Gaussian 09 GINC-KIMIK2035 CBGUSER 000033235 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.1778999999999 0 1 AuxInfo=1/0/N:14,10,7,17,16,13,2,15,12,9,3,11,4,8,5,6,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3/rA:38NCCCC3C3CC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s1;s6;s5;s1;s6;s8;s9s12;s7;s8;s11;s15s16;s2;s2;s3;s3;s4;s4;s7;s7;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9939.inp" -scrdir="/scratch/" chk=000033235.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033235 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 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 4 7 10 3 4 18 19 5 20 21 22 23 6 9 8 11 14 24 25 12 15 13 26 27 28 29 16 30 13 31 32 33 34 35 17 36 17 37 38 1.4581 1.4639 1.4639 1.5344 1.5278 1.098 1.0941 1.4977 1.0994 1.0952 1.0979 1.0975 1.4045 1.3952 1.4153 1.4044 1.5193 1.0974 1.0971 1.4044 1.4044 1.3917 1.087 1.0942 1.0963 1.0936 1.3951 1.0856 1.3952 1.088 1.0863 1.0953 1.0941 1.0961 1.3952 1.0881 1.3918 1.0863 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 3 3 3 4 4 18 2 2 2 5 5 20 1 1 1 2 2 22 3 3 6 5 5 8 1 1 1 14 14 24 6 6 12 5 5 13 1 1 1 27 27 28 6 6 16 8 8 13 9 9 12 7 7 7 33 33 34 8 8 17 11 11 17 15 15 16 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 7 10 10 4 18 19 18 19 19 5 20 21 20 21 21 2 22 23 22 23 23 6 9 9 8 11 11 14 24 25 24 25 25 12 15 15 13 26 26 27 28 29 28 29 29 16 30 30 13 31 31 12 32 32 33 34 35 34 35 35 17 36 36 17 37 37 16 38 38 110.624 110.6118 110.2882 111.4312 109.8813 106.6749 110.0532 111.577 107.079 112.0478 108.5276 111.3854 108.9275 111.9765 103.5504 110.3282 111.3145 109.63 109.9961 108.3113 107.1622 122.0129 117.2957 120.6914 119.2622 121.4586 119.2792 111.1847 111.8274 109.0385 109.6729 107.7276 107.2223 119.2847 119.2733 121.442 120.0373 120.9603 119.0021 112.3799 112.2922 112.3012 108.033 102.5591 108.7441 120.6714 122.7161 116.606 120.6775 120.5418 118.7806 120.0469 120.0177 119.9354 111.8621 112.6009 109.3778 109.0891 107.2298 106.3987 120.6841 120.535 118.7809 120.0572 119.9787 119.9637 120.0348 119.9481 120.0171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 10 10 10 4 4 4 10 10 10 4 4 4 7 7 7 4 4 4 18 18 18 19 19 19 3 3 3 18 18 18 19 19 19 2 2 20 20 21 21 3 3 9 9 3 3 6 6 5 5 11 11 5 5 8 8 1 1 1 24 24 24 25 25 25 6 6 15 15 6 6 12 12 5 5 26 26 6 6 30 30 8 8 31 31 8 8 36 36 11 11 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 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 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 13 13 13 13 17 17 17 17 17 17 17 17 2 22 23 2 22 23 14 24 25 14 24 25 27 28 29 27 28 29 5 20 21 5 20 21 5 20 21 1 22 23 1 22 23 1 22 23 6 9 6 9 6 9 8 11 8 11 13 26 13 26 12 15 12 15 16 30 16 30 33 34 35 33 34 35 33 34 35 13 31 13 31 17 36 17 36 12 32 12 32 17 37 17 37 9 32 9 32 16 38 16 38 15 38 15 38 -176.0868 61.502 -56.8869 61.4081 -61.0031 -179.392 177.3045 -59.728 58.6714 -60.0017 62.9658 -178.6348 179.437 57.3888 -65.5353 56.7361 -65.3121 171.7638 178.3594 -61.3211 52.0459 -59.3879 60.9316 174.2986 56.3549 176.6744 -69.9586 179.1366 -57.6809 59.1387 56.9831 -179.8344 -63.0148 -61.7387 61.4439 178.2634 -90.0126 89.9938 149.9008 -30.0928 35.9793 -144.0143 179.9949 0.0018 -0.0117 179.9952 -179.9767 -0.193 0.0297 179.8133 -0.0066 -179.9948 179.9867 -0.0015 -179.9904 0.9687 0.0165 -179.0245 -46.7355 76.5434 -165.3846 -170.9325 -47.6536 70.4183 72.6827 -164.0384 -45.9665 0.0072 -179.9805 179.9951 0.0074 -0.0173 179.982 179.9948 -0.0059 -0.029 179.9336 -179.8168 0.1457 -0.0128 -179.7889 179.0848 -0.6913 0.0106 -179.952 179.9985 0.0359 0.0212 179.9578 -179.9781 -0.0415 -0.0061 -179.9426 179.77 -0.1665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 228 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 9223 LenP2D= 29809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.10D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00232 0.00294 0.00413 0.00803 0.00865 0.00962 0.01616 0.01985 0.01996 0.02034 0.02080 0.02091 0.02093 0.02095 0.02149 0.02163 0.02168 0.02171 0.02177 0.02181 0.02419 0.02616 0.03667 0.04183 0.04269 0.04467 0.04866 0.05409 0.05531 0.05621 0.05654 0.05740 0.07133 0.07349 0.08212 0.09370 0.09574 0.09669 0.12163 0.12900 0.12997 0.13081 0.14568 0.15783 0.15993 0.15999 0.16000 0.16000 0.16001 0.16006 0.16010 0.16022 0.16032 0.16103 0.16620 0.19368 0.19702 0.21792 0.22001 0.22046 0.22399 0.22923 0.23256 0.24232 0.24644 0.24918 0.25919 0.26632 0.29301 0.30012 0.30800 0.32961 0.33436 0.33868 0.33930 0.33964 0.33994 0.34035 0.34056 0.34162 0.34188 0.34235 0.34345 0.34373 0.34560 0.35014 0.35038 0.35088 0.35164 0.35248 0.35266 0.35314 0.35523 0.37219 0.38262 0.39329 0.40497 0.41545 0.42068 0.42796 0.43597 0.45642 0.45715 0.45803 0.45842 0.46596 0.50369 RFO step: Lambda=-2.92736714D-08. 1 2 3 0.01364342 0.00009915 0.00000000 0.00005885 0.00000003 0.00000003 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 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 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 2.80686 2.81174 2.79402 2.93971 2.91527 2.09004 2.08969 2.87623 2.09191 2.09514 2.12544 2.09418 2.73662 2.64922 2.74401 2.71551 2.90991 2.12204 2.09191 2.70960 2.71151 2.70057 2.07279 2.08315 2.11954 2.08328 2.64023 2.06915 2.63531 2.07228 2.07043 2.08701 2.08718 2.08925 2.63746 2.07279 2.70297 2.07076 2.07038 1.94471 1.95886 1.96257 1.94589 1.91577 1.90355 1.89847 1.93494 1.86339 1.97275 1.89360 1.90194 1.90346 1.93315 1.85482 1.98231 1.94815 1.87488 1.90313 1.89038 1.85994 2.12092 2.08894 2.07302 2.08274 2.14078 2.05966 1.98052 1.94501 1.86814 1.90872 1.89454 1.86208 2.08752 2.08395 2.11172 2.12733 2.07761 2.07824 1.92264 1.96729 1.92277 1.88800 1.87250 1.88770 2.11753 2.08471 2.08093 2.09888 2.07729 2.10702 2.09684 2.08570 2.10064 1.92084 1.96303 1.92025 1.89026 1.89411 1.87347 2.11261 2.06971 2.10086 2.10158 2.09475 2.08685 2.09103 2.10151 2.09064 -2.86683 1.25613 -0.77678 1.19765 -0.96258 -2.99548 2.92539 -1.19396 0.83581 -1.14111 1.02272 3.05249 -3.07550 1.09715 -1.01310 0.99859 -1.11195 3.06099 3.11600 -1.05378 0.95869 -1.06233 1.05107 3.06355 0.97352 3.08692 -1.18379 3.04734 -1.05131 0.96613 0.93238 3.11691 -1.14883 -1.11145 1.07308 3.09052 -1.36603 1.74903 2.80936 -0.35878 0.77399 -2.39414 3.10485 -0.04039 -0.01044 3.12750 -3.10560 0.03279 0.01019 -3.13462 0.00372 -3.13999 -3.13440 0.00508 -3.14093 -0.00732 -0.00294 3.13068 -0.91134 1.19794 -2.99769 -3.09478 -0.98550 1.10205 1.16315 -3.01076 -0.92321 0.00362 -3.14072 -3.13582 0.00302 -0.00227 3.14125 3.13718 -0.00249 -0.00289 3.14017 -3.14128 0.00179 -0.00212 3.13795 -3.13575 0.00432 -0.00417 3.13593 3.14022 -0.00286 -0.00283 -3.14124 3.13681 -0.00160 0.00507 -3.13969 -3.13501 0.00342 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00007 -0.00003 0.00003 0.00000 0.00007 -0.00001 0.00000 -0.00003 0.00002 0.00006 0.00006 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 0.00005 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00065 0.00030 0.00024 -0.00015 -0.00024 -0.00014 0.00006 0.00007 0.00042 -0.00003 -0.00004 0.00003 0.00013 -0.00008 -0.00001 0.00038 0.00002 -0.00040 -0.00021 0.00014 0.00005 -0.00007 0.00007 0.00000 0.00004 -0.00006 0.00002 0.00013 -0.00002 -0.00008 -0.00004 0.00013 -0.00014 -0.00003 0.00001 0.00002 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-0.00001 0.00001 0.00041 0.00041 0.00045 0.00023 0.00023 0.00027 0.00031 0.00029 0.00028 0.00049 0.00047 0.00045 0.00046 0.00047 0.00046 0.00031 0.00032 0.00031 -0.00030 -0.00025 -0.00022 -0.00024 -0.00020 -0.00017 -0.00024 -0.00019 -0.00016 -0.00001 0.00003 0.00000 -0.00007 -0.00003 -0.00005 -0.00003 0.00001 -0.00001 0.00002 -0.00003 -0.00005 -0.00010 -0.00009 -0.00013 0.00010 0.00019 0.00015 0.00023 -0.00007 -0.00001 -0.00011 -0.00005 -0.00008 -0.00006 -0.00016 -0.00014 0.00004 0.00007 0.00012 0.00015 0.00024 0.00026 0.00027 0.00023 0.00025 0.00026 0.00025 0.00027 0.00027 -0.00003 -0.00001 -0.00005 -0.00003 0.00005 0.00005 0.00008 0.00007 0.00000 -0.00001 -0.00006 -0.00007 -0.00002 0.00000 -0.00005 -0.00003 0.00007 0.00008 0.00005 0.00006 0.00005 0.00002 0.00006 0.00003 -0.00006 -0.00004 -0.00009 -0.00006 -0.00013 -0.00008 -0.00006 0.00000 0.00001 0.00006 0.00001 0.00000 -0.00004 0.00001 0.00007 0.00006 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00005 0.00005 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00064 0.00037 0.00032 -0.00014 -0.00021 -0.00013 0.00008 0.00001 0.00041 -0.00006 0.00002 -0.00003 0.00015 -0.00009 0.00002 0.00033 0.00008 -0.00043 -0.00022 0.00021 0.00001 -0.00011 0.00010 0.00001 0.00005 -0.00006 0.00002 0.00013 0.00001 -0.00009 -0.00007 0.00017 -0.00016 -0.00004 0.00000 0.00004 -0.00004 0.00002 0.00003 -0.00018 0.00022 -0.00010 -0.00004 -0.00008 0.00016 -0.00001 0.00003 -0.00002 0.00001 0.00003 -0.00004 0.00003 0.00001 -0.00004 0.00011 -0.00013 -0.00003 0.00004 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00753 -0.00756 -0.00736 -0.00775 -0.00778 -0.00758 0.00109 0.00110 0.00086 0.00134 0.00135 0.00111 -0.00144 -0.00142 -0.00171 -0.00114 -0.00112 -0.00141 -0.00498 -0.00481 -0.00479 -0.00510 -0.00493 -0.00492 -0.00480 -0.00463 -0.00462 -0.01100 -0.01082 -0.01081 -0.01071 -0.01052 -0.01052 -0.01125 -0.01107 -0.01107 -0.00113 -0.00113 -0.00122 -0.00122 -0.00128 -0.00128 0.00044 0.00045 0.00044 0.00045 -0.00020 -0.00016 -0.00020 -0.00016 -0.00035 -0.00037 -0.00037 -0.00038 0.00036 0.00046 0.00037 0.00047 0.00010 0.00014 0.00005 0.00004 0.00009 0.00000 0.00018 0.00022 0.00014 0.00003 0.00008 0.00004 0.00009 0.00011 0.00011 0.00010 0.00010 -0.00013 -0.00004 -0.00017 -0.00008 -0.00009 -0.00010 -0.00019 -0.00020 0.00021 0.00012 0.00016 0.00007 0.00018 0.00009 0.00018 0.00010 -0.00019 -0.00011 -0.00018 -0.00010 2.80673 2.81167 2.79396 2.93970 2.91528 2.09010 2.08970 2.87623 2.09188 2.09515 2.12551 2.09424 2.73661 2.64922 2.74402 2.71550 2.90994 2.12209 2.09196 2.70960 2.71151 2.70059 2.07279 2.08316 2.11950 2.08328 2.64024 2.06915 2.63533 2.07228 2.07043 2.08703 2.08717 2.08925 2.63748 2.07279 2.70298 2.07076 2.07038 1.94407 1.95923 1.96289 1.94575 1.91556 1.90342 1.89855 1.93495 1.86380 1.97270 1.89362 1.90191 1.90361 1.93306 1.85483 1.98264 1.94823 1.87445 1.90291 1.89059 1.85995 2.12082 2.08904 2.07303 2.08278 2.14072 2.05967 1.98066 1.94502 1.86805 1.90865 1.89471 1.86192 2.08747 2.08395 2.11176 2.12729 2.07763 2.07827 1.92246 1.96752 1.92267 1.88796 1.87242 1.88787 2.11751 2.08474 2.08091 2.09889 2.07732 2.10697 2.09687 2.08572 2.10060 1.92096 1.96291 1.92022 1.89030 1.89410 1.87348 2.11260 2.06974 2.10085 2.10159 2.09474 2.08686 2.09104 2.10150 2.09064 -2.87436 1.24856 -0.78414 1.18990 -0.97036 -3.00306 2.92648 -1.19286 0.83667 -1.13977 1.02407 3.05360 -3.07694 1.09573 -1.01480 0.99744 -1.11307 3.05957 3.11103 -1.05859 0.95390 -1.06743 1.04614 3.05862 0.96872 3.08229 -1.18841 3.03634 -1.06213 0.95531 0.92168 3.10639 -1.15935 -1.12270 1.06201 3.07945 -1.36715 1.74790 2.80813 -0.36000 0.77271 -2.39542 3.10529 -0.03994 -0.01001 3.12795 -3.10580 0.03262 0.00998 -3.13478 0.00336 -3.14035 -3.13476 0.00470 -3.14057 -0.00686 -0.00257 3.13115 -0.91124 1.19808 -2.99764 -3.09473 -0.98541 1.10205 1.16332 -3.01054 -0.92307 0.00365 -3.14065 -3.13578 0.00311 -0.00215 3.14136 3.13728 -0.00239 -0.00302 3.14014 -3.14145 0.00171 -0.00221 3.13785 -3.13593 0.00412 -0.00396 3.13606 3.14039 -0.00279 -0.00265 -3.14114 3.13699 -0.00150 0.00488 -3.13980 -3.13518 0.00332 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.066237 0.013642 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -1.045524e-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 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 4 7 10 3 4 18 19 5 20 21 22 23 6 9 8 11 14 24 25 12 15 13 26 27 28 29 16 30 13 31 32 33 34 35 17 36 17 37 38 1.4853 1.4879 1.4785 1.5556 1.5427 1.106 1.1058 1.522 1.107 1.1087 1.1247 1.1082 1.4482 1.4019 1.4521 1.437 1.5399 1.1229 1.107 1.4339 1.4349 1.4291 1.0969 1.1024 1.1216 1.1024 1.3971 1.0949 1.3945 1.0966 1.0956 1.1044 1.1045 1.1056 1.3957 1.0969 1.4304 1.0958 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 3 3 3 4 4 18 2 2 2 5 5 20 1 1 1 2 2 22 3 3 6 5 5 8 1 1 1 14 14 24 6 6 12 5 5 13 1 1 1 27 27 28 6 6 16 8 8 13 9 9 12 7 7 7 33 33 34 8 8 17 11 11 17 15 15 16 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 7 10 10 4 18 19 18 19 19 5 20 21 20 21 21 2 22 23 22 23 23 6 9 9 8 11 11 14 24 25 24 25 25 12 15 15 13 26 26 27 28 29 28 29 29 16 30 30 13 31 31 12 32 32 33 34 35 34 35 35 17 36 36 17 37 37 16 38 38 111.4235 112.2344 112.4472 111.4911 109.7654 109.0652 108.7745 110.8641 106.7644 113.0304 108.4952 108.9732 109.0603 110.7616 106.2732 113.5778 111.6208 107.4226 109.0416 108.311 106.5666 121.52 119.6877 118.7753 119.3321 122.6579 118.0097 113.4756 111.4409 107.0368 109.3615 108.549 106.6891 119.6058 119.4014 120.9927 121.887 119.0383 119.0744 110.1594 112.7175 110.1664 108.1744 107.2863 108.1575 121.3253 119.4449 119.2283 120.2569 119.0198 120.7231 120.1399 119.5021 120.358 110.0563 112.4736 110.0223 108.3037 108.5246 107.3417 121.0435 118.5858 120.3707 120.4119 120.0204 119.5676 119.8072 120.4079 119.7846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 10 10 10 4 4 4 10 10 10 4 4 4 7 7 7 4 4 4 18 18 18 19 19 19 3 3 3 18 18 18 19 19 19 2 2 20 20 21 21 3 3 9 9 3 3 6 6 5 5 11 11 5 5 8 8 1 1 1 24 24 24 25 25 25 6 6 15 15 6 6 12 12 5 5 26 26 6 6 30 30 8 8 31 31 8 8 36 36 11 11 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 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 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 13 13 13 13 17 17 17 17 17 17 17 2 22 23 2 22 23 14 24 25 14 24 25 27 28 29 27 28 29 5 20 21 5 20 21 5 20 21 1 22 23 1 22 23 1 22 23 6 9 6 9 6 9 8 11 8 11 13 26 13 26 12 15 12 15 16 30 16 30 33 34 35 33 34 35 33 34 35 13 31 13 31 17 36 17 36 12 32 12 32 17 37 17 37 9 32 9 32 16 38 16 38 15 38 15 -164.2573 71.9707 -44.5062 68.6204 -55.1516 -171.6285 167.6127 -68.409 47.8884 -65.3808 58.5975 174.895 -176.2131 62.8621 -58.0462 57.2147 -63.7101 175.3816 178.5338 -60.3773 54.929 -60.867 60.2219 175.5282 55.7785 176.8674 -67.8263 174.5998 -60.2358 55.3549 53.4215 178.5859 -65.8234 -63.6812 61.4832 177.0739 -78.2675 100.212 160.9642 -20.5563 44.3463 -137.1743 177.8945 -2.3144 -0.5984 179.1926 -177.9376 1.8785 0.5836 -179.6003 0.2131 -179.908 -179.5876 0.2913 -179.962 -0.4192 -0.1683 179.3745 -52.2157 68.6368 -171.7551 -177.3176 -56.4651 63.143 66.6434 -172.5041 -52.896 0.2075 -179.9501 -179.6694 0.1729 -0.1298 179.9802 179.7474 -0.1426 -0.1659 179.9187 -179.9819 0.1027 -0.1213 179.7913 -179.665 0.2475 -0.2389 179.6758 179.9214 -0.1639 -0.1622 -179.9796 179.7259 -0.0915 0.2903 -179.8911 -179.6226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1778999999999 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3.301705 4.256523 2.351629 3.621671 5.311183 4.508196 7.417679 6.447634 0.000000 2.127124 4.045875 5.538647 3.414557 6.483319 6.808799 2.703527 7.960001 7.380245 1.102355 6.378528 8.696187 8.441708 2.689550 8.592374 7.157380 8.244317 4.171103 3.783284 6.028938 5.748661 3.749532 4.216232 3.065499 3.722966 7.455328 0.000000 2.173690 3.572838 4.795993 2.789689 5.867870 6.072350 2.801905 7.360846 6.992844 1.121611 5.384979 8.281784 8.123667 3.538386 7.924014 6.144269 7.404416 4.165254 3.232886 5.393177 4.673872 2.570617 3.738801 2.610484 3.762906 7.171086 1.801248 0.000000 2.127264 2.733275 4.174233 2.704567 4.918354 5.088452 3.418758 6.214598 5.909857 1.102424 4.653628 7.022795 6.893054 4.019052 6.818225 5.439645 6.491254 3.012831 2.153963 4.881220 4.408183 3.029361 3.736580 3.773894 4.214769 6.164662 1.775598 1.801113 0.000000 4.845668 2.987264 2.657991 3.826665 2.769488 2.193350 6.052200 3.472442 4.158811 4.653064 1.094949 4.680718 4.948109 7.314520 3.926183 2.155207 3.441757 3.890495 2.430018 3.710475 2.179243 3.459211 4.572066 6.045321 6.364387 4.875154 5.681577 4.503723 4.054607 0.000000 8.677537 6.239842 5.487463 7.746229 3.966485 3.483426 10.038998 2.187244 3.447835 8.838645 4.661516 1.096603 2.170223 11.064776 2.718242 4.908885 4.109402 6.119159 6.086316 5.928167 6.001107 8.080401 8.043902 10.527406 10.023223 4.343185 9.631603 9.270838 7.951974 5.627889 0.000000 7.878032 5.543085 4.716017 6.912474 3.454846 3.949919 9.065481 3.449996 2.187409 8.438920 5.385932 2.165536 1.095623 10.075781 4.658910 6.195535 5.894382 5.177866 5.830395 4.700403 5.496067 7.455990 6.888728 9.685757 8.804928 2.501649 9.218140 9.018184 7.747645 6.026470 2.508521 0.000000 2.740556 5.000472 6.355076 4.059408 7.462330 8.269148 2.181124 9.424363 7.973680 3.365505 8.235849 9.806041 9.151959 1.104401 10.371737 9.296461 10.320538 4.722408 5.357027 6.343175 6.790249 4.767623 4.125367 3.105247 2.543760 7.639307 2.921772 4.114019 4.120547 7.548839 10.768357 9.680074 0.000000 2.901089 5.406106 6.796799 4.305792 7.970677 8.552172 2.211633 9.783056 8.740634 2.863687 8.213157 10.399955 9.933390 1.104490 10.555158 9.119724 10.265297 5.443972 5.506092 6.985541 6.987951 4.643901 4.661748 2.533478 3.102023 8.574873 2.194473 3.219711 3.832783 7.410614 11.381084 10.607709 1.790465 0.000000 3.471788 5.907483 7.103175 4.613520 8.408014 9.225553 2.181576 10.505053 9.033861 4.084104 9.038532 10.984101 10.320754 1.105586 11.437934 10.102142 11.264433 5.891114 6.312334 7.016973 7.310189 4.998512 4.543767 2.540532 2.453674 8.665530 3.729606 4.412493 5.085252 8.197642 12.003085 10.895365 1.793845 1.780497 0.000000 8.954985 6.648235 6.049278 8.087551 4.683730 3.479576 10.376378 2.183595 4.896641 8.742085 3.928236 2.711109 4.099965 11.415658 1.096871 3.444892 2.167732 6.823024 6.125504 6.822478 6.233079 8.167511 8.652876 10.680444 10.587262 5.973644 9.538352 8.955395 7.772983 5.023044 2.469895 4.806944 11.279981 11.521080 12.414875 0.000000 6.891939 5.273496 5.052977 6.130294 4.693139 3.462036 8.124968 3.942422 5.902475 6.281855 2.164426 5.376258 6.196395 9.232579 3.432904 1.095799 2.189413 6.032721 4.439804 6.109822 4.604610 5.695418 6.984651 8.025315 8.610300 6.837297 7.143004 5.989264 5.526615 2.480052 5.986134 7.274630 9.487548 9.102231 10.167892 4.345141 0.000000 8.716286 6.750407 6.359094 7.943349 5.411735 3.963830 10.083641 3.458956 6.192224 8.179982 3.440874 4.661479 5.891591 11.126013 2.167067 2.191600 1.095595 7.227696 5.966541 7.341786 6.195181 7.741131 8.714625 10.163608 10.493555 7.273846 8.968108 8.116329 7.251207 4.337358 4.810737 6.818818 11.193417 11.039060 12.124940 2.504792 2.515305 0.000000 0.9106129 0.1922660 0.1680202 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= 209 209 209 209 209 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 9167 LenP2D= 29507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.24D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 208 208 209 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -675.763121530422 -675.885578578800 -0.122457048378 -676.086122666233 -0.200544087433 -676.086193865348 -0.000071199115 -676.090056488291 -0.003862622943 -676.090338588363 -0.000282100072 -676.090388380706 -0.000049792343 -676.090391331604 -0.000002950898 -676.090221333974 0.000169997630 -676.090221727229 -0.000000393254 -676.090221615536 0.000000111693 -676.090221862877 -0.000000247341 -676.090221865976 -0.000000003100 -676.090221867079 -0.000000001102 -676.090221867151 -0.000000000072 -676.090221867137 0.000000000014 -676.090221867 16 6.736122015939e+02 -3.835757859318e+03 1.352915242141e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.21770861e-01 2.86377115e-01 -2.09055072e-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 7 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 -0.003420772 -0.000134999 0.005950840 0.006309174 0.002868281 -0.008594397 -0.004673104 -0.008303410 -0.007801974 0.009986426 -0.010228139 0.010335564 -0.018008333 -0.023213341 -0.009799179 -0.008130790 0.002335938 -0.003662463 -0.007008092 -0.010528928 0.009127298 0.010037995 -0.002026385 0.005109906 -0.010931600 0.004105402 -0.004854821 0.001234550 0.000131685 0.017092236 -0.000371088 0.027462946 -0.003161855 0.004771723 -0.022348128 0.005700105 0.022087964 -0.002701847 0.011440853 -0.013675151 0.002053588 -0.001584472 0.012564382 0.019462398 0.002461425 -0.021412801 0.002790909 -0.009901162 0.023334106 -0.005209315 0.011176701 -0.001563171 -0.003566738 0.002679568 -0.000309264 0.005402633 0.004602346 -0.001458073 -0.006273549 -0.001312817 -0.001088986 0.008783872 -0.001909542 0.002449517 0.012103762 -0.010695148 -0.003908889 -0.005163657 -0.003109646 -0.000546213 0.011476829 -0.010488639 0.002413212 -0.005790129 -0.004433027 -0.005567278 -0.002780141 -0.002858538 -0.008132745 -0.000987825 -0.000234799 0.002235089 0.012992500 -0.008077801 0.007277162 -0.002423045 -0.001495731 -0.006019833 -0.003760854 -0.002621024 0.005773191 0.001552681 0.002203565 0.002332196 -0.005887915 0.001838711 0.003209979 -0.003681631 0.003560187 0.000085046 0.005039567 0.003690378 -0.006987540 -0.000642565 -0.002329197 0.004553180 -0.003530230 0.002593151 -0.002008086 0.005844195 -0.001885946 0.004566919 0.004775586 0.001249346 0.027462946 0.008417022 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -676.107230403853 -676.107861733466 -0.000631329613 -676.107861041259 0.000000692207 -676.107864748037 -0.000003706778 -676.107753926924 0.000110821113 -676.107754169740 -0.000000242816 -676.107754088400 0.000000081340 -676.107754325422 -0.000000237022 -676.107754331547 -0.000000006125 -676.107754332043 -0.000000000497 -676.107754332096 -0.000000000052 -676.107754332094 0.000000000002 -676.107754332 12 6.724293618123e+02 -3.794183980807e+03 1.332847699611e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.982507 -9.914036 -9.913685 -9.913294 -9.913063 -9.911914 -9.905114 -9.904717 -9.903845 -9.903327 -9.903015 -9.902768 -9.901140 -9.899818 -9.898104 -9.888657 -9.879247 -0.829240 -0.791910 -0.745096 -0.720928 -0.689396 -0.667502 -0.667336 -0.649611 -0.619941 -0.586782 -0.558546 -0.550389 -0.533582 -0.511345 -0.505816 -0.458622 -0.451897 -0.439684 -0.426139 -0.422061 -0.404110 -0.393821 -0.386893 -0.380947 -0.368464 -0.362901 -0.360413 -0.353410 -0.347682 -0.339431 -0.331620 -0.325272 -0.320088 -0.310579 -0.308332 -0.300051 -0.292261 -0.290782 -0.284813 -0.279508 -0.275260 -0.245675 -0.218740 -0.189072 -0.156173 -0.067164 -0.038627 -0.005409 0.049622 0.077192 0.082530 0.096298 0.103380 0.113164 0.114850 0.117281 0.123146 0.126378 0.132062 0.134954 0.136017 0.140969 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 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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 1.15943 0.83088 0.83283 0.75137 0.89394 1.04194 1.06525 0.06424 0.18488 0.25049 1.17430 0.81415 0.72517 0.62615 0.85312 0.92114 0.88103 0.05998 0.22272 0.13585 1.17425 0.81415 0.71788 0.70551 0.86166 0.92850 0.88657 0.08945 0.24890 0.15655 1.17437 0.81417 0.73198 0.62178 0.84491 0.92549 0.84780 0.04298 0.21129 0.11782 1.17440 0.81385 0.75536 0.40287 0.87886 0.91788 0.77763 -0.12837 -0.15689 0.13786 1.17435 0.81374 0.75000 0.50220 0.88910 0.91671 0.79912 -0.13168 -0.03839 0.14778 1.17437 0.81424 0.73381 0.60444 0.80014 0.93607 0.88035 0.03175 0.19262 0.12801 1.17436 0.81380 0.75494 0.44733 0.89018 0.92353 0.79117 -0.22919 -0.07915 0.11906 1.17439 0.81403 0.75130 0.56019 0.89522 0.92836 0.79048 0.17296 0.13408 0.23910 1.17428 0.81433 0.73229 0.70287 0.95004 0.81507 0.91496 0.22589 0.11747 0.19586 1.17437 0.81398 0.75153 0.55405 0.91271 0.91362 0.79000 0.19029 0.04292 0.24416 1.17437 0.81400 0.75113 0.57019 0.91003 0.91293 0.79269 0.20122 0.09456 0.24039 1.17440 0.81413 0.75366 0.52412 0.88871 0.93876 0.78070 0.03150 0.12943 0.20853 1.17425 0.81434 0.72530 0.68431 0.88894 0.92235 0.89585 0.17833 0.23727 0.18253 1.17438 0.81399 0.75233 0.55966 0.90366 0.92029 0.78734 0.18096 0.10350 0.24097 1.17440 0.81411 0.75299 0.53596 0.88580 0.93759 0.78281 0.02379 0.15200 0.21056 1.17441 0.81415 0.75366 0.53436 0.89180 0.93235 0.78252 0.08225 0.07377 0.20571 0.51148 0.25795 0.51683 0.25621 0.51457 0.27046 0.51297 0.28162 0.51050 0.32155 0.51666 0.27681 0.51108 0.31810 0.51736 0.27456 0.51688 0.24848 0.51504 0.25324 0.50799 0.31184 0.51513 0.25228 0.51823 0.24266 0.51594 0.24646 0.51643 0.25911 0.50828 0.26169 0.51277 0.27334 0.50972 0.27984 0.51607 0.24754 0.51645 0.25839 0.51621 0.25646 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 N 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 -0.075245 -0.413617 -0.583419 -0.332581 0.426546 0.177072 -0.295785 0.393979 -0.460112 -0.643061 -0.387609 -0.461520 -0.243928 -0.703473 -0.437080 -0.270005 -0.244979 0.230577 0.226960 0.214966 0.205412 0.167948 0.206527 0.170826 0.208079 0.234638 0.231717 0.180171 0.232586 0.239103 0.237607 0.224460 0.230028 0.213892 0.210435 0.236394 0.225164 0.227328 0.00000 -2.40364404e-01 1.99766466e-01 -2.40353546e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6109 0.5078 -0.6109 1.0021 -95.7514 -94.9063 -107.3274 -1.0031 7.4394 0.3421 3.5770 4.4221 -7.9990 -1.0031 7.4394 0.3421 73.4379 -8.7430 -3.6737 34.2368 6.7380 16.2195 11.5673 -0.9097 -0.8075 -9.7414 -6783.6778 -1291.2473 -402.1943 86.5697 174.4668 103.7750 -44.0795 -1.3577 -27.9009 -1355.6418 -1289.0571 -315.7326 12.5197 21.6101 19.5306 0 -676.1077543 4.67E-9 7.69E-6 2.6593861,3.2876875,-5.9470735,-0.7457482,5.5310444,0.2543692 C01 [X(C16H21N1)] -0.2403644 0.1997665 -0.2403535 @ 0.000003256 0.000009643 -0.000025303 0.000023170 -0.000004296 0.000002324 -0.000008426 -0.000007640 0.000013600 -0.000023931 0.000012382 0.000009751 -0.000003291 0.000002250 -0.000002502 -0.000001882 0.000000527 -0.000004573 0.000027665 -0.000004231 0.000006541 0.000012350 -0.000001582 0.000007582 -0.000002838 -0.000010017 0.000010446 -0.000006768 -0.000007452 -0.000023626 -0.000009719 -0.000016519 -0.000004882 0.000001729 0.000006831 0.000004792 -0.000007324 -0.000006103 0.000006806 -0.000004371 0.000012740 0.000007627 0.000002100 -0.000011443 0.000001339 0.000009528 0.000005418 0.000000073 -0.000003941 0.000005263 -0.000005994 -0.000004176 0.000003119 0.000003163 -0.000000133 0.000008547 -0.000000859 0.000003296 -0.000004294 -0.000001581 -0.000004529 -0.000002971 -0.000003521 0.000004300 -0.000002484 0.000001688 -0.000006288 0.000003300 -0.000005140 -0.000005317 0.000005809 -0.000009305 0.000001681 -0.000001129 -0.000000705 -0.000003693 -0.000001155 0.000006388 -0.000000063 -0.000000037 0.000003333 -0.000000992 0.000003232 0.000007804 0.000006068 0.000001458 -0.000002305 -0.000002243 0.000000052 0.000001875 -0.000001156 -0.000006688 0.000005739 0.000002275 -0.000001573 0.000010299 -0.000004978 0.000002398 0.000001101 0.000001669 0.000009109 -0.000008682 0.000000307 0.000002068 -0.000005318 0.000001117 0.000001346 0.000001858 0.000000077 -0.000002690 -0.000006932 0.000005472 -0.000003189 -0.000002899 206.1778999999999 AuxInfo=1/0/N:14,10,7,17,16,13,2,15,12,9,3,11,4,8,5,6,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3/rA:38NCCCC3C3CC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s1;s6;s5;s1;s6;s8;s9s12;s7;s8;s11;s15s16;s2;s2;s3;s3;s4;s4;s7;s7;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000033235 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.1778999999999 0 1 AuxInfo=1/0/N:14,10,7,17,16,13,2,15,12,9,3,11,4,8,5,6,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3/rA:38NCCCC3C3CC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s1;s6;s5;s1;s6;s8;s9s12;s7;s8;s11;s15s16;s2;s2;s3;s3;s4;s4;s7;s7;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10727.inp" -scrdir="/scratch/" chk=000033235-Freq.chk nprocshared=4 mem=7GB #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 000033235 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 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000097 0.000030 0.081664 0.028024 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.955964e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1112.7991811044 212 492 212 62 62 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 38 38 38 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 0 206.1778999999999 AuxInfo=1/0/N:14,10,7,17,16,13,2,15,12,9,3,11,4,8,5,6,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3/rA:38NCCCC3C3CC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s1;s6;s5;s1;s6;s8;s9s12;s7;s8;s11;s15s16;s2;s2;s3;s3;s4;s4;s7;s7;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.533613 0.000000 3.898492 1.555626 0.000000 1.485327 1.542694 2.560914 0.000000 5.097877 2.566936 1.522036 3.926898 0.000000 5.783840 3.345702 2.591985 4.721380 1.448156 0.000000 1.487910 3.832513 4.990390 2.456530 6.331923 7.114362 0.000000 7.064808 4.630776 3.911760 6.084496 2.503174 1.452068 8.439776 0.000000 5.907218 3.483020 2.528933 4.813930 1.401906 2.452967 7.081907 2.834598 0.000000 1.478533 3.089802 4.523274 2.460538 5.524652 5.858911 2.465752 7.084047 6.504617 0.000000 5.606854 3.496434 3.020994 4.617295 2.531395 1.436985 6.906282 2.476540 3.787789 5.405001 0.000000 7.650662 5.181986 4.390950 6.673690 2.869893 2.494323 8.992561 1.433857 2.447112 7.863844 3.790195 0.000000 7.152144 4.719912 3.859963 6.142348 2.474715 2.854493 8.396580 2.452711 1.429078 7.614217 4.290341 1.394546 0.000000 2.531889 5.017666 6.323133 3.835577 7.556469 8.304789 1.539859 9.553856 8.219896 3.059585 8.111935 10.061551 9.464772 0.000000 7.968176 5.673589 5.084296 7.072255 3.811335 2.492603 9.372416 1.434871 4.269396 7.754832 2.831390 2.496724 3.767636 10.450852 0.000000 6.704502 4.780694 4.417994 5.849933 3.806972 2.470733 8.014138 2.846658 4.923186 6.263347 1.397148 4.280498 5.124513 9.146694 2.445098 0.000000 7.820467 5.741548 5.291699 6.981682 4.316149 2.868302 9.193771 2.464192 5.122538 7.406430 2.453809 3.774838 4.916828 10.276489 1.395682 1.430352 0.000000 2.732155 1.105999 2.192455 2.168274 2.828765 3.747986 4.021205 4.818422 3.339851 3.417666 4.191118 5.114802 4.498699 4.982151 5.948545 5.435097 6.210285 0.000000 2.842150 1.105818 2.183258 2.194968 2.778363 3.057329 4.267174 4.302237 3.875714 2.829875 2.903613 5.079851 4.908817 5.334887 5.128788 4.024932 5.024510 1.775274 0.000000 4.143639 2.176689 1.106994 2.789892 2.154639 3.468959 5.010630 4.646363 2.614784 5.064321 4.063763 4.853324 4.036922 6.353465 5.924491 5.456790 6.261694 2.510417 3.086986 0.000000 4.176721 2.184192 1.108701 2.754439 2.177652 2.812223 5.145435 4.216750 3.349458 4.665469 2.799518 4.921737 4.581500 6.581043 5.206780 4.133493 5.182366 3.098895 2.559412 1.772706 0.000000 2.168484 2.185659 2.801034 1.124732 4.208900 4.805026 2.843349 6.239559 5.286204 2.716380 4.420484 7.000180 6.602573 4.309396 7.102769 5.571823 6.832545 3.096096 2.540697 3.154364 2.527646 0.000000 2.102376 2.163846 2.743355 1.108194 4.178558 5.218408 2.553438 6.551148 4.836942 3.391556 5.315720 6.963767 6.236269 3.955712 7.667350 6.629041 7.707237 2.519763 3.092873 2.511282 3.012723 1.789944 0.000000 2.167110 4.296932 5.307369 2.810480 6.719174 7.396348 1.122934 8.784354 7.608505 2.745445 7.003937 9.462271 8.947161 2.186019 9.634794 8.044589 9.319145 4.726742 4.632257 5.387455 5.225397 2.739626 2.983074 0.000000 2.098679 3.940006 4.876186 2.571829 6.262652 7.228483 1.106989 8.547088 6.861617 3.393802 7.188350 8.965864 8.222742 2.163589 9.599588 8.402063 9.543159 4.039935 4.622414 4.652358 5.092881 3.068076 2.174793 1.788958 0.000000 5.796728 3.600995 2.712826 4.722961 2.158994 3.448152 6.823172 3.931345 1.096872 6.618262 4.683276 3.431280 2.183768 7.935410 5.366183 5.906540 6.196976 3.301705 4.256522 2.351630 3.621671 5.311183 4.508196 7.417679 6.447634 0.000000 2.127124 4.045876 5.538647 3.414557 6.483318 6.808799 2.703526 7.960001 7.380245 1.102355 6.378528 8.696187 8.441709 2.689549 8.592374 7.157380 8.244317 4.171102 3.783284 6.028938 5.748661 3.749531 4.216232 3.065498 3.722965 7.455328 0.000000 2.173691 3.572838 4.795992 2.789689 5.867869 6.072351 2.801905 7.360846 6.992844 1.121611 5.384979 8.281784 8.123667 3.538386 7.924014 6.144269 7.404416 4.165253 3.232886 5.393177 4.673872 2.570616 3.738801 2.610484 3.762905 7.171086 1.801248 0.000000 2.127264 2.733276 4.174233 2.704567 4.918354 5.088452 3.418758 6.214598 5.909857 1.102424 4.653628 7.022795 6.893055 4.019052 6.818225 5.439645 6.491255 3.012831 2.153964 4.881220 4.408184 3.029362 3.736580 3.773894 4.214769 6.164662 1.775598 1.801113 0.000000 4.845668 2.987264 2.657991 3.826664 2.769488 2.193351 6.052200 3.472442 4.158812 4.653063 1.094950 4.680719 4.948110 7.314520 3.926184 2.155207 3.441757 3.890495 2.430019 3.710475 2.179243 3.459211 4.572066 6.045320 6.364387 4.875154 5.681577 4.503723 4.054607 0.000000 8.677537 6.239841 5.487463 7.746230 3.966486 3.483426 10.038998 2.187244 3.447835 8.838646 4.661516 1.096603 2.170224 11.064776 2.718241 4.908884 4.109401 6.119159 6.086315 5.928167 6.001107 8.080401 8.043903 10.527406 10.023223 4.343185 9.631603 9.270838 7.951974 5.627890 0.000000 7.878032 5.543084 4.716017 6.912474 3.454847 3.949919 9.065480 3.449995 2.187409 8.438920 5.385932 2.165535 1.095622 10.075781 4.658910 6.195535 5.894381 5.177866 5.830395 4.700403 5.496067 7.455990 6.888728 9.685756 8.804928 2.501649 9.218140 9.018184 7.747645 6.026471 2.508522 0.000000 2.740555 5.000472 6.355075 4.059408 7.462329 8.269148 2.181123 9.424363 7.973679 3.365504 8.235848 9.806041 9.151959 1.104400 10.371737 9.296460 10.320537 4.722408 5.357027 6.343175 6.790249 4.767622 4.125366 3.105246 2.543760 7.639307 2.921772 4.114018 4.120546 7.548838 10.768357 9.680074 0.000000 2.901089 5.406107 6.796799 4.305793 7.970677 8.552173 2.211633 9.783056 8.740634 2.863687 8.213157 10.399956 9.933390 1.104491 10.555158 9.119724 10.265298 5.443973 5.506092 6.985541 6.987952 4.643901 4.661749 2.533478 3.102023 8.574874 2.194472 3.219711 3.832783 7.410614 11.381084 10.607709 1.790465 0.000000 3.471788 5.907483 7.103175 4.613520 8.408014 9.225552 2.181576 10.505052 9.033861 4.084104 9.038532 10.984101 10.320754 1.105585 11.437933 10.102142 11.264433 5.891114 6.312334 7.016972 7.310189 4.998512 4.543766 2.540532 2.453674 8.665530 3.729605 4.412493 5.085252 8.197641 12.003085 10.895365 1.793844 1.780497 0.000000 8.954985 6.648235 6.049279 8.087551 4.683730 3.479576 10.376378 2.183596 4.896641 8.742085 3.928236 2.711110 4.099966 11.415658 1.096871 3.444892 2.167731 6.823024 6.125504 6.822479 6.233079 8.167511 8.652876 10.680445 10.587262 5.973644 9.538353 8.955395 7.772984 5.023045 2.469895 4.806944 11.279981 11.521080 12.414875 0.000000 6.891939 5.273495 5.052977 6.130294 4.693139 3.462037 8.124968 3.942422 5.902475 6.281854 2.164426 5.376258 6.196396 9.232578 3.432903 1.095799 2.189413 6.032721 4.439804 6.109822 4.604610 5.695418 6.984651 8.025315 8.610299 6.837297 7.143004 5.989263 5.526615 2.480052 5.986134 7.274630 9.487547 9.102231 10.167891 4.345142 0.000000 8.716286 6.750406 6.359094 7.943348 5.411734 3.963830 10.083640 3.458955 6.192224 8.179982 3.440873 4.661479 5.891592 11.126013 2.167067 2.191599 1.095595 7.227695 5.966540 7.341786 6.195180 7.741130 8.714625 10.163608 10.493554 7.273846 8.968108 8.116329 7.251207 4.337358 4.810736 6.818817 11.193416 11.039060 12.124940 2.504792 2.515304 0.000000 C16H21N 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 0 206.1778999999999 AuxInfo=1/0/N:14,10,7,17,16,13,2,15,12,9,3,11,4,8,5,6,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3/rA:38NCCCC3C3CC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s1;s6;s5;s1;s6;s8;s9s12;s7;s8;s11;s15s16;s2;s2;s3;s3;s4;s4;s7;s7;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9106129 0.1922660 0.1680202 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= 10440 NPrTT= 52423 LenC2= 9167 LenP2D= 29507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.24D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 209 209 209 209 209 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -675.809655519409 -675.921554495993 -0.111898976584 -676.104215370360 -0.182660874367 -676.104288614148 -0.000073243787 -676.107463690928 -0.003175076780 -676.107832647066 -0.000368956139 -676.107853299048 -0.000020651981 -676.107857510472 -0.000004211424 -676.107759473142 0.000098037330 -676.107759687764 -0.000000214623 -676.107759662736 0.000000025029 -676.107759821763 -0.000000159027 -676.107759825226 -0.000000003463 -676.107759825607 -0.000000000381 -676.107759825654 -0.000000000048 -676.107759825663 -0.000000000009 -676.107759826 16 6.724292963712e+02 -3.794183831746e+03 1.332847594445e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 939524096 MDV= 684473408 LenX= 684473408 LenY= 684428023 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= 22578 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737157. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 9.30D-15 1.00D-09 XBig12= 5.03D+02 1.39D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.30D-15 1.00D-09 XBig12= 1.09D+02 2.68D+00. 114 vectors produced by pass 2 Test12= 9.30D-15 1.00D-09 XBig12= 4.76D-01 6.73D-02. 114 vectors produced by pass 3 Test12= 9.30D-15 1.00D-09 XBig12= 8.09D-05 9.02D-04. 56 vectors produced by pass 4 Test12= 9.30D-15 1.00D-09 XBig12= 1.35D-08 9.92D-06. 3 vectors produced by pass 5 Test12= 9.30D-15 1.00D-09 XBig12= 8.16D-13 6.42D-08. 2 vectors produced by pass 6 Test12= 9.30D-15 1.00D-09 XBig12= 8.58D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 517 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.171 -9.916 209.847 23.715 7.334 115.938 353.543 -23.666 445.276 69.469 27.036 202.962 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2526.800S Tue May 2 21:08:43 2017 -13.98252 -9.91404 -9.91369 -9.91329 -9.91306 -9.91191 -9.90512 -9.90472 -9.90385 -9.90333 -9.90302 -9.90277 -9.90114 -9.89982 -9.89811 -9.88866 -9.87925 -0.82924 -0.79191 -0.74510 -0.72093 -0.68940 -0.66750 -0.66734 -0.64961 -0.61994 -0.58678 -0.55855 -0.55039 -0.53358 -0.51135 -0.50582 -0.45862 -0.45190 -0.43968 -0.42614 -0.42206 -0.40411 -0.39382 -0.38689 -0.38095 -0.36847 -0.36290 -0.36041 -0.35341 -0.34768 -0.33943 -0.33162 -0.32527 -0.32009 -0.31058 -0.30833 -0.30005 -0.29226 -0.29078 -0.28482 -0.27951 -0.27526 -0.24567 -0.21874 -0.18907 -0.15618 -0.06717 -0.03862 -0.00541 0.04962 0.07719 0.08252 0.09630 0.10337 0.11316 0.11485 0.11728 0.12314 0.12638 0.13206 0.13495 0.13602 0.14097 0.14212 0.14636 0.15180 0.16068 0.16244 0.16619 0.17230 0.18084 0.19385 0.19532 0.20150 0.20459 0.21198 0.21803 0.22225 0.22832 0.23135 0.23458 0.24840 0.25234 0.25603 0.26481 0.26976 0.27813 0.28189 0.29238 0.29449 0.30565 0.30908 0.31803 0.32698 0.33564 0.34147 0.34754 0.35202 0.35612 0.36079 0.36423 0.36831 0.37478 0.38469 0.38808 0.39076 0.39268 0.39823 0.40126 0.40703 0.41149 0.42011 0.42553 0.43052 0.44095 0.44435 0.45886 0.46863 0.47433 0.48013 0.50417 0.50912 0.52643 0.53569 0.57448 0.57660 0.58610 0.59275 0.60822 0.61765 0.62401 0.64482 0.64805 0.68333 0.72407 0.73813 0.75462 0.78254 0.81206 0.82636 0.85097 0.85657 0.86529 0.89857 0.90911 0.93666 0.94347 0.95852 0.97043 0.98055 0.99311 0.99587 1.01209 1.02192 1.04012 1.04824 1.06029 1.06939 1.07504 1.09337 1.11374 1.12868 1.13430 1.15814 1.16781 1.17530 1.18800 1.20439 1.22975 1.24541 1.27377 1.30062 1.31299 1.35434 1.37887 1.43486 1.47005 1.48290 1.55525 22.30619 22.47874 22.51489 22.56696 22.57419 22.58230 22.59514 22.62158 22.64318 22.65937 22.67780 22.68454 22.70640 22.73109 22.77062 22.80092 31.54635 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 N 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 -0.075253 -0.413586 -0.583404 -0.332580 0.426496 0.177115 -0.295752 0.394093 -0.460120 -0.643096 -0.387632 -0.461545 -0.243906 -0.703504 -0.437098 -0.270013 -0.245017 0.230560 0.226953 0.214963 0.205391 0.167962 0.206509 0.170827 0.208071 0.234634 0.231720 0.180166 0.232595 0.239104 0.237615 0.224453 0.230038 0.213901 0.210444 0.236396 0.225161 0.227338 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 N C C C C C C C C C C C C C C C C -0.075253 0.043927 -0.163050 0.041891 0.426496 0.177115 0.083146 0.394093 -0.225486 0.001385 -0.148528 -0.223930 -0.019453 -0.049121 -0.200702 -0.044852 -0.017679 0.00000 2.45663130e-01 1.78453008e-01 2.51679251e-01 2.21171430e+02 -9.91627846e+00 2.09846609e+02 2.37154006e+01 7.33448555e+00 1.15937648e+02 -9.3376 -4.2341 -0.0005 -0.0005 -0.0001 7.0520 23.1988 27.4602 45.5850 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6167 26.9822 45.5683 70.8273 103.6279 111.5769 137.7471 164.0978 178.1126 197.0616 238.0340 249.1726 282.2735 292.1357 350.4054 358.9332 409.3393 430.1895 440.7045 471.9564 482.8054 505.6899 513.2661 565.6163 598.4852 654.7832 702.0462 743.1493 758.0678 778.0793 786.6504 790.6353 803.3078 812.7509 850.8895 868.8278 878.8478 915.8690 947.3213 958.8574 982.0675 990.5373 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