Gaussian 09 GINC-KIMIK2069 CBGUSER 000180792 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 227.1690031999999 0 1 AuxInfo=1/0/N:18,16,14,13,15,12,10,8,6,4,3,5,7,9,11,17,1,2/CRV:5.3,6.3,16.3,18.1/rA:47FO1CCCCCCCCCC3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;;s13;s12s13;s14;s1s2s11;s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25706.inp" -scrdir="/scratch/" chk=000180792.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 000180792 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 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 13 14 14 14 15 16 16 16 18 18 18 17 17 4 5 19 20 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 17 35 36 15 37 14 15 38 39 16 40 41 42 18 43 44 45 46 47 1.3458 1.1968 1.5347 1.5346 1.1072 1.1073 1.5341 1.1071 1.1072 1.5347 1.1075 1.1075 1.5345 1.1083 1.1068 1.535 1.1075 1.1075 1.5368 1.1072 1.1072 1.5317 1.109 1.109 1.5003 1.111 1.1087 1.4951 1.1164 1.1164 1.3362 1.0899 1.5365 1.5002 1.1087 1.111 1.5351 1.107 1.107 1.09 1.5268 1.1073 1.1085 1.0959 1.0959 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 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 4 5 5 19 3 3 3 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 17 17 35 10 10 15 14 14 14 15 15 38 13 13 13 16 16 40 12 12 13 14 14 14 18 18 43 1 1 2 16 16 16 45 45 46 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 17 35 36 35 36 36 15 37 37 15 38 39 38 39 39 16 40 41 40 41 41 13 42 42 18 43 44 43 44 44 2 11 11 45 46 47 46 47 47 111.3918 109.8073 109.7805 109.9631 109.9642 105.7813 111.3594 109.9122 109.8862 109.8964 109.8492 105.7873 111.3546 109.8168 109.8222 109.9715 109.9764 105.7475 111.5317 110.1391 110.0784 109.5245 109.8231 105.5719 111.1103 109.7386 109.7437 110.134 110.1344 105.8455 111.9053 109.8846 109.9341 109.2321 109.8722 105.8292 110.8547 109.7285 109.7278 110.2591 110.2578 105.8939 112.2224 109.3578 109.6506 108.7361 111.2599 105.3671 116.0126 109.9233 109.9245 107.9424 107.9428 104.4425 123.3787 114.6835 121.9371 112.2533 109.6462 109.3535 111.2651 108.7152 105.3576 112.0005 109.992 109.3046 109.8345 109.7751 105.741 123.3852 121.9357 114.6783 111.7924 109.8161 109.5513 109.8684 109.9649 105.6648 114.6732 116.0767 129.2501 111.6119 111.6385 111.179 107.3647 107.4176 107.3984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 19 19 19 20 20 20 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 33 33 34 34 9 9 35 35 36 36 10 10 37 37 15 15 15 38 38 38 39 39 39 14 14 38 38 39 39 13 13 13 40 40 40 41 41 41 14 14 14 43 43 43 44 44 44 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 15 15 15 15 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 17 35 36 17 35 36 17 35 36 15 37 15 37 15 37 1 2 1 2 1 2 13 42 13 42 16 40 41 16 40 41 16 40 41 12 42 12 42 12 42 18 43 44 18 43 44 18 43 44 45 46 47 45 46 47 45 46 47 -179.929 58.0441 -57.9798 58.01 -64.017 179.9592 -57.885 -179.9119 64.0642 179.9685 57.9153 -57.9683 -58.0606 179.8862 64.0025 58.0308 -64.0224 -179.906 179.9583 58.1303 -57.8763 -58.0056 -179.8336 64.1598 57.9876 -63.8404 -179.847 179.9859 -57.9721 57.9399 -58.0504 63.9916 179.9035 58.012 -179.946 -64.034 -179.4592 59.0088 -57.0775 -57.2766 -178.8086 65.1051 58.2285 -63.3035 -179.3899 179.9932 -57.9834 57.972 58.1814 -179.7952 -63.8398 -58.1882 63.8352 179.7906 67.2372 -172.0118 -56.9432 -170.8557 -50.1048 64.9639 -55.1797 65.5713 -179.3601 -179.9999 -57.2149 57.2137 58.2873 -178.9277 -64.4991 -58.2889 64.4961 178.9247 -130.4671 49.8227 108.4237 -71.2865 -7.1858 173.104 -0.0277 179.9737 -123.8472 56.1543 123.7935 -56.2051 -178.5524 1.1074 1.1372 -179.2029 67.2759 -55.1638 -170.8423 -56.9298 -179.3695 64.9519 -171.9822 65.5781 -50.1004 -131.2917 49.026 -7.9896 172.3281 107.5988 -72.0835 -179.7699 58.0131 -57.6151 -57.2406 -179.4575 64.9142 58.6182 -63.5988 -179.227 60.247 -59.9198 -179.8332 -177.566 62.2671 -57.6462 -61.6703 178.1628 58.2495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 68361 LenC2= 10859 LenP2D= 33085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.33D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00191 0.00241 0.00257 0.00286 0.00299 0.00306 0.00310 0.00316 0.00325 0.00369 0.00399 0.00585 0.00685 0.01652 0.02308 0.03082 0.03407 0.03424 0.03428 0.03434 0.03466 0.03487 0.03507 0.03600 0.03641 0.03979 0.04128 0.04323 0.04548 0.04762 0.04764 0.04772 0.04778 0.04787 0.04805 0.04856 0.04886 0.04955 0.05134 0.05417 0.05484 0.05526 0.05550 0.08052 0.08317 0.08367 0.08403 0.08407 0.08411 0.08422 0.08436 0.08520 0.08689 0.09438 0.09599 0.12032 0.12184 0.12219 0.12237 0.12266 0.12280 0.12300 0.12301 0.12316 0.12771 0.12909 0.13155 0.14702 0.15926 0.15982 0.16019 0.16027 0.17580 0.20924 0.21101 0.21684 0.21841 0.21901 0.21945 0.21957 0.22029 0.22128 0.22223 0.22666 0.22975 0.23100 0.24311 0.26593 0.28651 0.28877 0.28953 0.28991 0.29023 0.29037 0.29077 0.29253 0.29580 0.30066 0.31279 0.31900 0.31989 0.32291 0.32371 0.32506 0.32625 0.32710 0.32753 0.32757 0.32777 0.32838 0.32847 0.32865 0.32876 0.32879 0.32887 0.32895 0.32902 0.32903 0.32918 0.32920 0.32944 0.32958 0.33015 0.33243 0.33738 0.34148 0.34167 0.34308 0.34806 0.35470 0.36194 0.40169 0.58523 0.90494 RFO step: Lambda=-2.48256773D-08. 1 2 0.00082054 0.00000044 0.00000033 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 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 2.75174 2.31231 2.92045 2.92014 2.09791 2.09806 2.91908 2.09851 2.09820 2.92023 2.09728 2.09754 2.91885 2.09595 2.09872 2.91847 2.09765 2.09723 2.93944 2.09619 2.09801 2.94151 2.09316 2.08950 2.86433 2.09832 2.09456 2.84484 2.09082 2.08530 2.56806 2.08453 2.93856 2.86436 2.09448 2.09877 2.92006 2.09820 2.09654 2.08464 2.91752 2.09694 2.09412 2.09119 2.09124 2.08966 1.97568 1.90675 1.90557 1.90944 1.90797 1.85451 1.97645 1.90713 1.90650 1.91072 1.90540 1.85362 1.97497 1.90661 1.90757 1.90757 1.90816 1.85514 1.97541 1.91116 1.91005 1.90472 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0.00036 0.00034 0.00036 0.00036 0.00037 0.00038 0.00039 0.00052 0.00055 0.00053 0.00054 0.00058 0.00056 0.00054 0.00057 0.00055 0.00032 0.00033 0.00031 0.00030 0.00031 0.00029 0.00029 0.00030 0.00028 0.00050 0.00039 0.00043 0.00047 0.00036 0.00040 0.00047 0.00036 0.00040 0.00023 0.00022 0.00025 0.00023 0.00022 0.00026 0.00022 0.00021 0.00025 -0.00015 -0.00019 -0.00017 -0.00006 -0.00010 -0.00007 -0.00007 -0.00010 -0.00008 0.00024 0.00010 0.00008 0.00026 0.00012 0.00010 0.00026 0.00012 0.00010 -0.00087 -0.00059 -0.00084 -0.00056 -0.00084 -0.00055 0.00022 0.00023 0.00028 0.00029 0.00028 0.00028 0.00020 0.00007 -0.00009 -0.00022 -0.00006 -0.00008 -0.00006 -0.00008 -0.00010 -0.00008 -0.00012 -0.00013 -0.00012 0.00068 0.00080 0.00072 0.00084 0.00074 0.00086 0.00005 0.00000 -0.00002 0.00009 0.00003 0.00002 0.00004 -0.00001 -0.00003 0.00004 0.00003 0.00004 0.00010 0.00010 0.00010 0.00011 0.00011 0.00011 0.00016 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00007 0.00000 0.00001 -0.00004 0.00000 0.00001 -0.00010 0.00000 0.00003 0.00002 -0.00001 0.00002 -0.00006 -0.00001 0.00008 -0.00003 0.00002 0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00003 -0.00003 0.00002 0.00000 0.00002 0.00003 0.00003 -0.00005 0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00005 0.00005 0.00000 -0.00005 0.00000 0.00002 0.00002 0.00002 0.00000 0.00004 0.00004 -0.00006 0.00004 -0.00003 -0.00003 -0.00010 0.00004 0.00005 0.00009 -0.00010 0.00003 0.00000 -0.00004 0.00006 -0.00003 0.00000 0.00000 0.00016 0.00003 -0.00011 -0.00016 0.00004 0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00005 0.00000 -0.00001 0.00005 0.00007 -0.00002 0.00002 -0.00006 0.00000 -0.00001 0.00000 -0.00003 0.00002 -0.00003 0.00007 -0.00003 0.00003 -0.00005 0.00001 -0.00005 -0.00008 0.00012 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00045 0.00039 0.00041 0.00042 0.00037 0.00039 0.00040 0.00034 0.00036 0.00018 0.00021 0.00023 0.00022 0.00024 0.00026 0.00025 0.00028 0.00030 0.00025 0.00033 0.00032 0.00032 0.00040 0.00039 0.00030 0.00039 0.00038 0.00023 0.00023 0.00023 0.00020 0.00020 0.00020 0.00019 0.00018 0.00019 0.00024 0.00013 0.00018 0.00018 0.00007 0.00012 0.00017 0.00007 0.00012 0.00031 0.00038 0.00047 0.00033 0.00041 0.00049 0.00031 0.00039 0.00047 -0.00040 -0.00046 -0.00045 -0.00029 -0.00035 -0.00034 -0.00032 -0.00038 -0.00037 0.00043 0.00035 0.00035 0.00039 0.00030 0.00030 0.00036 0.00028 0.00028 -0.00117 -0.00085 -0.00110 -0.00078 -0.00109 -0.00076 -0.00003 0.00029 -0.00006 0.00027 -0.00004 0.00029 0.00008 -0.00001 -0.00025 -0.00035 -0.00020 -0.00015 -0.00014 -0.00021 -0.00016 -0.00015 -0.00025 -0.00021 -0.00020 0.00105 0.00114 0.00107 0.00116 0.00113 0.00122 -0.00013 -0.00020 -0.00023 -0.00015 -0.00022 -0.00026 -0.00020 -0.00027 -0.00030 0.00003 0.00003 0.00002 0.00012 0.00012 0.00012 0.00012 0.00012 0.00012 2.75191 2.31233 2.92044 2.92013 2.09791 2.09807 2.91906 2.09851 2.09821 2.92021 2.09728 2.09755 2.91882 2.09597 2.09873 2.91840 2.09765 2.09724 2.93939 2.09619 2.09803 2.94142 2.09315 2.08953 2.86435 2.09831 2.09458 2.84478 2.09081 2.08538 2.56804 2.08455 2.93858 2.86436 2.09450 2.09874 2.92007 2.09822 2.09653 2.08465 2.91752 2.09695 2.09412 2.09121 2.09126 2.08968 1.97565 1.90678 1.90554 1.90946 1.90796 1.85453 1.97648 1.90716 1.90645 1.91073 1.90538 1.85361 1.97500 1.90658 1.90757 1.90755 1.90817 1.85513 1.97538 1.91115 1.91008 1.90467 1.90481 1.85377 1.96563 1.90684 1.90740 1.90894 1.91385 1.85807 1.98105 1.90874 1.90763 1.90266 1.90325 1.85638 1.94723 1.91253 1.91796 1.91060 1.90405 1.86981 1.97397 1.88984 1.91161 1.90686 1.91564 1.86243 1.96345 1.89618 1.92875 1.89042 1.88853 1.89508 2.19348 2.01969 2.07001 1.97771 1.91133 1.88889 1.91401 1.90620 1.86199 1.98411 1.90617 1.90144 1.90656 1.90540 1.85581 2.19138 2.07087 2.02093 1.96802 1.90267 1.90491 1.91366 1.91750 1.85350 2.07275 1.91402 2.29631 1.93706 1.93840 1.94650 1.87722 1.88109 1.88070 -3.11200 1.03636 -0.98456 1.03884 -1.09599 -3.11691 -0.98246 -3.11729 1.14497 -3.13265 1.02123 -1.00181 -1.00179 -3.13110 1.12904 1.02236 -1.10695 -3.12999 -3.12325 1.03074 -0.99465 -0.99041 -3.11960 1.13819 1.03190 -1.09729 -3.12269 -3.12319 -0.99822 1.02839 -0.99442 1.13054 -3.12603 1.02950 -3.12872 -1.10212 -3.08811 1.06634 -0.95943 -0.95530 -3.08403 1.17338 1.06353 -1.06521 -3.09098 -3.13543 -1.01662 1.03351 1.02398 -3.14040 -1.09027 -1.00746 1.11135 -3.12171 1.16552 -3.00180 -0.97715 -2.98555 -0.86970 1.15495 -0.96558 1.15027 -3.10826 -3.13948 -1.04664 1.03078 1.02377 3.11661 -1.08915 -1.01716 1.07568 -3.13008 -2.12034 1.01593 2.05663 -1.09029 0.02010 -3.12681 1.12549 -1.99996 -0.97068 2.18706 -3.02191 0.13583 -3.13946 0.00454 0.00759 -3.13160 1.14223 -0.99173 -3.01195 -1.00074 -3.13470 1.12827 -3.02417 1.12504 -0.89517 -2.14050 0.99875 0.00099 3.14024 2.03568 -1.10826 3.13621 1.00660 -1.01085 -1.01322 3.14035 1.12290 1.00941 -1.12021 -3.13766 1.05116 -1.03623 -3.13433 -3.10862 1.08717 -1.01093 -1.07787 3.11792 1.01982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000006 0.004029 0.000821 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.485157e-08 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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 13 14 14 14 15 16 16 16 18 18 18 17 17 4 5 19 20 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 17 35 36 15 37 14 15 38 39 16 40 41 42 18 43 44 45 46 47 1.4562 1.2236 1.5454 1.5453 1.1102 1.1102 1.5447 1.1105 1.1103 1.5453 1.1098 1.11 1.5446 1.1091 1.1106 1.5444 1.11 1.1098 1.5555 1.1093 1.1102 1.5566 1.1077 1.1057 1.5157 1.1104 1.1084 1.5054 1.1064 1.1035 1.359 1.1031 1.555 1.5158 1.1084 1.1106 1.5452 1.1103 1.1094 1.1031 1.5439 1.1097 1.1082 1.1066 1.1066 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 5 19 3 3 3 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 17 17 35 10 10 15 14 14 14 15 15 38 13 13 13 16 16 40 12 12 13 14 14 14 18 18 43 1 1 2 16 16 16 45 45 46 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 17 35 36 35 36 36 15 37 37 15 38 39 38 39 39 16 40 41 40 41 41 13 42 42 18 43 44 43 44 44 2 11 11 45 46 47 46 47 47 113.1983 109.2486 109.1814 109.4026 109.3185 106.2556 113.242 109.2704 109.2342 109.4764 109.1712 106.2045 113.1572 109.2406 109.2956 109.2955 109.3296 106.2915 113.1826 109.5012 109.4378 109.1324 109.1347 106.2137 112.625 109.2544 109.2851 109.3729 109.6539 106.4595 113.5033 109.3604 109.3026 109.0124 109.0504 106.3641 111.5739 109.5778 109.8884 109.4642 109.0999 107.1305 113.1003 108.2821 109.5238 109.2564 109.7577 106.7094 112.4882 108.6414 110.5153 108.3224 108.2026 108.578 125.6763 115.7202 118.6027 113.3152 109.5095 108.2282 109.6644 109.2179 106.6812 113.6768 109.2166 108.9435 109.2413 109.1717 106.3305 125.5568 118.6535 115.7896 112.7609 109.0108 109.1452 109.6426 109.8674 106.1973 118.7622 109.67 131.562 110.9854 111.0619 111.5264 107.5569 107.779 107.7559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 19 19 19 20 20 20 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 33 33 34 34 9 9 35 35 36 36 10 10 37 37 15 15 15 38 38 38 39 39 39 14 14 38 38 39 39 13 13 13 40 40 40 41 41 41 14 14 14 43 43 43 44 44 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 15 15 15 15 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 17 35 36 17 35 36 17 35 36 15 37 15 37 15 37 1 2 1 2 1 2 13 42 13 42 16 40 41 16 40 41 16 40 41 12 42 12 42 12 42 18 43 44 18 43 44 18 43 44 45 46 47 45 46 47 45 46 -178.3301 59.3563 -56.4348 59.4969 -62.8167 -178.6078 -56.3138 -178.6274 65.5815 -179.498 58.5002 -57.4126 -57.4109 -179.4127 64.6744 58.5624 -63.4394 -179.3523 -178.9634 59.0382 -57.0079 -56.7646 -178.763 65.1909 59.1061 -62.8924 -178.9384 -178.9589 -57.2069 58.9091 -56.9878 64.7641 -179.1198 58.9748 -179.2732 -63.1572 -176.9495 61.0892 -54.9817 -54.745 -176.7063 67.2228 60.9255 -61.0358 -177.1067 -179.6647 -58.2701 59.1889 58.6505 -179.9548 -62.4959 -57.7411 63.6535 -178.8875 66.8024 -171.9644 -55.9613 -171.043 -49.8098 66.1933 -55.3057 65.9275 -178.0693 -179.9037 -59.988 59.0398 58.6358 178.5514 -62.4208 -58.2995 61.6161 -179.3561 -121.4197 58.2568 117.8991 -62.4244 1.214 -179.1096 64.4876 -114.6059 -55.6127 125.2938 -173.1408 7.7657 -179.8825 0.2607 0.4495 -179.4073 65.4566 -56.8133 -172.5639 -57.326 -179.5959 64.6535 -173.2579 64.4722 -51.2783 -122.7017 57.1588 -0.0048 179.8556 116.571 -63.5686 179.6992 57.6854 -57.9042 -58.0446 179.9416 64.352 57.8462 -64.1676 -179.7572 60.2255 -59.3734 -179.5853 -178.1176 62.2835 -57.9285 -61.7647 178.6364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.1690031999999 AuxInfo=1/0/N:18,16,14,13,15,12,10,8,6,4,3,5,7,9,11,17,1,2/CRV:5.3,6.3,16.3,18.1/rA:47FO1CCCCCCCCCC3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;;s13;s12s13;s14;s1s2s11;s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.142004 0.000000 6.619323 7.483271 0.000000 7.649409 8.763503 1.534738 0.000000 5.161704 6.235543 1.534572 2.535428 0.000000 9.060939 10.016364 2.534582 1.534139 3.899432 0.000000 4.287393 4.951499 2.534862 3.899979 1.534733 5.069443 0.000000 10.162825 11.296166 3.900914 2.537010 5.072435 1.534532 6.397925 0.000000 2.763557 3.722339 3.897452 5.066983 2.531557 6.393250 1.535045 7.603990 0.000000 11.552199 12.560171 5.079370 3.908025 6.405368 2.544810 7.614219 1.536776 8.920826 0.000000 2.411531 2.435556 5.060070 6.386709 3.889814 7.594651 2.525209 8.906548 1.531734 10.139422 0.000000 11.939817 12.828372 5.453587 4.483763 6.832456 3.096841 7.920654 2.521215 9.276963 1.500289 10.410910 0.000000 13.206542 13.790677 6.880778 6.333324 8.306185 4.988447 9.090524 4.902337 10.520974 3.898652 11.427340 2.498453 0.000000 13.027417 13.375583 6.910323 6.697875 8.337909 5.432472 8.878138 5.744292 10.344822 4.906038 11.070890 3.646736 1.536498 0.000000 12.566619 13.262391 6.031728 5.324189 7.499932 3.860814 8.408211 3.641845 9.846971 2.498461 10.847531 1.336240 1.500195 2.521362 0.000000 11.627575 11.909300 5.777537 5.814420 7.129337 4.772408 7.537344 5.439583 8.982852 4.999747 9.640839 3.874297 2.546482 1.535104 3.099619 0.000000 1.345797 1.196793 6.404910 7.631667 5.096799 8.927562 3.897734 10.168335 2.567161 11.465461 1.495113 11.771271 12.843682 12.516572 12.265648 11.076802 0.000000 11.707000 11.711044 6.343421 6.706432 7.604137 5.814246 7.713369 6.702397 9.139616 6.341958 9.564312 5.332935 3.904820 2.535320 4.482951 1.526786 10.998526 0.000000 6.916505 7.592930 1.107193 2.175524 2.177375 2.764763 2.767717 4.193462 4.194278 5.200312 5.181683 5.679195 7.034577 6.947608 6.103036 5.863948 6.576704 6.294227 0.000000 6.916817 7.592731 1.107303 2.175263 2.177471 2.763395 2.767540 4.191956 4.194332 5.193903 5.181534 5.257170 6.333757 6.221426 5.694208 4.962838 6.576673 5.448728 1.766028 0.000000 7.624599 8.877097 2.176774 1.107066 2.767505 2.176045 4.195275 2.769073 5.186942 4.204118 6.571565 5.077881 7.135297 7.581887 5.989937 6.792931 7.724004 7.688759 2.539429 3.092960 0.000000 7.623624 8.875741 2.176528 1.107182 2.766635 2.175527 4.194213 2.768242 5.185844 4.197612 6.570342 4.602465 6.446693 6.923644 5.574150 6.033126 7.722784 7.014125 3.092973 2.539080 1.765900 0.000000 5.125105 6.394151 2.175741 2.765130 1.107516 4.192013 2.177866 5.190281 2.763542 6.584454 4.186297 6.909424 8.391727 8.519381 7.678065 7.308040 5.234059 7.876403 3.093923 2.540521 3.089167 2.533649 0.000000 5.124550 6.394150 2.175792 2.765626 1.107490 4.193119 2.177909 5.191772 2.763300 6.589736 4.186240 7.235895 8.932610 9.063300 7.986092 7.947543 5.233886 8.483222 2.540382 3.094056 2.535201 3.088846 1.766040 0.000000 9.283824 10.101749 2.771159 2.180071 4.198553 1.108293 5.193758 2.172532 6.582153 2.766881 7.679701 2.735991 4.201082 4.523526 3.308379 3.745711 9.055003 4.823234 3.093194 2.537152 3.096478 2.542337 4.396282 4.739128 0.000000 9.282132 10.099769 2.767589 2.178163 4.196348 1.106785 5.191139 2.175241 6.580092 2.778483 7.677407 3.476955 5.195052 5.475804 3.968439 4.872585 9.053019 5.756412 2.535455 3.086831 2.543419 3.094273 4.735850 4.396540 1.764047 0.000000 4.733673 5.115906 2.763676 4.191396 2.174853 5.185679 1.107480 6.577532 2.180192 7.689355 2.760414 7.784912 8.682212 8.351697 8.167834 6.931134 4.174142 6.994931 3.089020 2.533581 4.733960 4.390915 2.539498 3.093686 5.070732 5.366490 0.000000 4.733465 5.116110 2.763494 4.191639 2.174909 5.186358 1.107467 6.578579 2.180188 7.693670 2.760470 8.075987 9.205990 8.905748 8.457876 7.602343 4.174184 7.671657 2.533628 3.088348 4.392359 4.733260 3.093699 2.539911 5.370593 5.069078 1.767137 0.000000 10.156287 11.394449 4.201823 2.777034 5.202456 2.176309 6.590488 1.107159 7.694894 2.169881 9.049187 3.461779 5.894406 6.746553 4.550130 6.470127 10.248223 7.680215 4.395664 4.739424 2.547989 3.104818 5.382893 5.083158 3.091119 2.534135 6.943837 6.713936 0.000000 10.136049 11.378166 4.192133 2.762467 5.185990 2.176947 6.577243 1.107165 7.677783 2.178126 9.034446 2.741293 5.063785 6.021205 4.012829 5.686748 10.231136 7.023189 4.732168 4.392661 3.081682 2.531121 5.064759 5.362184 2.543325 3.092999 6.704789 6.932275 1.766450 0.000000 2.698147 3.986456 4.188030 5.182212 2.759915 6.572635 2.176155 7.680181 1.109027 9.050146 2.180041 9.574429 11.019159 10.935077 10.218616 9.642544 2.833830 9.880860 4.389758 4.732640 5.062595 5.361460 3.084824 2.527396 6.936050 6.705384 3.096595 2.541781 7.610547 7.794317 0.000000 2.698537 3.986257 4.188108 5.181956 2.759815 6.572049 2.176150 7.679224 1.109034 9.046419 2.180029 9.329745 10.584686 10.487969 9.979424 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1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13097 0.86132 1.02819 0.89830 1.41748 1.21393 1.30721 0.48504 0.35235 0.45143 1.13248 0.85917 0.97998 0.82707 1.16519 1.18153 1.05801 0.25809 0.34778 0.36077 1.17429 0.81420 0.72382 0.61314 0.86706 0.88731 0.90759 0.05798 0.14940 0.19890 1.17429 0.81420 0.72372 0.61347 0.87087 0.88448 0.90724 0.05454 0.14392 0.19420 1.17429 0.81420 0.72373 0.61465 0.86992 0.88316 0.90923 0.06165 0.14264 0.19893 1.17428 0.81419 0.72410 0.61356 0.86673 0.89039 0.90640 0.04762 0.14326 0.19199 1.17428 0.81421 0.72318 0.61728 0.86370 0.89069 0.90876 0.04704 0.14643 0.18640 1.17430 0.81421 0.72425 0.62008 0.86163 0.88875 0.90781 0.05642 0.16425 0.19479 1.17427 0.81425 0.72262 0.61873 0.86347 0.88237 0.92080 0.06058 0.12003 0.20912 1.17427 0.81418 0.72456 0.64990 0.87675 0.89846 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0.28258 0.51501 0.29566 0.51536 0.28498 0.52071 0.24218 0.51475 0.29382 0.51393 0.26981 0.51493 0.27359 0.51495 0.27421 0.51571 0.26851 -3.9600 -0.2029 0.5385 4.0016 -164.5347 -113.9747 -109.3206 -5.0044 3.5938 -1.8141 -35.2580 15.3019 19.9561 -5.0044 3.5938 -1.8141 -434.4976 -12.8050 -2.7821 4.2026 -29.3298 24.5203 20.5186 -1.2347 -3.0216 -8.5941 -19218.1679 -2471.8069 -273.6510 -279.7963 118.0786 300.3236 -12.2295 -21.0764 16.6501 -2929.8609 -2363.9922 -453.6585 -74.1565 -1.6632 106.5444 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.1690031999999 AuxInfo=1/0/N:18,16,14,13,15,12,10,8,6,4,3,5,7,9,11,17,1,2/CRV:5.3,6.3,16.3,18.1/rA:47FO1CCCCCCCCCC3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;;s13;s12s13;s14;s1s2s11;s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309188 0.000000 6.790002 7.402031 0.000000 7.914996 8.625403 1.545436 0.000000 5.398772 6.061507 1.545270 2.580244 0.000000 9.281671 9.958161 2.580423 1.544708 3.962340 0.000000 4.393415 4.876587 2.579536 3.962327 1.545320 5.159879 0.000000 10.458989 11.196479 3.961855 2.578833 5.159052 1.544587 6.504793 0.000000 2.993810 3.533618 3.955687 5.151082 2.570867 6.498033 1.544385 7.729844 0.000000 11.816511 12.538282 5.172782 3.973151 6.516951 2.592602 7.751942 1.555483 9.072713 0.000000 2.421252 2.491529 5.143836 6.492696 3.950965 7.724070 2.564361 9.054988 1.556581 10.315862 0.000000 12.018387 12.927080 5.565851 4.556342 6.944963 3.169534 8.070530 2.562622 9.425383 1.515736 10.592567 0.000000 12.918860 13.934735 6.908502 6.341849 8.313029 5.025722 9.128659 4.956829 10.541375 3.979316 11.476762 2.557330 0.000000 12.348558 13.341303 6.722871 6.506388 8.094353 5.329967 8.666446 5.690133 10.092830 4.967309 10.852684 3.674568 1.555017 0.000000 12.451928 13.312726 6.040734 5.314145 7.505171 3.863951 8.441755 3.664766 9.877632 2.558678 10.903662 1.358961 1.515756 2.565417 0.000000 10.861176 11.935105 5.589318 5.567663 6.846900 4.662906 7.338453 5.323265 8.713961 5.030812 9.449317 3.876403 2.595317 1.545229 3.163383 0.000000 1.456159 1.223620 6.455789 7.696452 5.116306 9.021511 3.909497 10.275181 2.545948 11.604586 1.505424 11.910895 12.856307 12.258563 12.289825 10.826258 0.000000 10.530648 11.560776 5.974487 6.328167 7.096463 5.634054 7.262721 6.553051 8.595337 6.392284 9.088853 5.354277 3.970651 2.572404 4.575696 1.543884 10.465634 0.000000 7.187715 7.475170 1.110164 2.179920 2.181770 2.821038 2.805686 4.252249 4.250416 5.312391 5.259974 5.825424 7.125154 6.881542 6.166979 5.869262 6.635688 6.165770 0.000000 6.863852 7.664032 1.110246 2.179109 2.180741 2.795075 2.813420 4.245404 4.244092 5.267992 5.262537 5.355094 6.323117 5.960747 5.660286 4.706010 6.630101 4.965732 1.776274 0.000000 8.092924 8.617147 2.180441 1.110485 2.819931 2.182471 4.255084 2.801470 5.282060 4.272738 6.682418 5.151081 7.169384 7.445528 6.009979 6.602348 7.794333 7.387819 2.526344 3.095102 0.000000 7.778694 8.756372 2.179848 1.110319 2.796396 2.178393 4.244485 2.814947 5.252397 4.248007 6.664791 4.646649 6.409943 6.640952 5.526593 5.627333 7.764919 6.451309 3.095164 2.543587 1.775996 0.000000 5.211939 6.264390 2.179424 2.812396 1.109833 4.243357 2.180180 5.278023 2.789842 6.680051 4.239451 6.990247 8.342631 8.177149 7.638599 6.868842 5.234622 7.177643 3.096162 2.530715 3.156348 2.570684 0.000000 5.636700 6.039381 2.180239 2.804789 1.109971 4.255993 2.180724 5.275158 2.806124 6.709088 4.246680 7.352631 8.965938 8.873965 8.020200 7.716314 5.249415 8.061593 2.541210 3.096087 2.587864 3.106284 1.776207 0.000000 9.328852 10.154505 2.820752 2.181781 4.250750 1.109129 5.285715 2.176899 6.676530 2.792880 7.806273 2.795192 4.200863 4.350830 3.260278 3.575177 9.145852 4.570880 3.167475 2.578641 3.098396 2.527886 4.424415 4.789755 0.000000 9.582012 10.021946 2.804460 2.182051 4.257012 1.110593 5.277778 2.178016 6.688110 2.841944 7.805044 3.574610 5.277844 5.482298 4.018050 4.949078 9.157725 5.791159 2.588552 3.101463 2.547931 3.096198 4.784392 4.467379 1.775238 0.000000 4.514316 5.265488 2.801714 4.248251 2.179791 5.266313 1.110027 6.679759 2.180506 7.812612 2.791001 7.924281 8.690321 8.084023 8.169095 6.685653 4.192379 6.451793 3.116368 2.578096 4.787132 4.446037 2.539516 3.095650 5.156558 5.433105 0.000000 4.980984 4.977214 2.815470 4.252319 2.180024 5.290730 1.109806 6.689006 2.183973 7.851941 2.787983 8.261705 9.309647 8.809279 8.545891 7.573816 4.193103 7.443988 2.584815 3.151464 4.438391 4.781186 3.095289 2.529531 5.489589 5.173201 1.778180 0.000000 10.625401 11.211018 4.261544 2.833227 5.307192 2.179948 6.702833 1.109255 7.841394 2.184988 9.209352 3.498590 5.959692 6.722504 4.589246 6.386305 10.371603 7.568045 4.434358 4.789710 2.601321 3.183939 5.505730 5.189083 3.092294 2.512851 7.048635 6.813548 0.000000 10.339603 11.275802 4.239993 2.784853 5.250193 2.179917 6.667770 1.110220 7.778547 2.186196 9.165457 2.773511 5.107643 5.907212 4.023595 5.445664 10.308324 6.728104 4.776912 4.450860 3.081403 2.562903 5.133509 5.408181 2.553790 3.094064 6.805743 7.024196 1.776786 0.000000 3.384743 3.481813 4.251253 5.273923 2.803249 6.689665 2.181386 7.815858 1.107652 9.220739 2.190633 9.737638 11.071091 10.735512 10.283099 9.418481 2.787599 9.413479 4.455833 4.785076 5.169438 5.427458 3.113283 2.581579 7.039603 6.834539 3.096281 2.540081 7.770601 7.892018 0.000000 2.645083 3.875661 4.249780 5.281889 2.814554 6.679266 2.183938 7.819001 1.105717 9.196680 2.184474 9.460924 10.559630 10.150177 9.977594 8.721166 2.778510 8.647801 4.788791 4.433026 5.484861 5.147912 2.577244 3.152583 6.790093 7.040464 2.531879 3.099683 7.989818 7.710677 1.780731 0.000000 12.626947 13.359238 6.076301 4.750771 7.329893 3.524878 8.644342 2.176259 9.900414 1.110383 11.203652 2.154190 4.576438 5.763412 3.248587 5.961376 12.444550 7.381941 6.242686 6.254232 4.882185 4.922978 7.437207 7.419558 3.830126 3.795594 8.768362 8.766240 2.432155 2.538870 9.975803 9.988342 0.000000 12.062924 12.605106 5.289609 4.271962 6.711575 2.811104 7.836099 2.190991 9.221531 1.108394 10.383473 2.159129 4.199168 5.038420 2.683759 5.217148 11.722365 6.455769 5.196059 5.421323 4.500678 4.791647 7.045489 6.869648 3.080078 2.608183 7.919509 7.779978 2.557016 3.101638 9.347798 9.472315 1.780228 0.000000 2.616870 3.186692 5.255612 6.664596 4.231902 7.792000 2.792232 9.175621 2.179014 10.357668 1.106415 10.477455 11.129778 10.394440 10.692696 8.951654 2.130184 8.457907 5.434349 5.138093 7.026606 6.784294 4.421136 4.773772 7.716140 7.911113 2.560238 3.122361 9.458177 9.257280 3.094208 2.512281 11.294507 10.445620 0.000000 3.363050 2.668524 5.283578 6.688708 4.253688 7.829139 2.812404 9.203643 2.201042 10.408018 1.103493 10.756556 11.640593 10.987386 11.003628 9.653163 2.126466 9.254942 5.164904 5.469671 6.813834 7.031990 4.785896 4.446815 7.963841 7.752998 3.137555 2.580235 9.304469 9.441992 2.550798 3.103705 11.313781 10.358978 1.794383 0.000000 11.967973 13.051285 5.828005 4.752162 7.077581 3.594629 8.257123 2.884993 9.523480 2.228331 10.737979 1.103086 2.781107 3.952075 2.121053 4.014357 11.993222 5.539152 6.274669 5.568294 5.390704 4.578767 6.948051 7.520425 3.153434 4.254681 8.076407 8.587744 3.853025 2.646991 9.863370 9.430360 2.587402 3.124368 10.592834 11.010767 0.000000 12.827500 14.001897 7.052540 6.396869 8.355638 5.214452 9.239797 5.023330 10.573680 4.195212 11.566744 2.679691 1.108350 2.190364 2.157921 2.824600 12.886469 4.262184 7.431154 6.449078 7.249119 6.272112 8.238337 9.026506 4.369036 5.678184 8.786797 9.547051 6.064854 4.928842 11.117553 10.476973 4.685325 4.674854 11.203996 11.831899 2.438113 0.000000 14.014458 14.995567 7.936718 7.335144 9.369140 5.952427 10.182552 5.750632 11.613553 4.571453 12.534171 3.239863 1.110624 2.175318 2.153891 3.527858 13.928236 4.742910 8.088738 7.381571 8.105620 7.437739 9.427236 9.990828 5.205770 6.113439 9.751728 10.317439 6.680791 5.943445 12.128762 11.655150 4.999688 4.684985 12.186045 12.663600 3.505067 1.780059 0.000000 12.583709 13.401394 6.833803 6.718584 8.265131 5.476715 8.750850 5.935015 10.231531 5.141229 10.918608 4.051313 2.188024 1.110320 2.791331 2.179759 12.369104 2.799686 6.812449 6.120259 7.600811 7.025930 8.491529 9.007804 4.585636 5.402036 8.197430 8.753919 6.886002 6.340756 10.848981 10.405453 5.976826 4.968198 10.484110 10.942284 4.578973 3.102938 2.530225 0.000000 12.993682 14.072275 7.679693 7.508020 8.993021 6.387115 9.498875 6.713401 10.886713 5.964402 11.583755 4.590618 2.183820 1.109442 3.501612 2.178204 12.967343 2.796681 7.878917 6.850578 8.476590 7.566331 9.014453 9.822297 5.378690 6.579952 8.837285 9.680805 7.762692 6.844268 11.587809 10.893489 6.687488 6.079433 11.048522 11.753535 4.719791 2.544936 2.438927 1.776626 0.000000 12.645384 13.328002 6.105399 5.497075 7.630044 3.984702 8.481636 3.940260 9.970343 2.784390 10.929733 2.121650 2.229213 2.881936 1.103144 3.568296 12.358010 4.765710 6.030613 5.786018 6.115462 5.913512 7.917429 8.098278 3.509580 3.826691 8.247254 8.441589 4.723530 4.552584 10.343156 10.189612 3.520348 2.444751 10.750320 10.918663 3.096306 3.124080 2.595126 2.660436 3.860079 0.000000 10.760464 12.022056 5.775775 5.639552 6.908100 4.874029 7.485281 5.392463 8.762042 5.208322 9.566844 3.961146 2.817472 2.176271 3.517026 1.109654 10.870513 2.183274 6.246266 4.882891 6.698222 5.478962 6.751139 7.796386 3.779305 5.381886 6.818965 7.872748 6.492119 5.285387 9.482498 8.629730 6.049846 5.612061 9.051532 9.891485 3.787249 2.592525 3.786567 3.092554 2.529483 4.187084 0.000000 10.258290 11.226868 4.589034 4.533158 5.926634 3.597545 6.507223 4.384058 7.930409 4.240518 8.747129 3.320298 2.820721 2.176908 2.811147 1.108159 10.146667 2.185052 4.830576 3.787538 5.546435 4.700981 6.031482 6.738884 2.523235 3.853317 5.963533 6.698431 5.412363 4.612254 8.561289 8.001371 5.253365 4.384768 8.350526 8.910354 3.608078 3.140459 3.846957 2.533474 3.091056 3.118031 1.773519 0.000000 10.763765 11.588260 6.076910 6.533607 7.262821 5.770624 7.328478 6.772468 8.720860 6.544719 9.126479 5.641240 4.294916 2.842049 4.735735 2.198154 10.553184 1.106612 6.067121 5.131360 7.532532 6.834213 7.506319 8.183099 4.793435 5.713659 6.555661 7.344255 7.717962 7.116280 9.507987 8.909397 7.568429 6.418798 8.524888 9.160857 6.022182 4.826692 4.957556 2.615930 3.163958 4.666021 3.109511 2.549977 0.000000 11.255507 12.373603 7.027897 7.354319 8.095632 6.650136 8.222248 7.471064 9.496298 7.213548 9.928165 6.042274 4.288610 2.836571 5.186181 2.199143 11.263960 1.106638 7.257301 5.997116 8.426739 7.399661 8.106953 9.085846 5.565862 6.847400 7.355263 8.442634 8.516885 7.575162 10.358226 9.489808 8.144504 7.317055 9.225584 10.131532 6.131569 4.484143 4.904732 3.157957 2.606921 5.440457 2.551883 3.111048 1.785513 0.000000 9.506558 10.604532 5.462180 5.999868 6.413911 5.572043 6.458981 6.637906 7.713035 6.733275 8.151880 5.813695 4.792815 3.536877 5.242623 2.204370 9.491645 1.105803 5.739689 4.385599 7.081199 6.062014 6.443064 7.438880 4.537782 5.802518 5.572446 6.718972 7.623050 6.744666 8.588485 7.721447 7.754255 6.859225 7.471293 8.379485 5.919578 4.951562 5.668602 3.818269 3.812162 5.478420 2.530496 2.536336 1.787369 1.787129 0.000000 0.5725748 0.0869200 0.0775336 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= 224 224 224 224 224 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 68361 LenC2= 10880 LenP2D= 33182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.32D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 224 224 224 224 224 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -800.551878241164 -800.596008352876 -0.044130111711 -800.939195090031 -0.343186737156 -800.538307171134 0.400887918898 -801.042942862217 -0.504635691083 -801.089138641127 -0.046195778911 -801.090378006851 -0.001239365724 -801.090452054909 -0.000074048058 -801.090458363707 -0.000006308798 -801.090659728307 -0.000201364601 -801.090660205996 -0.000000477689 -801.090660475445 -0.000000269449 -801.090661120899 -0.000000645454 -801.090661134085 -0.000000013187 -801.090661134661 -0.000000000576 -801.090661134651 0.000000000010 -801.090661135 16 7.975860507853e+02 -4.313191541541e+03 1.491165076628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191432 IEndB= 191432 NGot= 402653184 MDV= 402535275 LenX= 402535275 LenY= 402478190 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.55798974e+00 -7.98457924e-02 2.11864547e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 9 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003835162 -0.064729161 -0.031824456 0.043806732 0.051485985 0.018481318 0.001436719 -0.005194820 -0.002908647 -0.002049660 0.005044614 0.002975551 -0.001055497 0.004913295 0.002607120 -0.000381815 -0.003312948 -0.004136081 0.002651765 -0.003747461 -0.002316989 -0.000600755 -0.003285423 0.003394263 0.001574617 -0.001666413 -0.001122444 -0.004295518 -0.011205057 0.002219618 -0.010121524 0.005911350 0.004633092 0.007594451 -0.016755804 0.008172520 -0.010895595 0.002923645 -0.003467226 -0.002355269 0.002650643 -0.003337694 -0.008268604 0.016281360 -0.008102710 0.001166673 -0.001730988 0.001248228 -0.028121931 0.015790716 0.012616651 0.004782871 0.002079468 -0.000187184 0.000369700 -0.000879349 0.001765321 -0.000213839 0.000775422 -0.001750561 0.000416551 -0.001028302 0.001795599 -0.000305646 0.000856527 -0.001809733 -0.000224034 0.001024503 -0.001439192 0.000284290 -0.000502460 0.001699081 0.000370818 0.000027470 -0.001166826 0.000325454 -0.001090640 0.002248677 -0.000274740 0.000868165 -0.001748111 0.000284287 -0.000837875 0.001792569 0.001482147 -0.000658867 0.001135065 -0.000110738 0.000815899 -0.001950812 -0.000311287 0.001562854 0.000037826 -0.000114167 0.000900767 0.001298311 0.000714181 -0.001628708 -0.000884289 -0.000105664 0.002107396 -0.000810871 0.003406630 -0.003994703 0.001306893 0.002354502 -0.000935365 -0.004716939 -0.001240514 0.002925196 -0.007779802 0.001443929 -0.001313923 0.000885444 -0.001042715 0.001522403 0.000903707 0.000333362 -0.000678860 0.002216613 0.000446026 0.001823326 -0.001071089 0.000808775 -0.003149532 0.007683284 -0.001028782 0.000027192 -0.001659681 -0.000584886 -0.000183021 0.000424581 -0.001680007 -0.000225171 0.006699998 -0.003819992 0.004729789 -0.003434890 0.006983862 0.001686870 -0.000615102 0.064729161 0.009697293 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -801.107428348678 -801.107455415601 -0.000027066923 -801.107455463541 -0.000000047940 -801.107455460229 0.000000003313 -801.107455507298 -0.000000047070 -801.107455508716 -0.000000001417 -801.107455508789 -0.000000000074 -801.107455508777 0.000000000012 -801.107455509 8 7.967694169346e+02 -4.295559044491e+03 1.482860074534e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191432 IEndB= 191432 NGot= 402653184 MDV= 402535275 LenX= 402535275 LenY= 402478190 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.273552 -18.802054 -10.067736 -9.936989 -9.916875 -9.904395 -9.896537 -9.893081 -9.892756 -9.892412 -9.892236 -9.892079 -9.890179 -9.888938 -9.888886 -9.885965 -9.885294 -9.879677 -1.100732 -0.998943 -0.753156 -0.735689 -0.725286 -0.711222 -0.690107 -0.669193 -0.642556 -0.616283 -0.582071 -0.558784 -0.535847 -0.527904 -0.518260 -0.514315 -0.503128 -0.487432 -0.460982 -0.443786 -0.428123 -0.425796 -0.417325 -0.409689 -0.399069 -0.389995 -0.384991 -0.376717 -0.374214 -0.370762 -0.366778 -0.358906 -0.348854 -0.339712 -0.330387 -0.327776 -0.324182 -0.320521 -0.318646 -0.310775 -0.308083 -0.299557 -0.292232 -0.290352 -0.288853 -0.282343 -0.279817 -0.277148 -0.273312 -0.272895 -0.270448 -0.260549 -0.204630 -0.079470 -0.011325 0.039770 0.072547 0.076346 0.086804 0.089470 0.090831 0.092309 0.101684 0.110858 0.113746 0.116155 0.122767 0.126921 0.131653 0.136198 0.141936 0.145488 0.149558 0.150412 0.156782 0.161206 0.165600 0.167409 0.171154 0.177556 0.179673 0.180813 0.182380 0.186383 0.187280 0.192108 0.195063 0.198778 0.205344 0.210187 0.213708 0.218332 0.222715 0.226722 0.228932 0.239668 0.246990 0.250843 0.257361 0.258027 0.269837 0.275923 0.280448 0.288651 0.292606 0.295097 0.296718 0.302366 0.304926 0.312019 0.317151 0.322993 0.333699 0.337353 0.341932 0.348436 0.360949 0.366601 0.370417 0.370783 0.386249 0.390239 0.393023 0.401200 0.406697 0.416381 0.429844 0.437795 0.439157 0.450808 0.455583 0.464219 0.475144 0.482669 0.487619 0.493084 0.498824 0.511545 0.515339 0.533815 0.549961 0.553777 0.562433 0.575149 0.582297 0.618063 0.639857 0.649687 0.656241 0.706832 0.718658 0.763128 0.806145 0.820356 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0.26905 0.51187 0.25482 0.51114 0.28355 0.51308 0.28603 0.50478 0.25096 0.50809 0.25321 0.51569 0.26186 0.51296 0.28825 0.51089 0.28442 0.51345 0.29844 0.51399 0.29047 0.51560 0.26290 0.51369 0.29671 0.51395 0.27386 0.51075 0.28112 0.51073 0.28170 0.51139 0.27600 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 F O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.212503 -0.155658 -0.382805 -0.372343 -0.384068 -0.367006 -0.363671 -0.391711 -0.391915 -0.475236 -0.478492 -0.186110 -0.469596 -0.353227 -0.183263 -0.345329 0.247742 -0.687185 0.194083 0.194167 0.189342 0.191584 0.198149 0.197288 0.210364 0.187595 0.195976 0.197909 0.200662 0.193653 0.217955 0.233307 0.205313 0.200887 0.244264 0.238699 0.222443 0.198783 0.204694 0.188110 0.195541 0.221504 0.189603 0.212189 0.208133 0.207572 0.212608 0.00000 -1.54360256e+00 5.82952722e-02 4.14790867e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9234 0.1482 1.0543 4.0653 -162.9044 -110.0540 -113.1316 -1.2233 6.5552 0.6486 -34.2077 18.6427 15.5651 -1.2233 6.5552 0.6486 -395.0331 -15.2055 2.1658 29.2046 12.7148 31.9275 -2.4659 -6.2879 -0.2057 8.4705 -18763.1677 -2386.7002 -350.9746 -101.9336 146.3383 132.7804 58.0695 6.7210 82.7495 -2662.2799 -2522.7935 -458.7943 77.7115 9.7893 20.9841 0 -801.1074555 6.962E-9 1.264E-5 -25.432603,13.8603545,11.5722485,-0.9094576,4.8736131,0.4822537 C01 [X(C16H29F1O1)] -1.5436026 0.0582953 0.4147909 @ -0.000008570 0.000001985 -0.000045163 0.000022247 -0.000018468 0.000008653 0.000003658 -0.000003306 -0.000001315 -0.000004386 0.000003458 0.000004292 -0.000000539 0.000005641 0.000002167 0.000008537 -0.000013536 -0.000008000 0.000022705 0.000006553 -0.000004236 -0.000012334 0.000003471 0.000008488 -0.000006859 0.000004977 0.000034122 0.000013544 -0.000012382 -0.000005578 -0.000006798 -0.000026773 -0.000054812 0.000004678 0.000037151 0.000000942 -0.000011909 0.000009005 -0.000000970 -0.000008903 -0.000008897 -0.000007222 0.000008111 -0.000028889 -0.000003993 0.000004452 0.000012428 -0.000006177 -0.000028777 0.000051688 0.000060262 -0.000008133 -0.000013257 0.000003840 0.000001221 -0.000001888 0.000002334 -0.000003796 0.000002058 -0.000003176 -0.000000808 -0.000001669 -0.000004604 0.000004122 0.000003002 -0.000003168 0.000001112 0.000003607 -0.000000614 0.000001321 -0.000002821 -0.000002183 -0.000004482 0.000002566 -0.000005938 0.000000304 0.000001285 0.000002864 -0.000004005 0.000001832 0.000002643 -0.000000814 0.000000655 0.000004634 0.000005366 -0.000002948 -0.000007421 0.000005218 -0.000000890 -0.000005900 -0.000002343 -0.000002095 -0.000003793 0.000007237 0.000006777 -0.000007205 -0.000001258 0.000004837 -0.000002155 0.000000409 -0.000002117 0.000003421 0.000013130 0.000002238 -0.000001963 -0.000011256 -0.000006701 0.000025898 0.000000457 -0.000006822 -0.000004714 -0.000005926 -0.000004400 -0.000007173 0.000011917 -0.000002213 0.000004117 0.000000598 0.000000846 0.000006911 0.000003309 -0.000001037 0.000005926 -0.000014884 -0.000007477 0.000000056 0.000003800 -0.000002067 -0.000000642 -0.000000824 -0.000000272 0.000005283 0.000000080 -0.000000290 0.000007381 -0.000003999 0.000003903 0.000002634 0.000004071 0.000001257 0.000001247 227.1690031999999 AuxInfo=1/0/N:18,16,14,13,15,12,10,8,6,4,3,5,7,9,11,17,1,2/CRV:5.3,6.3,16.3,18.1/rA:47FO1CCCCCCCCCC3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;;s13;s12s13;s14;s1s2s11;s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000180792 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C16H29FO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.1690031999999 0 1 AuxInfo=1/0/N:18,16,14,13,15,12,10,8,6,4,3,5,7,9,11,17,1,2/CRV:5.3,6.3,16.3,18.1/rA:47FO1CCCCCCCCCC3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;;s13;s12s13;s14;s1s2s11;s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27471.inp" -scrdir="/scratch/" chk=000180792-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 000180792 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 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000037 0.085357 0.025200 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.973061e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1214.8220953111 238 548 238 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.1690031999999 AuxInfo=1/0/N:18,16,14,13,15,12,10,8,6,4,3,5,7,9,11,17,1,2/CRV:5.3,6.3,16.3,18.1/rA:47FO1CCCCCCCCCC3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;;s13;s12s13;s14;s1s2s11;s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309188 0.000000 6.790002 7.402032 0.000000 7.914996 8.625403 1.545436 0.000000 5.398771 6.061507 1.545271 2.580243 0.000000 9.281671 9.958160 2.580422 1.544708 3.962340 0.000000 4.393416 4.876587 2.579537 3.962327 1.545320 5.159878 0.000000 10.458988 11.196479 3.961855 2.578833 5.159052 1.544587 6.504793 0.000000 2.993809 3.533617 3.955688 5.151083 2.570867 6.498033 1.544386 7.729844 0.000000 11.816511 12.538282 5.172781 3.973152 6.516951 2.592602 7.751942 1.555484 9.072713 0.000000 2.421251 2.491529 5.143836 6.492696 3.950965 7.724070 2.564361 9.054987 1.556580 10.315862 0.000000 12.018387 12.927080 5.565851 4.556342 6.944963 3.169535 8.070529 2.562623 9.425383 1.515736 10.592567 0.000000 12.918860 13.934735 6.908501 6.341849 8.313028 5.025721 9.128658 4.956829 10.541375 3.979316 11.476762 2.557330 0.000000 12.348558 13.341303 6.722870 6.506388 8.094353 5.329967 8.666446 5.690133 10.092831 4.967309 10.852685 3.674568 1.555017 0.000000 12.451929 13.312726 6.040734 5.314146 7.505171 3.863952 8.441755 3.664766 9.877633 2.558678 10.903662 1.358961 1.515755 2.565417 0.000000 10.861176 11.935105 5.589318 5.567664 6.846901 4.662907 7.338453 5.323265 8.713962 5.030812 9.449318 3.876403 2.595317 1.545228 3.163383 0.000000 1.456159 1.223620 6.455789 7.696452 5.116306 9.021511 3.909497 10.275180 2.545948 11.604586 1.505424 11.910895 12.856307 12.258563 12.289826 10.826258 0.000000 10.530648 11.560776 5.974487 6.328167 7.096464 5.634054 7.262721 6.553052 8.595337 6.392285 9.088853 5.354277 3.970651 2.572404 4.575697 1.543884 10.465634 0.000000 7.187715 7.475170 1.110164 2.179920 2.181770 2.821037 2.805686 4.252248 4.250417 5.312391 5.259974 5.825423 7.125153 6.881542 6.166979 5.869262 6.635688 6.165769 0.000000 6.863851 7.664032 1.110245 2.179109 2.180740 2.795074 2.813419 4.245404 4.244092 5.267992 5.262537 5.355094 6.323117 5.960748 5.660287 4.706012 6.630101 4.965733 1.776273 0.000000 8.092924 8.617147 2.180441 1.110485 2.819931 2.182470 4.255085 2.801469 5.282061 4.272738 6.682418 5.151081 7.169384 7.445527 6.009979 6.602349 7.794333 7.387819 2.526343 3.095101 0.000000 7.778694 8.756372 2.179847 1.110319 2.796396 2.178393 4.244484 2.814947 5.252398 4.248008 6.664791 4.646649 6.409942 6.640953 5.526594 5.627334 7.764918 6.451310 3.095163 2.543587 1.775996 0.000000 5.211938 6.264390 2.179425 2.812396 1.109834 4.243357 2.180180 5.278023 2.789842 6.680051 4.239451 6.990247 8.342631 8.177150 7.638600 6.868843 5.234621 7.177643 3.096162 2.530715 3.156348 2.570684 0.000000 5.636700 6.039381 2.180240 2.804789 1.109971 4.255993 2.180725 5.275158 2.806124 6.709089 4.246680 7.352631 8.965939 8.873965 8.020201 7.716315 5.249415 8.061594 2.541211 3.096087 2.587864 3.106284 1.776208 0.000000 9.328851 10.154505 2.820751 2.181781 4.250750 1.109129 5.285715 2.176899 6.676530 2.792880 7.806273 2.795192 4.200863 4.350830 3.260279 3.575178 9.145852 4.570880 3.167474 2.578642 3.098396 2.527886 4.424415 4.789756 0.000000 9.582013 10.021946 2.804460 2.182053 4.257012 1.110593 5.277778 2.178017 6.688111 2.841944 7.805044 3.574610 5.277843 5.482298 4.018050 4.949078 9.157726 5.791159 2.588552 3.101463 2.547931 3.096199 4.784393 4.467380 1.775238 0.000000 4.514316 5.265488 2.801714 4.248251 2.179791 5.266312 1.110026 6.679759 2.180506 7.812612 2.791001 7.924281 8.690320 8.084023 8.169095 6.685654 4.192379 6.451793 3.116368 2.578095 4.787132 4.446037 2.539516 3.095650 5.156558 5.433105 0.000000 4.980984 4.977214 2.815471 4.252319 2.180024 5.290730 1.109805 6.689006 2.183974 7.851941 2.787983 8.261705 9.309647 8.809279 8.545892 7.573817 4.193103 7.443988 2.584816 3.151464 4.438391 4.781186 3.095289 2.529531 5.489589 5.173202 1.778180 0.000000 10.625400 11.211018 4.261543 2.833227 5.307192 2.179948 6.702833 1.109255 7.841394 2.184988 9.209352 3.498591 5.959692 6.722504 4.589247 6.386306 10.371602 7.568045 4.434357 4.789709 2.601321 3.183939 5.505730 5.189083 3.092294 2.512851 7.048635 6.813548 0.000000 10.339603 11.275802 4.239992 2.784852 5.250193 2.179917 6.667770 1.110219 7.778548 2.186196 9.165457 2.773512 5.107643 5.907212 4.023596 5.445664 10.308324 6.728104 4.776911 4.450860 3.081403 2.562904 5.133509 5.408181 2.553790 3.094064 6.805743 7.024196 1.776786 0.000000 3.384743 3.481813 4.251254 5.273923 2.803248 6.689664 2.181386 7.815857 1.107652 9.220738 2.190632 9.737638 11.071090 10.735511 10.283099 9.418482 2.787599 9.413479 4.455833 4.785075 5.169438 5.427457 3.113283 2.581579 7.039602 6.834539 3.096280 2.540080 7.770601 7.892018 0.000000 2.645082 3.875661 4.249780 5.281889 2.814554 6.679266 2.183939 7.819001 1.105717 9.196680 2.184473 9.460924 10.559629 10.150177 9.977595 8.721167 2.778509 8.647801 4.788791 4.433026 5.484862 5.147912 2.577244 3.152583 6.790093 7.040464 2.531880 3.099682 7.989818 7.710677 1.780731 0.000000 12.626946 13.359238 6.076300 4.750771 7.329893 3.524878 8.644342 2.176259 9.900414 1.110383 11.203652 2.154191 4.576439 5.763412 3.248587 5.961377 12.444550 7.381941 6.242686 6.254232 4.882184 4.922978 7.437208 7.419558 3.830126 3.795594 8.768362 8.766240 2.432155 2.538870 9.975802 9.988342 0.000000 12.062924 12.605107 5.289609 4.271963 6.711575 2.811104 7.836099 2.190992 9.221531 1.108395 10.383473 2.159130 4.199168 5.038419 2.683759 5.217148 11.722366 6.455769 5.196058 5.421323 4.500678 4.791647 7.045490 6.869649 3.080079 2.608182 7.919509 7.779978 2.557017 3.101638 9.347798 9.472316 1.780228 0.000000 2.616870 3.186692 5.255612 6.664596 4.231902 7.792000 2.792233 9.175621 2.179013 10.357669 1.106416 10.477455 11.129778 10.394441 10.692696 8.951655 2.130184 8.457907 5.434350 5.138093 7.026607 6.784294 4.421136 4.773773 7.716141 7.911114 2.560238 3.122361 9.458177 9.257280 3.094208 2.512281 11.294507 10.445620 0.000000 3.363050 2.668525 5.283578 6.688707 4.253688 7.829139 2.812404 9.203642 2.201041 10.408018 1.103493 10.756556 11.640592 10.987386 11.003628 9.653164 2.126466 9.254941 5.164905 5.469670 6.813834 7.031990 4.785895 4.446815 7.963840 7.752998 3.137555 2.580234 9.304469 9.441991 2.550797 3.103705 11.313781 10.358978 1.794384 0.000000 11.967972 13.051285 5.828005 4.752162 7.077582 3.594629 8.257123 2.884994 9.523481 2.228331 10.737979 1.103086 2.781107 3.952075 2.121053 4.014357 11.993222 5.539153 6.274668 5.568294 5.390704 4.578767 6.948051 7.520425 3.153434 4.254680 8.076407 8.587744 3.853025 2.646991 9.863370 9.430360 2.587403 3.124368 10.592835 11.010767 0.000000 12.827499 14.001897 7.052539 6.396869 8.355638 5.214452 9.239796 5.023330 10.573680 4.195212 11.566744 2.679690 1.108351 2.190364 2.157921 2.824600 12.886469 4.262184 7.431153 6.449078 7.249119 6.272112 8.238337 9.026506 4.369036 5.678184 8.786797 9.547051 6.064854 4.928842 11.117552 10.476973 4.685326 4.674854 11.203996 11.831898 2.438113 0.000000 14.014458 14.995566 7.936717 7.335144 9.369140 5.952427 10.182551 5.750632 11.613553 4.571453 12.534170 3.239863 1.110624 2.175318 2.153890 3.527858 13.928235 4.742910 8.088737 7.381571 8.105619 7.437739 9.427236 9.990829 5.205769 6.113438 9.751727 10.317439 6.680791 5.943444 12.128761 11.655150 4.999688 4.684984 12.186045 12.663600 3.505066 1.780059 0.000000 12.583709 13.401394 6.833803 6.718584 8.265132 5.476715 8.750850 5.935015 10.231532 5.141229 10.918609 4.051312 2.188024 1.110320 2.791331 2.179759 12.369105 2.799687 6.812449 6.120259 7.600811 7.025930 8.491530 9.007805 4.585636 5.402036 8.197430 8.753919 6.886002 6.340757 10.848981 10.405453 5.976827 4.968198 10.484111 10.942284 4.578973 3.102938 2.530224 0.000000 12.993682 14.072275 7.679692 7.508020 8.993021 6.387114 9.498874 6.713401 10.886712 5.964402 11.583755 4.590618 2.183819 1.109442 3.501612 2.178203 12.967342 2.796681 7.878916 6.850579 8.476590 7.566331 9.014453 9.822297 5.378690 6.579951 8.837285 9.680805 7.762691 6.844267 11.587808 10.893488 6.687489 6.079432 11.048522 11.753534 4.719791 2.544936 2.438927 1.776625 0.000000 12.645383 13.328001 6.105398 5.497075 7.630044 3.984701 8.481636 3.940260 9.970343 2.784390 10.929733 2.121650 2.229214 2.881936 1.103144 3.568296 12.358010 4.765710 6.030612 5.786018 6.115461 5.913512 7.917429 8.098278 3.509580 3.826690 8.247254 8.441589 4.723530 4.552584 10.343155 10.189612 3.520348 2.444750 10.750320 10.918662 3.096307 3.124081 2.595127 2.660436 3.860079 0.000000 10.760464 12.022057 5.775775 5.639552 6.908101 4.874029 7.485281 5.392463 8.762043 5.208322 9.566845 3.961146 2.817471 2.176271 3.517026 1.109654 10.870513 2.183275 6.246266 4.882892 6.698222 5.478962 6.751139 7.796387 3.779305 5.381886 6.818966 7.872748 6.492119 5.285387 9.482498 8.629731 6.049847 5.612061 9.051533 9.891485 3.787249 2.592524 3.786566 3.092555 2.529483 4.187084 0.000000 10.258290 11.226868 4.589033 4.533158 5.926634 3.597544 6.507222 4.384057 7.930408 4.240518 8.747129 3.320297 2.820721 2.176909 2.811147 1.108160 10.146666 2.185053 4.830575 3.787538 5.546435 4.700980 6.031481 6.738884 2.523234 3.853316 5.963532 6.698430 5.412362 4.612254 8.561288 8.001371 5.253365 4.384768 8.350526 8.910353 3.608078 3.140459 3.846957 2.533475 3.091056 3.118031 1.773520 0.000000 10.763765 11.588260 6.076909 6.533608 7.262821 5.770623 7.328477 6.772468 8.720859 6.544718 9.126479 5.641240 4.294916 2.842049 4.735735 2.198154 10.553184 1.106611 6.067120 5.131360 7.532532 6.834213 7.506319 8.183099 4.793435 5.713659 6.555661 7.344255 7.717962 7.116279 9.507986 8.909397 7.568429 6.418797 8.524888 9.160856 6.022181 4.826692 4.957556 2.615930 3.163958 4.666021 3.109511 2.549977 0.000000 11.255507 12.373603 7.027897 7.354320 8.095632 6.650136 8.222248 7.471065 9.496299 7.213549 9.928166 6.042274 4.288610 2.836571 5.186182 2.199143 11.263961 1.106639 7.257301 5.997117 8.426739 7.399662 8.106953 9.085847 5.565863 6.847401 7.355264 8.442634 8.516885 7.575163 10.358226 9.489809 8.144505 7.317055 9.225585 10.131532 6.131569 4.484143 4.904732 3.157957 2.606921 5.440458 2.551884 3.111049 1.785513 0.000000 9.506558 10.604532 5.462179 5.999869 6.413911 5.572042 6.458981 6.637905 7.713036 6.733275 8.151880 5.813694 4.792814 3.536877 5.242623 2.204370 9.491646 1.105803 5.739689 4.385600 7.081199 6.062014 6.443063 7.438880 4.537781 5.802518 5.572446 6.718972 7.623050 6.744666 8.588484 7.721447 7.754255 6.859224 7.471294 8.379484 5.919578 4.951562 5.668601 3.818269 3.812162 5.478419 2.530496 2.536335 1.787369 1.787129 0.000000 C16H29FO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.1690031999999 AuxInfo=1/0/N:18,16,14,13,15,12,10,8,6,4,3,5,7,9,11,17,1,2/CRV:5.3,6.3,16.3,18.1/rA:47FO1CCCCCCCCCC3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;;s13;s12s13;s14;s1s2s11;s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5725748 0.0869200 0.0775336 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= 13861 NPrTT= 68361 LenC2= 10880 LenP2D= 33182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.32D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 224 224 224 224 224 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -800.597440218090 -800.620837542136 -0.023397324046 -800.922544609616 -0.301707067480 -799.494529786751 1.428014822865 -800.969873058752 -1.475343272001 -801.104467482106 -0.134594423354 -801.105971312413 -0.001503830307 -801.107410757284 -0.001439444870 -801.107441102561 -0.000030345277 -801.107442576579 -0.000001474018 -801.107443412318 -0.000000835739 -801.107443257858 0.000000154460 -801.107443590545 -0.000000332687 -801.107443608065 -0.000000017520 -801.107443609810 -0.000000001744 -801.107443609890 -0.000000000080 -801.107443609900 -0.000000000011 -801.107443610 17 7.967694691914e+02 -4.295559037870e+03 1.482860029758e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191836 IEndB= 191836 NGot= 402653184 MDV= 402534871 LenX= 402534871 LenY= 402477786 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652472 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= 660000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 1.76D+02 6.75D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 6.29D+01 2.26D+00. 141 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.91D-01 6.35D-02. 140 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 4.16D-05 5.29D-04. 58 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 2.21D-09 5.53D-06. 3 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 1.36D-13 3.81D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 624 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.941 2.416 179.167 1.346 -4.467 146.308 278.171 25.032 280.349 5.187 -7.625 273.814 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3738.500S 2017-09-20T10:37:48.000+02:00 -24.27355 -18.80205 -10.06774 -9.93699 -9.91687 -9.90439 -9.89654 -9.89308 -9.89276 -9.89241 -9.89224 -9.89208 -9.89018 -9.88894 -9.88888 -9.88596 -9.88530 -9.87967 -1.10073 -0.99894 -0.75316 -0.73569 -0.72529 -0.71122 -0.69011 -0.66919 -0.64256 -0.61628 -0.58207 -0.55878 -0.53585 -0.52790 -0.51826 -0.51432 -0.50313 -0.48743 -0.46098 -0.44379 -0.42812 -0.42580 -0.41732 -0.40969 -0.39907 -0.39000 -0.38499 -0.37672 -0.37421 -0.37076 -0.36678 -0.35891 -0.34885 -0.33971 -0.33039 -0.32778 -0.32418 -0.32052 -0.31865 -0.31077 -0.30808 -0.29956 -0.29223 -0.29035 -0.28885 -0.28234 -0.27982 -0.27715 -0.27331 -0.27290 -0.27045 -0.26055 -0.20463 -0.07947 -0.01132 0.03977 0.07255 0.07634 0.08681 0.08947 0.09083 0.09231 0.10169 0.11086 0.11375 0.11616 0.12278 0.12692 0.13166 0.13620 0.14194 0.14549 0.14956 0.15042 0.15679 0.16121 0.16560 0.16741 0.17115 0.17756 0.17967 0.18082 0.18238 0.18638 0.18728 0.19210 0.19506 0.19878 0.20534 0.21019 0.21371 0.21833 0.22271 0.22672 0.22893 0.23967 0.24699 0.25084 0.25736 0.25803 0.26984 0.27592 0.28045 0.28865 0.29260 0.29509 0.29673 0.30237 0.30492 0.31202 0.31715 0.32299 0.33371 0.33735 0.34193 0.34843 0.36094 0.36660 0.37041 0.37078 0.38625 0.39024 0.39303 0.40120 0.40670 0.41639 0.42984 0.43779 0.43917 0.45081 0.45558 0.46422 0.47514 0.48266 0.48761 0.49308 0.49883 0.51155 0.51534 0.53382 0.54996 0.55378 0.56244 0.57515 0.58230 0.61806 0.63986 0.64968 0.65624 0.70684 0.71866 0.76313 0.80615 0.82036 0.83067 0.85688 0.87039 0.89160 0.89825 0.90852 0.91270 0.93339 0.93707 0.96043 0.96913 0.97384 0.98598 0.99308 0.99565 1.00731 1.01031 1.01725 1.02409 1.03438 1.04382 1.06356 1.08889 1.10017 1.10187 1.12602 1.13150 1.13710 1.13842 1.14239 1.15791 1.16744 1.17459 1.17798 1.19954 1.22229 1.23891 1.29464 1.31298 1.33702 1.36369 1.37351 1.38041 1.39321 1.43542 1.53846 1.58613 1.84192 22.37150 22.42268 22.49924 22.52017 22.54709 22.57845 22.60318 22.61131 22.63085 22.65489 22.66192 22.67341 22.67415 22.68498 22.69602 22.73697 41.47391 52.94182 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 F O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.212499 -0.155654 -0.382763 -0.372371 -0.384059 -0.367084 -0.363634 -0.391643 -0.391904 -0.475323 -0.478478 -0.186082 -0.469622 -0.353120 -0.183220 -0.345223 0.247748 -0.687234 0.194081 0.194151 0.189342 0.191590 0.198142 0.197270 0.210393 0.187610 0.195955 0.197901 0.200681 0.193629 0.217934 0.233311 0.205317 0.200889 0.244253 0.238692 0.222421 0.198786 0.204705 0.188070 0.195508 0.221486 0.189568 0.212162 0.208134 0.207575 0.212610 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 F O C C C C C C C C C C C C C C C C -0.212499 -0.155654 0.005469 0.008562 0.011353 0.030918 0.030222 0.002667 0.059342 -0.069117 0.004466 0.036338 -0.066131 0.030458 0.038266 0.056507 0.247748 -0.058915 0.00000 1.54582310e+00 8.79735011e-03 -4.10388020e-01 2.11941312e+02 2.41581944e+00 1.79166794e+02 1.34640149e+00 -4.46722623e+00 1.46308441e+02 -4.0534 -0.0009 -0.0005 0.0008 0.9551 6.1476 13.8440 16.8687 17.8276 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9701 16.4804 17.5314 32.3314 38.4885 53.0937 60.6264 64.2269 71.9629 94.1964 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