Gaussian 09 GINC-KIMIK2066 CBGUSER 000110882 EM64L-G09RevD.01 9-Aug-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 248.19469999999984 0 1 AuxInfo=1/0/N:19,20,17,18,16,15,12,10,9,11,6,5,14,8,7,4,13,2,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,14.3,15.3,17.3,20.1/rA:46O1NNCCCC3C3C3C3CCC3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s4;s6s7;s7;s8;;s11;s1s2s11;s3s12;s9;s10s15;s3;s3;s17;s18;s4;s5;s5;s6;s6;s2;s9;s11;s11;s12;s12;s10;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17162.inp" -scrdir="/scratch/" chk=000110882.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000110882 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 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 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 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 (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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 11 11 12 12 12 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 13 4 13 26 14 17 18 5 7 21 6 22 23 8 24 25 8 9 10 15 27 16 32 12 13 28 29 14 30 31 33 34 16 35 36 19 37 38 20 39 40 41 42 43 44 45 46 1.228 1.4392 1.3908 1.0166 1.4587 1.4637 1.4638 1.5412 1.4995 1.0956 1.5383 1.0952 1.0995 1.4961 1.0948 1.0935 1.4008 1.3857 1.3847 1.3964 1.0848 1.3964 1.0846 1.5286 1.5199 1.0962 1.0971 1.5297 1.0946 1.0994 1.0976 1.0949 1.4039 1.0866 1.0867 1.5194 1.0931 1.0973 1.5193 1.0948 1.0973 1.096 1.0943 1.0955 1.0961 1.0944 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 13 14 14 17 2 2 2 5 5 7 4 4 4 6 6 22 5 5 5 8 8 24 4 4 8 6 6 7 7 7 15 8 8 16 12 12 12 13 13 28 11 11 11 14 14 30 1 1 2 3 3 3 12 12 33 9 9 16 10 10 15 3 3 3 19 19 37 3 3 3 20 20 39 17 17 17 41 41 42 18 18 18 44 44 45 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 19 19 19 20 20 20 20 20 20 13 26 26 17 18 18 5 7 21 7 21 21 6 22 23 22 23 23 8 24 25 24 25 25 8 9 9 7 10 10 15 27 27 16 32 32 13 28 29 28 29 29 14 30 31 30 31 31 2 11 11 12 33 34 33 34 34 16 35 35 15 36 36 19 37 38 37 38 38 20 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 123.057 118.3109 118.6081 110.593 110.5951 110.3113 112.1011 111.814 109.9002 100.9407 110.1443 111.6898 106.751 113.6124 108.8087 112.0081 108.3889 107.1431 101.1205 111.2273 111.3573 110.1808 112.5589 110.1291 110.9651 128.0831 120.9381 110.9183 127.9519 121.0925 118.3404 121.1361 120.5233 118.2892 121.1835 120.5273 113.7724 110.543 109.8012 107.0615 107.7553 107.6783 112.2479 111.5879 107.8032 113.5015 107.1363 103.9559 124.8947 123.3068 111.7867 110.1952 111.556 111.9671 109.4111 106.1533 107.3652 120.6591 119.7538 119.5864 120.6764 119.751 119.572 111.1813 111.5058 111.9884 104.509 109.7996 107.5368 111.1874 110.5941 111.945 105.6526 109.5831 107.6282 109.5601 112.5137 111.7636 106.4481 107.2763 109.011 109.4519 112.5391 111.8699 106.3443 107.2103 109.1415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 26 26 26 4 4 26 26 17 17 17 18 18 18 14 14 14 18 18 18 14 14 14 17 17 17 2 2 2 7 7 7 21 21 21 2 2 5 5 21 21 4 4 4 22 22 22 23 23 23 5 5 24 24 25 25 4 4 9 9 4 4 8 8 6 6 7 7 7 7 27 27 8 8 32 32 13 13 13 28 28 28 29 29 29 12 12 28 28 29 29 11 11 11 30 30 30 31 31 31 9 9 35 35 3 3 3 37 37 37 38 38 38 3 3 3 39 39 39 40 40 40 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 4 4 4 4 4 4 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 5 7 21 5 7 21 1 11 1 11 12 33 34 12 33 34 19 37 38 19 37 38 20 39 40 20 39 40 6 22 23 6 22 23 6 22 23 8 9 8 9 8 9 8 24 25 8 24 25 8 24 25 7 10 7 10 7 10 6 10 6 10 15 27 15 27 16 32 16 32 16 35 16 35 15 36 15 36 14 30 31 14 30 31 14 30 31 1 2 1 2 1 2 3 33 34 3 33 34 3 33 34 10 36 10 36 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 -91.0808 156.3885 31.7597 87.1108 -25.4199 -150.0487 -0.0139 -178.7947 -178.2004 3.0188 -60.002 61.737 -177.9071 177.4962 -60.7647 59.5912 177.3335 61.1355 -59.4202 -59.9992 -176.1971 63.2471 -57.3369 -174.3871 65.601 179.997 62.9468 -57.0651 -90.0297 33.9346 153.1917 29.1129 153.0772 -87.6656 147.2679 -88.7678 30.4894 101.4537 -77.1899 -17.8957 163.4607 -134.9203 46.4361 -29.349 87.6211 -149.1288 -154.2967 -37.3265 85.9236 87.7078 -155.3221 -32.072 18.4555 -163.7767 -99.2792 78.4886 137.3737 -44.8585 -0.3371 -178.2818 178.4182 0.4735 178.6398 -1.1793 0.1166 -179.7026 -178.3253 1.6187 -0.7603 179.1836 -0.3968 179.9292 179.4235 -0.2505 0.4761 -179.7761 -179.4682 0.2796 -176.8394 54.463 -59.0826 62.6674 -66.0302 -179.5757 -55.9917 175.3107 61.7652 1.1915 179.995 123.6223 -57.5742 -120.7951 58.0084 -60.8956 176.1013 60.5374 66.7923 -56.2109 -171.7748 -179.0479 57.949 -57.6149 0.101 -179.6472 179.7756 0.0273 -167.0734 74.7269 -48.3092 -46.65 -164.8497 72.1142 68.4353 -49.7645 -172.8006 -166.0792 75.9063 -47.4013 -46.0537 -164.0683 72.6242 69.6356 -48.379 -171.6866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 276 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 46 46 46 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= 14878 NPrTT= 74418 LenC2= 12499 LenP2D= 38758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.97D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00193 0.00230 0.00322 0.00413 0.00476 0.00578 0.00692 0.00909 0.01009 0.01121 0.01412 0.01432 0.01678 0.01925 0.02076 0.02103 0.02108 0.02210 0.02218 0.02221 0.02709 0.03332 0.03356 0.03630 0.03776 0.04112 0.04334 0.04483 0.04787 0.04883 0.05136 0.05209 0.05525 0.05562 0.05578 0.05603 0.05660 0.05703 0.05727 0.05764 0.05832 0.06009 0.06506 0.07200 0.07831 0.08202 0.08395 0.09329 0.09558 0.09632 0.10072 0.10372 0.12331 0.12896 0.13037 0.13075 0.13555 0.14037 0.15930 0.15970 0.15998 0.15999 0.16003 0.16004 0.16007 0.16035 0.16143 0.16286 0.16578 0.18674 0.19845 0.20211 0.21721 0.21923 0.21997 0.22203 0.22474 0.22635 0.23272 0.24238 0.24570 0.25126 0.25595 0.27433 0.28187 0.28996 0.29964 0.29980 0.30497 0.30797 0.31078 0.31821 0.32900 0.33717 0.33890 0.33965 0.34000 0.34006 0.34117 0.34171 0.34174 0.34189 0.34210 0.34237 0.34246 0.34262 0.34322 0.34381 0.34414 0.34564 0.34682 0.34817 0.35011 0.35203 0.35282 0.35429 0.35559 0.36250 0.36778 0.38341 0.39936 0.40282 0.42003 0.42861 0.44723 0.44922 0.46158 0.46803 0.47417 0.49497 0.85294 RFO step: Lambda=-5.08347565D-08. 1 2 3 0.00312963 0.00000452 0.00000000 0.00000204 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 2.40444 2.79889 2.62162 1.93132 2.81208 2.81643 2.81283 2.96152 2.88298 2.08692 2.94836 2.08304 2.08887 2.88113 2.09494 2.08805 2.68127 2.66504 2.66578 2.67582 2.07146 2.67679 2.07192 2.91635 2.89078 2.09692 2.09488 2.91983 2.08871 2.09397 2.11556 2.09090 2.67769 2.07087 2.07139 2.91170 2.08743 2.11639 2.91225 2.08827 2.11689 2.09029 2.08883 2.08586 2.09048 2.08869 2.08667 2.13019 2.06635 2.08662 1.96328 1.96544 1.96387 1.99070 1.92990 1.83813 1.79673 1.92846 1.98459 1.85304 1.94434 1.89152 1.98314 1.91042 1.87971 1.80268 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-0.00098 -0.00082 -0.00107 -0.00103 -0.00079 -0.00104 -0.00100 -0.00008 -0.00010 -0.00005 -0.00007 -0.00171 -0.00171 -0.00148 -0.00160 -0.00161 -0.00138 -0.00151 -0.00152 -0.00129 0.00120 0.00122 0.00109 0.00109 0.00111 0.00098 0.00113 0.00114 0.00101 2.40445 2.79887 2.62156 1.93130 2.81199 2.81664 2.81292 2.96160 2.88296 2.08695 2.94835 2.08301 2.08884 2.88106 2.09497 2.08806 2.68120 2.66508 2.66581 2.67582 2.07147 2.67677 2.07192 2.91635 2.89090 2.09689 2.09487 2.91982 2.08875 2.09394 2.11565 2.09091 2.67769 2.07087 2.07140 2.91167 2.08742 2.11639 2.91223 2.08829 2.11696 2.09025 2.08883 2.08585 2.09046 2.08868 2.08667 2.12996 2.06643 2.08676 1.96330 1.96543 1.96355 1.99074 1.92970 1.83855 1.79679 1.92821 1.98450 1.85296 1.94425 1.89149 1.98315 1.91054 1.87977 1.80274 1.94668 1.95923 1.92908 1.96616 1.86185 1.93456 2.23863 2.10975 1.93199 2.25376 2.09740 2.07598 2.10405 2.10313 2.07931 2.10648 2.09739 1.95942 1.86317 1.93592 1.89694 1.93642 1.86772 1.95867 1.88070 1.92834 1.93944 1.89763 1.85652 2.12167 2.14415 2.01727 1.97369 1.94381 1.88213 1.90310 1.89883 1.85812 2.09965 2.09402 2.08950 2.10424 2.09142 2.08752 1.97187 1.88225 1.93813 1.89048 1.91858 1.85798 1.97471 1.87979 1.94062 1.89179 1.91598 1.85611 1.92648 1.95654 1.92029 1.87832 1.89492 1.88555 1.92775 1.95524 1.92067 1.87708 1.89731 1.88408 -1.60234 2.66600 0.51506 1.53050 -0.48434 -2.63528 -0.01355 3.11329 3.13689 -0.01945 -1.32674 0.82354 2.85620 2.71546 -1.41745 0.61521 2.69975 0.61098 -1.41845 -1.34145 2.85295 0.82353 -1.33203 2.86067 0.83358 2.71030 0.61981 -1.40728 -1.67855 0.48874 2.55370 0.41280 2.58010 -1.63813 2.53770 -1.57819 0.48676 1.86959 -1.24776 -0.26343 2.90241 -2.34976 0.81608 -0.41088 1.66123 -2.53352 -2.55380 -0.48168 1.60675 1.62732 -2.58375 -0.49532 0.25671 -2.89487 -1.82758 1.30403 2.37467 -0.77691 0.00535 -3.12728 3.12476 -0.00787 3.12586 -0.02440 0.01067 -3.13959 -3.13047 0.01588 0.00032 -3.13652 -0.00607 3.12914 -3.13899 -0.00379 0.00423 -3.13365 3.14110 0.00321 2.88547 0.74475 -1.27672 0.80854 -1.33218 2.92954 -1.22027 2.92220 0.90073 -0.64392 2.51263 1.41307 -1.71356 -2.82109 0.33546 -1.02569 3.08487 1.06501 1.08145 -1.09118 -3.11104 3.11901 0.94638 -1.07348 -0.00135 3.13654 -3.13657 0.00133 -3.12746 1.06206 -1.03654 -1.04342 -3.13709 1.04750 0.98006 -1.11361 3.07098 -3.11247 1.07861 -1.01753 -1.02887 -3.12098 1.06607 0.99169 -1.10041 3.08663 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.011507 0.003130 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.761929e-07 Optimization completed on the basis of negligible forces. -- 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 11 11 12 12 12 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 13 4 13 26 14 17 18 5 7 21 6 22 23 8 24 25 8 9 10 15 27 16 32 12 13 28 29 14 30 31 33 34 16 35 36 19 37 38 20 39 40 41 42 43 44 45 46 1.2724 1.4811 1.3873 1.022 1.4881 1.4904 1.4885 1.5672 1.5256 1.1044 1.5602 1.1023 1.1054 1.5246 1.1086 1.1049 1.4189 1.4103 1.4107 1.416 1.0962 1.4165 1.0964 1.5433 1.5297 1.1096 1.1086 1.5451 1.1053 1.1081 1.1195 1.1065 1.417 1.0959 1.0961 1.5408 1.1046 1.1199 1.5411 1.1051 1.1202 1.1061 1.1054 1.1038 1.1062 1.1053 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 13 14 14 17 2 2 2 5 5 7 4 4 4 6 6 22 5 5 5 8 8 24 4 4 8 6 6 7 7 7 15 8 8 16 12 12 12 13 13 28 11 11 11 14 14 30 1 1 2 3 3 3 12 12 33 9 9 16 10 10 15 3 3 3 19 19 37 3 3 3 20 20 39 17 17 17 41 41 42 18 18 18 44 44 45 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 19 19 19 20 20 20 20 20 20 13 26 26 17 18 18 5 7 21 7 21 21 6 22 23 22 23 23 8 24 25 24 25 25 8 9 9 7 10 10 15 27 27 16 32 32 13 28 29 28 29 29 14 30 31 30 31 31 2 11 11 12 33 34 33 34 34 16 35 35 15 36 36 19 37 38 37 38 38 20 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 122.0508 118.3931 119.5544 112.4879 112.6114 112.5217 114.0588 110.5752 105.3172 102.9448 110.4926 113.7084 106.1715 111.4022 108.3759 113.6253 109.4588 107.6997 103.2857 111.5415 112.2496 110.5333 112.649 106.6799 110.842 128.2676 120.876 110.694 129.1276 120.176 118.945 120.5548 120.4984 119.1344 120.6923 120.1727 112.2729 106.7471 110.9193 108.6788 110.9608 107.0052 112.2263 107.7548 110.4836 111.125 108.7256 106.3683 121.5687 122.8471 115.5781 113.0831 111.3658 107.8443 109.0326 108.801 106.4651 120.3039 119.977 119.718 120.5621 119.8318 119.6058 112.9846 107.8462 111.0559 108.3011 109.921 106.4599 113.1293 107.7144 111.1926 108.3941 109.7786 106.3438 110.3751 112.1183 110.0174 107.6126 108.5662 108.0393 110.4611 112.0162 110.0458 107.55 108.7086 107.9497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 26 26 26 4 4 26 26 17 17 17 18 18 18 14 14 14 18 18 18 14 14 14 17 17 17 2 2 2 7 7 7 21 21 21 2 2 5 5 21 21 4 4 4 22 22 22 23 23 23 5 5 24 24 25 25 4 4 9 9 4 4 8 8 6 6 7 7 7 7 27 27 8 8 32 32 13 13 13 28 28 28 29 29 29 12 12 28 28 29 29 11 11 11 30 30 30 31 31 31 9 9 35 35 3 3 3 37 37 37 38 38 38 3 3 3 39 39 39 40 40 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 4 4 4 4 4 4 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 5 7 21 5 7 21 1 11 1 11 12 33 34 12 33 34 19 37 38 19 37 38 20 39 40 20 39 40 6 22 23 6 22 23 6 22 23 8 9 8 9 8 9 8 24 25 8 24 25 8 24 25 7 10 7 10 7 10 6 10 6 10 15 27 15 27 16 32 16 32 16 35 16 35 15 36 15 36 14 30 31 14 30 31 14 30 31 1 2 1 2 1 2 3 33 34 3 33 34 3 33 34 10 36 10 36 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 -92.1288 152.427 29.1897 87.3989 -28.0453 -151.2826 -0.7651 178.3668 179.7125 -1.1556 -76.0461 47.1411 163.607 155.529 -81.2838 35.1821 154.7324 35.0698 -81.2201 -76.7957 163.5417 47.2518 -76.3713 163.8502 47.7029 155.2214 35.443 -80.7043 -96.1747 28.0075 146.3207 23.6619 147.844 -93.8428 145.4206 -90.3972 27.916 107.1074 -71.505 -15.1069 166.2807 -134.6624 46.7252 -23.5449 95.1843 -145.1529 -146.334 -27.6048 92.0579 93.2359 -148.0349 -28.3722 14.7014 -165.8659 -104.7252 74.7075 136.0398 -44.5275 0.3193 -179.1716 179.05 -0.441 179.0958 -1.3947 0.6068 -179.8837 -179.3762 0.8985 0.0099 -179.7153 -0.3501 179.2852 -179.8599 -0.2246 0.2436 -179.5453 179.9703 0.1814 165.312 42.6526 -73.1638 46.3218 -76.3376 167.846 -69.909 167.4316 51.6152 -36.7782 144.1022 81.0719 -98.0478 -161.5343 19.3461 -58.7232 176.8086 61.0766 62.0097 -62.4585 -178.1906 178.7515 54.2833 -61.4487 -0.0729 179.7165 -179.7091 0.0802 -179.0925 60.9495 -59.3042 -59.692 -179.65 60.0963 56.2396 -63.7184 176.0279 -178.4007 61.7298 -58.3629 -59.0125 -178.8821 61.0252 56.7552 -63.1143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:19,20,17,18,16,15,12,10,9,11,6,5,14,8,7,4,13,2,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,14.3,15.3,17.3,20.1/rA:46O1NNCCCC3C3C3C3CCC3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s4;s6s7;s7;s8;;s11;s1s2s11;s3s12;s9;s10s15;s3;s3;s17;s18;s4;s5;s5;s6;s6;s2;s9;s11;s11;s12;s12;s10;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322994 0.000000 5.018396 5.221593 0.000000 2.885207 1.439186 6.619673 0.000000 3.583124 2.472970 7.134353 1.541191 0.000000 4.896523 3.214174 7.675647 2.471520 1.538346 0.000000 4.287855 2.433843 7.541607 1.499498 2.345418 2.386848 0.000000 5.221070 3.258734 8.091764 2.390399 2.343601 1.496054 1.400842 0.000000 4.995872 3.267279 8.121884 2.594623 3.694451 3.700681 1.385734 2.424582 0.000000 6.545473 4.485593 9.121193 3.704260 3.691675 2.589158 2.425553 1.384725 2.828383 0.000000 2.422367 2.411171 2.968889 3.789260 4.598109 5.357872 4.785446 5.573076 5.353327 6.712318 0.000000 2.835118 3.777942 2.451217 5.034272 5.763403 6.691923 6.168906 7.006998 6.703199 8.193939 1.528589 0.000000 1.227964 1.390815 4.392817 2.487832 3.343090 4.370064 3.723028 4.603281 4.432564 5.865157 1.519930 2.553405 0.000000 4.350722 4.949704 1.458726 6.313041 7.052957 7.803483 7.296955 8.075249 7.736581 9.159325 2.539120 1.529687 3.908045 0.000000 6.365381 4.486014 9.154826 3.826969 4.659158 4.251514 2.388999 2.768941 1.396392 2.433347 6.532546 7.939230 5.730377 8.867479 0.000000 7.027963 4.980833 9.609901 4.256040 4.658031 3.821525 2.770138 2.387496 2.433138 1.396391 7.127777 8.604983 6.336804 9.515888 1.403898 0.000000 5.078937 5.573017 1.463722 6.853329 7.088244 7.704263 7.937841 8.370601 8.714471 9.489919 3.527080 2.868743 4.663969 2.402573 9.802503 10.152984 0.000000 6.435920 6.527191 1.463768 7.950762 8.500793 8.929259 8.760131 9.282220 9.245046 10.214068 4.296932 3.758673 5.777274 2.402642 10.188217 10.636859 2.402613 0.000000 6.155024 6.278000 2.461341 7.508975 7.524568 7.899214 8.484393 8.685343 9.354816 9.712329 4.549467 4.241440 5.616739 3.757184 10.324450 10.486341 1.519402 2.881190 0.000000 6.867004 6.711141 2.461408 8.147668 8.910224 9.258501 8.765649 9.373501 9.032999 10.182964 4.579909 4.250126 6.096842 2.857296 9.877102 10.416733 3.759746 1.519329 4.277769 0.000000 2.604606 2.084444 7.016160 1.095568 2.176812 3.369762 2.159412 3.227240 2.882419 4.464042 4.093330 5.118754 2.643245 6.503411 4.208389 4.845439 7.232366 8.378349 8.049936 8.571056 0.000000 3.281196 2.630933 6.563600 2.219628 1.095154 2.197392 3.307052 3.298084 4.642872 4.628196 4.279636 5.287633 3.128639 6.573230 5.662276 5.656192 6.330737 7.958072 6.722678 8.535961 2.752564 0.000000 4.053264 3.358301 8.073158 2.162576 1.099468 2.154639 2.807026 2.801085 4.021205 4.015063 5.473520 6.527081 4.092924 7.899518 4.933778 4.931495 7.964221 9.470602 8.448270 9.899520 2.337213 1.765792 0.000000 5.028256 3.215172 7.041770 2.958688 2.187419 1.094839 2.972759 2.137048 4.228381 3.037762 5.031104 6.386071 4.318230 7.347911 4.742249 4.265149 7.063970 8.223622 7.107202 8.584879 3.983526 2.433967 3.044798 0.000000 5.736835 4.255584 8.607170 3.385709 2.188009 1.093466 3.242211 2.165412 4.478598 2.881995 6.368822 7.646742 5.337199 8.783194 4.855920 4.212726 8.522744 9.865913 8.626729 10.262175 4.131684 2.725666 2.353488 1.793968 0.000000 3.203806 1.016566 5.013001 2.119520 2.994491 3.267024 2.575148 3.187160 3.295712 4.234804 2.496919 4.010798 2.078876 4.927710 4.311919 4.700775 5.509687 6.200297 6.062439 6.274207 2.953513 3.181988 3.991120 3.008938 4.355690 0.000000 4.728324 3.360069 7.970877 2.882628 4.234014 4.542501 2.156730 3.413053 1.084761 3.913117 5.155946 6.374213 4.269496 7.404399 2.159923 3.417774 8.644109 9.077058 9.438211 8.789707 2.850123 5.086999 4.525284 5.043706 5.369858 3.517212 0.000000 3.110004 2.621792 2.667740 4.006865 4.535092 5.068410 4.921960 5.451243 5.645103 6.547202 1.096235 2.171256 2.118877 2.817064 6.712600 7.106997 3.089955 3.986327 3.804851 4.429565 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7.218019 8.176190 7.555054 8.220058 0.000000 3.338914 2.655736 6.672499 2.220773 1.102295 2.242258 3.345013 3.354023 4.700024 4.717402 4.329500 5.606918 3.190461 6.748593 5.749573 5.754867 7.005819 7.764942 6.815425 7.625296 2.772898 0.000000 3.957806 3.411503 8.079218 2.184059 1.105381 2.192063 2.935305 2.942035 4.191908 4.201129 5.510215 6.621015 4.101451 7.953759 5.148756 5.150491 8.324978 9.280014 8.238342 9.209777 2.356514 1.782642 0.000000 5.246715 3.467513 7.930249 3.063854 2.221120 1.108595 3.061318 2.176961 4.337866 3.088144 5.423222 6.910506 4.600829 7.913456 4.853944 4.351413 8.622570 8.752859 8.511228 8.183407 4.085533 2.457809 3.070437 0.000000 5.817623 4.410422 9.223977 3.416201 2.227254 1.104949 3.280275 2.200652 4.539885 2.951911 6.628250 8.004684 5.503353 9.172162 4.940800 4.299210 9.732820 10.187389 9.562879 9.765489 4.159796 2.828067 2.400834 1.775689 0.000000 3.230179 1.022008 5.514663 2.162814 3.087156 3.449583 2.616847 3.306376 3.287836 4.366048 2.598720 3.968270 2.089928 5.052983 4.348270 4.795444 6.403564 6.449739 6.833962 6.029391 2.953765 3.194057 4.072777 3.306835 4.551203 0.000000 4.600106 3.318666 8.093735 2.923549 4.325688 4.603127 2.182255 3.455395 1.096171 3.947877 5.127267 5.806230 4.175761 7.176278 2.186797 3.452704 8.786067 9.196488 9.478669 8.980467 2.925793 5.131420 4.673910 5.167203 5.430829 3.458249 0.000000 2.920750 3.034762 2.543326 4.371012 4.877226 5.745537 5.486104 6.161603 6.190917 7.365683 1.109644 2.144730 2.158394 2.658146 7.390671 7.906851 3.378669 3.617944 3.789219 3.657785 4.662891 4.264510 5.700040 5.420702 6.705042 3.120080 6.043003 0.000000 3.340542 2.563185 3.534198 4.038600 4.971605 5.588525 4.748058 5.566404 5.122647 6.579654 1.108560 2.198241 2.186841 2.910106 6.208240 6.855840 4.650029 4.393765 5.396384 4.091862 4.429341 4.720866 5.882908 5.302138 6.664666 2.261106 4.899995 1.783179 0.000000 2.510475 3.986722 2.827963 5.049064 5.922614 7.136794 6.245849 7.309875 6.631083 8.547088 2.154918 1.105296 2.640503 2.200007 7.975007 8.833577 2.920560 4.273369 3.945955 5.018408 4.769190 5.514415 6.426430 7.161431 8.073757 4.471690 6.091056 2.559105 3.080401 0.000000 3.302679 3.902670 3.466908 5.089081 6.283098 7.263167 5.928245 7.096690 5.981424 8.151095 2.192337 1.108081 2.921377 2.171287 7.201215 8.190248 4.115596 4.611617 5.343200 5.017800 4.920629 6.109313 6.906647 7.267068 8.300267 4.110170 5.320724 3.070671 2.495808 1.771955 0.000000 7.415768 5.429526 10.554238 4.608781 4.335192 2.942269 3.450736 2.184271 3.948108 1.096412 7.720499 9.075063 6.796076 10.208750 3.453376 2.183976 11.357026 11.382082 11.471390 10.704368 5.434612 5.167494 4.695901 3.215065 2.915931 5.157547 5.044276 8.048393 7.363818 9.414442 9.088908 0.000000 4.978610 5.872706 2.163691 7.172704 8.109568 9.113043 8.154046 9.186236 8.349930 10.287317 3.521328 2.183761 4.721425 1.119505 9.549753 10.446226 2.666709 2.938204 4.180741 3.891702 7.062589 7.666737 8.765038 8.934213 10.124212 5.990905 7.756141 3.713156 3.886965 2.550156 2.461500 11.140671 0.000000 4.970445 5.135661 2.108967 6.575634 7.489366 8.241462 7.378364 8.270808 7.593149 9.266004 2.805015 2.171069 4.276938 1.106457 8.667961 9.441143 3.396315 2.527640 4.622382 2.726773 6.731974 7.075563 8.313871 7.908412 9.293116 4.969173 7.151067 2.964900 2.710200 3.099848 2.498735 10.054678 1.783171 0.000000 7.013330 5.335857 10.214093 4.810653 5.820520 5.428872 3.430540 3.919619 2.180952 3.449649 7.253197 8.062056 6.444116 9.296467 1.095859 2.179052 11.065601 11.153098 11.730013 10.682039 5.095998 6.772700 6.144564 5.930865 6.023439 5.136582 2.519861 8.095679 6.776194 8.487093 7.544432 4.352873 9.918724 9.069618 0.000000 8.118036 6.130569 11.269561 5.421686 5.819456 4.818093 3.909618 3.432302 3.446409 2.180079 8.311123 9.437240 7.465184 10.606809 2.178065 1.096134 12.167066 12.108466 12.577397 11.439530 6.027117 6.781575 6.148337 5.197497 5.081883 5.797040 4.353796 8.915554 7.800923 9.875164 9.154108 2.512844 11.403209 10.342988 2.501748 0.000000 4.091137 5.673985 2.109627 6.737540 7.277206 8.511559 8.057695 8.958745 8.613643 10.254419 3.602650 2.721028 4.323904 2.525946 9.956164 10.699755 1.104623 3.394788 2.159440 4.624415 6.518952 6.606702 7.753943 8.397872 9.365117 6.101283 8.160586 3.323653 4.512373 2.134401 3.592367 11.021821 2.613318 3.603904 10.534256 11.751627 0.000000 5.798901 7.129807 2.162158 8.317561 8.838610 9.966162 9.571667 10.425459 10.090430 11.675412 4.821918 3.886274 5.846887 2.933474 11.379784 12.108604 1.119945 2.664187 2.191868 4.179706 8.194303 8.112854 9.395078 9.719937 10.839421 7.390840 9.636251 4.407004 5.507020 3.652462 4.669557 12.410348 2.719747 3.777950 11.922265 13.129154 1.782001 0.000000 6.628653 7.205836 2.106594 8.542547 8.889441 9.691379 9.642243 10.237768 10.265214 11.374711 4.922753 4.624570 6.225241 3.393838 11.402043 11.912887 2.526063 1.105067 2.728572 2.161233 8.756717 8.083695 9.659982 9.167212 10.567074 7.149907 10.022689 4.178750 5.239713 4.896245 5.514270 11.960548 3.782337 3.603437 12.014007 12.859602 3.601764 2.615139 0.000000 6.775498 7.290860 2.162408 8.707815 9.346685 10.144605 9.677506 10.438994 10.064209 11.501107 4.853308 4.188512 6.298805 2.669444 11.164635 11.833449 2.931648 1.120209 3.888289 2.190478 8.859570 8.699849 10.142498 9.687139 11.117886 7.174299 9.679550 4.470252 4.995010 4.661723 4.793385 12.190730 2.725378 2.622210 11.631873 12.745891 3.775312 2.711254 1.781217 0.000000 5.689134 7.225089 3.477421 8.153270 8.249464 9.450784 9.580510 10.233732 10.389660 11.582189 5.412835 5.002361 5.998003 4.618349 11.722527 12.264082 2.187328 4.139804 1.106135 5.363886 8.027002 7.345967 8.653688 9.226597 10.137134 7.650163 10.107513 4.700187 6.312001 4.451395 5.995503 12.193288 4.807732 5.526005 12.435434 13.326377 2.498615 2.508990 3.620581 4.699698 0.000000 6.157969 7.177613 2.830735 8.288819 8.370910 9.352387 9.596377 10.134343 10.415236 11.402658 5.194889 5.007621 6.097217 4.276295 11.655518 12.104950 2.208721 2.937214 1.105360 3.958231 8.387354 7.434395 8.967574 8.930609 10.090682 7.370992 10.222129 4.299287 5.861717 4.837396 6.056225 11.948106 4.675388 4.903673 12.379489 13.119382 3.099048 2.582915 2.155494 3.674825 1.784733 0.000000 4.571463 5.738778 2.785397 6.707236 6.724544 7.814527 8.091306 8.635649 8.985082 9.959878 4.083533 4.136475 4.651993 3.978344 10.266127 10.702502 2.181005 3.622181 1.103791 4.450471 6.753739 5.787050 7.248755 7.510200 8.522110 6.087367 8.827677 3.197619 4.937682 3.782593 5.230125 10.523295 4.569918 4.749873 11.038585 11.748191 2.494692 3.107105 3.310186 4.508235 1.794265 1.787687 0.000000 7.586469 7.414355 3.478057 8.851102 9.285156 9.736492 9.630831 10.100884 10.122419 11.014550 5.336819 5.373711 6.793886 4.142980 11.036666 11.452738 4.620743 2.188751 5.009441 1.106232 9.298843 8.613558 10.232026 9.041545 10.669513 7.014561 9.976870 4.746471 5.121205 6.076821 6.028820 11.532250 4.711121 3.626350 11.576818 12.269449 5.526736 4.806039 2.497434 2.511797 6.016870 4.462298 5.258732 0.000000 6.299397 5.964937 2.836770 7.437613 8.076940 8.543450 8.130783 8.722590 8.498530 9.614620 3.900486 3.975093 5.398856 2.938702 9.413556 9.932244 4.283573 2.207646 5.019740 1.105286 7.865370 7.548858 9.036582 7.945896 9.550697 5.529977 8.293398 3.582218 3.515334 4.861523 4.484107 10.228204 3.675803 2.154797 9.899006 10.756495 4.909934 4.671218 3.099547 2.575679 6.077743 4.851203 5.093440 1.784037 0.000000 6.155286 5.902977 2.780568 7.282687 7.582625 8.050850 8.136524 8.534455 8.783132 9.521690 4.017646 4.440487 5.341070 3.607824 9.747018 10.084993 3.983741 2.181940 4.151169 1.104216 7.779107 6.865920 8.524643 7.360220 8.952391 5.552195 8.732974 3.243110 3.903586 5.083263 5.258674 10.013927 4.500830 3.294404 10.397365 10.951674 4.749618 4.573564 2.503382 3.107174 5.246768 3.792734 4.050021 1.796291 1.786955 0.000000 0.6999064 0.1134952 0.1104685 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= 242 242 242 242 242 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 14878 NPrTT= 74418 LenC2= 12343 LenP2D= 38143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.57D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 240 240 240 240 240 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -846.516898197830 -846.575036034144 -0.058137836314 -846.835775522538 -0.260739488393 -844.588167640776 2.247607881762 -846.679793687365 -2.091626046589 -846.967870602250 -0.288076914886 -846.976677843868 -0.008807241617 -846.977093436110 -0.000415592242 -846.977398010115 -0.000304574005 -846.977403341647 -0.000005331533 -846.977243146411 0.000160195237 -846.977246562736 -0.000003416326 -846.977245182855 0.000001379881 -846.977246859306 -0.000001676451 -846.977246908982 -0.000000049676 -846.977246909648 -0.000000000666 -846.977246909769 -0.000000000121 -846.977246909798 -0.000000000030 -846.977246910 18 8.439376971474e+02 -5.004541408276e+03 1.796550329832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212178 IEndB= 212178 NGot= 402653184 MDV= 402521403 LenX= 402521403 LenY= 402457458 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. -4.18453840e-02 -8.75249508e-01 -9.06845506e-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 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 0.007467174 0.044369757 0.032216483 -0.014228222 -0.003759497 0.007202375 -0.001225035 -0.002537975 -0.003602639 0.011310430 0.014356132 -0.001049309 -0.001922883 0.019632944 -0.005024313 0.000365189 0.004667614 0.004395195 -0.001977849 -0.000324099 0.002013302 -0.002355070 0.001563342 -0.007122031 -0.002064595 -0.004794611 0.009042332 0.007004717 -0.003162737 -0.006738992 -0.002651525 0.004626559 -0.002944842 0.005792269 -0.001966411 0.016213604 -0.003105865 -0.041545414 -0.027698927 0.018876212 0.009182800 0.004074867 0.007182884 -0.010336827 0.002726075 0.007969410 -0.009694203 0.000728988 0.009343238 0.002260761 -0.017606192 0.008078806 -0.016022052 -0.007224169 -0.007465239 0.006608909 -0.009680495 -0.007465251 -0.011102434 0.003145326 -0.005596678 0.001239290 0.006033115 -0.006020841 0.002196618 0.002467976 0.002731343 0.003411773 0.002384360 -0.003887230 -0.000159474 -0.008297992 0.001849369 0.002758002 -0.007376074 -0.000658434 -0.003883247 -0.001830451 -0.002976700 -0.000856194 0.007030821 -0.004750406 -0.004238770 -0.007006388 -0.001223429 -0.007989311 -0.000301920 -0.000412556 0.003983669 -0.003475896 0.001417284 0.000730443 0.006016646 0.003038570 0.001465163 -0.006968347 -0.012106142 0.004756215 0.008075171 -0.001413590 -0.007240565 -0.002218955 0.002877530 -0.004744223 0.003398830 0.004939945 -0.004161968 -0.001481680 0.005944274 0.000737256 0.008016685 -0.011324369 0.006185838 0.007668601 0.000075072 0.005298096 -0.006230113 -0.013260429 0.005780742 0.005298745 -0.000318426 0.006511501 -0.002794394 -0.004569887 -0.003564171 -0.003377522 0.004211498 -0.004401923 -0.000637123 -0.004581790 -0.004914014 -0.002454909 0.001175977 -0.001513481 0.006281481 0.005911252 0.000590180 -0.001287303 0.044369757 0.008979386 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -846.999690514376 -846.999699599457 -0.000009085080 -846.999699491997 0.000000107460 -846.999699645054 -0.000000153057 -846.999699662106 -0.000000017052 -846.999699665470 -0.000000003364 -846.999699665715 -0.000000000246 -846.999699665701 0.000000000015 -846.999699666 8 8.425510932789e+02 -4.953055624107e+03 1.771789132973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212178 IEndB= 212178 NGot= 402653184 MDV= 402521403 LenX= 402521403 LenY= 402457458 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.718496 -14.016514 -13.980163 -9.986654 -9.937740 -9.913744 -9.912146 -9.911969 -9.910406 -9.909026 -9.908526 -9.907737 -9.907198 -9.906502 -9.901805 -9.894087 -9.892908 -9.885798 -9.880507 -9.875663 -0.930898 -0.837331 -0.827619 -0.786481 -0.732979 -0.707673 -0.685381 -0.680232 -0.656570 -0.647722 -0.630747 -0.604146 -0.555076 -0.553328 -0.547346 -0.526194 -0.522615 -0.514565 -0.490162 -0.465483 -0.432391 -0.431208 -0.423117 -0.418371 -0.412570 -0.400578 -0.395440 -0.390040 -0.383237 -0.375734 -0.371433 -0.367645 -0.361995 -0.347951 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57.406300 57.409400 57.411733 57.386813 57.408051 57.385043 57.389667 57.390160 57.380335 57.386274 57.382184 57.385333 80.073625 80.072669 105.844451 8.425510932789D+02 PT8561.700S Wed Aug 9 19:14:50 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 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 -0.235543 -0.385111 -0.056145 -0.216818 -0.476666 -0.594455 0.263311 0.301022 -0.442119 -0.432955 -0.560889 -0.455385 0.224480 -0.376679 -0.238026 -0.231657 -0.324626 -0.308477 -0.743803 -0.749669 0.283113 0.241611 0.229635 0.235330 0.238043 0.315490 0.259593 0.254434 0.224874 0.239686 0.226059 0.250072 0.198007 0.218672 0.231678 0.231222 0.225058 0.188408 0.226671 0.177470 0.217158 0.223306 0.229248 0.219099 0.225900 0.230374 0.00000 -9.91374 -9.91215 -9.91197 -9.91041 -9.90903 -9.90853 -9.90774 -9.90720 -9.90650 -9.90180 -9.89409 -9.89291 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.71850 -14.01651 -13.98016 -9.98665 -9.93774 -9.91374 -9.91215 -9.91197 -9.91041 -9.90903 -9.90853 -9.90774 -9.90720 -9.90650 -9.90180 -9.89409 -9.89291 -9.88580 -9.88051 -9.87566 -0.93090 -0.83733 -0.82762 -0.78648 -0.73298 -0.70767 -0.68538 -0.68023 -0.65657 -0.64772 -0.63075 -0.60415 -0.55508 -0.55333 -0.54735 -0.52619 -0.52262 -0.51457 -0.49016 -0.46548 -0.43239 -0.43121 -0.42312 -0.41837 -0.41257 -0.40058 -0.39544 -0.39004 -0.38324 -0.37573 -0.37143 -0.36765 -0.36199 -0.34795 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5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13251 0.85921 0.97134 0.85830 1.29865 1.03569 1.04538 0.46455 0.22794 0.39148 1.15921 0.83106 0.82754 0.71837 0.96059 0.98109 1.15726 0.10864 0.17303 0.48125 1.15942 0.83090 0.82891 0.76886 1.06989 0.89496 1.03717 0.26850 0.04706 0.21503 1.17434 0.81403 0.72854 0.63091 0.79655 0.88462 0.91791 -0.00789 0.09924 0.15395 1.17432 0.81418 0.72523 0.63855 0.90635 0.89467 0.85024 0.19989 0.15252 0.11041 1.17426 0.81421 0.72194 0.65863 0.89134 0.88634 0.89651 0.20701 0.17625 0.14614 1.17438 0.81381 0.75070 0.44847 0.85971 0.81400 0.91987 -0.01610 0.12279 -0.13311 1.17442 0.81385 0.75712 0.41585 0.87410 0.81151 0.89238 -0.03612 0.09893 -0.08395 1.17438 0.81403 0.75135 0.55656 0.87349 0.81168 0.92872 0.16102 0.17458 0.17616 1.17437 0.81407 0.74956 0.55697 0.87749 0.81726 0.92372 0.15521 0.17833 0.16269 1.17424 0.81416 0.72261 0.66382 0.88203 0.88433 0.91820 0.11829 0.15922 0.19668 1.17429 0.81421 0.72482 0.62396 0.84867 0.92918 0.88199 0.06314 0.19099 0.14758 1.17458 0.81409 0.79130 0.25046 0.87751 0.86464 0.72712 0.05476 0.04146 0.15135 1.17435 0.81419 0.73072 0.63859 0.88099 0.92011 0.82114 0.11473 0.16507 0.09796 1.17442 0.81417 0.75505 0.52140 0.86514 0.81357 0.92426 0.06631 0.18657 0.11008 1.17443 0.81417 0.75614 0.52596 0.88062 0.81457 0.90414 0.17342 0.21071 -0.02693 1.17435 0.81426 0.73352 0.61794 0.91282 0.81010 0.89928 0.16357 0.07165 0.11972 1.17436 0.81426 0.73429 0.61143 0.85613 0.84879 0.91613 0.13735 0.06097 0.15716 1.17426 0.81434 0.72723 0.67688 0.92588 0.90478 0.87297 0.23619 0.20159 0.14204 1.17426 0.81434 0.72731 0.67629 0.90659 0.88623 0.90984 0.19794 0.16354 0.21968 0.50977 0.21714 0.51271 0.25119 0.51376 0.25515 0.51123 0.25967 0.51228 0.25505 0.49492 0.20169 0.51533 0.23232 0.50033 0.23629 0.51356 0.29176 0.51055 0.24968 0.51316 0.28113 0.51601 0.24353 0.51293 0.28804 0.51772 0.29140 0.51592 0.25732 0.51603 0.25794 0.51772 0.26292 0.51276 0.30291 0.51800 0.27877 0.51275 0.30171 0.50947 0.28251 0.51260 0.28358 0.50914 0.26198 0.50953 0.28312 0.51260 0.28121 0.50916 0.26690 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 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 -0.285059 -0.398037 -0.120704 -0.192200 -0.466371 -0.572634 0.245483 0.281920 -0.421971 -0.409660 -0.533568 -0.398826 0.252743 -0.357861 -0.230974 -0.227217 -0.317229 -0.310848 -0.676160 -0.676008 0.273099 0.236098 0.231086 0.229107 0.232671 0.303390 0.252349 0.263379 0.194688 0.239769 0.205713 0.240454 0.199030 0.190883 0.226760 0.226031 0.219363 0.184335 0.203235 0.185543 0.208016 0.203820 0.228881 0.207358 0.206188 0.223933 0.00000 7.31350500e-02 -1.26275564e+00 -3.46984722e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1859 -3.2096 -0.8819 3.3338 -107.4580 -127.0150 -116.8741 -0.2897 -3.0085 -3.9605 9.6577 -9.8993 0.2416 -0.2897 -3.0085 -3.9605 47.3059 -6.7356 25.5599 27.2871 -25.7590 -4.9131 42.2513 -4.1608 2.0107 -8.0693 -10999.1811 -1296.8979 -1038.9868 -110.4618 -165.5295 140.6942 59.9282 -121.6149 67.1918 -2045.4246 -1998.5798 -389.5682 -4.3188 -32.0645 24.3623 0 -846.9996997 6.855E-9 1.112E-5 7.1802458,-7.3599012,0.1796554,-0.2153536,-2.2367435,-2.94457 C01 [X(C17H26N2O1)] 0.073135 -1.2627556 -0.3469847 @ 0.000001562 0.000020457 0.000004332 -0.000017624 -0.000022601 -0.000010246 0.000016111 -0.000013216 -0.000001058 0.000009323 0.000016633 0.000016602 -0.000007635 0.000018031 -0.000027444 0.000014445 0.000013318 0.000039267 0.000002494 -0.000012233 -0.000015379 -0.000015764 0.000008957 -0.000018891 0.000001398 -0.000003304 0.000001112 -0.000000116 0.000003318 0.000010461 -0.000003724 0.000021367 -0.000026656 0.000021472 -0.000010094 0.000021198 0.000006126 -0.000019812 -0.000030014 0.000010250 0.000012336 -0.000006371 0.000003751 0.000000251 -0.000000046 -0.000007607 0.000006671 -0.000003383 -0.000021033 0.000032772 -0.000021264 -0.000008140 -0.000012298 -0.000002943 0.000000648 0.000011062 0.000004297 -0.000008252 -0.000001934 0.000000367 0.000008454 -0.000000963 0.000006124 -0.000000852 -0.000005921 0.000006655 -0.000001890 -0.000005630 0.000006035 -0.000007536 -0.000002580 -0.000006412 -0.000001272 -0.000009479 -0.000011849 0.000009885 -0.000003808 0.000025728 0.000000148 0.000005484 -0.000001323 0.000001959 -0.000013770 0.000015891 -0.000000091 -0.000004865 0.000001021 -0.000014786 0.000008050 0.000002489 0.000002571 0.000013897 -0.000010778 0.000002260 0.000000552 -0.000000014 -0.000008097 -0.000005679 0.000003228 -0.000006967 0.000001794 -0.000003960 -0.000000693 0.000003170 -0.000001064 0.000001950 0.000003150 -0.000002146 0.000002764 -0.000014626 0.000016711 0.000001940 0.000000775 0.000007526 0.000004379 0.000003523 0.000000452 -0.000004503 -0.000004061 0.000006695 -0.000001493 -0.000011483 0.000000918 0.000005905 -0.000012711 0.000003547 -0.000002931 -0.000004904 -0.000006300 0.000001868 0.000003683 0.000003549 0.000006738 -0.000009886 0.000000295 0.000002602 -0.000003392 0.000003041 248.19469999999984 AuxInfo=1/0/N:19,20,17,18,16,15,12,10,9,11,6,5,14,8,7,4,13,2,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,14.3,15.3,17.3,20.1/rA:46O1NNCCCC3C3C3C3CCC3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s4;s6s7;s7;s8;;s11;s1s2s11;s3s12;s9;s10s15;s3;s3;s17;s18;s4;s5;s5;s6;s6;s2;s9;s11;s11;s12;s12;s10;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000110882 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:19,20,17,18,16,15,12,10,9,11,6,5,14,8,7,4,13,2,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,14.3,15.3,17.3,20.1/rA:46O1NNCCCC3C3C3C3CCC3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s4;s6s7;s7;s8;;s11;s1s2s11;s3s12;s9;s10s15;s3;s3;s17;s18;s4;s5;s5;s6;s6;s2;s9;s11;s11;s12;s12;s10;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24063.inp" -scrdir="/scratch/" chk=000110882-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000110882 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 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 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 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 (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| 0.000289 0.000069 0.087842 0.025560 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.316572e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1491.7157098615 252 584 252 75 75 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 46 46 46 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 0 248.19469999999984 AuxInfo=1/0/N:19,20,17,18,16,15,12,10,9,11,6,5,14,8,7,4,13,2,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,14.3,15.3,17.3,20.1/rA:46O1NNCCCC3C3C3C3CCC3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s4;s6s7;s7;s8;;s11;s1s2s11;s3s12;s9;s10s15;s3;s3;s17;s18;s4;s5;s5;s6;s6;s2;s9;s11;s11;s12;s12;s10;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322012 0.000000 4.711199 5.446074 0.000000 2.844599 1.481106 6.783295 0.000000 3.598096 2.557779 7.348417 1.567169 0.000000 4.977341 3.361423 8.283911 2.500448 1.560203 0.000000 4.246782 2.471711 7.903581 1.525608 2.419644 2.422098 0.000000 5.244410 3.357104 8.675386 2.425073 2.419098 1.524630 1.418866 0.000000 4.918327 3.270852 8.434775 2.642236 3.795743 3.760493 1.410280 2.460857 0.000000 6.578033 4.594363 9.850052 3.758999 3.797047 2.651217 2.452624 1.410670 2.851710 0.000000 2.463832 2.469247 3.039869 3.869463 4.711459 5.604414 4.888839 5.762633 5.403483 6.927646 0.000000 2.933186 3.723489 2.530747 4.990768 5.964352 6.995393 6.018844 7.059773 6.320748 8.210299 1.543264 0.000000 1.272373 1.387301 4.339793 2.509793 3.422474 4.525239 3.739195 4.692581 4.399702 5.964168 1.529735 2.551728 0.000000 4.355495 5.001518 1.488090 6.366543 7.226357 8.158756 7.351570 8.293679 7.656408 9.400874 2.563780 1.545106 3.911201 0.000000 6.319847 4.528154 9.640755 3.896453 4.787834 4.334073 2.434502 2.823818 1.415981 2.460777 6.631753 7.584847 5.735086 8.845287 0.000000 7.028617 5.065797 10.285149 4.326541 4.786422 3.903163 2.813531 2.437653 2.457159 1.416497 7.300948 8.435480 6.397737 9.644124 1.416973 0.000000 4.841489 6.121349 1.490391 7.293476 7.751915 8.871384 8.573453 9.378223 9.171629 10.645293 3.886138 3.173201 4.856094 2.476342 10.465918 11.136587 0.000000 6.118670 6.560804 1.488485 7.959237 8.470244 9.246780 8.974935 9.647440 9.487410 10.741251 4.191659 3.817355 5.605594 2.476538 10.600126 11.178040 2.477159 0.000000 5.249089 6.516969 2.527601 7.565302 7.712378 8.816674 8.929378 9.557322 9.725716 10.867634 4.582272 4.295190 5.341409 3.809477 11.018244 11.535174 1.540807 3.177871 0.000000 6.482281 6.369778 2.528377 7.808851 8.282549 8.813623 8.640484 9.169579 9.147760 10.139609 4.241480 4.311525 5.699715 3.175779 10.121963 10.580461 3.814127 1.541096 4.305332 0.000000 2.440017 2.068194 6.881839 1.104350 2.210746 3.401788 2.214029 3.284619 2.965903 4.541428 4.067783 4.903930 2.574025 6.385608 4.311026 4.944194 7.218018 8.176190 7.555054 8.220057 0.000000 3.338914 2.655736 6.672499 2.220773 1.102295 2.242258 3.345013 3.354023 4.700024 4.717402 4.329500 5.606918 3.190460 6.748593 5.749573 5.754866 7.005819 7.764942 6.815426 7.625296 2.772898 0.000000 3.957806 3.411503 8.079218 2.184059 1.105381 2.192063 2.935305 2.942035 4.191908 4.201129 5.510215 6.621015 4.101451 7.953760 5.148755 5.150491 8.324978 9.280014 8.238342 9.209777 2.356514 1.782642 0.000000 5.246715 3.467513 7.930249 3.063854 2.221120 1.108595 3.061318 2.176960 4.337865 3.088143 5.423222 6.910506 4.600829 7.913456 4.853943 4.351412 8.622570 8.752859 8.511229 8.183407 4.085532 2.457809 3.070437 0.000000 5.817623 4.410422 9.223977 3.416202 2.227255 1.104949 3.280275 2.200652 4.539885 2.951911 6.628250 8.004684 5.503353 9.172163 4.940800 4.299209 9.732820 10.187390 9.562880 9.765489 4.159796 2.828067 2.400834 1.775689 0.000000 3.230179 1.022008 5.514663 2.162814 3.087155 3.449582 2.616847 3.306376 3.287837 4.366048 2.598720 3.968270 2.089928 5.052984 4.348269 4.795444 6.403565 6.449739 6.833963 6.029391 2.953764 3.194057 4.072777 3.306835 4.551203 0.000000 4.600106 3.318665 8.093735 2.923549 4.325688 4.603127 2.182255 3.455395 1.096171 3.947877 5.127267 5.806230 4.175761 7.176278 2.186796 3.452704 8.786068 9.196487 9.478669 8.980467 2.925793 5.131420 4.673910 5.167203 5.430829 3.458249 0.000000 2.920750 3.034763 2.543326 4.371012 4.877226 5.745537 5.486105 6.161603 6.190918 7.365684 1.109645 2.144729 2.158395 2.658147 7.390672 7.906851 3.378668 3.617944 3.789219 3.657785 4.662891 4.264510 5.700040 5.420702 6.705043 3.120081 6.043004 0.000000 3.340542 2.563186 3.534198 4.038600 4.971605 5.588525 4.748058 5.566404 5.122647 6.579654 1.108560 2.198241 2.186841 2.910107 6.208240 6.855840 4.650029 4.393765 5.396384 4.091862 4.429340 4.720866 5.882908 5.302138 6.664666 2.261106 4.899994 1.783180 0.000000 2.510475 3.986722 2.827963 5.049063 5.922613 7.136793 6.245849 7.309875 6.631083 8.547087 2.154917 1.105296 2.640503 2.200007 7.975006 8.833576 2.920561 4.273369 3.945956 5.018408 4.769190 5.514414 6.426429 7.161430 8.073756 4.471690 6.091055 2.559105 3.080400 0.000000 3.302679 3.902670 3.466908 5.089080 6.283097 7.263167 5.928245 7.096690 5.981424 8.151095 2.192337 1.108081 2.921377 2.171287 7.201215 8.190248 4.115596 4.611617 5.343200 5.017800 4.920629 6.109313 6.906646 7.267068 8.300267 4.110170 5.320724 3.070671 2.495808 1.771955 0.000000 7.415768 5.429526 10.554238 4.608782 4.335192 2.942269 3.450736 2.184271 3.948108 1.096412 7.720499 9.075063 6.796075 10.208751 3.453377 2.183976 11.357026 11.382082 11.471390 10.704368 5.434611 5.167494 4.695900 3.215064 2.915930 5.157547 5.044277 8.048394 7.363818 9.414441 9.088908 0.000000 4.978610 5.872706 2.163691 7.172703 8.109568 9.113043 8.154046 9.186236 8.349930 10.287317 3.521328 2.183761 4.721426 1.119505 9.549752 10.446226 2.666709 2.938204 4.180741 3.891703 7.062589 7.666737 8.765038 8.934214 10.124212 5.990905 7.756141 3.713156 3.886965 2.550156 2.461500 11.140671 0.000000 4.970445 5.135661 2.108967 6.575634 7.489366 8.241462 7.378364 8.270807 7.593149 9.266004 2.805015 2.171069 4.276938 1.106456 8.667960 9.441142 3.396316 2.527640 4.622382 2.726774 6.731974 7.075562 8.313870 7.908412 9.293116 4.969173 7.151067 2.964900 2.710200 3.099847 2.498734 10.054678 1.783171 0.000000 7.013330 5.335857 10.214094 4.810653 5.820520 5.428872 3.430540 3.919619 2.180953 3.449649 7.253197 8.062056 6.444116 9.296468 1.095860 2.179052 11.065602 11.153098 11.730014 10.682040 5.095998 6.772701 6.144565 5.930865 6.023439 5.136583 2.519861 8.095680 6.776194 8.487092 7.544432 4.352874 9.918724 9.069618 0.000000 8.118037 6.130569 11.269562 5.421686 5.819456 4.818093 3.909618 3.432302 3.446409 2.180078 8.311123 9.437241 7.465184 10.606810 2.178066 1.096134 12.167067 12.108466 12.577398 11.439530 6.027117 6.781575 6.148337 5.197497 5.081883 5.797040 4.353796 8.915555 7.800923 9.875164 9.154108 2.512845 11.403210 10.342988 2.501749 0.000000 4.091137 5.673985 2.109627 6.737540 7.277205 8.511559 8.057694 8.958745 8.613643 10.254419 3.602650 2.721028 4.323904 2.525946 9.956163 10.699755 1.104623 3.394788 2.159440 4.624416 6.518952 6.606701 7.753943 8.397872 9.365117 6.101283 8.160586 3.323653 4.512373 2.134401 3.592367 11.021820 2.613318 3.603904 10.534256 11.751627 0.000000 5.798901 7.129807 2.162158 8.317560 8.838610 9.966162 9.571667 10.425459 10.090430 11.675412 4.821918 3.886273 5.846888 2.933474 11.379783 12.108604 1.119945 2.664187 2.191868 4.179706 8.194303 8.112855 9.395078 9.719937 10.839421 7.390840 9.636251 4.407004 5.507020 3.652463 4.669557 12.410348 2.719747 3.777950 11.922265 13.129155 1.782002 0.000000 6.628652 7.205836 2.106594 8.542546 8.889441 9.691379 9.642243 10.237768 10.265214 11.374711 4.922753 4.624569 6.225241 3.393837 11.402042 11.912887 2.526063 1.105067 2.728571 2.161233 8.756717 8.083695 9.659982 9.167212 10.567075 7.149907 10.022689 4.178750 5.239713 4.896245 5.514270 11.960548 3.782337 3.603437 12.014007 12.859602 3.601764 2.615139 0.000000 6.775498 7.290860 2.162408 8.707814 9.346685 10.144605 9.677506 10.438994 10.064209 11.501106 4.853308 4.188512 6.298805 2.669443 11.164634 11.833449 2.931649 1.120209 3.888288 2.190478 8.859569 8.699849 10.142498 9.687139 11.117886 7.174299 9.679549 4.470252 4.995010 4.661723 4.793385 12.190729 2.725378 2.622210 11.631873 12.745891 3.775312 2.711254 1.781217 0.000000 5.689133 7.225089 3.477421 8.153269 8.249463 9.450783 9.580509 10.233732 10.389660 11.582189 5.412835 5.002360 5.998003 4.618349 11.722526 12.264082 2.187327 4.139804 1.106135 5.363886 8.027001 7.345966 8.653688 9.226596 10.137134 7.650162 10.107512 4.700186 6.312001 4.451395 5.995503 12.193287 4.807732 5.526005 12.435433 13.326377 2.498615 2.508990 3.620581 4.699698 0.000000 6.157969 7.177614 2.830735 8.288819 8.370910 9.352388 9.596377 10.134343 10.415236 11.402659 5.194889 5.007621 6.097218 4.276296 11.655518 12.104950 2.208721 2.937215 1.105360 3.958231 8.387354 7.434396 8.967575 8.930610 10.090683 7.370992 10.222129 4.299286 5.861718 4.837397 6.056225 11.948106 4.675388 4.903673 12.379490 13.119382 3.099048 2.582915 2.155495 3.674825 1.784733 0.000000 4.571462 5.738779 2.785397 6.707236 6.724544 7.814528 8.091306 8.635649 8.985082 9.959879 4.083533 4.136475 4.651993 3.978345 10.266127 10.702502 2.181004 3.622182 1.103792 4.450471 6.753739 5.787050 7.248756 7.510200 8.522111 6.087367 8.827677 3.197619 4.937683 3.782594 5.230125 10.523295 4.569918 4.749873 11.038586 11.748191 2.494692 3.107105 3.310186 4.508236 1.794264 1.787687 0.000000 7.586469 7.414356 3.478057 8.851102 9.285156 9.736492 9.630831 10.100884 10.122419 11.014550 5.336819 5.373710 6.793886 4.142979 11.036666 11.452738 4.620743 2.188750 5.009441 1.106232 9.298842 8.613558 10.232026 9.041545 10.669514 7.014561 9.976870 4.746471 5.121205 6.076820 6.028819 11.532250 4.711121 3.626350 11.576819 12.269450 5.526735 4.806038 2.497433 2.511796 6.016870 4.462298 5.258732 0.000000 6.299397 5.964937 2.836771 7.437612 8.076940 8.543450 8.130783 8.722590 8.498530 9.614620 3.900486 3.975092 5.398856 2.938702 9.413556 9.932244 4.283573 2.207645 5.019740 1.105286 7.865370 7.548858 9.036582 7.945896 9.550697 5.529977 8.293398 3.582218 3.515334 4.861523 4.484106 10.228204 3.675803 2.154797 9.899007 10.756495 4.909934 4.671218 3.099547 2.575679 6.077743 4.851203 5.093440 1.784037 0.000000 6.155286 5.902978 2.780569 7.282687 7.582625 8.050851 8.136525 8.534455 8.783133 9.521690 4.017646 4.440487 5.341071 3.607824 9.747018 10.084994 3.983741 2.181939 4.151169 1.104215 7.779107 6.865921 8.524644 7.360221 8.952393 5.552196 8.732974 3.243110 3.903586 5.083263 5.258674 10.013927 4.500830 3.294404 10.397366 10.951675 4.749619 4.573564 2.503381 3.107173 5.246768 3.792735 4.050021 1.796290 1.786954 0.000000 C17H26N2O 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 0 248.19469999999984 AuxInfo=1/0/N:19,20,17,18,16,15,12,10,9,11,6,5,14,8,7,4,13,2,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,14.3,15.3,17.3,20.1/rA:46O1NNCCCC3C3C3C3CCC3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s4;s6s7;s7;s8;;s11;s1s2s11;s3s12;s9;s10s15;s3;s3;s17;s18;s4;s5;s5;s6;s6;s2;s9;s11;s11;s12;s12;s10;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6999065 0.1134952 0.1104685 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= 14878 NPrTT= 74418 LenC2= 12343 LenP2D= 38143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.57D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 240 240 240 240 240 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -846.563593056754 -846.704762833037 -0.141169776282 -846.788595142896 -0.083832309859 -845.816872166025 0.971722976870 -846.908239963558 -1.091367797533 -846.985058665508 -0.076818701950 -846.997797594765 -0.012738929257 -846.999102821908 -0.001305227142 -846.999295685024 -0.000192863116 -846.999323444099 -0.000027759075 -846.999657137086 -0.000333692987 -846.999656931054 0.000000206033 -846.999657508676 -0.000000577623 -846.999657801862 -0.000000293186 -846.999657870544 -0.000000068682 -846.999657872405 -0.000000001861 -846.999657872478 -0.000000000073 -846.999657872523 -0.000000000045 -846.999657873 18 8.425513084060e+02 -4.953056090569e+03 1.771789414429e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516430507. IVT= 214114 IEndB= 214114 NGot= 2818572288 MDV= 2310238794 LenX= 2310238794 LenY= 2310174849 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= 31878 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 2818571572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516229823. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 2.88D+02 6.66D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 5.34D+01 1.96D+00. 138 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.42D-01 4.10D-02. 138 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 3.67D-05 5.96D-04. 66 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 6.34D-09 8.68D-06. 4 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 6.95D-13 5.78D-08. 1 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 5.36D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 623 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.257 21.816 181.569 -14.721 10.215 173.860 355.064 49.673 316.575 -42.991 18.162 322.903 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3242S Wed Aug 9 19:19:31 2017 -18.71849 -14.01650 -13.98017 -9.98665 -9.93774 -9.91373 -9.91215 -9.91196 -9.91040 -9.90902 -9.90853 -9.90774 -9.90720 -9.90650 -9.90180 -9.89408 -9.89291 -9.88579 -9.88050 -9.87566 -0.93089 -0.83733 -0.82761 -0.78649 -0.73298 -0.70767 -0.68537 -0.68023 -0.65657 -0.64772 -0.63074 -0.60415 -0.55507 -0.55333 -0.54734 -0.52619 -0.52261 -0.51456 -0.49016 -0.46549 -0.43239 -0.43121 -0.42311 -0.41837 -0.41256 -0.40058 -0.39544 -0.39004 -0.38324 -0.37573 -0.37143 -0.36764 -0.36199 -0.34795 -0.33573 -0.33372 -0.32820 -0.32254 -0.31742 -0.31199 -0.31158 -0.30501 -0.30437 -0.29975 -0.29751 -0.29412 -0.29153 -0.28260 -0.27728 -0.27437 -0.22893 -0.21850 -0.20587 -0.18815 -0.15577 -0.04318 -0.03651 -0.00874 0.06361 0.08429 0.08797 0.08919 0.09074 0.09371 0.09771 0.10665 0.11088 0.11515 0.12290 0.12575 0.12642 0.12973 0.13439 0.13664 0.14256 0.14745 0.15078 0.15676 0.16299 0.16747 0.16888 0.17518 0.17692 0.18095 0.18371 0.18872 0.19242 0.19593 0.19991 0.20374 0.20927 0.21073 0.21774 0.21968 0.22230 0.22483 0.22900 0.23540 0.24135 0.24845 0.25952 0.26867 0.27200 0.27768 0.28422 0.28732 0.29159 0.30312 0.30645 0.31296 0.31579 0.31744 0.32488 0.32926 0.33416 0.34240 0.35033 0.35113 0.35915 0.35969 0.36327 0.37136 0.38336 0.38643 0.39539 0.39767 0.40434 0.40646 0.41411 0.41750 0.42876 0.43053 0.43922 0.44450 0.45325 0.45758 0.46205 0.46599 0.47290 0.48302 0.48688 0.50890 0.51378 0.51712 0.52143 0.53255 0.54502 0.55173 0.55925 0.56558 0.60028 0.62503 0.64134 0.66012 0.66804 0.68223 0.71219 0.71733 0.72838 0.74836 0.77354 0.77617 0.81612 0.82962 0.85008 0.85992 0.87449 0.88000 0.90230 0.91047 0.91550 0.92216 0.92864 0.94359 0.95893 0.96152 0.98301 0.98932 1.01118 1.01528 1.01733 1.02375 1.05713 1.05822 1.07928 1.08326 1.08616 1.09708 1.10222 1.11490 1.12269 1.12686 1.15044 1.16273 1.16926 1.17722 1.20230 1.20426 1.21055 1.23650 1.25525 1.28615 1.29923 1.33833 1.36582 1.38437 1.44322 1.45533 1.46533 1.51214 1.52488 1.72522 22.31945 22.43670 22.50882 22.52774 22.56291 22.57799 22.58052 22.58761 22.63569 22.64231 22.64852 22.66165 22.67370 22.68412 22.68988 22.70645 22.79502 31.51214 31.54731 41.57992 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 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 -0.285062 -0.398087 -0.120442 -0.192297 -0.466236 -0.572753 0.245641 0.282000 -0.422013 -0.409458 -0.533322 -0.398852 0.252649 -0.357998 -0.231007 -0.227283 -0.317342 -0.310990 -0.676103 -0.675985 0.273049 0.236062 0.231072 0.229097 0.232655 0.303371 0.252312 0.263321 0.194633 0.239771 0.205725 0.240394 0.199048 0.190916 0.226779 0.226071 0.219370 0.184362 0.203266 0.185499 0.207992 0.203831 0.228876 0.207361 0.206191 0.223917 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N C C C C C C C C C C C C C C C C C -0.285062 -0.094715 -0.120442 0.080752 0.000898 -0.111001 0.245641 0.282000 -0.169702 -0.169064 -0.075368 0.046643 0.252649 0.031966 -0.004228 -0.001212 0.086390 0.077775 -0.035404 -0.038517 0.00000 -9.26712518e-02 -9.56265864e-01 8.92531696e-01 2.47256733e+02 2.18164162e+01 1.81568893e+02 -1.47211014e+01 1.02149781e+01 1.73859726e+02 -10.5258 -4.3758 -0.0007 0.0002 0.0003 5.8025 10.8310 16.3974 24.2694 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.9862 16.0633 23.9133 28.3850 47.3284 51.8955 73.4365 86.3019 108.1396 118.3591 160.1255 179.7302 197.5825 203.3083 209.9422 250.8698 271.6766 292.0608 300.7473 316.8240 342.5050 394.4151 422.9236 428.7638 456.7446 462.3434 497.4575 530.4085 543.4923 557.4980 581.9452 599.0146 673.8646 698.4403 706.0593 721.0675 761.0941 772.7690 785.7884 794.3148 803.1933 828.2248 841.1376 875.8858 880.6900 904.0952 917.8677 936.1742 946.4928 969.4040 987.6788 989.0951 1021.0437 1021.3782 1037.3889 1050.0772 1059.8697 1072.5614 1073.8206 1084.4499 1085.2810 1093.7060 1116.5336 1133.2197 1152.8693 1159.0586 1168.8073 1182.6881 1191.0176 1203.0454 1209.2761 1211.0333 1250.4462 1254.1702 1272.5799 1276.4055 1283.5287 1289.7586 1291.1849 1307.9762 1322.4695 1342.4470 1356.1697 1361.4153 1366.7659 1376.2828 1383.7855 1387.9895 1389.1178 1447.3546 1448.7035 1455.9536 1459.3737 1460.7300 1464.2860 1467.0097 1470.1158 1472.8612 1476.4662 1478.6966 1481.5967 1488.8879 1491.0973 1595.1492 1603.7087 1616.2001 2850.6816 2853.6032 2866.9171 2963.1459 2979.0495 2981.0184 2983.1763 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