Gaussian 09 GINC-KIMIK2124 CBGUSER 000029167 EM64L-G09RevD.01 30-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 295.6583999999998 0 1 AuxInfo=1/0/N:21,22,17,18,11,7,12,20,16,14,10,15,19,5,8,9,13,6,1,4,3,2/E:(1,2)(3,4)/CRV:8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:45ClO1NNC3C3CC3C3CCCC3CC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s3s8;s3;s7;s11;s2s6s12;s4s10;s8;s9;s4;s4;s1s15;s16s19;s17;s18;s7;s7;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s17;s18;s18;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4979.inp" -scrdir="/scratch/" chk=000029167.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029167 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 17 18 18 18 19 20 21 21 21 22 22 22 19 13 6 9 10 14 17 18 6 7 8 13 11 23 24 9 15 16 14 25 26 12 27 28 13 29 30 31 32 19 33 20 34 21 35 36 22 37 38 20 39 40 41 42 43 44 45 1.7231 1.2283 1.3682 1.378 1.4486 1.4575 1.4643 1.4641 1.3817 1.4902 1.4235 1.4443 1.5375 1.0956 1.0965 1.3979 1.4097 1.3996 1.5259 1.0891 1.0971 1.5363 1.0982 1.0957 1.5281 1.0959 1.0955 1.0952 1.0982 1.3995 1.0868 1.3976 1.0847 1.5147 1.0919 1.0973 1.5147 1.0949 1.0975 1.393 1.088 1.0943 1.0956 1.0961 1.0945 1.0955 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 14 14 17 6 6 7 3 3 5 5 5 5 11 11 23 5 5 9 3 3 8 3 3 3 14 14 25 7 7 7 12 12 27 11 11 11 13 13 29 2 2 6 4 4 4 10 10 31 8 8 19 9 9 20 4 4 4 21 21 35 4 4 4 22 22 37 1 1 15 16 16 19 17 17 17 40 40 41 18 18 18 43 43 44 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 9 10 10 17 18 18 7 8 8 5 13 13 11 23 24 23 24 24 9 15 15 8 16 16 14 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 6 12 12 10 31 32 31 32 32 19 33 33 20 34 34 21 35 36 35 36 36 22 37 38 37 38 38 15 20 20 19 39 39 40 41 42 41 42 42 43 44 45 44 45 45 110.0855 125.6348 124.279 110.6301 110.6429 110.2632 122.1967 107.7537 130.049 107.9004 127.1855 124.9131 110.178 110.6506 109.0829 109.5064 109.7256 107.6545 106.8767 134.4426 118.6808 107.3813 130.0004 122.6182 111.938 105.7987 107.9077 115.6061 110.2614 104.8171 112.2673 109.0102 109.6995 108.7708 109.8819 107.0643 112.6584 110.2499 109.3041 107.8553 108.3845 108.2741 124.0586 121.2611 114.605 110.1659 111.4999 111.2999 106.3931 110.393 106.9352 119.2717 119.9673 120.761 117.6245 122.168 120.2066 111.4907 111.6558 111.9428 103.9181 109.8818 107.5913 111.4899 110.4685 111.8386 105.6762 109.5763 107.5352 119.5078 119.7109 120.7812 121.0235 118.5695 120.4069 112.5358 111.813 109.666 108.9223 106.3896 107.2379 112.5779 111.9048 109.5231 109.054 106.3187 107.1721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 6 6 10 10 6 6 6 9 9 9 17 17 17 18 18 18 14 14 14 18 18 18 14 14 14 17 17 17 7 7 8 8 6 6 6 8 8 8 6 6 7 7 3 3 5 5 5 5 5 23 23 23 24 24 24 5 5 15 15 5 5 9 9 3 3 8 8 3 3 3 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 11 11 29 29 30 30 8 8 33 33 9 9 34 34 4 4 4 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 1 1 15 15 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 6 6 6 6 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 7 7 7 7 7 7 8 8 8 8 13 13 13 13 11 11 11 11 11 11 11 11 11 9 9 9 9 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 5 13 5 13 8 16 8 16 14 25 26 14 25 26 10 31 32 10 31 32 21 35 36 21 35 36 22 37 38 22 37 38 3 13 3 13 11 23 24 11 23 24 9 15 9 15 2 12 2 12 12 27 28 12 27 28 12 27 28 3 16 3 16 19 33 19 33 20 34 20 34 4 31 32 4 31 32 4 31 32 13 29 30 13 29 30 13 29 30 2 6 2 6 2 6 1 20 1 20 19 39 19 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 16 39 16 39 -0.4742 179.8846 179.821 0.1799 0.2594 -179.7435 179.969 -0.0339 -90.3355 36.4036 148.1647 90.0001 -143.2608 -31.4997 -60.0031 -177.8949 62.7905 177.4981 59.6063 -59.7083 177.2806 61.5292 -59.1702 -59.9992 -175.7507 63.55 -57.2873 -174.4753 65.7862 -179.9999 62.8121 -56.9265 -179.7543 -0.103 0.4949 -179.8537 22.9645 144.208 -97.5415 -157.3456 -36.1021 82.1484 -0.3367 179.686 179.9389 -0.0385 0.3699 -176.501 -179.2136 3.9155 -49.2394 71.3474 -171.7149 -171.1632 -50.5763 66.3614 70.8793 -168.5338 -51.5961 0.0511 -179.9463 -179.9673 0.0353 179.9596 -0.0527 -0.0157 179.9719 179.9708 -0.3588 -0.0325 179.6379 178.9199 -60.0815 55.5958 57.688 178.6866 -65.6361 -60.9455 60.0531 175.7304 54.6107 -65.9302 175.1651 -66.1143 173.3448 54.4401 176.9828 56.4419 -62.4628 152.2005 -30.832 -85.8941 91.0734 31.12 -151.9125 179.9975 -0.0051 0.0099 -179.9927 0.0105 179.9257 -179.6667 0.2486 74.5936 -48.3796 -167.1959 -164.9974 72.0293 -46.7869 -50.1175 -173.0907 68.093 75.6703 -47.5776 -166.276 -164.275 72.4772 -46.2213 -48.6849 -171.9327 69.3688 -179.9948 0.0915 0.0078 -179.9059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 270 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 45 45 45 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= 16653 NPrTT= 83151 LenC2= 14429 LenP2D= 45103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.43D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00432 0.00443 0.00543 0.00614 0.00701 0.00763 0.00860 0.00921 0.01338 0.01451 0.01573 0.01857 0.01952 0.02017 0.02042 0.02081 0.02105 0.02133 0.02140 0.02154 0.02218 0.02380 0.02858 0.03249 0.03973 0.04301 0.04361 0.04435 0.04616 0.04988 0.05082 0.05522 0.05588 0.05609 0.05622 0.05628 0.05705 0.05744 0.05774 0.05803 0.06017 0.08040 0.08111 0.09022 0.09113 0.09454 0.09559 0.09603 0.09609 0.10632 0.12235 0.12473 0.12777 0.12943 0.12974 0.15762 0.15949 0.15991 0.16002 0.16005 0.16010 0.16028 0.16073 0.16233 0.18905 0.19036 0.20298 0.20587 0.21092 0.21975 0.22340 0.22594 0.23760 0.24554 0.24771 0.24892 0.24990 0.25020 0.25676 0.26135 0.26961 0.27774 0.28307 0.28880 0.29419 0.30571 0.30905 0.31843 0.32928 0.33888 0.33938 0.33967 0.33985 0.34056 0.34089 0.34116 0.34136 0.34151 0.34170 0.34173 0.34184 0.34193 0.34245 0.34293 0.34342 0.34394 0.34589 0.34838 0.35052 0.35183 0.35413 0.35499 0.36965 0.37807 0.38579 0.39113 0.39521 0.39810 0.41409 0.41675 0.43468 0.45095 0.45963 0.46153 0.46917 0.49437 0.51439 0.88635 RFO step: Lambda=-3.84096378D-08. 1 2 3 0.00174973 0.00000116 0.00000000 0.00000055 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 3.45727 2.40937 2.67192 2.63413 2.79080 2.79494 2.81892 2.80692 2.67214 2.84826 2.71285 2.76716 2.92999 2.09154 2.09956 2.73430 2.69021 2.67630 2.93000 2.07878 2.08549 2.92610 2.09263 2.08994 2.90139 2.09917 2.08665 2.08909 2.10678 2.64070 2.06667 2.65650 2.06782 2.91074 2.08896 2.11439 2.91158 2.08858 2.11586 2.69338 2.06697 2.08965 2.08631 2.09027 2.09016 2.08630 2.09036 1.88317 2.21350 2.18554 1.96538 1.99137 1.98319 2.14339 1.86500 2.27478 1.91380 2.20950 2.15964 1.92113 1.93230 1.91929 1.92598 1.91040 1.85363 1.86843 2.32409 2.09063 1.89426 2.26753 2.12139 1.96526 1.89083 1.90166 1.90189 1.91145 1.89131 1.94786 1.90478 1.92124 1.90453 1.91293 1.87079 1.98331 1.91203 1.94781 1.87302 1.87807 1.86436 2.17132 2.11674 1.99486 1.91865 1.91460 1.95787 1.90669 1.89625 1.86861 2.04881 2.12093 2.11344 2.05968 2.12805 2.09545 1.96892 1.88345 1.93371 1.90516 1.91603 1.85242 1.97074 1.87531 1.94782 1.89383 1.91545 1.85588 2.07815 2.05489 2.15014 2.09572 2.10185 2.08561 1.95627 1.92226 1.92553 1.88270 1.87879 1.89654 1.95221 1.92082 1.92965 1.88543 1.87546 1.89861 0.01174 3.13010 3.10788 -0.05695 -0.01416 3.13266 -3.11122 0.03561 -1.50728 0.59746 2.65164 1.58136 -2.59709 -0.54290 -1.50762 2.67860 0.60429 2.48147 0.38450 -1.68981 2.63116 0.52505 -1.49598 -1.35384 2.82323 0.80221 -1.29174 2.90383 0.87574 2.70603 0.61841 -1.40967 3.13969 0.02053 -0.00454 -3.12370 0.38346 2.51758 -1.72263 -2.75482 -0.62069 1.42228 -0.00410 -3.13629 3.13458 0.00239 0.06548 -3.05176 -3.10243 0.06351 -0.85460 1.25179 -2.98275 -2.99246 -0.88608 1.16257 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0.00060 0.00060 0.00038 0.00039 0.00040 0.00039 0.00037 0.00035 0.00058 0.00056 0.00054 0.00009 0.00005 0.00016 0.00012 0.00002 0.00002 0.00003 -0.00007 -0.00007 -0.00007 -0.00007 -0.00006 0.00001 0.00002 -0.00019 -0.00013 -0.00014 -0.00008 -0.00004 -0.00003 -0.00002 -0.00005 -0.00004 -0.00003 -0.00005 -0.00004 -0.00003 -0.00004 0.00001 -0.00005 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00006 0.00004 -0.00001 -0.00002 0.00112 0.00099 0.00101 0.00106 0.00093 0.00095 0.00100 0.00086 0.00088 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00010 0.00005 0.00011 0.00005 0.00010 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00040 0.00035 0.00038 0.00040 0.00035 0.00038 0.00038 0.00033 0.00036 0.00030 0.00027 0.00030 0.00034 0.00030 0.00034 0.00034 0.00030 0.00033 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00001 -0.00003 0.00002 -0.00001 0.00008 0.00000 0.00010 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 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-0.00006 -0.00064 -0.00076 -0.00012 0.00004 0.00056 0.00073 0.00063 0.00061 0.00060 -0.00019 -0.00021 -0.00021 0.00001 0.00001 -0.00002 0.00025 0.00025 0.00022 -0.00023 -0.00008 -0.00004 -0.00042 -0.00028 -0.00024 0.00002 -0.00001 -0.00004 0.00015 0.00012 0.00009 0.00001 0.00013 0.00003 0.00015 0.00001 -0.00004 -0.00004 -0.00002 -0.00006 -0.00007 -0.00010 -0.00016 -0.00008 -0.00014 -0.00025 -0.00018 -0.00039 -0.00032 0.00004 0.00002 -0.00004 0.00008 0.00006 0.00000 0.00008 0.00007 0.00001 0.00014 -0.00001 0.00019 0.00004 -0.00004 0.00006 -0.00011 -0.00001 -0.00013 -0.00019 0.00006 -0.00001 0.00019 0.00024 0.00021 0.00028 0.00034 0.00031 0.00024 0.00029 0.00027 -0.00021 -0.00022 -0.00020 -0.00017 -0.00018 -0.00016 -0.00015 -0.00016 -0.00013 0.00043 0.00036 0.00051 0.00044 0.00040 0.00032 0.00011 0.00009 0.00001 -0.00002 -0.00008 -0.00008 -0.00002 -0.00002 0.00027 0.00035 0.00030 0.00021 0.00029 0.00024 0.00009 0.00017 0.00012 -0.00010 -0.00008 -0.00012 -0.00007 -0.00006 -0.00010 -0.00001 0.00000 -0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00009 0.00002 0.00013 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00016 -0.00019 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00005 -0.00008 0.00001 0.00014 -0.00007 0.00006 0.00006 -0.00005 0.00000 -0.00001 0.00001 -0.00002 0.00007 0.00007 0.00001 -0.00007 -0.00003 -0.00007 -0.00004 0.00003 0.00001 0.00009 -0.00005 0.00002 -0.00011 0.00001 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00005 0.00001 0.00008 -0.00016 0.00008 -0.00008 -0.00001 0.00003 -0.00007 0.00004 -0.00003 0.00005 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00009 0.00003 0.00001 -0.00002 0.00005 -0.00002 0.00001 -0.00005 0.00002 0.00001 0.00003 -0.00013 -0.00021 -0.00081 -0.00089 0.00002 0.00013 0.00068 0.00079 0.00029 0.00037 0.00041 -0.00050 -0.00042 -0.00038 0.00038 0.00049 0.00046 0.00079 0.00091 0.00088 0.00035 0.00051 0.00056 -0.00005 0.00012 0.00016 0.00042 0.00035 0.00031 0.00074 0.00067 0.00063 0.00009 0.00017 0.00019 0.00027 0.00003 -0.00001 -0.00001 -0.00009 -0.00013 -0.00013 -0.00017 -0.00022 -0.00007 -0.00012 -0.00043 -0.00030 -0.00053 -0.00039 -0.00001 -0.00001 -0.00006 0.00002 0.00002 -0.00003 0.00003 0.00002 -0.00002 0.00010 0.00000 0.00014 0.00004 -0.00005 0.00004 -0.00010 -0.00001 -0.00007 -0.00015 0.00005 -0.00002 0.00131 0.00123 0.00122 0.00135 0.00127 0.00126 0.00124 0.00116 0.00115 -0.00020 -0.00021 -0.00018 -0.00017 -0.00018 -0.00015 -0.00016 -0.00016 -0.00013 0.00053 0.00040 0.00062 0.00049 0.00049 0.00036 0.00011 0.00008 0.00002 -0.00001 -0.00008 -0.00009 0.00000 -0.00001 0.00067 0.00070 0.00068 0.00060 0.00064 0.00061 0.00047 0.00050 0.00048 0.00021 0.00018 0.00017 0.00027 0.00025 0.00024 0.00033 0.00031 0.00030 -0.00002 -0.00001 0.00001 0.00002 3.45727 2.40938 2.67191 2.63415 2.79079 2.79503 2.81894 2.80706 2.67213 2.84825 2.71286 2.76718 2.92998 2.09155 2.09955 2.73430 2.69020 2.67630 2.93000 2.07878 2.08546 2.92607 2.09263 2.08995 2.90142 2.09918 2.08666 2.08907 2.10680 2.64071 2.06668 2.65650 2.06781 2.91079 2.08894 2.11439 2.91162 2.08856 2.11586 2.69337 2.06697 2.08964 2.08631 2.09026 2.09015 2.08629 2.09035 1.88317 2.21348 2.18554 1.96540 1.99121 1.98300 2.14340 1.86500 2.27479 1.91382 2.20946 2.15966 1.92110 1.93230 1.91931 1.92596 1.91043 1.85362 1.86843 2.32410 2.09062 1.89426 2.26751 2.12140 1.96521 1.89075 1.90167 1.90203 1.91138 1.89138 1.94792 1.90473 1.92124 1.90452 1.91294 1.87077 1.98338 1.91210 1.94782 1.87296 1.87804 1.86429 2.17128 2.11677 1.99487 1.91874 1.91454 1.95789 1.90658 1.89626 1.86865 2.04881 2.12095 2.11341 2.05968 2.12805 2.09545 1.96897 1.88346 1.93379 1.90500 1.91611 1.85234 1.97073 1.87535 1.94774 1.89386 1.91542 1.85592 2.07816 2.05488 2.15015 2.09571 2.10187 2.08561 1.95629 1.92216 1.92556 1.88271 1.87877 1.89659 1.95220 1.92083 1.92960 1.88545 1.87548 1.89864 0.01162 3.12989 3.10708 -0.05784 -0.01414 3.13279 -3.11053 0.03640 -1.50699 0.59783 2.65205 1.58086 -2.59751 -0.54329 -1.50724 2.67910 0.60476 2.48226 0.38541 -1.68893 2.63151 0.52556 -1.49542 -1.35389 2.82335 0.80237 -1.29133 2.90418 0.87606 2.70676 0.61908 -1.40904 3.13978 0.02071 -0.00436 -3.12343 0.38349 2.51757 -1.72264 -2.75491 -0.62082 1.42215 -0.00427 -3.13652 3.13452 0.00227 0.06504 -3.05206 -3.10296 0.06312 -0.85460 1.25177 -2.98282 -2.99243 -0.88606 1.16254 1.25686 -2.91995 -0.87135 0.01148 -3.13492 -3.13797 -0.00119 3.13298 -0.01195 0.00168 3.13994 3.13521 -0.00845 -0.00043 3.13909 3.03948 -1.14204 0.89084 0.94114 3.04281 -1.20749 -1.12509 0.97658 3.00947 0.97735 -1.11728 3.10485 -1.12915 3.05940 0.99835 3.11034 1.01571 -1.04534 2.60639 -0.55885 -1.56014 1.55781 0.44060 -2.72463 -3.14115 -0.00064 0.00376 -3.13891 0.00149 3.14104 -3.13807 0.00148 1.06130 -1.03482 -3.12842 -3.12829 1.05877 -1.03484 -1.10471 3.08235 0.98875 1.07591 -1.02008 -3.11795 -3.13030 1.05690 -1.04098 -1.10910 3.07810 0.98022 3.13953 -0.00004 -0.00099 -3.14056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000007 0.007020 0.001750 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.049210e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 17 18 18 18 19 20 21 21 21 22 22 22 19 13 6 9 10 14 17 18 6 7 8 13 11 23 24 9 15 16 14 25 26 12 27 28 13 29 30 31 32 19 33 20 34 21 35 36 22 37 38 20 39 40 41 42 43 44 45 1.8295 1.275 1.4139 1.3939 1.4768 1.479 1.4917 1.4854 1.414 1.5072 1.4356 1.4643 1.5505 1.1068 1.111 1.4469 1.4236 1.4162 1.5505 1.1 1.1036 1.5484 1.1074 1.106 1.5354 1.1108 1.1042 1.1055 1.1149 1.3974 1.0936 1.4058 1.0942 1.5403 1.1054 1.1189 1.5407 1.1052 1.1197 1.4253 1.0938 1.1058 1.104 1.1061 1.1061 1.104 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 14 14 17 6 6 7 3 3 5 5 5 5 11 11 23 5 5 9 3 3 8 3 3 3 14 14 25 7 7 7 12 12 27 11 11 11 13 13 29 2 2 6 4 4 4 10 10 31 8 8 19 9 9 20 4 4 4 21 21 35 4 4 4 22 22 37 1 1 15 16 16 19 17 17 17 40 40 41 18 18 18 43 43 44 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 9 10 10 17 18 18 7 8 8 5 13 13 11 23 24 23 24 24 9 15 15 8 16 16 14 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 6 12 12 10 31 32 31 32 32 19 33 33 20 34 34 21 35 36 35 36 36 22 37 38 37 38 38 15 20 20 19 39 39 40 41 42 41 42 42 43 44 45 44 45 45 107.8979 126.8244 125.2225 112.6082 114.0973 113.6282 122.8074 106.8568 130.3356 109.6527 126.595 123.7382 110.0726 110.7128 109.9669 110.3504 109.4576 106.2053 107.0533 133.1603 119.7844 108.5332 129.9196 121.5465 112.6013 108.3366 108.9569 108.9705 109.518 108.3643 111.6042 109.1361 110.0787 109.1216 109.6027 107.1883 113.6356 109.5513 111.6011 107.3164 107.6054 106.8201 124.4075 121.2805 114.297 109.9308 109.6983 112.1777 109.2453 108.647 107.0633 117.3881 121.5205 121.0911 118.0112 121.9283 120.0604 112.8108 107.9138 110.7933 109.1577 109.7802 106.1357 112.9148 107.4475 111.6016 108.5083 109.7472 106.334 119.0693 117.7368 123.1939 120.0758 120.4273 119.4968 112.0862 110.1371 110.3247 107.8706 107.6468 108.6636 111.8536 110.0551 110.5608 108.0271 107.4562 108.7821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 6 6 10 10 6 6 6 9 9 9 17 17 17 18 18 18 14 14 14 18 18 18 14 14 14 17 17 17 7 7 8 8 6 6 6 8 8 8 6 6 7 7 3 3 5 5 5 5 5 23 23 23 24 24 24 5 5 15 15 5 5 9 9 3 3 8 8 3 3 3 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 11 11 29 29 30 30 8 8 33 33 9 9 34 34 4 4 4 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 1 1 15 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 6 6 6 6 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 7 7 7 7 7 7 8 8 8 8 13 13 13 13 11 11 11 11 11 11 11 11 11 9 9 9 9 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 5 13 5 13 8 16 8 16 14 25 26 14 25 26 10 31 32 10 31 32 21 35 36 21 35 36 22 37 38 22 37 38 3 13 3 13 11 23 24 11 23 24 9 15 9 15 2 12 2 12 12 27 28 12 27 28 12 27 28 3 16 3 16 19 33 19 33 20 34 20 34 4 31 32 4 31 32 4 31 32 13 29 30 13 29 30 13 29 30 2 6 2 6 2 6 1 20 1 20 19 39 19 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 16 39 16 0.6729 179.3413 178.0687 -3.2629 -0.8113 179.4885 -178.2596 2.0402 -86.3607 34.2317 151.928 90.6054 -148.8022 -31.1059 -86.3801 153.4727 34.6234 142.1777 22.0305 -96.8188 150.7541 30.0831 -85.7132 -77.5696 161.7594 45.9631 -74.0115 166.3769 50.1764 155.0438 35.4323 -80.7683 179.891 1.1766 -0.2604 -178.9748 21.9705 144.2469 -98.6994 -157.8395 -35.5631 81.4906 -0.2346 -179.6962 179.5985 0.1369 3.7516 -174.8529 -177.7564 3.639 -48.9647 71.722 -170.8992 -171.4551 -50.7684 66.6104 72.011 -167.3023 -49.9235 0.6519 -179.6178 -179.8006 -0.0703 179.5091 -0.6871 0.1022 179.906 179.6387 -0.4755 -0.0278 179.858 174.0741 -65.5044 50.9718 53.8462 174.2677 -69.2561 -64.5336 55.8879 172.3641 56.0095 -64.0034 177.9051 -64.6856 175.3014 57.2099 178.2181 58.2051 -59.8863 149.3045 -32.0426 -89.4249 89.228 25.2163 -156.1308 -179.9807 -0.0412 0.2146 -179.8459 0.0898 179.9734 -179.7982 0.0854 60.7698 -59.3311 -179.2846 -179.2725 60.6267 -59.3269 -63.3221 176.5771 56.6236 61.6333 -58.4567 -178.6556 -179.3684 60.5416 -59.6574 -63.5655 176.3445 56.1455 179.883 -0.0016 -0.0573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 295.6583999999998 AuxInfo=1/0/N:21,22,17,18,11,7,12,20,16,14,10,15,19,5,8,9,13,6,1,4,3,2/E:(1,2)(3,4)/CRV:8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:45ClO1NNC3C3CC3C3CCCC3CC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s3s8;s3;s7;s11;s2s6s12;s4s10;s8;s9;s4;s4;s1s15;s16s19;s17;s18;s7;s7;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s17;s18;s18;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.586454 0.000000 5.845572 2.959947 0.000000 8.719002 4.121260 3.735836 0.000000 5.311187 3.628828 2.223278 5.792339 0.000000 6.262377 2.362525 1.368155 4.618356 1.381688 0.000000 5.975790 4.231487 3.648210 7.056359 1.490237 2.514776 0.000000 4.009685 4.619480 2.236943 5.804424 1.423487 2.266020 2.641407 0.000000 4.487931 4.289115 1.378043 4.616156 2.266204 2.250735 3.730492 1.397861 0.000000 6.913869 2.920293 1.448636 2.446653 3.628200 2.505961 4.983413 3.636797 2.499251 0.000000 7.407458 3.653564 4.150339 6.998115 2.482994 2.818200 1.537469 3.846473 4.650942 5.238486 0.000000 8.173631 2.406578 3.820237 6.255204 2.883961 2.501720 2.552275 4.285556 4.705787 4.589078 1.536301 0.000000 7.674748 1.228279 2.519181 4.772807 2.505823 1.444259 3.003307 3.665197 3.653049 3.085180 2.550279 1.528061 0.000000 7.505122 3.405670 2.465476 1.457514 4.421877 3.344716 5.702732 4.429251 3.333349 1.525895 5.747904 5.200871 3.735223 0.000000 2.702409 6.022450 3.562665 6.959257 2.612224 3.662336 3.372108 1.409701 2.415106 4.881802 4.773269 5.472087 5.029257 5.601279 0.000000 4.007944 5.468068 2.517434 4.814490 3.610962 3.620085 5.026900 2.454009 1.399615 3.096130 6.025474 6.097607 4.977789 3.743905 2.829457 0.000000 9.678026 3.602982 4.190075 1.464274 6.123252 4.796500 7.246659 6.407079 5.327063 2.866042 6.983775 5.965796 4.553521 2.402570 7.688402 5.755313 0.000000 9.471173 5.115131 4.867185 1.464124 6.762403 5.666032 7.959804 6.760426 5.636885 3.754825 7.790531 7.158378 5.766598 2.402632 7.839278 5.749653 2.402654 0.000000 1.723101 6.906295 4.124661 7.090728 3.815339 4.617370 4.746588 2.423835 2.764850 5.205054 6.106333 6.696728 6.051162 5.849552 1.399461 2.429046 7.990935 7.920278 0.000000 2.699752 6.673086 3.723837 6.150189 4.195125 4.598644 5.417756 2.801798 2.392925 4.478859 6.627016 6.955448 6.027875 5.064789 2.427780 1.397572 7.143764 6.980603 1.392969 0.000000 10.950069 4.956670 5.626275 2.462447 7.612860 6.283282 8.740331 7.845591 6.697161 4.235208 8.448650 7.356587 5.989965 3.755337 9.092994 6.963506 1.514735 2.884295 9.292967 8.336462 0.000000 8.831306 6.046288 5.127760 2.462318 6.931131 6.058557 8.182584 6.671176 5.553142 4.251212 8.200212 7.824711 6.455080 2.860845 7.541348 5.399727 3.758601 1.514744 7.427189 6.442226 4.278848 0.000000 5.580039 5.173030 4.316341 7.696580 2.138393 3.345076 1.095592 2.869066 4.132030 5.705845 2.165421 3.488108 3.957463 6.283150 3.193315 5.292999 8.031566 8.488302 4.573910 5.447486 9.541470 8.544969 0.000000 6.150824 4.666320 4.158872 7.689501 2.119338 3.072581 1.096507 3.097744 4.197093 5.466361 2.168903 2.885129 3.478508 6.394554 3.673475 5.438652 7.776914 8.711677 5.025314 5.757776 9.231602 8.998368 1.769552 0.000000 7.706817 2.303954 2.035651 2.765007 3.911727 2.630979 5.102783 4.213592 3.265650 1.089134 5.175983 4.239855 2.753969 2.225097 5.532936 4.005379 2.590086 4.149822 5.993854 5.360058 3.919998 4.947416 5.971354 5.459732 0.000000 6.711501 3.903056 2.068702 2.713539 4.242747 3.312253 5.670068 3.940652 2.631307 1.097094 6.122157 5.512885 4.046382 2.165971 5.005622 2.758616 3.263917 4.057978 5.066120 4.130523 4.388057 4.401733 6.356402 6.045041 1.732332 0.000000 7.504390 3.810923 4.257953 6.764002 2.812462 3.055758 2.160954 4.034225 4.752211 5.278221 1.098165 2.156840 2.832726 5.495822 4.941558 6.072651 6.863975 7.372130 6.208497 6.682186 8.334699 7.695585 2.427929 3.061924 5.349954 6.228790 0.000000 8.050592 4.514852 5.214169 8.050990 3.425956 3.871519 2.167989 4.740227 5.660277 6.301874 1.095727 2.169287 3.491450 6.827260 5.505553 7.022071 7.962887 8.825621 6.884305 7.531095 9.400480 9.258323 2.537976 2.447654 6.174192 7.173192 1.764308 0.000000 8.409364 2.879444 4.248152 6.832396 3.277070 2.990335 2.851205 4.625895 5.081131 5.001488 2.174126 1.095945 2.136123 5.848435 5.748934 6.447262 6.428372 7.866591 6.975786 7.267958 7.753961 8.591165 3.865488 2.753631 4.510361 5.804350 3.067639 2.486722 0.000000 9.160831 2.572791 4.605337 6.488709 3.875711 3.367312 3.490061 5.263485 5.600719 5.170790 2.161725 1.095488 2.142658 5.565167 6.462173 6.975003 6.059536 7.255495 7.676200 7.891844 7.372746 8.030280 4.300105 3.873623 4.745777 6.167002 2.443439 2.510671 1.775982 0.000000 6.830128 4.295902 2.673488 2.119877 4.507138 3.700910 5.846659 4.217500 3.087226 2.114500 6.080781 5.787113 4.392619 1.095202 5.196229 3.203632 3.368526 2.672791 5.258739 4.404403 4.575404 2.498685 6.264253 6.595138 3.073782 2.447329 5.749091 7.171996 6.475540 6.234142 0.000000 7.853015 2.937126 2.702526 2.119751 4.234162 3.146214 5.325528 4.517952 3.695262 2.168487 5.127306 4.608263 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2.775104 7.655993 6.663350 9.093655 7.207114 5.791041 4.163333 9.337463 8.706601 7.179328 3.578256 8.073578 5.325309 3.985438 2.181601 7.705433 6.435226 4.154829 1.104023 9.635799 9.688737 4.645334 3.635199 9.129162 10.431205 9.186487 9.091696 3.372611 4.569260 9.139466 4.342879 4.752828 4.570293 2.501721 3.105892 6.494929 3.798310 4.050482 5.250737 1.788306 0.000000 9.570067 7.473785 6.247030 3.473563 8.315767 7.418638 9.695533 7.844794 6.531681 5.178440 9.869202 9.411788 7.944749 4.140936 8.617124 6.042369 4.634871 2.189662 8.215087 7.004338 5.036112 1.106172 10.093264 10.438226 5.792739 4.882245 9.467114 10.960922 10.055980 9.723627 3.642149 4.891770 9.640715 5.161658 5.532105 4.817502 2.504627 2.508362 7.005479 4.498305 5.278456 6.046297 1.783547 1.796911 0.000000 0.3164169 0.1541669 0.1077463 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 260 260 260 260 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 83151 LenC2= 14316 LenP2D= 44566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.11D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 258 258 258 259 259 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1342.76971751734 -1342.85465458912 -0.084937071787 -1343.12279385049 -0.268139261364 -1343.15821262518 -0.035418774698 -1343.20679642345 -0.048583798266 -1343.21084260803 -0.004046184584 -1343.21138700529 -0.000544397252 -1343.21149563000 -0.000108624714 -1343.21150301670 -0.000007386702 -1343.21134737311 0.000155643588 -1343.21134737894 -0.000000005823 -1343.21134765033 -0.000000271396 -1343.21134794018 -0.000000289849 -1343.21134798771 -0.000000047526 -1343.21134799026 -0.000000002557 -1343.21134799044 -0.000000000176 -1343.21134799044 0.000000000000 -1343.21134799043 0.000000000007 -1343.21134799 18 1.339121175670e+03 -7.015257736271e+03 2.399144056790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367654. IVT= 247704 IEndB= 247704 NGot= 4160749568 MDV= 3450780215 LenX= 3450780215 LenY= 3450704698 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.14423389e-02 -4.53607701e-01 2.87050052e-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 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.040099584 0.022849463 0.004920450 0.063503205 -0.002483814 -0.011167256 0.022645564 0.023618476 -0.009798176 0.000252324 0.003890764 -0.003479880 -0.025105913 -0.012686122 0.007950553 -0.004039500 -0.006934868 0.005842957 0.000386243 -0.000593805 0.002733753 -0.025624718 -0.006069760 0.005617803 0.021235634 0.009175925 -0.004527818 -0.004528536 0.002325484 -0.013313211 -0.002411244 -0.000369806 -0.000776071 -0.003245270 0.003263838 0.008638939 -0.045240459 -0.010766830 0.006289863 -0.007443447 -0.000107254 -0.009184694 -0.009113611 -0.003540169 0.002842274 0.001327473 0.005229422 -0.000926422 0.010339680 0.002644680 -0.014785327 0.001647772 0.017187347 -0.001379756 0.017462663 -0.035387269 0.002082551 0.018935908 0.016729361 -0.007016348 0.014573277 -0.003653219 -0.001912429 -0.000951888 0.007402585 0.013138191 -0.006638084 0.000954557 0.003136952 -0.006363201 -0.004428844 -0.005489529 0.008854303 -0.005189564 0.003440068 0.002024792 0.007773455 -0.000662251 0.001690935 0.001673187 0.005652370 -0.002979758 -0.006156463 0.001064863 -0.001657068 -0.003850609 -0.007377697 0.005769066 -0.003957381 -0.001277661 0.000613757 0.005837218 0.002925634 -0.001765466 -0.012229737 0.007327854 -0.005757951 -0.001277148 0.001300098 0.004901383 0.003510058 -0.001622323 -0.010110387 -0.001437927 -0.001275678 -0.001230772 -0.011158613 0.007389095 0.005228163 -0.002886125 -0.005812026 0.002687539 -0.011800696 0.008929487 -0.002074518 0.004615601 -0.000327232 0.005412123 0.002170262 0.003930865 -0.001684631 0.005730593 -0.001431939 0.002508977 -0.004960569 -0.003978729 -0.006129795 -0.000089927 0.002860941 -0.001834630 0.002469278 -0.005278635 0.004029652 0.002964967 0.004785524 0.063503205 0.011420254 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1343.24114967884 -1343.24119477385 -0.000045095008 -1343.24115165035 0.000043123498 -1343.24114513341 0.000006516944 -1343.24115311401 -0.000007980601 -1343.24115318692 -0.000000072911 -1343.24115327441 -0.000000087490 -1343.24115328084 -0.000000006429 -1343.24115328126 -0.000000000420 -1343.24115328129 -0.000000000030 -1343.24115328128 0.000000000013 -1343.24115328 11 1.337451291408e+03 -6.938777017274e+03 2.361959528924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367654. IVT= 247704 IEndB= 247704 NGot= 4160749568 MDV= 3450780215 LenX= 3450780215 LenY= 3450704698 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.699897 -18.752434 -14.058680 -13.982970 -9.991772 -9.966429 -9.954051 -9.946378 -9.934346 -9.925758 -9.925401 -9.924443 -9.923870 -9.923397 -9.920315 -9.916640 -9.916523 -9.911949 -9.909366 -9.908241 -9.882700 -9.875059 -9.178921 -7.004659 -6.990894 -6.990707 -0.946456 -0.914977 -0.831783 -0.806890 -0.773903 -0.757384 -0.725038 -0.696720 -0.681482 -0.677359 -0.669421 -0.657605 -0.628732 -0.595148 -0.576462 -0.561076 -0.554037 -0.536436 -0.525049 -0.503539 -0.494259 -0.465322 -0.444103 -0.439070 -0.431317 -0.427437 -0.415808 -0.409402 -0.405220 -0.398179 -0.391902 -0.389270 -0.384870 -0.380757 -0.377968 -0.369458 -0.366430 -0.352113 -0.346681 -0.343961 -0.336222 -0.330281 -0.328792 -0.317946 -0.314906 -0.310922 -0.305737 -0.304805 -0.303626 -0.298914 -0.288513 -0.282216 -0.270733 -0.267022 -0.257345 -0.211868 -0.203452 -0.193244 -0.157115 -0.098947 -0.040161 -0.024381 -0.014386 0.034968 0.071663 0.074162 0.080951 0.086296 0.090956 0.095818 0.099714 0.101763 0.107265 0.113245 0.118727 0.125626 0.129793 0.135557 0.138357 0.142645 0.146332 0.151448 0.155965 0.158089 0.164210 0.165949 0.169974 0.171325 0.176885 0.177614 0.184799 0.186238 0.190121 0.190526 0.195512 0.201424 0.205793 0.208192 0.221362 0.222068 0.228358 0.237468 0.243668 0.250287 0.253211 0.260890 0.264300 0.267532 0.271329 0.275355 0.276825 0.289928 0.295748 0.300594 0.301981 0.306530 0.307065 0.316032 0.326022 0.332388 0.335994 0.339773 0.343363 0.350894 0.359099 0.363361 0.367850 0.373422 0.377853 0.382933 0.386416 0.390613 0.397624 0.398818 0.405673 0.411589 0.422972 0.429261 0.435801 0.443721 0.452589 0.458509 0.465011 0.472606 0.484053 0.487658 0.498402 0.499148 0.503611 0.511030 0.521100 0.529728 0.550473 0.566395 0.572008 0.584331 0.588384 0.598086 0.612634 0.618355 0.634521 0.641795 0.678660 0.691386 0.698457 0.710183 0.738392 0.761979 0.768089 0.793235 0.798443 0.811865 0.845929 0.856702 0.863219 0.870802 0.880495 0.888589 0.909638 0.918431 0.926635 0.951820 0.956110 0.959399 0.966336 0.973307 0.981013 0.989305 1.010557 1.027083 1.045846 1.053468 1.072435 1.085262 1.090089 1.099532 1.102403 1.106433 1.110381 1.126350 1.132404 1.139806 1.152093 1.168199 1.179474 1.185822 1.201790 1.223841 1.236668 1.261228 1.276460 1.283160 1.312007 1.335946 1.349302 1.380995 1.399793 1.422332 1.437809 1.527443 1.577096 1.760422 5.878178 5.912177 5.913831 8.823284 22.284638 22.456877 22.507964 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1.17427 0.81378 0.74565 0.48498 0.90623 0.90966 0.82138 -0.11205 -0.11247 0.21337 1.17431 0.81384 0.75965 0.32973 0.85060 0.92748 0.82112 0.00657 -0.09546 0.19199 1.17433 0.81411 0.73732 0.65574 0.76048 0.95938 0.91624 0.07442 0.21897 0.13150 1.17430 0.81427 0.72287 0.63445 0.86329 0.89429 0.89623 0.09054 0.15947 0.16206 1.17426 0.81416 0.72459 0.65444 0.89719 0.88240 0.90010 0.11919 0.16147 0.17012 1.17460 0.81378 0.78883 0.31888 0.85453 0.92988 0.68643 0.04888 0.09941 0.17272 1.17434 0.81419 0.73426 0.63296 0.80175 0.94745 0.88017 0.03364 0.22343 0.13444 1.17433 0.81399 0.74679 0.56259 0.93201 0.90922 0.78788 0.17166 0.06459 0.22789 1.17432 0.81410 0.74734 0.53516 0.92760 0.91088 0.79599 0.11288 0.05820 0.24919 1.17434 0.81423 0.73242 0.63332 0.88684 0.82776 0.91064 0.09844 0.11788 0.15260 1.17436 0.81426 0.73460 0.61309 0.90483 0.84136 0.87535 0.16642 0.05001 0.15585 1.17448 0.81396 0.74595 0.65899 0.78422 0.90845 0.84228 -0.02507 -0.02790 0.24301 1.17438 0.81408 0.75199 0.54649 0.88714 0.94499 0.77867 -0.04410 0.14071 0.22146 1.17426 0.81434 0.72734 0.67416 0.89247 0.91519 0.89552 0.17274 0.21587 0.18974 1.17427 0.81434 0.72746 0.67704 0.90903 0.86938 0.92421 0.21256 0.13411 0.23181 0.51218 0.25863 0.50928 0.26326 0.50928 0.22471 0.51403 0.25836 0.51247 0.26739 0.51376 0.27283 0.50637 0.26019 0.50889 0.24703 0.51755 0.26813 0.51271 0.25751 0.51132 0.22474 0.51384 0.23558 0.51448 0.22881 0.51324 0.29770 0.51767 0.27419 0.51299 0.29706 0.51128 0.23509 0.51253 0.28466 0.50941 0.26627 0.50932 0.28177 0.51282 0.28159 0.50911 0.26325 0.50936 0.28183 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 Cl O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.074524 -0.256021 -0.193320 -0.099896 0.210522 0.051461 -0.517145 0.155199 0.220163 -0.442495 -0.411764 -0.497908 0.112067 -0.376648 -0.390942 -0.325654 -0.348473 -0.330132 -0.118376 -0.215812 -0.671639 -0.674195 0.229196 0.227464 0.266011 0.227607 0.220133 0.213407 0.233438 0.244089 0.214314 0.229772 0.263934 0.250576 0.256716 0.189056 0.208146 0.189949 0.253631 0.202813 0.224315 0.208910 0.205594 0.227639 0.208818 0.00000 1.49148726e-01 -4.34587122e-01 3.05334762e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3791 -1.1046 0.7761 1.4022 -146.2070 -132.0686 -140.9731 18.2594 4.6912 -2.4000 -6.4574 7.6810 -1.2236 18.2594 4.6912 -2.4000 119.9432 -70.6911 -49.2402 4.2025 -63.4811 -4.5168 24.3612 -25.5550 -13.1605 6.9894 -8441.5924 -3976.6097 -509.8026 449.4010 271.4287 284.6151 -241.9430 210.7618 -226.1862 -2159.9751 -1501.9610 -788.3746 -82.5171 109.5169 82.9904 0 -1343.2411533 7.417E-9 1.255E-5 -4.800913,5.7106034,-0.9096904,13.5754021,3.4877589,-1.7843512 C01 [X(C18H23Cl1N2O1)] 0.1491487 -0.4345871 0.3053348 @ 0.000004447 -0.000004016 0.000004078 0.000012834 0.000002788 -0.000010415 -0.000008337 0.000009203 -0.000050113 -0.000016546 -0.000021585 -0.000046985 0.000014740 -0.000010780 0.000008392 -0.000014581 0.000004398 0.000004223 0.000004695 -0.000000984 -0.000005484 -0.000007861 0.000000901 0.000013087 0.000002595 0.000004273 0.000024144 0.000012147 0.000002892 0.000017082 0.000012809 0.000001324 -0.000018862 -0.000021647 0.000006348 0.000026438 -0.000011743 -0.000007884 -0.000019540 -0.000017971 0.000010544 0.000018471 0.000007282 -0.000008024 -0.000011546 -0.000005262 -0.000007256 -0.000013659 -0.000003346 0.000018448 0.000028271 0.000044939 0.000017607 0.000038569 -0.000008158 -0.000004643 0.000004500 0.000002738 0.000005752 0.000002104 0.000025875 -0.000008477 -0.000026199 -0.000010469 0.000029600 0.000002294 -0.000002480 -0.000004358 -0.000000178 0.000001280 0.000000754 0.000002133 -0.000005025 -0.000001270 0.000004070 -0.000004475 -0.000009422 0.000008963 -0.000000675 -0.000001518 -0.000003914 0.000001013 -0.000003556 -0.000004888 0.000011537 -0.000000684 -0.000012753 0.000004324 -0.000004136 -0.000009561 0.000003722 -0.000003729 -0.000002841 -0.000001781 -0.000005210 -0.000003886 -0.000001949 0.000000742 0.000001565 -0.000001984 -0.000000119 0.000006796 0.000019133 0.000005582 -0.000002160 -0.000007232 -0.000005322 -0.000004064 -0.000005385 0.000002032 0.000002104 -0.000005319 -0.000003658 -0.000001677 -0.000004239 -0.000003370 0.000007889 -0.000003413 -0.000002604 0.000001116 -0.000008465 0.000009934 0.000007194 -0.000000980 0.000008743 -0.000000610 0.000001056 -0.000007682 0.000004267 -0.000005014 -0.000001403 0.000007132 -0.000002829 -0.000010176 0.000004453 295.6583999999998 AuxInfo=1/0/N:21,22,17,18,11,7,12,20,16,14,10,15,19,5,8,9,13,6,1,4,3,2/E:(1,2)(3,4)/CRV:8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:45ClO1NNC3C3CC3C3CCCC3CC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s3s8;s3;s7;s11;s2s6s12;s4s10;s8;s9;s4;s4;s1s15;s16s19;s17;s18;s7;s7;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s17;s18;s18;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000029167 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H23ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.6583999999998 0 1 AuxInfo=1/0/N:21,22,17,18,11,7,12,20,16,14,10,15,19,5,8,9,13,6,1,4,3,2/E:(1,2)(3,4)/CRV:8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:45ClO1NNC3C3CC3C3CCCC3CC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s3s8;s3;s7;s11;s2s6s12;s4s10;s8;s9;s4;s4;s1s15;s16s19;s17;s18;s7;s7;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s17;s18;s18;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15360.inp" -scrdir="/scratch/" chk=000029167-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000029167 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000184 0.000052 0.082390 0.025461 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.744558e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1896.1250401519 274 632 274 85 85 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 45 45 45 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 0 295.6583999999998 AuxInfo=1/0/N:21,22,17,18,11,7,12,20,16,14,10,15,19,5,8,9,13,6,1,4,3,2/E:(1,2)(3,4)/CRV:8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:45ClO1NNC3C3CC3C3CCCC3CC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s3s8;s3;s7;s11;s2s6s12;s4s10;s8;s9;s4;s4;s1s15;s16s19;s17;s18;s7;s7;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s17;s18;s18;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.770070 0.000000 5.989076 3.029689 0.000000 8.992683 4.112348 3.799931 0.000000 5.410129 3.712538 2.311602 5.908293 0.000000 6.379586 2.424830 1.413921 4.682273 1.414038 0.000000 6.073638 4.318349 3.751687 7.165756 1.507234 2.565305 0.000000 4.104597 4.706247 2.306251 5.948825 1.435576 2.288597 2.670891 0.000000 4.614049 4.363782 1.393925 4.737032 2.317928 2.270153 3.801583 1.446929 0.000000 7.087111 3.008337 1.476826 2.480916 3.743824 2.585203 5.114379 3.737187 2.549241 0.000000 7.520240 3.714810 4.245668 7.066606 2.505969 2.862532 1.550484 3.883622 4.718273 5.357718 0.000000 8.278123 2.452697 3.879271 6.294046 2.891221 2.520256 2.563110 4.302908 4.742233 4.683129 1.548423 0.000000 7.806537 1.274986 2.571381 4.808578 2.538455 1.464320 3.044467 3.701960 3.692300 3.172758 2.580926 1.535351 0.000000 7.707529 3.455578 2.518936 1.479019 4.532266 3.413442 5.818529 4.543395 3.413972 1.550487 5.843901 5.277069 3.804589 0.000000 2.790002 6.120843 3.644764 7.139126 2.623630 3.697212 3.386757 1.423598 2.483271 4.998081 4.802084 5.489138 5.074283 5.736254 0.000000 4.114536 5.570383 2.546055 4.994712 3.668721 3.661360 5.101801 2.498714 1.416237 3.157060 6.104055 6.153524 5.042424 3.852735 2.895186 0.000000 10.119118 3.669418 4.471964 1.491708 6.353226 5.000749 7.420187 6.702271 5.651836 3.229419 7.031662 6.039758 4.673763 2.471636 8.011979 6.166853 0.000000 9.482703 5.492546 4.936693 1.485359 7.002051 5.896999 8.281220 6.877376 5.633837 3.730766 8.213575 7.581667 6.130230 2.487510 7.926189 5.622984 2.491506 0.000000 1.829509 6.981428 4.160237 7.264533 3.811482 4.624723 4.755068 2.410311 2.785207 5.278115 6.125870 6.699555 6.075558 5.955971 1.397398 2.452701 8.335433 7.874497 0.000000 2.793864 6.776199 3.763406 6.342306 4.239278 4.636963 5.478327 2.833476 2.419071 4.548751 6.694687 7.002302 6.088094 5.178547 2.482925 1.405758 7.545199 6.847053 1.425275 0.000000 11.247174 4.692852 5.617719 2.525721 7.591618 6.205012 8.668186 7.913517 6.786136 4.250273 8.284968 7.142208 5.808280 3.784847 9.219478 7.184074 1.540296 3.200138 9.470003 8.578953 0.000000 8.941016 6.478410 5.227302 2.522366 7.366493 6.419292 8.764447 6.941280 5.593852 4.100626 8.952360 8.436423 6.945097 3.164292 7.797033 5.196516 3.820704 1.540741 7.475987 6.278989 4.317969 0.000000 5.661710 5.270284 4.429148 7.821834 2.162587 3.403334 1.106795 2.902247 4.211121 5.842249 2.196032 3.518760 4.012701 6.408225 3.201237 5.369306 8.177415 8.815690 4.579569 5.506942 9.498271 9.226830 0.000000 6.250400 4.780437 4.283441 7.830567 2.156350 3.148914 1.111041 3.143030 4.289786 5.627433 2.187710 2.905524 3.540374 6.540139 3.696046 5.534135 8.050166 9.026599 5.045863 5.834962 9.186952 9.463320 1.773633 0.000000 7.942577 2.368581 2.100782 2.669804 4.072872 2.747348 5.278723 4.364841 3.364747 1.100043 5.317691 4.354414 2.853604 2.173252 5.704064 4.116035 2.911443 4.111532 6.123729 5.485439 3.748315 4.705192 6.148913 5.682427 0.000000 6.907010 4.011292 2.111360 2.764826 4.385156 3.413564 5.830281 4.070006 2.704928 1.103593 6.264964 5.629139 4.153813 2.182957 5.154750 2.835033 3.751652 3.815474 5.170112 4.218265 4.501510 3.795298 6.518096 6.243630 1.786889 0.000000 7.624248 3.859289 4.354077 6.821129 2.842252 3.097560 2.180815 4.079106 4.822618 5.389260 1.107371 2.178819 2.863370 5.581569 4.979829 6.154752 6.807599 7.834122 6.236066 6.755051 8.166315 8.624920 2.465911 3.089507 5.463797 6.356795 0.000000 8.173971 4.572629 5.319371 8.119180 3.460812 3.925684 2.191920 4.791377 5.742052 6.429288 1.105950 2.183987 3.524142 6.929315 5.547089 7.114205 7.996916 9.275786 6.919522 7.613986 9.210665 10.048320 2.580607 2.463024 6.324110 7.327478 1.781355 0.000000 8.472483 2.946106 4.283038 6.877744 3.255629 2.993530 2.838363 4.608624 5.088007 5.085894 2.186960 1.110834 2.146286 5.924606 5.727634 6.471566 6.605627 8.245181 6.940763 7.279153 7.552891 9.033394 3.871905 2.739801 4.640296 5.914018 3.096000 2.506316 0.000000 9.302419 2.574417 4.674948 6.510960 3.914163 3.401179 3.531263 5.313314 5.659947 5.260966 2.208114 1.104206 2.145255 5.647429 6.515087 7.055800 6.025031 7.769068 7.713889 7.968970 7.084815 8.784902 4.372677 3.903059 4.819972 6.272284 2.521284 2.544861 1.778509 0.000000 7.115904 4.400929 2.816154 2.124116 4.716515 3.856274 6.060184 4.436500 3.266930 2.180847 6.264703 5.939286 4.533684 1.105498 5.436266 3.391781 3.380160 2.519451 5.461597 4.597215 4.631369 2.767557 6.488591 6.838214 3.081625 2.483625 5.918404 7.364430 6.624895 6.391835 0.000000 7.973843 2.947408 2.698915 2.162234 4.255802 3.137557 5.353045 4.543213 3.702704 2.179976 5.147225 4.626323 3.276442 1.114858 5.790884 4.421725 2.596076 3.085173 6.223958 5.667506 4.098512 4.027339 5.920399 6.171686 2.558868 3.091038 4.757019 6.202113 5.418179 4.870409 1.785586 0.000000 2.927019 6.671235 4.508642 8.082466 2.979589 4.275722 3.236869 2.202403 3.486253 5.928252 4.719067 5.640535 5.517989 6.650845 1.093637 3.988657 8.869643 8.895076 2.174199 3.471987 10.110754 8.831844 2.776814 3.428583 6.554315 6.166679 4.942975 5.279281 5.829693 6.657974 6.390326 6.584482 0.000000 4.964823 5.758751 2.892852 4.427688 4.517060 4.218200 6.000928 3.499512 2.200509 2.960510 6.867011 6.734479 5.463029 3.533919 3.989317 1.094242 5.717361 4.928433 3.445770 2.171306 6.600132 4.318360 6.348770 6.444051 3.944271 2.340917 6.880952 7.915775 7.062955 7.560158 3.019206 4.331165 5.082686 0.000000 9.809444 2.615628 3.922778 2.112245 5.616079 4.221783 6.585023 6.140729 5.230655 2.856684 6.127013 5.031356 3.704484 2.499326 7.514525 5.962029 1.105433 3.401139 7.991483 7.342179 2.170723 4.624403 7.414315 7.156561 2.275325 3.583200 6.000587 7.057221 5.549228 5.006940 3.572225 2.402249 8.305431 5.674387 0.000000 10.625082 4.066491 5.096246 2.159195 6.775854 5.477462 7.734648 7.198672 6.249840 4.018844 7.193688 6.290183 5.050887 2.963796 8.492736 6.809937 1.118888 2.671803 8.866562 8.141943 2.188808 4.184176 8.419073 8.461048 3.802311 4.650900 6.818828 8.120316 6.984152 6.131712 3.732256 2.754030 9.299206 6.418677 1.778024 0.000000 10.557889 6.011863 5.842166 2.100538 7.927337 6.742921 9.169726 7.883643 6.634249 4.538803 8.997562 8.243573 6.809657 3.400130 8.974978 6.644065 2.541972 1.105227 8.939453 7.890406 2.760862 2.162529 9.757902 9.888617 4.714835 4.601224 8.630742 10.032268 8.877208 8.328840 3.596702 3.905780 9.941876 5.905342 3.615784 2.617226 0.000000 9.505825 5.663849 5.175709 2.164370 7.016460 5.999715 8.208885 6.932999 5.819976 4.189462 8.064063 7.575582 6.218087 2.713573 7.940956 5.880558 2.953340 1.119668 7.942710 7.021980 3.917627 2.189355 8.643968 9.054379 4.651776 4.459870 7.544286 9.105837 8.357625 7.704177 2.562852 2.973767 8.850594 5.317892 3.781842 2.733304 1.780796 0.000000 2.893301 7.726902 4.697455 6.846616 5.332206 5.676281 6.563966 3.926659 3.420690 5.281968 7.784943 8.077114 7.112406 5.818877 3.456452 2.174851 8.149589 7.179713 2.182426 1.093795 9.099541 6.390976 6.553219 6.898489 6.245942 4.784738 7.819282 8.703216 8.346084 9.033047 5.129414 6.417605 4.351737 2.507829 8.059611 8.760143 8.198842 7.387852 0.000000 11.716977 5.698374 6.341570 2.826265 8.404811 7.052635 9.542512 8.608037 7.403325 4.925777 9.202861 8.133191 6.767489 4.261538 9.855055 7.636450 2.208198 2.962664 9.986929 8.998687 1.105794 3.977118 10.318330 10.108110 4.600772 5.041512 9.012913 10.155994 8.590558 8.083657 4.918731 4.665580 10.788265 6.942994 3.107581 2.576946 2.192037 3.708501 9.415701 0.000000 10.962850 4.725542 5.414252 2.784714 7.461483 6.088911 8.591521 7.713193 6.541247 4.013162 8.344291 7.153329 5.785273 3.930331 8.996323 6.877451 2.182263 3.640840 9.197368 8.268469 1.104030 4.457159 9.470564 9.000709 3.423178 4.072137 8.358441 9.274880 7.423042 7.213883 4.781642 4.432209 9.911264 6.256848 2.513118 3.106006 3.340336 4.531127 8.760542 1.786316 0.000000 12.081879 4.819483 6.281005 3.476066 8.076215 6.667021 9.016813 8.560357 7.538309 5.013959 8.466415 7.225907 6.037260 4.599335 9.915883 8.069117 2.186227 4.162074 10.279167 9.471825 1.106123 5.377512 9.887780 9.507083 4.356344 5.386021 8.363545 9.310702 7.606418 7.014362 5.521316 4.708270 10.748803 7.560917 2.508543 2.507451 3.652669 4.731456 10.053441 1.785463 1.795545 0.000000 7.875623 6.347814 4.641154 2.827727 6.679462 5.887983 8.102227 6.108601 4.784416 3.747132 8.434177 8.073487 6.614333 2.920506 6.854346 4.262151 4.282301 2.205893 6.458766 5.259934 5.021480 1.106065 8.482940 8.810108 4.562118 3.401472 8.107971 9.538103 8.677096 8.529272 2.204327 3.807711 7.891776 3.415408 4.896645 4.673959 3.099874 2.575588 5.352329 4.862032 5.086125 6.080205 0.000000 9.175031 6.657813 5.405322 2.775104 7.655992 6.663350 9.093654 7.207113 5.791041 4.163333 9.337463 8.706601 7.179328 3.578256 8.073578 5.325310 3.985438 2.181601 7.705433 6.435225 4.154829 1.104022 9.635799 9.688737 4.645334 3.635199 9.129161 10.431204 9.186487 9.091696 3.372611 4.569259 9.139466 4.342879 4.752828 4.570292 2.501721 3.105892 6.494928 3.798309 4.050482 5.250737 1.788306 0.000000 9.570067 7.473786 6.247031 3.473564 8.315768 7.418639 9.695534 7.844795 6.531682 5.178440 9.869203 9.411789 7.944749 4.140937 8.617124 6.042370 4.634871 2.189663 8.215087 7.004338 5.036112 1.106173 10.093265 10.438226 5.792740 4.882245 9.467114 10.960922 10.055981 9.723627 3.642149 4.891770 9.640716 5.161658 5.532106 4.817502 2.504627 2.508362 7.005479 4.498305 5.278455 6.046297 1.783547 1.796910 0.000000 C18H23ClN2O 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 0 295.6583999999998 AuxInfo=1/0/N:21,22,17,18,11,7,12,20,16,14,10,15,19,5,8,9,13,6,1,4,3,2/E:(1,2)(3,4)/CRV:8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:45ClO1NNC3C3CC3C3CCCC3CC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s3s8;s3;s7;s11;s2s6s12;s4s10;s8;s9;s4;s4;s1s15;s16s19;s17;s18;s7;s7;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s17;s18;s18;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3164169 0.1541669 0.1077463 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= 16653 NPrTT= 83151 LenC2= 14316 LenP2D= 44566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.11D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 257 258 258 258 259 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1342.82663163738 -1342.86404749670 -0.037415859329 -1343.11778914123 -0.253741644523 -1343.14106429289 -0.023275151666 -1343.22964292534 -0.088578632442 -1343.23837675745 -0.008733832119 -1343.24064040695 -0.002263649497 -1343.24091441492 -0.000274007964 -1343.24092952180 -0.000015106889 -1343.24110940359 -0.000179881787 -1343.24111558349 -0.000006179897 -1343.24111047623 0.000005107255 -1343.24111721380 -0.000006737565 -1343.24111753777 -0.000000323970 -1343.24111754797 -0.000000010200 -1343.24111754858 -0.000000000607 -1343.24111754855 0.000000000029 -1343.24111754856 -0.000000000017 -1343.24111755 18 1.337451665980e+03 -6.938777808444e+03 2.361959984763e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247612 IEndB= 247612 NGot= 402653184 MDV= 402497563 LenX= 402497563 LenY= 402422046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652456 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 7.91D+02 1.50D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 3.58D+02 4.30D+00. 135 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 1.20D+00 1.54D-01. 135 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 9.19D-04 3.52D-03. 78 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 1.54D-07 2.46D-05. 9 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 1.33D-11 3.38D-07. 2 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 3.20D-15 8.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 629 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.071 -36.445 267.765 12.135 6.090 131.856 589.321 -102.591 487.644 40.418 15.417 223.151 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7107.700S Wed May 3 10:39:59 2017 -100.69988 -18.75243 -14.05869 -13.98294 -9.99178 -9.96642 -9.95406 -9.94638 -9.93435 -9.92575 -9.92540 -9.92444 -9.92387 -9.92339 -9.92031 -9.91663 -9.91651 -9.91195 -9.90937 -9.90823 -9.88269 -9.87505 -9.17891 -7.00465 -6.99088 -6.99069 -0.94646 -0.91498 -0.83177 -0.80688 -0.77390 -0.75738 -0.72504 -0.69672 -0.68147 -0.67736 -0.66942 -0.65760 -0.62873 -0.59515 -0.57646 -0.56108 -0.55403 -0.53644 -0.52505 -0.50353 -0.49426 -0.46532 -0.44410 -0.43907 -0.43131 -0.42744 -0.41581 -0.40940 -0.40522 -0.39818 -0.39190 -0.38926 -0.38487 -0.38076 -0.37796 -0.36946 -0.36643 -0.35211 -0.34668 -0.34396 -0.33621 -0.33028 -0.32879 -0.31794 -0.31490 -0.31092 -0.30573 -0.30480 -0.30362 -0.29891 -0.28851 -0.28221 -0.27073 -0.26702 -0.25734 -0.21187 -0.20345 -0.19324 -0.15709 -0.09895 -0.04016 -0.02438 -0.01438 0.03496 0.07167 0.07416 0.08096 0.08630 0.09097 0.09583 0.09972 0.10176 0.10726 0.11325 0.11875 0.12563 0.12980 0.13556 0.13836 0.14265 0.14633 0.15145 0.15597 0.15809 0.16422 0.16595 0.16998 0.17133 0.17689 0.17762 0.18480 0.18624 0.19013 0.19053 0.19551 0.20144 0.20579 0.20819 0.22136 0.22206 0.22837 0.23747 0.24368 0.25028 0.25326 0.26091 0.26432 0.26753 0.27133 0.27536 0.27688 0.28995 0.29574 0.30062 0.30198 0.30654 0.30707 0.31604 0.32603 0.33239 0.33597 0.33979 0.34332 0.35092 0.35910 0.36341 0.36784 0.37340 0.37788 0.38293 0.38644 0.39063 0.39766 0.39883 0.40566 0.41160 0.42300 0.42930 0.43582 0.44373 0.45260 0.45853 0.46498 0.47262 0.48405 0.48766 0.49838 0.49915 0.50360 0.51104 0.52108 0.52971 0.55046 0.56641 0.57196 0.58431 0.58838 0.59808 0.61262 0.61834 0.63452 0.64178 0.67866 0.69140 0.69844 0.71015 0.73840 0.76196 0.76807 0.79326 0.79845 0.81187 0.84591 0.85668 0.86322 0.87082 0.88050 0.88857 0.90964 0.91843 0.92662 0.95181 0.95610 0.95940 0.96634 0.97331 0.98105 0.98930 1.01055 1.02711 1.04589 1.05345 1.07242 1.08525 1.09009 1.09954 1.10242 1.10646 1.11037 1.12635 1.13241 1.13980 1.15208 1.16822 1.17948 1.18579 1.20180 1.22385 1.23670 1.26123 1.27644 1.28314 1.31197 1.33596 1.34929 1.38100 1.39979 1.42235 1.43783 1.52747 1.57710 1.76043 5.87817 5.91217 5.91382 8.82329 22.28464 22.45688 22.50797 22.53453 22.55104 22.56448 22.56786 22.56833 22.62432 22.63031 22.64504 22.64804 22.65852 22.66334 22.67979 22.69736 22.75342 22.81574 31.54411 31.55386 41.57230 217.72744 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 Cl O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.074501 -0.256055 -0.193110 -0.099981 0.210861 0.051089 -0.517110 0.155052 0.220001 -0.442412 -0.411777 -0.498029 0.112245 -0.376615 -0.390951 -0.325538 -0.348521 -0.330046 -0.118380 -0.215766 -0.671589 -0.674104 0.229187 0.227419 0.265994 0.227604 0.220144 0.213415 0.233475 0.244115 0.214312 0.229753 0.263870 0.250559 0.256703 0.189087 0.208115 0.189895 0.253614 0.202809 0.224305 0.208899 0.205555 0.227612 0.208794 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 Cl O N N C C C C C C C C C C C C C C C C C C -0.074501 -0.256055 -0.193110 -0.099981 0.210861 0.051089 -0.060504 0.155052 0.220001 0.051186 0.021782 -0.020439 0.112245 0.067450 -0.127081 -0.074979 0.097269 0.067964 -0.118380 0.037848 -0.035575 -0.032143 0.00000 -1.71788957e-01 3.81580527e-01 3.59045739e-01 3.07070577e+02 -3.64454626e+01 2.67764916e+02 1.21346701e+01 6.08977554e+00 1.31855613e+02 -9.3649 -4.8564 -0.2049 -0.0017 -0.0012 0.0014 16.6485 26.5284 34.0921 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4147 26.5056 34.0861 60.0323 63.9136 77.5473 83.8460 90.6682 117.4496 133.2222 155.4626 167.4794 197.3793 222.6076 238.2701 254.4734 262.2438 276.1156 295.4432 309.5057 314.5134 323.4046 364.2892 395.7972 408.3669 421.7478 431.1678 450.4230 465.8641 484.5143 535.6898 569.5958 576.3862 601.9387 620.5777 652.1422 666.5058 717.2107 745.9089 750.7288 774.3506 793.4548 799.9864 800.9402 804.2698 846.2688 857.9422 876.9200 896.6260 915.0969 937.6456 939.5875 990.2466 1002.2421 1033.1531 1045.6640 1051.8914 1052.9564 1062.4884 1072.3715 1079.1054 1084.1853 1101.3816 1122.8739 1139.6501 1141.2409 1169.1209 1188.4647 1208.9656 1220.4584 1237.3443 1250.7358 1259.7479 1278.7511 1285.8962 1294.0636 1303.8261 1315.0578 1325.2699 1335.7677 1349.2278 1362.7580 1367.1943 1380.1355 1384.0054 1385.4993 1391.2766 1400.6067 1428.0338 1442.0658 1447.2252 1459.5365 1461.3691 1463.5060 1468.3878 1470.6865 1473.8226 1474.4431 1480.6229 1482.9200 1489.2481 1494.4882 1520.7484 1561.4243 1575.9325 1616.0622 2856.1595 2868.5156 2910.7550 2953.4685 2968.7265 2978.2831 2981.7126 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