.06441 0.06789 0.07525 0.08041 0.08725 0.08986 0.09181 0.09246 0.10103 0.10504 0.11199 0.12085 0.12491 0.12686 0.13442 0.14934 0.15424 0.15499 0.15823 0.15949 0.15999 0.15999 0.16000 0.16000 0.16000 0.16004 0.16013 0.16020 0.16049 0.16120 0.16255 0.16973 0.19297 0.20145 0.20500 0.21738 0.22093 0.22242 0.22878 0.23467 0.24166 0.24339 0.24923 0.25022 0.27014 0.28833 0.28966 0.29115 0.29310 0.29778 0.30435 0.30654 0.31156 0.31202 0.33401 0.33608 0.33962 0.33982 0.33993 0.34027 0.34046 0.34063 0.34070 0.34075 0.34079 0.34097 0.34121 0.34155 0.34185 0.34212 0.34244 0.34277 0.34321 0.34388 0.34484 0.35140 0.35254 0.35317 0.35436 0.36116 0.37427 0.39136 0.40404 0.41248 0.41735 0.43132 0.44319 0.44680 0.46238 0.46509 0.46707 0.48217 0.52604 0.53288 0.89410 RFO step: Lambda=-7.40778145D-07. 1 2 3 0.00218621 0.00000309 0.00000000 0.00000251 0.00000039 0.00000039 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 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 2.65219 2.77888 2.77910 1.87312 2.39016 2.78310 2.78354 2.61048 2.83452 2.78521 1.94683 2.94524 2.92782 2.92601 2.87548 2.67449 2.69637 2.91268 2.09339 2.08828 2.88344 2.68203 2.09644 2.08830 2.08949 2.10022 2.92470 2.11766 2.08146 2.88384 2.10919 2.67208 2.09284 2.09241 2.09183 2.09004 2.08977 2.08862 2.08573 2.08841 2.08670 2.08716 2.09408 2.65810 2.07183 2.67246 2.06542 2.07022 2.10743 2.05255 1.90141 2.04279 2.13959 2.10054 2.07842 1.92311 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1.64839 -3.12771 0.01251 -0.00958 3.13064 0.99930 -1.13793 3.08956 -1.28175 2.86421 0.80851 2.76978 -1.39427 0.70228 -1.24310 0.87604 2.97259 1.06023 -3.12898 -1.03908 -3.08852 -0.99455 1.09536 -0.99412 1.09986 -3.09342 1.20320 -0.89907 -2.99511 -0.95963 -3.06190 1.12525 -3.05833 1.12258 -0.97346 1.04312 -3.13897 -1.05155 -3.11870 -1.01760 1.06981 -1.01712 1.08398 -3.11180 -0.38079 1.74349 -2.50834 2.76286 -1.39605 0.63531 -0.00613 3.13220 3.13342 -0.01143 0.00451 -3.13489 -3.13508 0.00870 0.85910 -1.24359 2.96327 -1.26356 2.91694 0.84062 2.98187 0.87918 -1.19714 -0.08966 -2.18450 2.05223 3.05513 0.96028 -1.08617 0.00784 3.13900 -3.13690 -0.00574 3.01701 -1.15428 0.90610 0.83962 2.95152 -1.27129 -1.17855 0.93335 2.99372 1.24326 -0.85098 -2.95710 -0.91125 -3.00549 1.17158 -2.99300 1.19595 -0.91017 -3.14143 0.00460 -0.00223 -3.13938 -0.00120 3.13376 -3.13230 0.00265 -0.00159 -3.13658 3.13563 0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000033 0.008129 0.002186 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.873795e-06 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 22 14 15 13 48 22 10 11 22 6 12 31 16 17 18 8 9 14 10 23 24 11 19 25 26 27 28 13 29 30 15 32 20 33 34 35 36 37 38 39 40 41 42 43 21 44 21 45 46 47 1.4035 1.4705 1.4706 0.9912 1.2648 1.4728 1.473 1.3814 1.5 1.4739 1.0302 1.5586 1.5493 1.5484 1.5216 1.4153 1.4269 1.5413 1.1078 1.1051 1.5258 1.4193 1.1094 1.1051 1.1057 1.1114 1.5477 1.1206 1.1015 1.5261 1.1161 1.414 1.1075 1.1073 1.1069 1.106 1.1059 1.1052 1.1037 1.1051 1.1042 1.1045 1.1081 1.4066 1.0964 1.4142 1.093 1.0955 1.1152 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 14 13 10 10 11 6 6 12 5 5 5 16 16 17 8 8 9 7 7 7 10 10 23 7 7 11 4 4 4 8 8 25 4 4 4 9 9 27 5 5 5 13 13 29 2 2 2 12 12 15 1 1 7 1 1 1 13 13 33 6 6 6 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 9 9 21 14 14 21 19 19 20 3 3 4 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 48 11 22 22 12 31 31 16 17 18 17 18 18 9 14 14 10 23 24 23 24 24 11 19 19 8 25 26 25 26 26 9 27 28 27 28 28 13 29 30 29 30 30 12 15 32 15 32 32 7 20 20 13 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 44 44 21 45 45 20 46 46 4 47 47 117.6025 108.9426 117.0431 122.5893 120.3523 119.0847 110.1862 111.5652 112.3633 109.5757 106.1261 109.858 109.6102 109.2075 121.378 119.8646 118.7573 111.0174 109.7631 109.6504 109.9038 110.1138 106.2803 121.667 120.2397 118.0931 110.4572 109.3213 108.6253 109.5475 111.0166 107.8155 113.0668 106.8168 109.759 110.989 109.5265 106.4458 110.0901 113.7331 109.6981 108.0456 107.823 107.2484 111.5376 107.1486 109.673 113.3187 108.5443 106.4642 114.8974 123.9518 121.1506 108.8589 109.8303 109.6525 109.3748 108.5697 110.5213 110.8422 111.0095 111.0627 107.9621 108.1755 107.6531 111.9438 110.1878 109.9753 108.1936 107.5186 108.9308 110.3369 110.7224 111.0608 108.6982 108.2354 107.6924 120.2127 119.63 120.1549 119.0981 121.1989 119.7027 120.5383 120.0574 119.4034 125.116 122.8342 112.0498 -DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 15 15 14 14 14 48 48 48 11 11 11 22 22 22 10 10 10 22 22 22 10 10 11 11 12 12 12 31 31 31 6 6 6 31 31 31 5 5 5 17 17 17 18 18 18 5 5 5 16 16 16 18 18 18 5 5 5 16 16 16 17 17 17 9 9 9 14 14 14 8 8 14 14 8 8 9 9 7 7 7 23 23 23 24 24 24 7 7 7 19 19 19 7 7 11 11 5 5 5 29 29 29 30 30 30 2 2 2 12 12 12 32 32 32 1 1 7 7 9 9 44 44 14 14 45 1 1 1 1 1 2 2 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 14 14 15 15 15 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 22 22 22 22 6 6 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 8 8 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 19 19 19 19 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21 7 20 13 33 34 12 15 32 8 25 26 8 25 26 9 27 28 9 27 28 3 47 3 47 16 17 18 16 17 18 13 29 30 13 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 10 23 24 10 23 24 11 19 11 19 1 20 1 20 4 25 26 4 25 26 4 25 26 4 27 28 4 27 28 21 44 21 44 2 15 32 2 15 32 2 15 32 1 33 34 1 33 34 1 33 34 21 45 21 45 20 46 20 46 19 46 19 -179.5507 0.2796 178.676 -61.5987 60.0349 -46.942 -171.493 73.3367 -59.1424 61.4691 178.8754 119.4375 -119.951 -2.5447 35.609 157.9812 -87.0057 -143.0045 -20.6323 94.3808 -179.1038 0.7888 -0.5695 179.3231 57.2512 -65.171 177.0353 -73.4888 164.089 46.2953 158.5587 -80.0339 40.0618 -71.3186 50.0888 170.1845 60.6679 -179.3525 -59.6159 -177.0697 -57.0901 62.6465 -57.0694 62.9102 -177.3532 68.9213 -51.5286 -171.6236 -54.9812 -175.4312 64.4739 -175.2261 64.3239 -55.771 59.7882 -179.8297 -60.2345 -178.6471 -58.2649 61.3303 -58.2502 62.1319 -178.2729 -21.8734 99.8337 -143.7687 158.2567 -80.0362 36.3614 -0.4123 179.4305 179.459 -0.6982 0.267 -179.5686 -179.6063 0.5581 49.2951 -71.1811 169.8581 -72.3297 167.1941 48.2333 170.9197 50.4435 -68.5173 -4.9734 -124.985 117.7707 175.1805 55.1689 -62.0754 0.4517 179.886 -179.6999 -0.2656 172.9113 -66.071 51.9715 48.1691 169.1868 -72.7707 -67.446 53.5716 171.6142 71.0879 -48.92 -169.5937 -52.3735 -172.3813 66.945 -171.6172 68.375 -52.2987 -179.9815 0.2454 -0.1614 -179.9344 -0.0447 179.603 -179.476 0.1717 -0.0992 -179.7491 179.6773 -DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19349999999986 AuxInfo=1/0/N:16,17,18,21,19,20,8,10,12,11,15,22,9,13,7,14,6,5,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,12.3,13.3,15.3,16.3,20.1/rA:48OOO1NNCC3CC3CCCCC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s4s8;s4s9;s5;s2s12;s1s7;s1s13;s6;s6;s6;s9;s14;s19s20;s3s4;s8;s8;s10;s10;s11;s11;s12;s12;s5;s13;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.781191 0.000000 7.223328 9.475876 0.000000 5.066470 7.327752 2.340557 0.000000 3.527043 3.702826 9.125423 6.787773 0.000000 4.588891 4.798882 9.090506 6.808422 1.456601 0.000000 2.407406 5.035659 4.973820 2.836811 4.723570 5.273801 0.000000 2.855958 4.889342 4.654083 2.444597 4.832512 5.131899 1.508278 0.000000 3.683021 6.398415 4.279647 2.485270 5.752613 6.192135 1.407804 2.533804 0.000000 4.305932 6.259015 3.641090 1.457343 5.646996 5.584417 2.510742 1.524588 2.851287 0.000000 4.951496 7.529895 2.896652 1.460581 6.756472 6.928753 2.544412 2.964023 1.508483 2.487453 0.000000 2.950675 2.399272 8.997487 6.680459 1.456650 2.400083 4.583684 4.428145 5.839033 5.453486 6.848261 0.000000 2.402137 1.430545 9.357349 7.095503 2.478037 3.773225 4.618754 4.743903 5.891124 6.041297 7.106841 1.530610 0.000000 1.363826 4.143145 6.326977 4.236591 4.122367 5.023074 1.401593 2.516934 2.428130 3.789394 3.822861 3.941727 3.608977 0.000000 1.425494 2.401997 8.562377 6.364730 2.995811 4.341830 3.629933 4.186086 4.767648 5.558422 6.127368 2.554630 1.527062 2.378144 0.000000 5.597751 5.053798 10.241305 7.989764 2.440131 1.533187 6.555488 6.205871 7.580327 6.659030 8.274048 2.858418 4.264700 6.267613 5.241191 0.000000 4.366874 5.006989 7.766857 5.542032 2.427188 1.532242 4.494848 4.054272 5.381002 4.251904 5.871083 2.838440 4.237472 4.634764 4.607422 2.512615 0.000000 5.543248 6.101147 9.543863 7.340107 2.427529 1.532424 5.914848 6.019676 6.560657 6.287580 7.249399 3.740605 4.904247 5.697693 5.207407 2.512670 2.511501 0.000000 4.151684 6.928823 5.235268 3.776762 6.173813 6.767471 2.425871 3.814589 1.402193 4.237344 2.510424 6.426329 6.278419 2.788241 4.951766 8.225362 6.211085 6.932222 0.000000 2.371039 4.937297 6.998497 5.095698 4.707653 5.728240 2.426779 3.803305 2.803571 4.913698 4.311732 4.782841 4.229955 1.394571 2.753675 7.044413 5.583692 6.132983 2.414082 0.000000 3.647082 6.307127 6.533187 4.911976 5.717821 6.562187 2.801328 4.309191 2.428549 5.092972 3.800066 5.977406 5.573858 2.414021 4.123180 7.985562 6.300590 6.735895 1.394734 1.392489 0.000000 6.293541 8.418383 1.226010 1.384799 8.072942 8.010001 4.141614 3.581269 3.726643 2.481071 2.478844 7.887373 8.319809 5.522792 7.640630 9.104325 6.654574 8.563757 4.909409 6.371803 6.116301 0.000000 3.104330 4.908799 4.638499 2.774294 5.592088 5.997884 2.121058 1.097162 3.068420 2.157302 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4.871741 6.087095 5.118928 2.538980 2.525147 0.000000 4.217425 6.949024 5.161143 3.803427 7.122117 7.479407 2.457750 3.862223 1.419268 4.265414 2.526284 6.961006 6.529231 2.816661 5.123221 8.738051 6.407732 8.064585 0.000000 2.487137 4.977251 6.932421 5.153409 5.231039 5.951111 2.474401 3.860355 2.839386 4.969025 4.364434 5.083441 4.383875 1.414002 2.877493 7.287684 5.300810 6.525152 2.449493 0.000000 3.753149 6.329652 6.452360 4.950236 6.494530 7.051258 2.839874 4.361352 2.449903 5.131684 3.828755 6.419538 5.791810 2.438092 4.290956 8.413792 6.218333 7.522856 1.406604 1.414204 0.000000 6.186515 8.268607 1.264818 1.381408 8.923995 8.879453 4.101077 3.561619 3.705622 2.503775 2.476774 8.290234 8.397890 5.502015 7.634806 9.467386 7.530658 9.973752 4.898557 6.370406 6.105597 0.000000 3.020885 4.692788 4.591352 2.834939 5.866352 6.200598 2.163904 1.107773 3.148087 2.182980 3.514008 4.958338 4.934099 2.994417 4.414298 6.789939 5.229000 7.490482 4.398203 4.292035 4.850611 3.586723 0.000000 2.448544 4.466739 5.635972 3.426829 4.470637 4.560667 2.160439 1.105073 3.389618 2.183651 3.970048 3.832452 4.235365 2.705495 3.820747 5.202303 3.480379 5.827800 4.564818 4.085908 4.835602 4.500305 1.770510 0.000000 4.497148 6.901168 4.323249 2.116821 6.319424 5.972044 2.862776 2.179603 3.099043 1.109390 2.793362 6.046576 6.548883 4.049154 5.888423 6.626327 4.504312 6.944351 4.364881 5.088537 5.205644 3.216166 3.089349 2.458395 0.000000 4.890716 6.743868 3.837659 2.104709 6.923005 6.711879 3.483333 2.195134 3.923949 1.105083 3.433959 6.292186 6.760606 4.706735 6.333519 7.081437 5.413339 7.930585 5.337188 5.938822 6.188427 2.572854 2.464924 2.593928 1.789450 0.000000 5.655714 8.143471 2.416534 2.081992 8.724193 8.876752 3.323308 3.817419 2.181616 3.388060 1.105710 8.283664 8.072933 4.516080 6.933186 9.830397 7.578772 9.733098 2.804681 4.855189 4.145448 2.526745 4.076263 4.860381 3.822304 4.166292 0.000000 5.600236 8.353811 3.319979 2.124087 8.140642 8.037032 3.270358 3.733979 2.167264 3.002204 1.111391 7.957899 8.004541 4.475791 6.883374 9.019671 6.620233 8.739587 2.831803 4.841032 4.159496 3.031747 4.419907 4.543077 2.883310 3.910245 1.775836 0.000000 3.850161 2.643899 10.055081 7.943766 2.181185 3.057616 5.918842 5.491541 7.308963 6.694766 8.324035 1.120619 2.173851 5.217147 3.503873 3.045555 3.824423 4.336650 7.989980 6.134256 7.480787 8.935374 5.553977 4.538122 6.787877 6.821406 9.145931 8.874479 0.000000 2.464184 2.783825 8.390315 6.213468 2.116575 2.709197 4.232492 3.781852 5.611739 4.967621 6.573498 1.101461 2.156871 3.716140 2.740965 3.207958 2.700054 4.152308 6.389607 4.811901 6.054141 7.269827 4.016039 2.800322 5.033450 5.203292 7.436276 7.095297 1.789131 0.000000 4.323521 4.090956 10.994745 8.723832 1.030216 2.092295 6.366437 6.401426 7.573868 7.544292 8.765384 2.085627 2.796919 5.403309 3.559441 2.866214 3.379259 2.526575 7.921787 5.882573 7.172062 9.927859 6.800873 5.473165 7.345029 7.940862 9.659057 9.097675 2.452648 2.982723 0.000000 3.376568 2.124550 10.401693 8.358816 2.652162 4.147168 5.754353 5.966444 6.995113 7.408470 8.321803 2.177120 1.116135 4.564740 2.130753 4.901244 4.865981 4.892918 7.244437 4.939283 6.347291 9.464567 6.027111 5.302495 7.552907 7.852843 9.003943 8.909689 2.578505 3.071068 2.548641 0.000000 2.119881 2.559708 8.665083 6.837551 4.081077 5.356144 4.086822 4.759275 5.111645 6.257530 6.534186 3.512217 2.162579 2.762636 1.107483 6.431171 5.379584 6.135161 5.156230 2.849331 4.200053 7.924670 4.762392 4.542555 6.560327 6.911600 7.031990 7.217174 4.309613 3.721605 4.442079 2.509220 0.000000 2.117465 3.365200 8.959197 6.859983 2.776041 3.911021 4.072060 4.747242 5.096156 6.087288 6.521898 2.856564 2.152003 2.748578 1.107258 5.217645 3.989775 4.458633 5.136089 2.829063 4.178083 8.111610 5.129469 4.278683 6.079249 6.802689 7.235224 6.966946 3.883600 3.153119 3.190610 2.385652 1.819969 0.000000 6.038254 5.735797 11.687449 9.416008 2.820373 2.209546 7.685479 7.234003 8.918769 8.022133 9.796061 3.440664 4.831335 7.135886 5.779687 1.106948 3.514067 2.769152 9.570561 7.935545 9.128439 10.488822 7.659440 6.142293 7.695293 8.113140 10.795046 10.031564 3.155750 3.842103 2.739840 4.899163 6.776236 5.596233 0.000000 6.147078 6.536422 10.852030 8.595112 3.497715 2.210964 7.284910 6.701580 8.395631 7.173545 9.058205 4.122150 5.632832 7.030889 6.277654 1.106003 2.777014 2.818908 9.161529 7.930462 8.950826 9.634652 7.280790 5.624225 6.680651 7.206590 10.115232 9.156005 4.104855 4.061549 3.848812 5.969690 7.363461 6.067461 1.789886 0.000000 5.104028 5.002196 10.158170 7.957419 2.815179 2.211529 6.514143 5.808229 7.786620 6.523227 8.514815 2.809858 4.350197 6.205475 5.231988 1.105858 2.822803 3.511188 8.637864 7.244754 8.397597 8.932594 6.164549 4.704604 6.298388 6.487324 9.496103 8.825100 2.550445 2.720284 3.284244 4.814457 6.256982 5.307492 1.792188 1.785489 0.000000 3.513166 4.908017 7.955315 5.651982 2.842890 2.214013 4.245335 3.677527 5.375609 4.276616 6.059588 2.911687 4.103120 4.189354 4.188461 2.772015 1.105249 3.505162 6.252309 5.269828 6.204363 6.775859 4.369399 2.632288 3.894176 4.519773 7.091536 6.277526 3.531409 2.159808 3.821758 4.886475 5.255676 4.180960 3.813370 3.064920 2.599411 0.000000 3.378906 5.318354 8.287167 5.942331 2.677186 2.190641 4.072531 4.153881 4.987472 4.816972 5.912972 3.352735 4.166625 3.713168 3.797318 3.507027 1.103723 2.801839 5.498927 4.381666 5.234514 7.241042 5.026198 3.359507 4.269335 5.406156 6.945854 5.973705 4.281276 2.980116 3.560499 4.737133 4.839212 3.349628 4.366803 3.814251 3.809710 1.789287 0.000000 4.876387 6.421258 8.921939 6.616323 3.447135 2.188978 5.374272 5.043673 6.245714 5.334110 6.861122 4.156807 5.377063 5.307659 5.361705 2.819360 1.105141 2.728303 6.941383 6.114465 6.880731 7.787813 5.906579 4.137380 4.623230 5.649232 7.951988 6.799909 4.756920 3.720427 4.220646 5.933463 6.449395 5.009353 3.813866 2.600886 3.232884 1.782769 1.797495 0.000000 5.130053 6.276549 10.806682 8.474566 2.676479 2.192081 6.365063 6.632213 7.220205 7.389613 8.294233 4.099198 4.854185 5.622909 4.794830 3.506431 2.753370 1.104232 7.398447 5.854534 6.772400 9.795412 7.410443 5.804998 6.814820 7.962036 9.285893 8.279896 4.811096 4.402737 2.809707 4.843175 5.745583 3.961166 3.796439 3.822579 4.368743 3.798298 2.574673 3.038822 0.000000 6.194302 7.157346 11.300542 8.964432 3.416181 2.197173 7.269287 7.206124 8.160371 7.734117 9.016051 4.715877 5.866666 6.781755 6.079004 2.773065 2.791397 1.104475 8.559295 7.259907 8.145389 10.201734 7.998292 6.264818 7.059713 8.112847 10.077412 8.934538 5.153110 4.876983 3.574430 5.960639 7.121378 5.431999 3.085183 2.599030 3.806317 3.788673 3.201205 2.535076 1.794759 0.000000 6.012160 6.369213 12.025862 9.680028 2.692762 2.204230 7.593948 7.629932 8.620948 8.458171 9.681539 4.086387 5.042323 6.814079 5.494271 2.804889 3.502587 1.108140 8.919854 7.190817 8.265753 10.935861 8.266556 6.665779 7.965372 8.861386 10.680007 9.760107 4.398524 4.641429 2.338451 4.838841 6.440039 4.838587 2.577100 3.203328 3.809777 4.378506 3.807221 3.766006 1.792516 1.786547 0.000000 5.313447 8.027314 5.101118 4.152927 8.158803 8.451085 3.447363 4.739985 2.180584 4.883759 2.708519 8.044466 7.618826 3.913006 6.197232 9.719514 7.324772 8.960996 1.096367 3.442704 2.174839 5.080330 5.257984 5.512643 4.938363 5.935270 2.693667 2.763488 9.077309 7.459627 8.952851 8.312604 6.184435 6.165870 10.572519 10.085626 9.643425 7.197333 6.401697 7.766996 8.252636 9.394547 9.840385 0.000000 2.773509 4.776767 8.000773 6.220853 5.019025 5.922022 3.469498 4.740870 3.932296 5.949842 5.457102 4.967955 4.073000 2.189778 2.564331 7.302632 5.541145 6.363910 3.435227 1.092974 2.174014 7.432426 5.104845 4.804854 6.044418 6.877831 5.923280 5.911166 6.000799 4.937055 5.503513 4.399339 2.350745 2.334026 7.817114 8.030044 7.338305 5.637046 4.628296 6.419624 5.641735 7.199455 6.890053 4.338945 0.000000 4.651508 7.056189 7.262399 5.926995 7.164103 7.766174 3.935382 5.456847 3.443163 6.192579 4.698823 7.196970 6.469636 3.429829 4.944010 9.194358 7.026291 8.076178 2.173085 2.172870 1.095511 7.033886 5.924859 5.909140 6.221802 7.259621 4.884507 4.915780 8.267715 6.942638 7.744336 6.882652 4.723352 4.702321 9.850101 9.741231 9.256591 7.121745 5.991933 7.668393 7.229796 8.712252 8.762130 2.506058 2.493623 0.000000 6.442601 8.263883 2.091185 2.075731 8.956298 8.846845 4.613200 3.717009 4.507821 2.601629 3.433007 8.241248 8.478677 5.980447 7.901846 9.255267 7.532343 10.034500 5.803439 7.011249 6.923705 1.115206 3.616043 4.497609 3.360718 2.181627 3.612670 3.958730 8.768580 7.179571 9.964879 9.577483 8.260982 8.443631 10.275573 9.383543 8.631024 6.675315 7.404466 7.754937 9.978542 10.225673 10.976341 6.092735 8.037912 7.907300 0.000000 3.745944 0.991210 9.794017 7.974401 3.933882 5.119189 5.875589 5.569100 7.239499 6.983163 8.309100 2.584728 2.022789 5.088331 3.276849 5.320513 5.585523 6.341990 7.848857 5.921748 7.277302 8.816374 5.234267 4.943718 7.401266 7.121626 8.908435 9.083734 2.294206 2.962502 4.140802 2.473730 3.516696 4.130603 5.427055 6.355156 4.716118 5.112723 5.745216 6.622058 6.567429 7.255615 6.400657 8.931706 5.728530 8.023564 8.699336 0.000000 0.3996855 0.1362608 0.1252694 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= 265 266 266 266 266 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 14658 LenP2D= 45310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.99D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 264 264 264 264 265 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -996.761475262238 -996.767398621377 -0.005923359140 -997.084764870575 -0.317366249198 -996.800272116721 0.284492753854 -997.206518785435 -0.406246668714 -997.238565819778 -0.032047034344 -997.240096972761 -0.001531152983 -997.240201621406 -0.000104648645 -997.240209410506 -0.000007789100 -997.240213147148 -0.000003736642 -997.239828761748 0.000384385400 -997.239830099911 -0.000001338162 -997.239829978334 0.000000121577 -997.239830153745 -0.000000175412 -997.239830160260 -0.000000006515 -997.239830160770 -0.000000000510 -997.239830160966 -0.000000000196 -997.239830161030 -0.000000000064 -997.239830161 18 9.937405635401e+02 -6.114129298707e+03 2.228784618448e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.22358246e+00 -3.26098523e-01 5.42936561e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 7 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 -0.000859932 -0.027370926 -0.022436691 -0.013621889 0.013843508 -0.019324730 -0.049272063 0.013260301 0.018736058 -0.012712574 -0.001423735 -0.011062850 -0.013985485 0.014471537 -0.004686570 -0.001212172 -0.011627613 0.004880492 -0.002640851 -0.009530541 -0.010211896 0.001824098 -0.002055933 0.000663371 0.003962892 0.000169173 -0.002827004 -0.000814606 0.002162290 0.001448995 0.000529132 -0.003696429 0.000510432 -0.000697643 0.019784560 -0.003345738 -0.007222707 -0.003920406 0.010358251 -0.004603849 0.012381223 0.015755142 0.021820414 0.010785045 -0.007380432 0.007471806 -0.019783800 0.001829981 -0.007615018 -0.012881823 0.004459753 -0.001955073 -0.001530948 0.003384961 -0.008237031 -0.000273344 0.007170531 -0.001620887 0.014108933 0.012047250 -0.004257903 0.002714027 0.005926603 0.042200365 -0.007423212 -0.011952010 -0.000353206 -0.000118123 -0.007739323 0.006834765 0.002317902 -0.002484555 0.008635412 -0.004005539 0.005088681 -0.003508859 -0.003981752 -0.004210149 -0.005992210 -0.000604965 -0.000393971 -0.002791252 -0.001097281 0.011864647 0.011118475 -0.005373605 -0.009566226 -0.005507015 -0.000495418 0.003045832 0.007967085 0.005142154 0.006622473 0.008239013 0.005493104 0.012369667 0.004097024 0.008457588 -0.000816088 -0.001127700 -0.003531182 0.005474123 0.005253430 0.004342270 0.001986271 0.001623178 -0.006366887 0.001670517 -0.001204027 0.001708736 -0.005583155 0.001128919 0.001392134 -0.005599337 -0.002356959 0.005528986 0.001934253 0.000826965 -0.005784071 0.002796568 -0.004405238 0.003706488 0.000618839 0.000848062 -0.005854183 0.000431070 0.006237165 0.003289439 0.002182353 -0.005798986 -0.000819456 0.003394173 0.005785826 0.001761986 -0.002683237 -0.000265302 0.004693374 0.004088287 0.006948505 -0.005558531 -0.006996310 0.011287907 -0.006405053 -0.011439303 0.049272063 0.009555508 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -997.269023374884 -997.269478630974 -0.000455256091 -997.269475083889 0.000003547085 -997.269480954471 -0.000005870581 -997.269498365488 -0.000017411018 -997.269497384911 0.000000980577 -997.269499048062 -0.000001663151 -997.269499387512 -0.000000339450 -997.269499440256 -0.000000052744 -997.269499442819 -0.000000002563 -997.269499443007 -0.000000000187 -997.269499443040 -0.000000000034 -997.269499443045 -0.000000000005 -997.269499443 13 9.923163040036e+02 -6.016615639802e+03 2.181014675789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.788903 -18.763923 -18.726029 -14.030647 -13.987119 -9.982826 -9.962038 -9.961238 -9.951748 -9.946545 -9.942496 -9.934837 -9.927744 -9.916612 -9.912554 -9.905409 -9.903867 -9.902109 -9.897206 -9.889070 -9.888225 -9.884273 -0.967601 -0.935763 -0.932285 -0.860889 -0.832180 -0.778725 -0.727731 -0.716849 -0.702911 -0.690644 -0.655949 -0.630040 -0.627360 -0.621627 -0.610538 -0.587651 -0.557082 -0.544635 -0.518976 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2.756417 2.939247 2.907040 2.827683 3.020084 3.016039 2.969088 2.978932 2.957836 2.905336 2.894273 2.903588 2.861787 2.769522 2.710447 2.738336 2.711631 2.619788 2.731713 2.693501 2.670784 2.766586 2.631177 2.678551 2.862577 2.684471 2.709955 2.653390 2.924014 2.797226 2.772672 2.929836 2.936239 2.866526 2.998840 2.835721 3.006330 2.979966 3.118381 3.009428 2.937532 3.217284 3.108388 3.774093 5.007410 4.831663 5.431069 57.409799 57.396698 57.413023 57.412711 57.407736 57.404168 57.407411 57.398624 57.397622 57.400276 57.381939 57.392220 57.381724 57.391538 57.393124 57.396743 57.387367 80.074633 80.071944 105.848728 105.846917 105.841293 9.923163040036D+02 PT5545.300S Sat Jun 3 21:03:05 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O N 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 -0.248990 -0.413689 -0.243379 -0.069111 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0.11514 0.17390 1.17430 0.81413 0.74549 0.53398 0.92406 0.86979 0.85069 0.10920 0.18957 0.16947 1.17440 0.81411 0.75238 0.53776 0.89657 0.86677 0.84329 -0.00122 0.16695 0.19165 1.17455 0.81432 0.79561 0.36238 0.84206 0.82394 0.84573 0.07338 0.17373 0.15622 0.50941 0.24530 0.50978 0.25860 0.51267 0.25838 0.51403 0.26366 0.50397 0.21902 0.51008 0.25039 0.51387 0.30201 0.51282 0.23477 0.50749 0.25278 0.51482 0.31091 0.51137 0.25964 0.50929 0.27598 0.51085 0.28419 0.50996 0.27588 0.51256 0.26339 0.51316 0.28714 0.50871 0.25325 0.51042 0.28287 0.50923 0.25623 0.51039 0.27868 0.51110 0.28864 0.51578 0.25072 0.51712 0.23032 0.51637 0.25922 0.51218 0.32755 0.48962 0.17700 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 O O O N 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 -0.287746 -0.443882 -0.277523 -0.077976 -0.339593 0.276653 0.071163 -0.472525 0.309848 -0.437863 -0.491255 -0.435756 -0.101479 0.265018 -0.249428 -0.698810 -0.685898 -0.724394 -0.389729 -0.380675 -0.242657 -0.061924 0.245294 0.231612 0.228945 0.222302 0.277011 0.239532 0.184123 0.252407 0.239735 0.174276 0.228990 0.214724 0.204962 0.214160 0.224045 0.199702 0.238038 0.206713 0.234537 0.210934 0.200255 0.233502 0.252560 0.224410 0.160278 0.333384 0.00000 3.15197979e+00 -5.98871398e-01 7.09783922e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.0115 -1.5222 1.8041 8.3520 -151.9087 -127.2271 -132.3603 -2.1515 -14.4226 7.3119 -14.7433 9.9382 4.8051 -2.1515 -14.4226 7.3119 347.9116 24.3779 -10.2037 -13.1595 52.7045 69.5588 5.1967 2.4634 23.1773 -5.3394 -10003.5544 -2288.6217 -1385.5738 -6.9824 -933.6943 262.5656 17.2823 -351.8632 -9.9341 -1796.6327 -1652.8045 -603.6999 -65.6176 -43.9420 66.9252 0 -997.2694994 4.78E-9 4.674E-5 -10.9612901,7.3888325,3.5724576,-1.5995694,-10.7228471,5.436253 C01 [X(C17H26N2O3)] 3.1519798 -0.5988714 0.7097839 @ 0.000052588 0.000125002 0.000011128 0.000043936 0.000133024 -0.000037225 -0.000024411 -0.000031932 0.000050843 -0.000026346 0.000088671 -0.000018068 -0.000020838 0.000106833 0.000031343 -0.000001112 -0.000142449 -0.000077618 0.000006531 -0.000045981 -0.000089269 -0.000015178 0.000010844 -0.000004311 0.000021525 0.000073898 0.000015967 -0.000008683 -0.000048845 0.000046901 -0.000004416 -0.000033508 -0.000044523 0.000008818 -0.000008527 -0.000060001 0.000107934 -0.000149361 0.000074676 0.000048871 -0.000060016 0.000049082 -0.000212054 -0.000107268 0.000055289 0.000003736 0.000021353 0.000011737 -0.000077591 -0.000032797 0.000022394 0.000036504 0.000025198 0.000048289 -0.000000764 -0.000010495 -0.000018646 -0.000026497 0.000006018 0.000033798 0.000038341 -0.000013248 -0.000002504 0.000097718 0.000057495 -0.000114234 0.000017250 0.000012328 0.000008861 -0.000001547 0.000006002 0.000008205 -0.000004330 -0.000011142 -0.000005994 -0.000001982 0.000015507 -0.000006185 -0.000006647 -0.000023918 0.000019185 0.000029619 -0.000021252 0.000003695 0.000003902 -0.000006416 -0.000002195 -0.000027573 0.000040016 0.000035822 0.000023950 0.000023165 -0.000004371 -0.000063351 0.000043157 0.000013155 -0.000049382 -0.000009123 0.000002326 0.000063586 0.000013479 -0.000011427 -0.000014724 0.000018337 0.000015041 -0.000017108 0.000027592 0.000011808 -0.000000545 0.000015921 0.000015480 0.000008504 0.000002624 0.000019396 0.000024017 -0.000007981 -0.000019632 0.000008803 0.000005513 -0.000007756 -0.000015219 -0.000004957 -0.000036233 0.000001513 -0.000013813 -0.000001449 -0.000006504 -0.000003788 -0.000009774 0.000007688 0.000006019 -0.000011439 0.000043061 0.000000754 -0.000064090 -0.000013169 0.000006302 -0.000011653 -0.000018957 -0.000014991 0.000041960 -0.000039469 -0.000083241 0.000012217 280.19349999999986 AuxInfo=1/0/N:16,17,18,21,19,20,8,10,12,11,15,22,9,13,7,14,6,5,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,12.3,13.3,15.3,16.3,20.1/rA:48OOO1NNCC3CC3CCCCC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s4s8;s4s9;s5;s2s12;s1s7;s1s13;s6;s6;s6;s9;s14;s19s20;s3s4;s8;s8;s10;s10;s11;s11;s12;s12;s5;s13;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000068811 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H26N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.19349999999986 0 1 AuxInfo=1/0/N:16,17,18,21,19,20,8,10,12,11,15,22,9,13,7,14,6,5,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,12.3,13.3,15.3,16.3,20.1/rA:48OOO1NNCC3CC3CCCCC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s4s8;s4s9;s5;s2s12;s1s7;s1s13;s6;s6;s6;s9;s14;s19s20;s3s4;s8;s8;s10;s10;s11;s11;s12;s12;s5;s13;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4878.inp" -scrdir="/scratch/" chk=000068811-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000068811 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 16 16 16 14 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 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 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 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 (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| 0.000373 0.000097 0.080503 0.024828 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.229592e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1846.0151790854 272 632 272 83 83 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 48 48 48 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 0 280.19349999999986 AuxInfo=1/0/N:16,17,18,21,19,20,8,10,12,11,15,22,9,13,7,14,6,5,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,12.3,13.3,15.3,16.3,20.1/rA:48OOO1NNCC3CC3CCCCC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s4s8;s4s9;s5;s2s12;s1s7;s1s13;s6;s6;s6;s9;s14;s19s20;s3s4;s8;s8;s10;s10;s11;s11;s12;s12;s5;s13;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.927947 0.000000 7.085634 9.194190 0.000000 5.031746 7.369025 2.349081 0.000000 3.531835 3.778008 10.004506 7.721824 0.000000 4.354607 5.038393 10.015247 7.682395 1.499961 0.000000 2.385753 5.100577 4.897251 2.852108 5.448777 5.787472 0.000000 2.775815 4.989204 4.627791 2.476176 5.416843 5.581887 1.521640 0.000000 3.688015 6.425179 4.214775 2.501821 6.673354 6.920357 1.415279 2.561450 0.000000 4.246283 6.474304 3.687869 1.472756 6.523545 6.386242 2.524557 1.541324 2.864804 0.000000 4.954135 7.572737 2.863102 1.472987 7.808224 7.864787 2.568781 3.008627 1.525850 2.512238 0.000000 2.893911 2.495845 9.377187 7.203486 1.473868 2.563487 4.996711 4.757940 6.354144 6.008394 7.445685 0.000000 2.437635 1.470636 9.360473 7.321372 2.476834 3.854349 4.814762 4.900286 6.122029 6.348506 7.377654 1.547684 0.000000 1.403482 4.215769 6.255476 4.277800 4.599129 5.228740 1.426856 2.552170 2.445814 3.829413 3.863444 4.213552 3.749293 0.000000 1.470521 2.411452 8.491755 6.477356 3.061291 4.272023 3.736097 4.244328 4.903136 5.706897 6.282539 2.567889 1.526063 2.458597 0.000000 5.387882 5.515281 10.672051 8.397850 2.541245 1.558556 6.811887 6.297410 8.014305 6.992155 8.812079 3.101722 4.604692 6.401408 5.371587 0.000000 3.871080 5.341502 8.661520 6.321044 2.491508 1.549335 4.707351 4.444475 5.731949 5.035039 6.525566 3.113515 4.278218 4.456319 4.283397 2.543628 0.000000 5.402957 6.210835 11.058576 8.709592 2.436702 1.548376 6.743296 6.769738 7.717027 7.499240 8.710711 3.834310 4.871741 6.087095 5.118928 2.538980 2.525147 0.000000 4.217425 6.949024 5.161142 3.803426 7.122117 7.479407 2.457750 3.862223 1.419268 4.265413 2.526284 6.961006 6.529231 2.816661 5.123221 8.738051 6.407733 8.064586 0.000000 2.487138 4.977251 6.932420 5.153409 5.231040 5.951112 2.474401 3.860355 2.839386 4.969026 4.364434 5.083442 4.383876 1.414001 2.877493 7.287685 5.300811 6.525153 2.449493 0.000000 3.753149 6.329651 6.452360 4.950235 6.494530 7.051258 2.839874 4.361352 2.449904 5.131685 3.828756 6.419538 5.791810 2.438091 4.290956 8.413792 6.218333 7.522856 1.406605 1.414203 0.000000 6.186516 8.268607 1.264817 1.381409 8.923996 8.879453 4.101077 3.561620 3.705622 2.503775 2.476774 8.290235 8.397890 5.502015 7.634806 9.467386 7.530659 9.973753 4.898557 6.370406 6.105597 0.000000 3.020886 4.692788 4.591352 2.834939 5.866353 6.200599 2.163905 1.107772 3.148086 2.182980 3.514008 4.958339 4.934100 2.994418 4.414299 6.789939 5.229001 7.490482 4.398203 4.292036 4.850612 3.586724 0.000000 2.448544 4.466738 5.635972 3.426829 4.470637 4.560667 2.160439 1.105073 3.389617 2.183651 3.970048 3.832452 4.235365 2.705495 3.820747 5.202302 3.480379 5.827800 4.564818 4.085908 4.835602 4.500306 1.770510 0.000000 4.497149 6.901168 4.323248 2.116820 6.319425 5.972044 2.862776 2.179604 3.099043 1.109390 2.793362 6.046576 6.548883 4.049154 5.888423 6.626327 4.504312 6.944352 4.364881 5.088537 5.205644 3.216166 3.089349 2.458395 0.000000 4.890716 6.743868 3.837659 2.104709 6.923005 6.711879 3.483333 2.195135 3.923949 1.105083 3.433959 6.292187 6.760606 4.706736 6.333519 7.081437 5.413339 7.930585 5.337188 5.938822 6.188427 2.572855 2.464924 2.593928 1.789449 0.000000 5.655715 8.143471 2.416534 2.081992 8.724194 8.876752 3.323308 3.817419 2.181616 3.388060 1.105710 8.283664 8.072933 4.516080 6.933186 9.830397 7.578772 9.733098 2.804680 4.855188 4.145449 2.526745 4.076263 4.860381 3.822304 4.166292 0.000000 5.600237 8.353811 3.319979 2.124087 8.140643 8.037033 3.270358 3.733979 2.167265 3.002204 1.111391 7.957900 8.004541 4.475791 6.883374 9.019670 6.620234 8.739587 2.831803 4.841032 4.159496 3.031746 4.419907 4.543077 2.883311 3.910245 1.775836 0.000000 3.850160 2.643899 10.055080 7.943765 2.181185 3.057616 5.918842 5.491541 7.308963 6.694766 8.324035 1.120618 2.173851 5.217147 3.503873 3.045556 3.824424 4.336650 7.989980 6.134256 7.480786 8.935374 5.553977 4.538122 6.787877 6.821406 9.145931 8.874480 0.000000 2.464184 2.783824 8.390315 6.213468 2.116575 2.709197 4.232492 3.781853 5.611739 4.967622 6.573499 1.101461 2.156871 3.716140 2.740965 3.207959 2.700055 4.152309 6.389607 4.811901 6.054141 7.269827 4.016040 2.800322 5.033450 5.203293 7.436276 7.095298 1.789131 0.000000 4.323521 4.090956 10.994744 8.723832 1.030216 2.092295 6.366436 6.401426 7.573867 7.544292 8.765385 2.085627 2.796919 5.403309 3.559441 2.866215 3.379259 2.526575 7.921787 5.882573 7.172061 9.927860 6.800873 5.473165 7.345029 7.940862 9.659057 9.097675 2.452648 2.982723 0.000000 3.376568 2.124549 10.401692 8.358816 2.652162 4.147168 5.754353 5.966444 6.995113 7.408470 8.321803 2.177120 1.116134 4.564740 2.130753 4.901244 4.865981 4.892918 7.244437 4.939283 6.347291 9.464567 6.027111 5.302494 7.552907 7.852843 9.003943 8.909689 2.578504 3.071067 2.548641 0.000000 2.119881 2.559709 8.665082 6.837550 4.081077 5.356144 4.086822 4.759275 5.111644 6.257531 6.534187 3.512217 2.162579 2.762636 1.107484 6.431171 5.379584 6.135161 5.156230 2.849331 4.200052 7.924670 4.762393 4.542554 6.560327 6.911600 7.031990 7.217174 4.309613 3.721605 4.442079 2.509220 0.000000 2.117465 3.365200 8.959196 6.859982 2.776041 3.911020 4.072059 4.747242 5.096155 6.087288 6.521898 2.856564 2.152003 2.748578 1.107258 5.217645 3.989776 4.458633 5.136089 2.829063 4.178082 8.111610 5.129469 4.278682 6.079249 6.802689 7.235224 6.966946 3.883600 3.153119 3.190610 2.385652 1.819969 0.000000 6.038254 5.735797 11.687450 9.416008 2.820373 2.209546 7.685479 7.234004 8.918769 8.022134 9.796061 3.440665 4.831335 7.135886 5.779686 1.106949 3.514067 2.769151 9.570561 7.935545 9.128439 10.488823 7.659440 6.142293 7.695293 8.113141 10.795046 10.031565 3.155750 3.842103 2.739840 4.899162 6.776236 5.596233 0.000000 6.147078 6.536422 10.852030 8.595112 3.497714 2.210964 7.284909 6.701580 8.395630 7.173544 9.058204 4.122150 5.632832 7.030889 6.277653 1.106003 2.777013 2.818908 9.161529 7.930462 8.950825 9.634652 7.280790 5.624225 6.680651 7.206590 10.115232 9.156005 4.104856 4.061550 3.848811 5.969690 7.363460 6.067460 1.789886 0.000000 5.104029 5.002196 10.158170 7.957419 2.815180 2.211529 6.514143 5.808229 7.786620 6.523227 8.514816 2.809858 4.350198 6.205476 5.231988 1.105858 2.822803 3.511188 8.637864 7.244754 8.397597 8.932595 6.164550 4.704604 6.298388 6.487324 9.496104 8.825101 2.550445 2.720284 3.284244 4.814457 6.256982 5.307493 1.792189 1.785489 0.000000 3.513165 4.908016 7.955314 5.651982 2.842890 2.214013 4.245334 3.677527 5.375608 4.276616 6.059587 2.911687 4.103120 4.189353 4.188460 2.772015 1.105249 3.505162 6.252308 5.269828 6.204363 6.775859 4.369399 2.632287 3.894176 4.519773 7.091535 6.277526 3.531409 2.159808 3.821757 4.886474 5.255676 4.180959 3.813371 3.064920 2.599412 0.000000 3.378907 5.318353 8.287166 5.942331 2.677185 2.190641 4.072531 4.153881 4.987472 4.816972 5.912972 3.352735 4.166625 3.713167 3.797318 3.507026 1.103723 2.801839 5.498927 4.381667 5.234514 7.241043 5.026198 3.359507 4.269336 5.406156 6.945854 5.973706 4.281276 2.980116 3.560498 4.737133 4.839212 3.349628 4.366803 3.814250 3.809710 1.789287 0.000000 4.876388 6.421257 8.921939 6.616323 3.447135 2.188979 5.374272 5.043673 6.245714 5.334110 6.861122 4.156808 5.377064 5.307659 5.361704 2.819359 1.105141 2.728303 6.941383 6.114466 6.880730 7.787813 5.906579 4.137380 4.623230 5.649232 7.951988 6.799909 4.756920 3.720428 4.220646 5.933463 6.449395 5.009354 3.813866 2.600886 3.232884 1.782769 1.797495 0.000000 5.130053 6.276548 10.806681 8.474565 2.676478 2.192081 6.365062 6.632213 7.220205 7.389613 8.294233 4.099198 4.854184 5.622909 4.794829 3.506431 2.753370 1.104232 7.398447 5.854534 6.772399 9.795412 7.410443 5.804997 6.814820 7.962036 9.285893 8.279896 4.811096 4.402737 2.809707 4.843175 5.745583 3.961166 3.796439 3.822579 4.368743 3.798298 2.574673 3.038823 0.000000 6.194302 7.157345 11.300541 8.964432 3.416181 2.197173 7.269286 7.206124 8.160371 7.734117 9.016051 4.715878 5.866666 6.781755 6.079003 2.773065 2.791396 1.104476 8.559295 7.259908 8.145389 10.201734 7.998292 6.264818 7.059713 8.112847 10.077412 8.934538 5.153111 4.876983 3.574431 5.960640 7.121378 5.431999 3.085183 2.599030 3.806318 3.788673 3.201205 2.535076 1.794760 0.000000 6.012161 6.369213 12.025861 9.680028 2.692761 2.204230 7.593948 7.629932 8.620948 8.458171 9.681539 4.086387 5.042323 6.814079 5.494270 2.804889 3.502587 1.108139 8.919854 7.190817 8.265752 10.935861 8.266557 6.665779 7.965372 8.861386 10.680007 9.760107 4.398524 4.641430 2.338451 4.838842 6.440039 4.838588 2.577100 3.203328 3.809777 4.378506 3.807221 3.766006 1.792516 1.786547 0.000000 5.313447 8.027313 5.101118 4.152927 8.158803 8.451085 3.447363 4.739985 2.180584 4.883759 2.708519 8.044466 7.618825 3.913006 6.197232 9.719513 7.324772 8.960996 1.096367 3.442703 2.174839 5.080330 5.257984 5.512643 4.938363 5.935271 2.693667 2.763488 9.077309 7.459627 8.952851 8.312603 6.184435 6.165869 10.572519 10.085625 9.643425 7.197333 6.401697 7.766996 8.252635 9.394547 9.840385 0.000000 2.773508 4.776766 8.000772 6.220852 5.019026 5.922022 3.469498 4.740870 3.932296 5.949842 5.457103 4.967955 4.073000 2.189778 2.564330 7.302632 5.541146 6.363910 3.435227 1.092974 2.174014 7.432426 5.104845 4.804853 6.044419 6.877831 5.923280 5.911167 6.000799 4.937055 5.503513 4.399338 2.350744 2.334026 7.817113 8.030043 7.338305 5.637045 4.628296 6.419625 5.641735 7.199456 6.890053 4.338944 0.000000 4.651509 7.056189 7.262399 5.926996 7.164104 7.766174 3.935382 5.456848 3.443164 6.192580 4.698824 7.196970 6.469636 3.429829 4.944010 9.194358 7.026292 8.076178 2.173086 2.172870 1.095511 7.033887 5.924860 5.909140 6.221803 7.259622 4.884508 4.915781 8.267714 6.942639 7.744336 6.882652 4.723352 4.702320 9.850101 9.741231 9.256591 7.121745 5.991933 7.668394 7.229795 8.712252 8.762129 2.506059 2.493623 0.000000 6.442601 8.263883 2.091186 2.075731 8.956298 8.846844 4.613200 3.717009 4.507821 2.601628 3.433006 8.241247 8.478676 5.980447 7.901846 9.255266 7.532343 10.034500 5.803438 7.011248 6.923705 1.115206 3.616042 4.497609 3.360717 2.181627 3.612670 3.958729 8.768579 7.179571 9.964878 9.577482 8.260981 8.443630 10.275573 9.383542 8.631024 6.675314 7.404466 7.754936 9.978541 10.225673 10.976340 6.092735 8.037912 7.907301 0.000000 3.745944 0.991210 9.794017 7.974401 3.933883 5.119189 5.875589 5.569100 7.239499 6.983164 8.309100 2.584728 2.022789 5.088332 3.276849 5.320514 5.585523 6.341991 7.848857 5.921748 7.277301 8.816375 5.234267 4.943718 7.401266 7.121627 8.908435 9.083735 2.294206 2.962502 4.140802 2.473730 3.516697 4.130604 5.427055 6.355156 4.716118 5.112723 5.745216 6.622059 6.567429 7.255616 6.400657 8.931706 5.728530 8.023564 8.699335 0.000000 C17H26N2O3 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 0 280.19349999999986 AuxInfo=1/0/N:16,17,18,21,19,20,8,10,12,11,15,22,9,13,7,14,6,5,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,12.3,13.3,15.3,16.3,20.1/rA:48OOO1NNCC3CC3CCCCC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s4s8;s4s9;s5;s2s12;s1s7;s1s13;s6;s6;s6;s9;s14;s19s20;s3s4;s8;s8;s10;s10;s11;s11;s12;s12;s5;s13;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3996855 0.1362608 0.1252694 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= 17020 NPrTT= 85618 LenC2= 14658 LenP2D= 45310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.99D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 264 264 264 264 264 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -996.809900731681 -996.762956159364 0.046944572317 -997.093771472199 -0.330815312835 -996.870327886811 0.223443585388 -997.224889683788 -0.354561796978 -997.267656978674 -0.042767294886 -997.269031925912 -0.001374947238 -997.269288449123 -0.000256523211 -997.269326461084 -0.000038011962 -997.269336702902 -0.000010241817 -997.269441391679 -0.000104688778 -997.269442175212 -0.000000783533 -997.269441942287 0.000000232925 -997.269442583498 -0.000000641211 -997.269442652593 -0.000000069095 -997.269442656160 -0.000000003567 -997.269442656412 -0.000000000252 -997.269442656467 -0.000000000055 -997.269442656480 -0.000000000014 -997.269442656 19 9.923166566776e+02 -6.016616086790e+03 2.181014808371e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680690. IVT= 244862 IEndB= 244862 NGot= 4160749568 MDV= 3471241951 LenX= 3471241951 LenY= 3471167526 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= 37128 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 4160748812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699449838. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 3.56D+02 8.12D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.50D+02 3.07D+00. 144 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 5.19D-01 4.51D-02. 144 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 2.35D-04 1.47D-03. 79 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 1.84D-08 1.13D-05. 5 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 9.41D-13 1.06D-07. 2 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 7.98D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 662 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.027 -10.504 194.570 -11.549 -22.151 178.646 416.731 -19.946 324.934 -29.822 -55.527 311.392 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3776.500S Sat Jun 3 21:11:52 2017 -18.78891 -18.76392 -18.72602 -14.03063 -13.98712 -9.98282 -9.96204 -9.96124 -9.95175 -9.94654 -9.94249 -9.93483 -9.92775 -9.91661 -9.91255 -9.90540 -9.90386 -9.90210 -9.89720 -9.88907 -9.88823 -9.88428 -0.96760 -0.93576 -0.93228 -0.86088 -0.83218 -0.77872 -0.72773 -0.71685 -0.70291 -0.69064 -0.65595 -0.63004 -0.62736 -0.62163 -0.61054 -0.58765 -0.55708 -0.54463 -0.51898 -0.50451 -0.49232 -0.48282 -0.46493 -0.44968 -0.44217 -0.43566 -0.43162 -0.42369 -0.42205 -0.40714 -0.39742 -0.39556 -0.38614 -0.38266 -0.37838 -0.37478 -0.36289 -0.35691 -0.35508 -0.34914 -0.34353 -0.33830 -0.33247 -0.33053 -0.32471 -0.32181 -0.31760 -0.31515 -0.30928 -0.30326 -0.29748 -0.29258 -0.28263 -0.27437 -0.27010 -0.22547 -0.21639 -0.20293 -0.19500 -0.18854 -0.17772 -0.03304 -0.02756 -0.01571 0.02884 0.04255 0.06021 0.07157 0.08176 0.09022 0.09370 0.09867 0.10159 0.10459 0.10502 0.10673 0.11144 0.11539 0.12158 0.12479 0.12592 0.13484 0.13713 0.14461 0.14909 0.15343 0.15789 0.16268 0.16390 0.16682 0.17051 0.17327 0.17923 0.18182 0.18879 0.18974 0.19303 0.19383 0.19904 0.20277 0.20967 0.21169 0.21930 0.22382 0.23050 0.23408 0.23855 0.24218 0.24861 0.25774 0.26459 0.27069 0.28134 0.28673 0.29161 0.29702 0.30594 0.31065 0.31583 0.32226 0.32358 0.33220 0.34213 0.34361 0.35140 0.35261 0.35383 0.36190 0.36550 0.37320 0.37494 0.38101 0.38753 0.39363 0.39737 0.40358 0.40775 0.41263 0.41688 0.41990 0.42959 0.43712 0.44040 0.44809 0.45382 0.46829 0.47491 0.48493 0.49365 0.49853 0.50702 0.51025 0.52730 0.52972 0.53507 0.54180 0.56399 0.57459 0.59384 0.61734 0.62672 0.63219 0.66433 0.67281 0.67566 0.69507 0.71663 0.74155 0.74827 0.76435 0.76522 0.77583 0.78496 0.78830 0.81469 0.82765 0.84617 0.86189 0.86988 0.88069 0.89453 0.90352 0.90861 0.91749 0.92782 0.94457 0.95334 0.96160 0.97273 0.98368 0.99469 1.00657 1.01027 1.01985 1.03549 1.05821 1.07641 1.07916 1.09102 1.09599 1.09995 1.11603 1.12001 1.13659 1.14479 1.14635 1.15369 1.18228 1.18747 1.20037 1.20803 1.24074 1.26260 1.27130 1.27477 1.28443 1.29980 1.32138 1.34331 1.36393 1.39352 1.43104 1.45577 1.47970 1.55288 1.66068 1.74161 1.83450 22.30817 22.41855 22.47433 22.51155 22.53614 22.56777 22.59719 22.60945 22.62844 22.63318 22.64237 22.64356 22.65260 22.67644 22.69369 22.73800 22.80912 31.47377 31.51997 41.51163 41.54634 41.57927 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 O O O N 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 -0.287646 -0.443917 -0.277543 -0.077771 -0.339625 0.276719 0.071410 -0.472435 0.309993 -0.438102 -0.491290 -0.435875 -0.101415 0.264632 -0.249356 -0.698764 -0.685941 -0.724330 -0.389936 -0.380580 -0.242626 -0.061995 0.245257 0.231576 0.228944 0.222350 0.276989 0.239484 0.184138 0.252426 0.239725 0.174289 0.229030 0.214691 0.204949 0.214161 0.224016 0.199723 0.238058 0.206745 0.234517 0.210913 0.200227 0.233510 0.252585 0.224395 0.160321 0.333375 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N N C C C C C C C C C C C C C C C C C -0.287646 -0.110542 -0.277543 -0.077771 -0.099900 0.276719 0.071410 0.004398 0.309993 0.013192 0.025183 0.000689 0.072875 0.264632 0.194365 -0.055638 -0.041415 -0.078673 -0.156426 -0.127995 -0.018231 0.098326 0.00000 -3.22531756e+00 -3.58295975e-01 -5.16481801e-01 2.53027367e+02 -1.05035036e+01 1.94570344e+02 -1.15485466e+01 -2.21506556e+01 1.78646020e+02 -9.2679 -7.3085 -0.0009 -0.0006 -0.0006 6.3744 14.5064 21.3514 26.0812 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5262 21.2324 25.6808 33.6998 55.8787 68.3259 86.9206 96.0458 120.5017 147.4595 167.4676 174.5892 201.9189 211.2352 226.4420 237.5442 248.6138 251.4359 259.1365 264.4531 272.3757 300.9253 307.1973 333.0588 355.8527 368.5229 398.7722 415.1756 433.7374 448.5233 452.7840 473.8618 487.5331 501.1276 541.3645 554.6158 585.1677 610.8908 645.5076 662.4161 714.4760 717.2300 740.7206 773.5534 792.1650 831.2958 847.5281 865.3236 883.6941 895.6958 903.9819 920.8450 923.7064 938.2208 940.8631 958.5220 960.4414 978.3184 991.6798 1007.4009 1015.6549 1026.1434 1053.0662 1054.7633 1079.2179 1082.6875 1100.4943 1112.6623 1161.6554 1177.3042 1183.0423 1185.3776 1198.1349 1204.6547 1210.7084 1216.8733 1226.1550 1236.9586 1248.8576 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